diff --git a/data/dsgdb7ae.xyz b/data/dsgdb7ae.xyz new file mode 100644 index 0000000000000000000000000000000000000000..0295cdfbbbe06d0b06adf41cf43953cab48e8edf --- /dev/null +++ b/data/dsgdb7ae.xyz @@ -0,0 +1,132144 @@ +5 +-417.96 +C 0.99826 -0.00246 -0.00436 +H 2.09021 -0.00243 0.00414 +H 0.63379 1.02686 0.00414 +H 0.62704 -0.52773 0.87811 +H 0.64136 -0.50747 -0.90540 + +8 +-712.42 +C 1.00404 -0.00295 -0.00640 +C 2.51596 -0.00702 0.00059 +H 0.62235 1.02240 -0.00164 +H 0.61411 -0.51974 0.87561 +H 0.62237 -0.50842 -0.89857 +H 2.89765 0.50210 0.89062 +H 2.90589 0.50609 -0.88357 +H 2.89763 -1.03243 0.00006 + +6 +-564.21 +C 0.98916 0.00010 0.00000 +C 2.32492 -0.00017 -0.00000 +H 0.42941 0.93014 0.00000 +H 0.42907 -0.92985 0.00000 +H 2.88500 0.92980 -0.00000 +H 2.88467 -0.93020 0.00000 + +4 +-404.88 +C 0.99495 0.00000 0.00000 +C 2.19521 0.00000 0.00000 +H -0.07071 0.00000 0.00000 +H 3.26087 0.00000 0.00000 + +9 +-808.87 +C 1.00548 -0.00068 0.00431 +C 2.52013 0.00158 0.00124 +O 3.00440 1.33661 0.01174 +H 0.61753 -1.02241 0.01111 +H 0.61669 0.51848 -0.87737 +H 0.62211 0.53003 0.88135 +H 2.91217 -0.50714 -0.88547 +H 2.90599 -0.50836 0.88953 +H 2.66573 1.77707 -0.78589 + +7 +-677.16 +C 0.99382 0.00934 -0.00221 +C 2.48917 0.03821 -0.01128 +O 3.13977 1.04803 -0.26597 +H 0.65238 -1.01326 -0.19271 +H 0.60307 0.66173 -0.78594 +H 0.62986 0.33137 0.97585 +H 2.98792 -0.88891 0.31445 + +9 +-796.98 +C 0.98270 -0.00179 0.00455 +O 2.40330 0.02363 0.00000 +C 2.90147 1.35426 -0.00455 +H 0.65650 -1.04555 0.00312 +H 0.58759 0.48886 -0.89020 +H 0.59362 0.48472 0.90444 +H 3.99424 1.31334 -0.00312 +H 2.57085 1.89049 0.89020 +H 2.57275 1.88342 -0.90444 + +9 +-860.33 +C -0.02667 0.86637 -0.05693 +C -0.73554 -0.45848 -0.05710 +C 0.76283 -0.40816 0.04262 +H 0.01642 1.42070 -0.98712 +H -0.10636 1.48588 0.82905 +H -1.17212 -0.80135 -0.98749 +H -1.29528 -0.73610 0.82854 +H 1.21789 -0.65175 0.99563 +H 1.34068 -0.71716 -0.82075 + +11 +-1008.49 +C 0.98998 -0.01336 0.00412 +C 2.50892 0.01651 0.00826 +C 3.04164 1.43936 0.00647 +H 0.63090 -1.04741 0.00051 +H 0.58974 0.48838 -0.88273 +H 0.58540 0.48354 0.89177 +H 2.88677 -0.51545 -0.87182 +H 2.88159 -0.51146 0.89294 +H 2.71140 1.98078 -0.88594 +H 4.13606 1.43474 0.01521 +H 2.69703 1.98882 0.88850 + +9 +-861.73 +C 0.97512 -0.01044 0.00782 +C 2.46737 0.02625 0.01091 +C 3.17572 1.16221 -0.01009 +H 0.62836 -1.04800 -0.03704 +H 0.57103 0.51413 -0.86362 +H 0.57263 0.43807 0.92139 +H 2.98993 -0.92701 0.03015 +H 2.69154 2.13386 -0.02771 +H 4.26142 1.14094 -0.00757 + +7 +-708.37 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +H 0.59838 1.01818 0.03530 +H 0.61955 -0.50800 0.89310 +H 0.56304 -0.49707 -0.87059 +H 4.70054 -0.00000 -0.00000 + +8 +-725.93 +C -0.05592 0.88215 -0.06572 +C -0.76458 -0.44300 -0.06512 +N 0.69192 -0.37016 -0.08060 +H -0.04144 1.45388 -0.98502 +H -0.02509 1.45809 0.84995 +H -1.23275 -0.77324 -0.98413 +H -1.22649 -0.78784 0.85109 +H 1.07883 -0.57668 0.84246 + +10 +-879.38 +C 1.00395 0.00536 0.00508 +C 2.52253 0.01872 0.01222 +N 3.01901 1.38828 0.02274 +H 0.63581 -1.02559 0.00151 +H 0.60623 0.50811 -0.88309 +H 0.59932 0.50484 0.89174 +H 2.90327 -0.50433 -0.87130 +H 2.89205 -0.50740 0.89821 +H 2.70258 1.87514 -0.81497 +H 4.03719 1.37925 -0.01961 + +6 +-618.72 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +N 3.59501 0.00000 0.00000 +H 0.60643 1.02152 0.01169 +H 0.60642 -0.52089 0.87883 +H 0.60643 -0.50063 -0.89050 + +10 +-871.19 +C 1.00460 -0.00103 -0.00103 +N 2.46072 0.01316 0.00989 +C 2.96822 1.37810 0.00297 +H 0.64964 -1.03648 0.00675 +H 0.60439 0.48529 -0.89694 +H 0.59689 0.49307 0.88716 +H 2.80732 -0.47777 -0.81352 +H 2.63466 1.92969 0.88827 +H 2.65371 1.91920 -0.89570 +H 4.06258 1.36064 0.01949 + +7 +-653.44 +C -0.08376 0.89650 -0.06111 +C -0.79266 -0.42854 -0.06143 +O 0.63598 -0.34073 0.01330 +H -0.02732 1.45185 -0.98865 +H -0.12585 1.50407 0.83385 +H -1.22310 -0.78328 -0.98916 +H -1.32161 -0.73104 0.83330 + +10 +-1010.86 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.07816 0.00000 0.00000 +H 0.60609 1.02033 0.01167 +H 0.60609 -0.52027 0.87779 +H 0.60609 -0.50006 -0.88947 +H 5.47207 1.02033 -0.01167 +H 5.47207 -0.52027 -0.87779 +H 5.47207 -0.50006 0.88947 + +12 +-1159.41 +C 0.92538 -0.12223 -0.10119 +C 2.42193 0.03901 0.11308 +C 2.82758 1.48366 0.08285 +C 3.38790 2.12769 1.11425 +H 0.65345 -1.18271 -0.08832 +H 0.61481 0.29387 -1.06609 +H 0.35577 0.38278 0.68681 +H 2.96259 -0.49476 -0.67636 +H 2.70232 -0.42721 1.06458 +H 2.65808 2.02396 -0.84660 +H 3.58177 1.63171 2.06031 +H 3.66530 3.17417 1.03100 + +10 +-1003.91 +C 1.00012 -0.05480 0.00296 +C 2.52000 0.00000 0.00000 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +H 0.65816 -1.09407 0.00206 +H 0.58495 0.44112 -0.88059 +H 0.58856 0.43841 0.88971 +H 2.89576 -0.53279 -0.88076 +H 2.89928 -0.53415 0.87843 +H 3.75486 3.48771 0.00000 + +11 +-1018.41 +C 0.34286 1.04017 -0.13399 +C 0.96652 -0.31841 0.21410 +N -0.32324 -0.95557 -0.15000 +C -0.99497 0.33641 0.13368 +H 0.59363 1.87235 0.52752 +H 0.48728 1.34465 -1.17676 +H 1.22798 -0.44065 1.27177 +H 1.81974 -0.62171 -0.39905 +H -0.37089 -1.21977 -1.13486 +H -1.81134 0.59096 -0.54790 +H -1.35432 0.42183 1.16584 + +11 +-1025.03 +C 1.00156 -0.01355 -0.05595 +C 2.49005 -0.04836 0.00063 +C 3.27465 -0.74682 -1.07860 +N 3.25826 0.71113 -0.97891 +H 0.61677 0.74763 0.62851 +H 0.59283 -0.98145 0.24797 +H 0.62956 0.21346 -1.05994 +H 2.87066 -0.07689 1.01479 +H 2.74158 -1.16943 -1.92121 +H 4.19907 -1.24220 -0.81106 +H 4.12799 1.05930 -0.57134 + +13 +-1174.99 +C 0.98876 -0.03025 -0.00158 +C 2.50908 0.01159 0.00248 +C 3.02573 1.44818 0.00888 +N 4.48359 1.46129 0.00431 +H 0.63834 -1.06705 -0.00618 +H 0.58501 0.46875 -0.88828 +H 0.58045 0.46255 0.88650 +H 2.88380 -0.51917 -0.88120 +H 2.87852 -0.52632 0.88403 +H 2.66040 1.97856 0.89522 +H 2.66090 1.98380 -0.87415 +H 4.83421 0.99079 0.83689 +H 4.81272 2.42450 0.06072 + +7 +-768.02 +C 0.97771 -0.00358 -0.00000 +C 2.31605 0.02273 0.00000 +C 3.05569 1.23696 0.00000 +N 3.66317 2.22480 0.00000 +H 0.44127 -0.94700 -0.00000 +H 0.38575 0.90892 -0.00000 +H 2.88229 -0.90130 0.00000 + +5 +-596.35 +C 0.93953 0.00000 0.00000 +C 2.14023 0.00000 0.00000 +C 3.67637 0.00000 0.00000 +N 4.83633 0.00000 0.00000 +H -0.12600 0.00000 0.00000 + +13 +-1177.16 +C 0.99515 0.00856 0.00417 +C 2.51984 0.00621 0.00297 +C 3.06609 -0.73363 -1.21401 +N 3.00808 1.38527 0.01919 +H 0.60352 0.52844 0.88615 +H 0.60774 -1.01590 0.02419 +H 0.59014 0.50289 -0.88675 +H 2.87191 -0.49429 0.91114 +H 2.74104 -0.26590 -2.15077 +H 2.72049 -1.77312 -1.22061 +H 4.16193 -0.74846 -1.20644 +H 2.70035 1.87102 -0.82350 +H 4.02757 1.38771 -0.01227 + +9 +-914.2 +C 1.00119 -0.05258 0.00343 +C 2.52000 0.00000 0.00000 +C 3.00202 1.36117 0.00000 +N 3.38623 2.44616 0.00000 +H 0.65646 -1.09150 0.00110 +H 0.58538 0.44566 -0.87937 +H 0.58974 0.44021 0.89132 +H 2.89539 -0.53202 -0.88118 +H 2.89954 -0.53378 0.87831 + +12 +-1155.53 +C 0.33723 1.02278 -0.13048 +C 0.99607 -0.33062 0.21120 +C -0.32985 -0.99629 -0.21134 +C -1.02069 0.34049 0.13055 +H 0.58767 1.85483 0.53191 +H 0.48316 1.33457 -1.17072 +H 1.23193 -0.45104 1.27487 +H 1.87361 -0.59675 -0.38285 +H -0.37414 -1.25730 -1.27479 +H -0.64058 -1.85872 0.38291 +H -1.83865 0.63707 -0.53221 +H -1.35867 0.41002 1.17084 + +13 +-1168.84 +C 0.98959 -0.05939 0.00448 +C 2.50978 -0.01178 -0.01021 +N 2.96233 1.37831 0.00612 +C 4.41693 1.45515 0.00907 +H 0.64538 -1.09826 -0.01758 +H 0.56856 0.45410 -0.86645 +H 0.58650 0.40981 0.90820 +H 2.87238 -0.51754 -0.91248 +H 2.89453 -0.55241 0.86235 +H 2.59820 1.84608 0.83585 +H 4.83986 0.98967 -0.88699 +H 4.84254 0.97640 0.89688 +H 4.72624 2.50488 0.01158 + +11 +-1017.37 +C 1.14415 -0.00670 -0.09328 +N 2.59761 -0.07777 0.02586 +C 3.23464 -0.74655 -1.10312 +C 3.30411 0.75149 -0.94366 +H 0.75942 0.75106 0.59729 +H 0.70254 -0.96770 0.19016 +H 0.78458 0.24431 -1.09875 +H 2.60718 -1.15906 -1.88313 +H 4.11973 -1.32460 -0.86746 +H 4.23751 1.18330 -0.60266 +H 2.72990 1.37318 -1.61959 + +13 +-1163.14 +C 0.99936 0.00416 -0.01126 +N 2.46131 0.01111 -0.01432 +C 2.97333 -0.71239 -1.17698 +C 2.96586 1.38322 -0.00343 +H 0.61376 0.50971 0.88150 +H 0.61919 -1.02329 0.02196 +H 0.57970 0.49841 -0.89542 +H 2.63049 -1.75335 -1.16437 +H 4.06879 -0.74327 -1.15965 +H 2.65641 -0.25668 -2.12251 +H 2.61558 1.91536 0.88844 +H 2.65054 1.94886 -0.88818 +H 4.06111 1.39037 0.03768 + +11 +-1029.75 +N 1.01660 -0.03300 -0.12442 +C 2.46839 -0.06699 -0.00052 +C 3.26919 -0.74983 -1.06977 +C 3.29451 0.74723 -0.95188 +H 0.62383 0.72706 0.42999 +H 0.60252 -0.89138 0.23735 +H 2.84197 -0.15493 1.01758 +H 2.74360 -1.18034 -1.91431 +H 4.15355 -1.29863 -0.76910 +H 4.19626 1.21221 -0.57204 +H 2.78577 1.32192 -1.71733 + +11 +-1028.25 +N 0.92480 -0.08064 -0.19965 +C 2.33834 0.03097 0.12096 +C 2.76098 1.46257 0.06777 +C 3.30038 2.13236 1.09671 +H 0.64580 -1.05718 -0.13094 +H 0.77769 0.18650 -1.17061 +H 2.92697 -0.54994 -0.59800 +H 2.51657 -0.39724 1.11338 +H 2.62421 1.98304 -0.87645 +H 3.45476 1.66325 2.06291 +H 3.58506 3.17431 0.99171 + +9 +-871.86 +N 1.01468 -0.01517 0.01819 +C 2.47000 0.00000 0.00000 +C 2.95202 1.36117 0.00000 +C 3.34930 2.48307 0.00000 +H 0.69117 -0.97621 -0.07441 +H 0.66954 0.48569 -0.79912 +H 2.82659 -0.53203 -0.88836 +H 2.84463 -0.53973 0.87560 +H 3.69787 3.48908 0.00624 + +10 +-952.57 +C 0.35111 1.06565 -0.07345 +C 0.97141 -0.30040 0.20013 +O -0.32477 -0.94429 0.13586 +C -0.98135 0.34506 0.11591 +H 0.57487 1.83888 0.66406 +H 0.52033 1.44648 -1.08441 +H 1.42429 -0.42225 1.18867 +H 1.64992 -0.67103 -0.57224 +H -1.68400 0.43336 -0.71586 +H -1.49203 0.54356 1.06292 + +10 +-953.49 +C 1.00410 -0.00448 -0.05822 +C 2.48066 -0.14248 0.04743 +C 3.28314 -0.77087 -1.05896 +O 3.22288 0.65365 -0.88172 +H 0.64940 0.78205 0.61532 +H 0.51764 -0.94250 0.22708 +H 0.68564 0.24971 -1.07484 +H 2.83882 -0.21510 1.06452 +H 2.76353 -1.19250 -1.90989 +H 4.21181 -1.26479 -0.80304 + +12 +-1104.57 +C 0.99077 -0.02852 -0.00526 +C 2.50739 0.02366 0.01020 +C 3.02364 1.45522 0.01616 +O 4.44496 1.45605 0.01237 +H 0.64663 -1.06762 -0.00913 +H 0.58963 0.46504 -0.89688 +H 0.57171 0.46463 0.87801 +H 2.90772 -0.50685 -0.86128 +H 2.88798 -0.50913 0.88888 +H 2.67842 2.00107 0.90099 +H 2.68420 1.99662 -0.87358 +H 4.73964 0.98892 0.81297 + +8 +-831.06 +C 0.97867 -0.01411 0.02379 +C 2.31383 0.00706 -0.02774 +C 3.05106 1.28607 -0.01284 +O 4.27418 1.31615 -0.05968 +H 0.44566 -0.96038 0.01228 +H 0.38104 0.89119 0.07813 +H 2.91131 -0.89557 -0.08199 +H 2.44100 2.20266 0.04239 + +12 +-1157.46 +C 1.02361 0.01293 -0.07536 +C 2.51084 -0.04576 0.00237 +C 3.29629 -0.73434 -1.08097 +C 3.35561 0.76294 -0.94511 +H 0.64186 0.78715 0.59834 +H 0.59206 -0.94548 0.22940 +H 0.67104 0.23965 -1.08680 +H 2.85658 -0.15949 1.02331 +H 2.76340 -1.14716 -1.92894 +H 4.17021 -1.30544 -0.78679 +H 4.26883 1.20280 -0.56093 +H 2.86366 1.35921 -1.70557 + +12 +-1107.82 +C 0.99227 0.00482 0.00804 +C 2.51308 -0.01258 -0.00101 +C 3.06471 -0.74219 -1.21607 +O 2.99692 1.32775 0.00028 +H 0.62253 0.55402 0.88064 +H 0.58369 -1.00990 0.03484 +H 0.59835 0.51805 -0.87619 +H 2.87869 -0.49389 0.91170 +H 2.74651 -0.25722 -2.14556 +H 2.73622 -1.78578 -1.23555 +H 4.15987 -0.72023 -1.20931 +H 2.67606 1.76165 -0.80794 + +10 +-980.82 +C 0.99838 -0.00491 -0.00737 +C 2.50169 0.03443 0.00508 +C 3.22549 -1.28473 -0.00532 +O 3.11879 1.09885 0.01820 +H 0.60232 1.01431 0.00058 +H 0.63800 -0.53033 0.88067 +H 0.65216 -0.51122 -0.91266 +H 2.51223 -2.11380 0.01770 +H 3.86715 -1.35213 0.87740 +H 3.82386 -1.36180 -0.91704 + +10 +-973.32 +C 0.98469 -0.03219 -0.05383 +C 2.49393 0.02413 0.07418 +C 2.96973 1.45161 0.03740 +O 3.71671 1.93559 0.88245 +H 0.63693 -1.06920 -0.02551 +H 0.65226 0.41548 -0.99617 +H 0.50204 0.51549 0.76221 +H 2.96743 -0.51326 -0.75343 +H 2.81360 -0.43539 1.01478 +H 2.65362 2.04254 -0.83939 + +12 +-1096.09 +C 0.96554 -0.09790 -0.00157 +C 2.47992 -0.03310 -0.01160 +O 2.87347 1.33622 0.02717 +C 4.28794 1.47505 0.01944 +H 0.61882 -1.13473 -0.03127 +H 0.55077 0.43843 -0.86151 +H 0.56468 0.38354 0.89726 +H 2.86607 -0.50352 -0.92216 +H 2.88059 -0.55817 0.86224 +H 4.52993 2.54075 0.04997 +H 4.71004 1.04684 -0.89499 +H 4.72517 0.99197 0.89870 + +10 +-953.53 +C 1.00483 -0.12227 0.05017 +O 2.41317 -0.02052 -0.13887 +C 2.84385 1.27661 -0.16263 +C 4.06581 1.59668 -0.58944 +H 0.73365 -1.18158 0.02190 +H 0.46579 0.39282 -0.75236 +H 0.71383 0.28094 1.02612 +H 2.14237 2.01677 0.19925 +H 4.74965 0.82978 -0.93774 +H 4.40383 2.62646 -0.59694 + +10 +-956.51 +O 1.02475 0.01132 -0.14228 +C 2.44460 -0.03451 0.03577 +C 3.19946 -0.74496 -1.04822 +C 3.24920 0.75296 -0.95502 +H 0.62006 0.68163 0.43501 +H 2.82802 -0.12393 1.04717 +H 2.62898 -1.18710 -1.85657 +H 4.08158 -1.30555 -0.76501 +H 4.17142 1.20935 -0.61337 +H 2.72119 1.32278 -1.71020 + +6 +-667.28 +O 0.95622 -0.01748 0.00000 +C 2.17867 -0.01635 0.00000 +C 2.91930 1.22105 0.00000 +C 3.53532 2.25214 0.00000 +H 2.78475 -0.93579 0.00000 +H 4.07156 3.17312 0.00000 + +10 +-958.05 +O 0.98816 -0.07104 -0.30156 +C 2.35123 -0.03047 0.08646 +C 2.78788 1.39441 0.05399 +C 3.34085 2.04766 1.08444 +H 0.70703 -0.99831 -0.23450 +H 2.93751 -0.62064 -0.62423 +H 2.44887 -0.46992 1.08422 +H 2.62935 1.92293 -0.88311 +H 3.50998 1.56647 2.04242 +H 3.62668 3.09059 0.98830 + +8 +-799.52 +O 1.00030 -0.00217 -0.01150 +C 2.42000 0.00000 0.00000 +C 2.90202 1.36117 0.00000 +C 3.29930 2.48307 0.00000 +H 0.72306 -0.93169 -0.01060 +H 2.77242 -0.54145 -0.88327 +H 2.75803 -0.53631 0.89198 +H 3.64382 3.49151 -0.00011 + +9 +-816.7 +C 0.99230 0.00543 -0.00691 +C 2.48666 0.06762 0.02610 +N 3.09968 1.20022 -0.10666 +O 4.47543 0.97927 0.00725 +H 0.67684 -1.03014 -0.15007 +H 0.60533 0.62586 -0.82072 +H 0.59867 0.36885 0.94687 +H 3.02886 -0.87148 0.22287 +H 4.83863 1.88393 -0.06310 + +14 +-1304.31 +C 0.97985 -0.05753 0.00096 +C 2.49877 0.00482 -0.00385 +C 2.99902 1.44763 0.01525 +C 4.51798 1.50997 0.00991 +H 0.64294 -1.09897 -0.01251 +H 0.56238 0.44577 -0.87729 +H 0.57031 0.41916 0.89750 +H 2.87625 -0.50878 -0.89537 +H 2.88372 -0.53503 0.86925 +H 2.62090 1.96131 0.90685 +H 2.61357 1.98718 -0.85767 +H 4.93439 1.00665 0.88836 +H 4.85457 2.55132 0.02381 +H 4.92715 1.03256 -0.88618 + +9 +-872.88 +C 1.01655 -0.02201 -0.00593 +C 2.51647 0.03492 -0.00175 +N 3.12995 -1.18165 0.00292 +O 3.15911 1.07642 -0.00396 +H 0.61092 0.99370 0.00777 +H 0.66224 -0.55530 0.88049 +H 0.66727 -0.53030 -0.90882 +H 2.62525 -2.05607 0.00122 +H 4.14148 -1.19852 0.00425 + +9 +-860.01 +C 0.98984 -0.00205 0.00168 +N 2.42702 0.04074 0.00381 +C 3.14506 1.19730 -0.07031 +O 4.35726 1.23882 0.08440 +H 0.67016 -0.95581 -0.42409 +H 0.58333 0.82749 -0.58282 +H 0.64009 0.07568 1.03433 +H 2.95979 -0.77824 0.27306 +H 2.53796 2.08946 -0.29476 + +9 +-803.46 +C 0.95534 -0.34597 0.03009 +O 2.32963 -0.06667 -0.21067 +N 2.48445 1.32228 -0.33192 +C 3.72858 1.57884 -0.55012 +H 0.83403 -1.42819 0.12462 +H 0.34484 0.00586 -0.80720 +H 0.62970 0.12838 0.96094 +H 4.06108 2.62060 -0.67588 +H 4.50104 0.79423 -0.62013 + +11 +-974.5 +N 0.97307 0.00114 0.03760 +C 2.43164 0.01319 -0.00770 +C 3.00114 1.43469 -0.00790 +O 4.42465 1.39643 -0.02802 +H 0.64406 -0.96306 -0.00423 +H 0.60336 0.45828 -0.79628 +H 2.78090 -0.52224 -0.89807 +H 2.82556 -0.53681 0.85451 +H 2.68208 1.99302 0.87869 +H 2.66817 1.98352 -0.89478 +H 4.71192 1.02901 0.82581 + +14 +-1305.32 +C 0.98784 -0.00764 -0.00077 +C 2.51477 0.00873 -0.00625 +C 3.05523 -0.74689 -1.21802 +C 3.03628 1.44371 0.00805 +H 0.59669 0.50831 0.88268 +H 0.61009 -1.03558 0.01801 +H 0.58006 0.48660 -0.88954 +H 2.86834 -0.49599 0.90096 +H 2.72900 -0.28299 -2.15531 +H 2.70744 -1.78542 -1.21534 +H 4.15031 -0.76106 -1.21052 +H 2.71066 1.99527 -0.88071 +H 4.13107 1.45905 0.03373 +H 2.67362 1.98030 0.89121 + +10 +-1018.95 +C 0.92946 -0.14964 0.22999 +C 2.14219 0.09782 -0.27769 +C 2.75783 1.40094 -0.23527 +C 3.97042 1.65003 -0.74246 +H 0.50364 -1.14671 0.17624 +H 0.33305 0.62164 0.70727 +H 2.69600 -0.71261 -0.74490 +H 2.20320 2.21246 0.23261 +H 4.56717 0.87932 -1.21976 +H 4.39552 2.64739 -0.68830 + +8 +-860.26 +C 0.97571 -0.01272 -0.00000 +C 2.31276 0.00346 -0.00000 +C 3.03706 1.22425 0.00000 +C 3.64599 2.25893 0.00000 +H 0.43329 -0.95237 -0.00000 +H 0.39440 0.90382 -0.00000 +H 2.87308 -0.92668 -0.00000 +H 4.17912 3.18003 0.00000 + +6 +-693.01 +C 0.90815 0.00000 0.00000 +C 2.10819 0.00000 0.00000 +C 3.64021 0.00000 0.00000 +C 4.84019 0.00000 0.00000 +H -0.15690 0.00000 0.00000 +H 5.90537 0.00000 0.00000 + +12 +-1160.57 +C 0.95372 -0.00797 0.00839 +C 2.44731 -0.00063 0.01296 +C 3.17478 1.12626 -0.01211 +C 4.66854 1.15737 -0.00929 +H 0.58674 -1.03803 -0.04620 +H 0.56086 0.53227 -0.85861 +H 0.55995 0.44018 0.92581 +H 2.94309 -0.96849 0.03748 +H 2.67237 2.09109 -0.03371 +H 5.10344 0.15275 0.00228 +H 5.02834 1.69577 0.87243 +H 5.03157 1.67596 -0.90191 + +12 +-1161.23 +C 0.99217 -0.01899 -0.01614 +C 2.49249 0.02685 -0.00175 +C 3.20973 -1.29221 -0.00691 +C 3.17121 1.18489 0.01868 +H 0.55003 0.98122 -0.01327 +H 0.62116 -0.55062 0.86702 +H 0.63760 -0.53961 -0.91120 +H 2.50606 -2.12815 0.05551 +H 3.88784 -1.36823 0.84983 +H 3.78623 -1.41141 -0.92946 +H 2.66180 2.14320 0.02199 +H 4.25597 1.20306 0.02723 + +15 +-1402.97 +C 0.92706 -0.04923 0.03070 +C 2.44417 0.03388 0.06572 +C 2.98142 1.46667 0.02151 +C 2.59920 2.29880 1.23800 +O 4.40575 1.41447 -0.06054 +H 0.60932 -1.09545 -0.02467 +H 0.52528 0.47312 -0.84312 +H 0.48084 0.38483 0.93016 +H 2.85281 -0.52371 -0.78674 +H 2.82033 -0.48029 0.95925 +H 2.62757 1.96762 -0.88587 +H 2.93109 1.81599 2.16399 +H 1.51939 2.46229 1.29573 +H 3.09243 3.27651 1.20029 +H 4.73507 0.97552 0.74243 + +13 +-1276.16 +C 0.97070 -0.10276 -0.06662 +C 2.47950 -0.01835 0.04869 +C 2.95355 1.41754 0.00706 +C 2.96396 2.10499 -1.33273 +O 3.28125 2.01315 1.03384 +H 0.63848 -1.14137 0.02633 +H 0.62459 0.27881 -1.03253 +H 0.48343 0.48599 0.71769 +H 2.96657 -0.57764 -0.75682 +H 2.80986 -0.46263 0.99411 +H 3.48256 1.48048 -2.06474 +H 3.49722 3.05671 -1.25217 +H 1.93919 2.29647 -1.65908 + +13 +-1270.08 +C 0.95730 -0.02964 0.00517 +C 2.47699 -0.00837 0.00455 +C 3.01601 1.41686 0.00858 +C 4.52502 1.46682 0.00716 +O 5.25714 0.48370 -0.00436 +H 0.59238 -1.06158 0.00372 +H 0.55762 0.47318 -0.88136 +H 0.55824 0.47049 0.89348 +H 2.84608 -0.54595 -0.87714 +H 2.84694 -0.55090 0.88286 +H 2.66973 1.95449 0.89798 +H 2.66772 1.96090 -0.87611 +H 4.95567 2.48305 0.01600 + +15 +-1391.77 +C 0.92443 -0.04116 0.02329 +C 2.44155 -0.01535 0.00770 +C 2.98475 1.40784 0.00002 +O 4.40972 1.34406 -0.01610 +C 4.99282 2.63993 -0.01391 +H 0.56208 -1.07411 0.03041 +H 0.51380 0.45632 -0.86187 +H 0.53182 0.46232 0.91309 +H 2.81409 -0.55532 -0.87054 +H 2.83188 -0.55222 0.87999 +H 2.65219 1.94589 0.89588 +H 2.63275 1.94405 -0.88954 +H 6.08059 2.52819 -0.03316 +H 4.71371 3.18367 0.89365 +H 4.68348 3.20141 -0.90040 + +15 +-1395.15 +C 1.13226 -0.12389 -0.15833 +C 2.63133 -0.14504 0.06796 +O 3.15282 1.14559 -0.23803 +C 4.56287 1.20484 -0.04279 +C 5.03585 2.60327 -0.38627 +H 0.69023 -1.09795 0.06797 +H 0.90355 0.13599 -1.19646 +H 0.65875 0.63482 0.47244 +H 3.09581 -0.89558 -0.58206 +H 2.84658 -0.39313 1.11369 +H 5.05784 0.47463 -0.69199 +H 4.80202 0.97795 1.00170 +H 4.79084 2.84928 -1.42539 +H 6.11700 2.69527 -0.24793 +H 4.53465 3.34599 0.24305 + +11 +-1109.98 +C 1.21680 -0.46873 -0.41935 +C 2.50309 -0.35423 -0.08299 +O 3.16460 0.84398 -0.15761 +C 4.48180 0.90689 0.21683 +C 5.17813 2.04326 0.14832 +H 0.70609 -1.42278 -0.35655 +H 0.65360 0.39249 -0.76340 +H 3.08877 -1.19438 0.26225 +H 4.91522 -0.01797 0.57033 +H 4.71635 2.95717 -0.21034 +H 6.21911 2.07903 0.44869 + +11 +-1132.96 +C 0.94135 -0.10223 0.00229 +C 2.42794 0.00162 -0.21288 +O 3.09765 -0.96349 -0.57880 +C 3.11761 1.30009 0.02015 +C 2.51639 2.42683 0.41973 +H 0.41476 0.57978 -0.67025 +H 0.69571 0.11544 1.04489 +H 0.61483 -1.12262 -0.22077 +H 4.18826 1.27747 -0.16188 +H 1.45164 2.49556 0.61331 +H 3.10083 3.33104 0.56491 + +9 +-971.15 +C 0.99176 -0.00340 -0.00588 +C 2.49088 -0.05536 0.00167 +O 3.12808 -1.10128 0.00647 +C 3.18994 1.21075 0.00040 +C 3.77725 2.25968 -0.00054 +H 0.62967 1.02861 0.00720 +H 0.61014 -0.51870 0.87962 +H 0.61991 -0.49372 -0.90948 +H 4.30678 3.18401 -0.00088 + +13 +-1256.77 +C 0.89068 -0.12492 -0.08278 +C 2.39218 0.05923 0.08706 +O 3.06883 -0.71776 -0.89359 +C 2.79834 1.49379 -0.08362 +C 3.44042 2.21150 0.84838 +H 0.32972 0.44583 0.66431 +H 0.62462 -1.18324 0.01563 +H 0.56087 0.18749 -1.08054 +H 2.69275 -0.32158 1.06913 +H 2.90028 -0.31333 -1.76025 +H 2.54928 1.97396 -1.02693 +H 3.71953 1.78267 1.80609 +H 3.71004 3.24710 0.66555 + +11 +-1099.75 +C 1.00061 -0.05877 -0.00078 +C 2.52000 0.00000 0.00000 +O 3.00237 -0.67852 -1.15593 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +H 0.57800 0.43096 0.88372 +H 0.65722 -1.09966 -0.02074 +H 0.58326 0.42591 -0.89234 +H 2.89950 -0.53942 0.87388 +H 2.79681 -0.11401 -1.92044 +H 3.76076 3.48572 0.00164 + +13 +-1331.79 +C -1.26828 -0.00009 -0.12996 +C -0.38242 -1.22339 0.10437 +C 0.99383 -0.66921 -0.05175 +C 0.99436 0.66757 -0.04455 +C -0.38314 1.21999 0.11686 +H -1.62280 0.00534 -1.16906 +H -2.15524 -0.00359 0.51216 +H -0.59218 -2.00858 -0.62799 +H -0.51629 -1.63095 1.11164 +H 1.88055 -1.28392 -0.12756 +H 1.88085 1.28360 -0.11432 +H -0.51631 1.61738 1.12900 +H -0.59216 2.01292 -0.60702 + +13 +-1254.62 +C 0.95778 -1.09372 -0.01715 +C 2.06317 -0.05429 0.02019 +O 1.45704 1.23495 0.11902 +C 2.28988 2.31437 0.16942 +C 3.62629 2.35420 0.14172 +H 1.37334 -2.10223 -0.09546 +H 0.29188 -0.91828 -0.86866 +H 0.34191 -1.03430 0.88654 +H 2.65594 -0.12310 -0.89876 +H 2.70315 -0.23845 0.89081 +H 1.69407 3.21939 0.24130 +H 4.24325 1.46653 0.07085 +H 4.14067 3.30816 0.19153 + +13 +-1242.47 +C 2.53631 -0.92774 -0.86052 +O 2.01631 0.31396 -0.40718 +C 3.04558 1.22543 0.01984 +C 3.50390 2.22677 -1.00176 +C 2.61385 2.66080 0.12488 +H 1.70183 -1.55663 -1.18266 +H 3.06703 -1.43515 -0.04904 +H 3.20867 -0.77229 -1.70992 +H 3.76353 0.88020 0.75819 +H 3.07364 2.17543 -1.99518 +H 4.54166 2.53435 -0.97887 +H 3.04569 3.26169 0.91647 +H 1.58011 2.89565 -0.10175 + +13 +-1251.24 +C 1.19672 -0.05273 -0.59878 +O 2.53492 -0.09328 -0.11152 +C 3.12474 1.14130 -0.10605 +C 4.44860 1.27931 0.01099 +C 5.15456 2.59312 0.03684 +H 0.80893 -1.07549 -0.61298 +H 1.16570 0.34152 -1.62036 +H 0.56080 0.54642 0.06184 +H 2.44846 1.98280 -0.18324 +H 5.06429 0.38715 0.09463 +H 4.46274 3.43724 -0.04952 +H 5.86726 2.64982 -0.79181 +H 5.70755 2.70087 0.97501 + +15 +-1393.45 +C 1.01932 -0.09867 0.13821 +O 2.41360 0.07817 0.34817 +C 2.85951 1.41870 0.12887 +C 2.49276 2.31592 1.30649 +C 4.37358 1.36287 -0.03925 +H 0.79079 -1.16293 0.24477 +H 0.73683 0.21596 -0.87114 +H 0.43759 0.45060 0.88307 +H 2.42090 1.81071 -0.79618 +H 2.84231 1.88487 2.25178 +H 1.40743 2.42999 1.39338 +H 2.92583 3.31541 1.19391 +H 4.85412 0.94384 0.85245 +H 4.79167 2.35652 -0.22912 +H 4.64003 0.70790 -0.87642 + +13 +-1251.26 +C 1.18448 0.16185 -0.79837 +O 2.28466 0.16299 0.10654 +C 3.05533 1.31160 0.05898 +C 2.36476 2.64379 0.05815 +C 4.38659 1.18978 0.11132 +H 0.76692 -0.84914 -0.81944 +H 1.50636 0.41908 -1.81326 +H 0.39875 0.84341 -0.45783 +H 1.60389 2.67860 0.84476 +H 1.88377 2.83336 -0.90648 +H 3.06637 3.46429 0.24419 +H 4.84841 0.20855 0.15281 +H 5.04121 2.05403 0.11741 + +13 +-1245.18 +C 2.23327 -0.84231 -0.24747 +O 3.45498 -0.11875 -0.21803 +C 3.24062 1.25819 0.07382 +C 4.57660 1.92944 0.07582 +C 4.90180 2.98760 -0.67825 +H 2.45738 -1.88840 -0.47419 +H 1.57341 -0.45017 -1.02768 +H 1.73561 -0.79488 0.72599 +H 2.78291 1.35835 1.06457 +H 2.57195 1.69813 -0.67563 +H 5.32278 1.50396 0.74160 +H 4.19334 3.43983 -1.36534 +H 5.89751 3.41687 -0.62850 + +11 +-1086.74 +C 1.00180 -0.06378 0.02999 +O 2.42109 -0.00822 0.02889 +C 2.89401 1.33855 0.00000 +C 4.33801 1.33855 0.00000 +C 5.52817 1.33855 0.00000 +H 0.69999 -1.11336 0.05271 +H 0.59931 0.39603 -0.87672 +H 0.59930 0.43466 0.91658 +H 2.51443 1.87434 0.87741 +H 2.51443 1.83619 -0.89959 +H 6.59350 1.32738 0.00024 + +13 +-1255.97 +O 0.93708 0.00606 0.02526 +C 2.37370 0.01947 0.00846 +C 3.05034 1.05773 0.93515 +C 4.12137 -0.00586 1.23823 +C 3.07637 -1.07021 0.85203 +H 0.68825 -0.78639 -0.48177 +H 2.74776 0.06763 -1.02242 +H 2.44550 1.34282 1.80371 +H 3.41647 1.96303 0.44377 +H 4.98263 0.03076 0.56144 +H 4.47857 -0.04180 2.27011 +H 3.46509 -1.92496 0.29248 +H 2.48025 -1.43678 1.69556 + +11 +-1131.38 +O 1.05867 0.00350 0.20480 +C 2.26374 -0.00430 0.07270 +C 3.34675 1.08989 -0.01728 +C 4.27253 -0.00143 -0.60997 +C 3.32068 -1.11560 -0.10666 +H 3.65194 1.47068 0.96167 +H 3.10936 1.91651 -0.68915 +H 4.35217 0.04178 -1.70259 +H 5.28179 -0.03084 -0.18929 +H 3.06387 -1.87857 -0.84340 +H 3.61545 -1.58098 0.83769 + +13 +-1253.73 +O 3.04506 -0.94728 -0.57151 +C 2.36695 0.10124 0.10244 +C 3.24894 1.30344 0.11075 +C 3.28971 2.23154 -1.07559 +C 2.66080 2.68684 0.21345 +H 2.44378 -1.71027 -0.57817 +H 2.15592 -0.21898 1.12786 +H 1.41857 0.29213 -0.41038 +H 4.18197 1.10917 0.62755 +H 2.64072 2.02004 -1.91776 +H 4.25041 2.64944 -1.35264 +H 3.19519 3.42093 0.80528 +H 1.58283 2.79745 0.23778 + +13 +-1306.46 +C 1.91049 -0.66083 -1.19042 +C 2.06825 0.29640 -0.26706 +C 3.23695 1.16654 -0.13081 +C 3.51015 2.19769 -1.19444 +C 3.01876 2.62928 0.15598 +H 1.01207 -1.26868 -1.21612 +H 2.67432 -0.85169 -1.93734 +H 1.27042 0.43648 0.46189 +H 4.09572 0.69685 0.33893 +H 2.82707 2.28210 -2.03246 +H 4.54476 2.39844 -1.44809 +H 3.72075 3.12457 0.81732 +H 2.00544 3.00893 0.22560 + +11 +-1121.33 +O 2.31544 -0.96878 -0.29304 +C 2.07756 0.19558 0.00086 +C 3.16182 1.20044 0.05711 +C 3.52470 1.97603 -1.18453 +C 2.85146 2.67360 -0.03744 +H 1.05950 0.54191 0.24516 +H 3.98517 0.91156 0.70287 +H 2.95093 1.80145 -2.08829 +H 4.57523 2.17807 -1.36262 +H 3.44653 3.35553 0.56025 +H 1.82305 2.98853 -0.17293 + +9 +-966.71 +O 1.29527 -0.34083 0.73061 +C 2.24476 -0.05724 0.00423 +C 3.00339 1.23938 0.09686 +C 4.45010 1.01488 -0.01347 +C 5.63569 0.83996 -0.10327 +H 2.52783 -0.72307 -0.82954 +H 2.76117 1.72497 1.04746 +H 2.65809 1.88421 -0.71763 +H 6.68817 0.68946 -0.17838 + +13 +-1255.27 +O 2.73514 -0.95880 -1.19525 +C 2.40245 -0.28051 0.01235 +C 3.01984 1.11754 0.02253 +C 4.51885 1.07134 0.14979 +C 5.21224 1.62339 1.15355 +H 2.36890 -1.85677 -1.12534 +H 2.75237 -0.87695 0.86163 +H 1.31160 -0.20420 0.06327 +H 2.58617 1.69389 0.84809 +H 2.77434 1.63746 -0.91096 +H 5.05304 0.55454 -0.64641 +H 4.72303 2.15271 1.96480 +H 6.29566 1.55606 1.17874 + +11 +-1099.93 +O 0.93761 0.06925 0.01517 +C 2.36104 0.01674 0.01586 +C 2.92739 1.43282 0.00000 +C 4.37139 1.43282 0.00000 +C 5.56155 1.43282 0.00000 +H 0.62065 -0.85029 0.02542 +H 2.68623 -0.54516 -0.86697 +H 2.68616 -0.52561 0.91084 +H 2.54261 1.98425 0.86636 +H 2.54263 1.96493 -0.87838 +H 6.62744 1.43768 -0.00005 + +10 +-980.76 +C -1.24009 -0.01214 -0.16529 +C -0.40034 -1.22564 0.12207 +C 0.92903 -0.60653 -0.05939 +N 0.94839 0.68185 -0.05402 +O -0.39244 1.10574 0.11937 +H -1.53725 0.03880 -1.21849 +H -2.13681 0.03219 0.45897 +H -0.57581 -2.05084 -0.56962 +H -0.48955 -1.57401 1.15446 +H 1.83312 -1.22512 -0.14284 + +8 +-861.62 +O -0.37708 -1.07101 -0.00218 +C -1.15940 0.03793 -0.00201 +C -0.36943 1.15826 0.00052 +C 0.93956 0.64604 0.00185 +N 0.95592 -0.68893 0.00027 +H -2.22453 -0.14176 -0.00381 +H -0.69115 2.18796 0.00127 +H 1.87910 1.17964 0.00389 + +8 +-884.77 +O -0.36412 -1.09874 -0.00406 +C -1.14876 0.01544 -0.00210 +C -0.32434 1.11257 0.00078 +N 0.98707 0.71085 0.00069 +C 0.90371 -0.60035 -0.00221 +H -2.21610 -0.14363 -0.00309 +H -0.60086 2.15818 0.00289 +H 1.70806 -1.32244 -0.00330 + +12 +-1119.24 +C 1.00262 0.00806 -0.00478 +C 2.50847 0.03131 -0.00203 +C 3.22692 -1.29536 -0.00615 +N 3.10928 1.18393 0.00076 +O 4.50010 1.03160 0.00050 +H 0.59879 1.02421 0.00372 +H 0.64771 -0.52529 0.88128 +H 0.65112 -0.50918 -0.90168 +H 2.50718 -2.11840 0.00329 +H 3.86085 -1.37424 0.88132 +H 3.84203 -1.37759 -0.90645 +H 4.81044 1.95628 0.00288 + +12 +-1113.96 +C 0.98760 -0.08733 -0.05192 +C 2.49473 0.03198 0.06644 +C 2.89534 1.47967 0.06485 +N 3.41433 2.02521 1.11596 +O 3.68260 3.37053 0.83966 +H 0.68686 -1.13934 -0.06351 +H 0.62636 0.38330 -0.97255 +H 0.48833 0.40425 0.78987 +H 2.97802 -0.45438 -0.78672 +H 2.84312 -0.45016 0.98535 +H 2.71825 2.05146 -0.86371 +H 4.06450 3.68395 1.68100 + +12 +-1167.69 +C 1.00833 -0.11273 -0.08674 +C 2.51198 0.01455 0.07354 +C 2.96319 1.45429 0.00481 +N 2.82821 2.05244 -1.21177 +O 3.42747 2.06235 0.96176 +H 0.70074 -1.15686 0.02635 +H 0.68058 0.23169 -1.07305 +H 0.48266 0.48430 0.66574 +H 3.03021 -0.55687 -0.70408 +H 2.82027 -0.39671 1.04115 +H 2.51175 1.56380 -2.03653 +H 3.14182 3.01017 -1.30007 + +11 +-1153.75 +C 1.01745 0.03562 -0.10584 +C 2.21614 0.00919 -0.04678 +C 3.64714 -0.02724 0.02969 +C 4.40940 -0.75232 -1.04765 +C 4.44833 0.74683 -0.98381 +H -0.04654 0.05725 -0.15749 +H 4.05654 -0.07947 1.03449 +H 3.85735 -1.21062 -1.86077 +H 5.29854 -1.29860 -0.75516 +H 5.36493 1.21827 -0.64881 +H 3.92257 1.30118 -1.75335 + +10 +-1017.72 +C 0.92366 -0.36306 0.01917 +C 2.18648 0.05572 -0.08774 +N 2.50058 1.38324 -0.15684 +C 3.76741 1.88762 -0.26702 +O 4.01018 3.08582 -0.32641 +H 0.69879 -1.42393 0.07247 +H 0.08472 0.32459 0.05665 +H 3.00889 -0.65540 -0.12320 +H 1.76574 2.08095 -0.12733 +H 4.55721 1.11850 -0.29808 + +14 +-1275.79 +C 0.98221 -0.03711 -0.04585 +C 2.49764 0.04798 0.07809 +N 3.16044 -0.65942 -1.03375 +C 2.98056 1.50850 0.10829 +O 4.40700 1.53386 0.12170 +H 0.49814 0.46947 0.79533 +H 0.64680 -1.07956 -0.04534 +H 0.62828 0.43167 -0.97031 +H 2.81786 -0.44359 1.00584 +H 2.82642 -0.28123 -1.92194 +H 2.86578 -1.63705 -1.02676 +H 2.61805 2.02545 1.00186 +H 2.64116 2.06035 -0.77475 +H 4.66850 0.75607 -0.41490 + +12 +-1159.28 +C 0.94878 -0.21343 0.08659 +C 2.43927 0.06306 0.00625 +N 2.72839 1.47455 0.13601 +C 2.68571 2.32618 -0.93740 +O 2.44023 2.01201 -2.09212 +H 0.75515 -1.28741 0.00668 +H 0.40825 0.29319 -0.71964 +H 0.53670 0.14049 1.03744 +H 2.83686 -0.30026 -0.94741 +H 2.96366 -0.45246 0.81688 +H 2.88327 1.86190 1.05747 +H 2.90357 3.36612 -0.64263 + +14 +-1277.37 +C 0.88874 -0.01699 0.02258 +C 2.40671 0.01059 -0.02673 +O 2.83753 -0.58451 -1.25331 +C 2.95822 1.44453 0.05193 +N 4.41615 1.42938 -0.13813 +H 0.51362 0.42058 0.95234 +H 0.52336 -1.04676 -0.05215 +H 0.45852 0.53050 -0.82302 +H 2.81251 -0.59404 0.79277 +H 3.73065 -0.21028 -1.40514 +H 2.70801 1.90529 1.01291 +H 2.52527 2.05566 -0.74757 +H 4.85304 0.94804 0.64926 +H 4.76214 2.38911 -0.10262 + +12 +-1102.46 +C 0.91880 -0.21392 -0.24594 +C 2.41979 -0.01593 -0.18221 +O 2.68321 1.33861 0.18231 +N 4.07281 1.51756 0.24867 +C 4.31288 2.73866 0.58864 +H 0.67216 -1.24439 -0.51643 +H 0.47181 0.46158 -0.98288 +H 0.45774 0.01845 0.71975 +H 2.86836 -0.22579 -1.15956 +H 2.85534 -0.68745 0.56598 +H 5.35203 3.08422 0.69686 +H 3.51598 3.47590 0.78275 + +14 +-1267.25 +C 1.78621 -0.40721 0.63053 +N 3.16217 0.04119 0.45146 +C 3.19478 1.42115 -0.06268 +C 4.65182 1.87773 -0.20696 +O 5.33240 1.71719 1.03537 +H 1.78388 -1.43458 1.00875 +H 1.23406 -0.39537 -0.31525 +H 1.25874 0.21423 1.36181 +H 3.62492 -0.57601 -0.21723 +H 2.68999 2.08055 0.65328 +H 2.68665 1.49462 -1.03051 +H 4.70136 2.93154 -0.49649 +H 5.17625 1.28419 -0.96304 +H 4.92746 0.92246 1.43993 + +12 +-1152.68 +C 1.02079 0.01805 -0.15433 +N 2.45160 0.01600 0.07188 +C 3.14446 -1.25708 0.02360 +C 3.16307 1.19306 0.17593 +O 4.37931 1.29262 0.27289 +H 0.60766 1.02549 -0.05597 +H 0.54355 -0.63930 0.57805 +H 0.82331 -0.35172 -1.16428 +H 2.67610 -1.94352 0.73410 +H 4.20260 -1.14836 0.27774 +H 3.06134 -1.66298 -0.98805 +H 2.51619 2.08583 0.17456 + +12 +-1160.91 +C 0.85754 0.14637 0.10783 +N 2.29320 0.13303 -0.01914 +C 3.11756 1.21707 -0.11309 +C 2.49621 2.58415 -0.01538 +O 4.32790 1.05681 -0.24867 +H 0.51864 -0.86642 0.33718 +H 0.42164 0.47744 -0.83814 +H 0.56070 0.82841 0.90816 +H 2.77151 -0.75512 -0.11871 +H 1.60855 2.65552 -0.64811 +H 3.21566 3.33184 -0.36038 +H 2.23483 2.79407 1.02459 + +12 +-1131.72 +C 0.97219 -0.07164 -0.03540 +N 2.42735 -0.00055 -0.09643 +C 2.87835 1.39240 0.01127 +C 4.39134 1.41591 -0.00983 +O 5.04903 2.01834 -0.85450 +H 0.65507 -1.11559 -0.11966 +H 0.50836 0.48874 -0.85362 +H 0.59741 0.31093 0.91932 +H 2.73396 -0.37491 -0.99726 +H 2.55660 1.84062 0.95721 +H 2.50284 1.99692 -0.82128 +H 4.88790 0.86851 0.81001 + +14 +-1262.44 +C 1.33358 -0.29547 -0.06490 +O 2.71425 -0.02537 0.13870 +C 3.01409 1.35845 -0.08375 +C 4.52090 1.57604 0.09233 +N 5.28407 0.85432 -0.93176 +H 1.15780 -1.35619 0.13235 +H 1.05055 -0.08103 -1.09980 +H 0.72162 0.29461 0.62392 +H 2.47004 1.96487 0.64910 +H 2.69920 1.65163 -1.09241 +H 4.82958 1.20856 1.07713 +H 4.75680 2.64249 0.02974 +H 4.93728 -0.10877 -0.94470 +H 6.25963 0.79913 -0.64428 + +13 +-1310.13 +C 1.62126 -0.96064 0.74600 +C 2.39539 -0.29886 -0.12495 +C 3.30504 0.83701 0.24131 +C 4.73656 0.50340 -0.06365 +C 5.50092 1.17303 -0.93591 +H 0.98121 -1.77212 0.41348 +H 1.60847 -0.71186 1.80250 +H 2.36871 -0.58352 -1.17504 +H 3.22292 1.07675 1.30796 +H 2.98604 1.73027 -0.30849 +H 5.16723 -0.33726 0.47778 +H 5.11921 2.02044 -1.49725 +H 6.53287 0.88158 -1.10748 + +12 +-1105.28 +C 1.61243 -0.44975 -0.48559 +O 3.00619 -0.22516 -0.30837 +N 3.22346 1.15784 -0.22146 +C 4.48814 1.36720 -0.06107 +C 5.02592 2.75687 0.06441 +H 1.44171 -1.52741 -0.55327 +H 1.26736 0.02102 -1.41135 +H 1.05346 -0.05691 0.36937 +H 5.21800 0.54016 -0.01034 +H 4.22316 3.49541 0.00149 +H 5.74870 2.92991 -0.73697 +H 5.53896 2.85201 1.02478 + +12 +-1122.73 +N 1.01201 -0.06759 -0.11594 +C 2.46937 -0.02588 -0.01281 +C 3.28790 -0.70565 -1.07139 +C 3.26369 0.79317 -0.99810 +O 4.44716 1.43068 -0.49267 +H 0.59617 0.71881 0.38379 +H 0.64044 -0.91015 0.32138 +H 2.85026 -0.06898 1.00478 +H 2.77125 -1.17128 -1.90346 +H 4.18550 -1.22828 -0.76668 +H 2.71427 1.31907 -1.77303 +H 4.95505 0.85411 0.10195 + +12 +-1118.32 +N 0.99109 0.00839 0.07670 +C 2.44968 0.02969 -0.07108 +C 3.08011 1.01958 0.91829 +O 3.93681 -0.02469 1.45658 +C 3.10032 -1.03423 0.82327 +H 0.54429 -0.78398 -0.38386 +H 0.52954 0.84036 -0.28980 +H 2.82656 0.08134 -1.09543 +H 2.43568 1.43576 1.70044 +H 3.66478 1.82186 0.45850 +H 3.70125 -1.77820 0.29324 +H 2.46586 -1.53265 1.56394 + +12 +-1118.53 +N 1.08802 0.17382 0.18560 +C 2.47922 -0.05880 -0.18575 +C 3.22330 1.23064 -0.10005 +C 3.82956 1.69648 1.19630 +O 4.62644 1.09529 0.16472 +H 0.58751 -0.71395 0.15626 +H 0.64513 0.76582 -0.51602 +H 2.53176 -0.45440 -1.20513 +H 2.90967 -0.80937 0.48607 +H 2.91847 1.96400 -0.83394 +H 3.64201 1.11881 2.09291 +H 3.93672 2.76198 1.35710 + +14 +-1271.12 +N 1.16815 -0.17675 0.05320 +C 2.62683 -0.11931 0.09820 +C 3.10082 1.32831 -0.02891 +C 4.62069 1.43201 -0.01947 +O 5.15933 0.94758 1.20397 +H 0.87054 -1.14842 0.13463 +H 0.83945 0.14411 -0.85640 +H 3.03916 -0.72806 -0.71369 +H 2.96720 -0.55039 1.04547 +H 2.69257 1.91349 0.80508 +H 2.72070 1.76846 -0.95880 +H 4.93364 2.47339 -0.14221 +H 5.05649 0.85001 -0.83671 +H 4.76775 1.47321 1.92392 + +10 +-1013.4 +N 0.97720 -0.05311 0.19735 +C 2.33923 0.04558 0.08347 +C 3.05449 1.17405 0.06178 +C 4.52347 1.11722 -0.05345 +O 5.19935 2.13742 -0.10085 +H 0.56980 -0.86861 -0.25641 +H 0.46504 0.80495 0.00208 +H 2.81892 -0.93071 0.02009 +H 2.61105 2.15894 0.13235 +H 4.97460 0.11210 -0.09826 + +10 +-1023.89 +N 1.02652 -0.01238 0.24513 +C 2.27952 -0.00732 -0.28037 +O 2.80873 -1.02328 -0.70618 +C 2.92091 1.32664 -0.28277 +C 4.15776 1.48166 -0.77153 +H 0.56014 0.80643 0.60504 +H 0.54069 -0.89907 0.27171 +H 2.37173 2.16897 0.11673 +H 4.71682 0.64092 -1.17486 +H 4.63760 2.45391 -0.77848 + +8 +-862.34 +N 1.02794 0.01456 0.00000 +C 2.38557 -0.05732 -0.00000 +O 2.99641 -1.11525 0.00000 +C 3.08547 1.20314 -0.00000 +C 3.66892 2.25422 -0.00000 +H 0.53646 0.89586 -0.00000 +H 0.50715 -0.85062 0.00000 +H 4.19723 3.17875 -0.00000 + +10 +-1018.01 +O 1.17569 -0.20535 0.29116 +C 2.36277 -0.04485 0.15677 +C 3.34398 1.11916 -0.06406 +C 4.29463 0.01231 -0.55523 +N 3.37303 -0.95222 0.05595 +H 3.64289 1.62741 0.85723 +H 3.03246 1.84050 -0.82122 +H 4.36536 -0.10574 -1.64051 +H 5.28775 0.00622 -0.10089 +H 3.12315 -1.87980 -0.25921 + +12 +-1119.26 +O 0.91436 0.01106 -0.01130 +C 2.35660 0.02002 -0.00830 +C 3.04784 1.02505 0.93870 +N 4.04842 -0.01598 1.27300 +C 3.07124 -1.04528 0.85188 +H 0.67120 -0.79868 -0.49135 +H 2.74280 0.06977 -1.03521 +H 2.43878 1.33840 1.79459 +H 3.46228 1.91593 0.45821 +H 4.87885 0.02195 0.68161 +H 3.50401 -1.88350 0.29849 +H 2.46982 -1.44265 1.67744 + +11 +-1153.43 +C 1.74804 -0.62174 1.05445 +C 2.47564 -0.09214 0.06150 +C 3.15492 1.24443 0.12349 +C 4.60492 1.07533 -0.03927 +C 5.79159 0.94324 -0.17170 +H 1.28097 -1.59535 0.94102 +H 1.60730 -0.10514 1.99881 +H 2.58469 -0.65178 -0.86557 +H 2.94334 1.75131 1.07199 +H 2.75981 1.88058 -0.67644 +H 6.84424 0.82273 -0.28763 + +10 +-993.7 +O 1.03917 0.00562 0.21118 +C 2.24449 -0.00577 0.08019 +C 3.34565 1.06207 0.00460 +N 4.23296 -0.00876 -0.49628 +C 3.31602 -1.09268 -0.08141 +H 3.63239 1.46583 0.97875 +H 3.15497 1.87041 -0.70401 +H 4.36576 0.02928 -1.51020 +H 3.10558 -1.83672 -0.85047 +H 3.59191 -1.57987 0.85859 + +12 +-1120.22 +O 3.16515 -1.00077 -0.54531 +C 2.36593 0.02317 0.03324 +C 3.17061 1.27822 0.09245 +C 3.22958 2.19925 -1.09653 +N 2.49780 2.57722 0.11145 +H 2.60232 -1.79109 -0.59917 +H 2.07772 -0.28818 1.04201 +H 1.46053 0.14234 -0.57159 +H 4.05423 1.17432 0.71053 +H 2.62766 1.96570 -1.96582 +H 4.15391 2.72663 -1.29518 +H 3.03403 3.25222 0.66016 + +10 +-988.51 +O 2.21063 -1.00581 -0.46088 +C 2.04351 0.15181 -0.09245 +C 3.17254 1.10605 -0.07848 +C 3.33741 2.08544 -1.20882 +N 2.79745 2.51733 0.07686 +H 1.06235 0.52151 0.24868 +H 4.06033 0.77856 0.44862 +H 2.63746 2.04761 -2.03502 +H 4.33555 2.42209 -1.45978 +H 3.50616 3.02009 0.61571 + +10 +-988.34 +O 2.30718 0.02112 -1.15654 +C 2.24743 0.36715 0.01636 +N 2.87301 1.46107 0.59805 +C 4.18875 1.84951 0.17573 +C 3.00625 2.68946 -0.13254 +H 1.65913 -0.18571 0.76731 +H 4.62533 1.24693 -0.61049 +H 4.83836 2.12890 0.99278 +H 2.81097 3.56879 0.46435 +H 2.60373 2.68275 -1.13742 + +10 +-972.64 +O 0.89913 0.12687 -0.01893 +N 2.27388 -0.11270 -0.13414 +C 2.91329 0.97770 0.13866 +C 4.38716 1.03690 0.10097 +C 5.02328 2.17742 0.38751 +H 0.51756 -0.74288 -0.24121 +H 2.38598 1.90966 0.41099 +H 4.91288 0.12746 -0.16518 +H 4.49488 3.08735 0.65389 +H 6.10781 2.22109 0.35981 + +8 +-810.17 +O 0.96224 0.07537 0.00000 +N 2.35790 -0.04830 -0.00000 +C 2.87944 1.12748 0.00000 +C 4.31362 1.09251 0.00000 +C 5.51484 1.06944 0.00000 +H 0.67135 -0.85637 -0.00000 +H 2.33646 2.08483 0.00000 +H 6.57959 1.03846 -0.00000 + +9 +-977.67 +S -0.51751 -1.27012 -0.00279 +C -1.30291 0.25096 -0.01909 +C -0.40605 1.29621 -0.03595 +C 0.94497 0.84143 -0.03546 +C 1.02707 -0.53365 -0.01825 +H -2.38301 0.30366 -0.01552 +H -0.70482 2.33739 -0.04805 +H 1.81295 1.48975 -0.04714 +H 1.91919 -1.14458 -0.01397 + +8 +-850.55 +S -0.39488 -1.16577 0.00457 +C -1.30601 0.28430 -0.02354 +C -0.43449 1.35260 -0.04075 +C 0.91133 0.88667 -0.02933 +N 1.09394 -0.43028 -0.00526 +H -2.38633 0.28005 -0.02592 +H -0.73661 2.39056 -0.06008 +H 1.79772 1.50856 -0.03848 + +8 +-852.42 +S -0.49564 -1.39826 -0.00178 +C -1.29849 0.11834 -0.00119 +C -0.36941 1.13654 -0.00095 +N 0.95325 0.73887 -0.00123 +C 1.00997 -0.57476 -0.00167 +H -2.37666 0.18921 -0.00104 +H -0.60366 2.19357 -0.00057 +H 1.94907 -1.11324 -0.00196 + +9 +-994.68 +C 1.00000 0.00000 0.00000 +C 2.19016 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 4.11618 1.36117 0.00000 +C 4.51346 2.48307 0.00000 +H -0.06510 0.00580 0.00000 +H 4.01196 -0.53457 -0.87853 +H 4.01196 -0.53457 0.87853 +H 4.86351 3.48895 0.00000 + +15 +-1459.47 +C 0.92710 -0.11957 0.00579 +C 2.41739 0.00483 0.00143 +C 3.11230 1.15877 0.00017 +C 2.48382 2.52474 0.00423 +C 4.61784 1.15824 -0.00479 +H 0.64442 -1.17699 -0.00603 +H 0.49130 0.34860 -0.88145 +H 0.49924 0.32718 0.90781 +H 2.95982 -0.93920 -0.00092 +H 1.39066 2.49266 0.00473 +H 2.79627 3.08595 -0.88250 +H 2.79722 3.08082 0.89385 +H 5.03206 0.14484 -0.00403 +H 4.99955 1.67459 0.88165 +H 4.99353 1.67096 -0.89589 + +13 +-1318.45 +C 0.86733 0.02597 -0.09092 +C 2.35629 0.00622 -0.21977 +C 3.16509 0.91261 0.34836 +C 4.60051 0.87336 0.21008 +C 5.41193 1.77534 0.77492 +H 0.52148 -0.90294 0.37242 +H 0.40912 0.10850 -1.08108 +H 0.51476 0.86378 0.51933 +H 2.77174 -0.80318 -0.81506 +H 2.74071 1.71913 0.94234 +H 5.03454 0.06986 -0.38253 +H 5.03442 2.59638 1.37536 +H 6.48730 1.70645 0.64384 + +11 +-1158.13 +C 0.94313 -0.03852 0.01348 +C 2.43525 -0.00319 0.02319 +C 3.13902 1.13799 0.00000 +C 4.54502 1.13799 0.00000 +C 5.73518 1.13799 0.00000 +H 0.59597 -1.07396 -0.05690 +H 0.54278 0.50546 -0.84872 +H 0.53768 0.39023 0.93375 +H 2.95116 -0.96029 0.04670 +H 2.63060 2.09766 -0.02313 +H 6.80019 1.13636 0.00004 + +13 +-1317.7 +C 1.02349 -0.02363 0.22563 +C 2.51115 -0.10397 0.01348 +C 3.07580 -1.22431 -0.46784 +C 3.34508 1.04412 0.33332 +C 2.92185 2.21905 0.81735 +H 0.58741 0.77639 -0.38224 +H 0.79136 0.16538 1.27925 +H 0.51954 -0.95524 -0.05511 +H 2.47866 -2.09673 -0.71537 +H 4.14602 -1.30928 -0.63046 +H 4.41534 0.93093 0.16032 +H 1.87864 2.43036 1.02312 +H 3.63286 3.01352 1.02224 + +15 +-1472.6 +C -0.78044 -0.98864 -0.18952 +C -1.17392 0.40654 0.26332 +C -0.00316 1.25470 -0.20371 +C 1.22002 0.38628 0.06685 +C 0.72095 -1.05857 0.06871 +H -1.32992 -1.77137 0.34189 +H -0.97850 -1.10534 -1.26158 +H -1.25933 0.44352 1.35532 +H -2.12358 0.73278 -0.16900 +H -0.08862 1.45274 -1.27952 +H 0.04830 2.21785 0.31310 +H 1.99843 0.54834 -0.68501 +H 1.65148 0.63047 1.04418 +H 1.22696 -1.66616 -0.68852 +H 0.91950 -1.51859 1.04424 + +11 +-1157.45 +C 0.97636 0.00502 -0.00668 +C 2.47724 -0.00649 -0.00259 +C 3.16251 -1.15975 0.00527 +C 3.19277 1.22765 -0.00409 +C 3.79228 2.26684 -0.00404 +H 0.58226 1.02683 0.02009 +H 0.58333 -0.52312 0.86861 +H 0.58994 -0.47547 -0.91179 +H 2.65255 -2.11763 0.00721 +H 4.24837 -1.17713 0.00906 +H 4.32625 3.19008 -0.00401 + +15 +-1455.85 +C 0.88876 -0.07169 -0.08517 +C 2.41187 0.02010 0.00180 +C 3.06407 -0.78447 -1.12221 +C 2.85251 1.46139 -0.06491 +C 3.52250 2.08660 0.91207 +H 0.41516 0.48543 0.73072 +H 0.55957 -1.11374 -0.01208 +H 0.51386 0.33361 -1.03175 +H 2.72375 -0.41962 0.95804 +H 2.77369 -0.40694 -2.10916 +H 2.76881 -1.83766 -1.06524 +H 4.15667 -0.74047 -1.05302 +H 2.60405 2.01621 -0.96815 +H 3.79496 1.58028 1.83272 +H 3.81348 3.12720 0.80711 + +13 +-1300.09 +C 0.99319 -0.03171 0.01060 +C 2.52000 0.00000 0.00000 +C 3.06009 -0.76415 -1.20841 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +H 0.59525 0.48827 0.89013 +H 0.62432 -1.06316 0.03688 +H 0.57371 0.45473 -0.87831 +H 2.87492 -0.50616 0.90628 +H 2.73217 -0.30991 -2.15021 +H 2.71685 -1.80378 -1.19628 +H 4.15564 -0.77266 -1.20881 +H 3.75495 3.48766 -0.00016 + +11 +-1163.19 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.04016 0.00000 0.00000 +C 5.74192 1.13787 0.00000 +H 0.60599 1.02088 0.01168 +H 0.60592 -0.52052 0.87825 +H 0.60592 -0.50029 -0.88993 +H 5.55447 -0.95634 -0.00000 +H 5.25561 2.10880 0.00000 +H 6.82682 1.11897 0.00000 + +9 +-947.54 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.07956 -0.00000 -0.00000 +C 6.37613 -0.00000 -0.00000 +H 0.47242 1.23067 0.02071 +H 0.48495 -0.61396 1.07161 +H 0.48691 -0.60059 -1.09184 +H 7.51129 -0.00000 -0.00000 + +15 +-1458.29 +C 2.21798 -0.59365 1.41749 +C 2.71263 -0.09850 0.06740 +C 3.15255 1.33549 0.13684 +C 4.40529 1.74725 -0.11176 +C 4.84285 3.17450 -0.04902 +H 1.89068 -1.63533 1.34092 +H 1.36985 0.00150 1.77210 +H 3.01020 -0.54207 2.17179 +H 1.90610 -0.18338 -0.67006 +H 3.52925 -0.74416 -0.27670 +H 2.38746 2.06449 0.39707 +H 5.17136 1.02147 -0.37665 +H 4.02355 3.84733 0.22283 +H 5.23310 3.48740 -1.02218 +H 5.63834 3.28767 0.69371 + +15 +-1458.12 +C 2.08917 -0.31815 1.49147 +C 2.48626 0.04738 0.06815 +C 3.07625 1.43368 -0.03607 +C 2.13177 2.58956 0.14039 +C 4.37854 1.62630 -0.30758 +H 1.71566 -1.34682 1.52487 +H 1.29625 0.33564 1.86806 +H 2.94450 -0.24687 2.17183 +H 1.61120 -0.02463 -0.58891 +H 3.20223 -0.70038 -0.29571 +H 1.30120 2.51296 -0.56879 +H 2.62491 3.55214 -0.03106 +H 1.72388 2.60361 1.15578 +H 5.05929 0.79218 -0.44685 +H 4.79985 2.62293 -0.39509 + +13 +-1306.23 +C 1.00010 -0.05443 0.00330 +C 2.52000 0.00000 0.00000 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +C 3.88132 3.84424 0.00000 +H 0.65801 -1.09369 0.00293 +H 0.58500 0.44108 -0.88045 +H 0.58888 0.43925 0.88978 +H 2.89561 -0.53271 -0.88086 +H 2.89947 -0.53410 0.87836 +H 3.08759 4.54329 -0.28088 +H 4.70476 3.97071 -0.70959 +H 4.24614 4.13310 0.99047 + +15 +-1455.34 +C 0.97804 -0.07466 0.02101 +C 2.49877 -0.05698 0.02833 +C 3.04078 1.37128 -0.03080 +C 4.54280 1.38585 -0.01407 +C 5.29942 1.88103 -1.00070 +H 0.61071 -1.10473 0.06522 +H 0.58488 0.38728 -0.89027 +H 0.57521 0.46705 0.88278 +H 2.86810 -0.63516 -0.82712 +H 2.85782 -0.55938 0.93518 +H 2.67902 1.94237 0.83261 +H 2.65901 1.87425 -0.92769 +H 5.02969 0.97316 0.86752 +H 4.86166 2.30815 -1.89792 +H 6.38326 1.86844 -0.92956 + +13 +-1300.05 +C 0.95710 -0.04399 -0.00181 +C 2.47736 -0.01901 -0.00520 +C 3.01422 1.41084 0.00813 +C 4.48458 1.42472 0.00472 +C 5.68531 1.43962 0.00197 +H 0.59491 -1.07676 -0.01150 +H 0.55450 0.46546 -0.88312 +H 0.55876 0.44731 0.89165 +H 2.84431 -0.55046 -0.89204 +H 2.84853 -0.56845 0.86883 +H 2.64608 1.93807 0.89598 +H 2.64184 1.95609 -0.86699 +H 6.75121 1.45261 -0.00048 + +15 +-1454.38 +C 1.03321 0.01181 -0.06548 +C 2.52299 0.00396 -0.01485 +C 3.31165 -0.70755 -1.08515 +C 3.32396 0.79752 -1.01748 +C 4.55773 1.51922 -0.59322 +H 0.63935 0.78729 0.59771 +H 0.64085 -0.95346 0.26716 +H 0.65678 0.20388 -1.07497 +H 2.88879 -0.06845 1.00403 +H 2.77355 -1.17299 -1.90353 +H 4.20037 -1.24983 -0.78098 +H 2.79328 1.33850 -1.79363 +H 5.09180 0.98910 0.20262 +H 4.30115 2.51720 -0.22477 +H 5.23730 1.63287 -1.44268 + +14 +-1339. +C -0.79853 -1.00108 -0.12429 +C -1.18760 0.42177 0.22843 +C 0.02190 1.21580 -0.21564 +N 1.13908 0.36722 0.19128 +C 0.71947 -1.02226 -0.00198 +H -1.28457 -1.73250 0.52819 +H -1.09075 -1.21900 -1.15892 +H -1.33315 0.51450 1.31176 +H -2.10780 0.73841 -0.27059 +H 0.02088 1.35162 -1.30347 +H 0.06876 2.19865 0.26114 +H 1.97276 0.57574 -0.35528 +H 1.17250 -1.45237 -0.90149 +H 1.03612 -1.62212 0.85706 + +10 +-1088.23 +N -1.13255 -0.00011 0.00054 +C -0.33985 1.11817 0.00022 +C 0.97436 0.70785 -0.00014 +C 0.97439 -0.70802 -0.00004 +C -0.33997 -1.11846 0.00038 +H -2.14461 -0.00014 0.00084 +H -0.77818 2.10673 0.00028 +H 1.84006 1.35721 -0.00044 +H 1.84015 -1.35761 -0.00024 +H -0.77821 -2.10714 0.00059 + +12 +-1197.04 +C -0.37217 1.18165 0.10750 +N -1.24679 -0.00167 -0.00672 +C -0.37148 -1.18513 0.09359 +C 1.01274 -0.66673 -0.03977 +C 1.01229 0.66595 -0.03212 +H -0.51105 1.65975 1.08285 +H -0.60785 1.90803 -0.67714 +H -1.64793 0.00408 -0.94363 +H -0.60652 -1.90234 -0.69921 +H -0.50958 -1.67438 1.06302 +H 1.88960 -1.29249 -0.10373 +H 1.88825 1.29352 -0.08879 + +14 +-1324.08 +C 1.03339 0.01483 -0.06887 +C 2.52310 0.00786 -0.01254 +C 3.31218 -0.70634 -1.07678 +C 3.32434 0.79517 -1.01354 +N 4.53787 1.48153 -0.58563 +H 0.63569 0.78827 0.59606 +H 0.63918 -0.95218 0.25958 +H 0.65850 0.21012 -1.07927 +H 2.88226 -0.06783 1.00704 +H 2.77963 -1.16945 -1.89969 +H 4.20299 -1.24607 -0.77605 +H 2.77974 1.30904 -1.80362 +H 5.00815 0.97679 0.16445 +H 4.31486 2.40135 -0.20677 + +14 +-1322.48 +C 0.99962 -0.03526 0.04521 +C 2.51022 0.05465 0.01391 +C 3.17063 1.09827 0.94195 +C 4.19547 -0.01348 1.22350 +N 3.15590 -0.99572 0.84336 +H 0.64946 -0.90320 -0.52403 +H 0.55478 0.85815 -0.40540 +H 0.61246 -0.12152 1.06696 +H 2.90075 0.08914 -1.01240 +H 2.57409 1.38443 1.81600 +H 3.55831 1.99732 0.45789 +H 5.06242 -0.00598 0.55044 +H 4.54439 -0.08740 2.25620 +H 3.49832 -1.80148 0.32359 + +14 +-1324.02 +C 0.84625 -0.00977 -0.23400 +C 2.32325 -0.02941 0.05041 +C 2.69140 -0.00700 1.50836 +C 3.22749 -0.76933 -0.91158 +N 3.18912 0.68929 -0.89211 +H 0.63183 -0.00360 -1.30849 +H 0.38449 0.88088 0.20499 +H 0.36583 -0.89374 0.19805 +H 3.77593 -0.02935 1.66198 +H 2.26443 -0.87579 2.02009 +H 2.30295 0.89839 1.98631 +H 2.79003 -1.24045 -1.78364 +H 4.13270 -1.23625 -0.54262 +H 4.01154 1.07187 -0.42255 + +14 +-1315.9 +C 1.01921 0.00245 -0.06723 +C 2.50705 0.05028 -0.02120 +C 3.31901 -0.70723 -1.04599 +N 3.22671 0.74973 -1.07925 +C 4.44606 1.41062 -0.62296 +H 0.59661 0.78351 0.57305 +H 0.66221 -0.96543 0.29963 +H 0.62833 0.14678 -1.08031 +H 2.88316 0.09455 0.99447 +H 2.79768 -1.22647 -1.84226 +H 4.25073 -1.16042 -0.73644 +H 4.23535 2.46723 -0.42986 +H 5.20965 1.36342 -1.40602 +H 4.87617 0.98398 0.29228 + +14 +-1316.14 +C 0.95790 -0.00755 0.00836 +C 2.47128 0.01868 0.01037 +C 3.15495 1.01731 0.96748 +N 4.17448 -0.01898 1.25635 +C 3.19130 -1.05310 0.85533 +H 0.58921 -0.86458 -0.56402 +H 0.55828 0.90161 -0.45185 +H 0.55225 -0.07903 1.02280 +H 2.87017 0.08154 -1.01245 +H 2.56494 1.29883 1.84768 +H 3.54496 1.92702 0.50215 +H 4.97792 0.02909 0.62886 +H 3.61196 -1.89307 0.29541 +H 2.61331 -1.44837 1.69910 + +14 +-1323.74 +C 1.03986 -0.00759 -0.07080 +C 2.52621 0.04600 0.01375 +N 3.33743 -0.64125 -0.99085 +C 3.33291 0.81998 -1.00012 +C 4.56513 1.54833 -0.58806 +H 0.60052 0.73405 0.60356 +H 0.67880 -0.99640 0.23023 +H 0.67452 0.19682 -1.08190 +H 2.88824 -0.02517 1.03304 +H 2.75697 -1.01163 -1.74564 +H 2.82769 1.29773 -1.83149 +H 5.08661 1.05066 0.23645 +H 4.30878 2.56200 -0.26455 +H 5.25742 1.62619 -1.43154 + +14 +-1325.94 +C 0.90168 0.05091 -0.20525 +C 2.38351 -0.00639 0.06335 +N 2.75637 -0.03980 1.48384 +C 3.25034 -0.76280 -0.91253 +C 3.29427 0.73866 -0.88046 +H 0.67979 0.08354 -1.27754 +H 0.46480 0.94364 0.25483 +H 0.40437 -0.83098 0.21260 +H 3.76709 -0.08592 1.60231 +H 2.38386 -0.87778 1.93005 +H 2.77915 -1.23597 -1.76692 +H 4.11427 -1.30153 -0.54144 +H 4.18000 1.21700 -0.47861 +H 2.85073 1.27870 -1.70958 + +15 +-1453.11 +C 0.96855 -0.01070 0.01323 +C 2.48292 0.01731 0.02092 +C 3.15280 1.05048 0.96235 +C 4.24206 -0.00884 1.22873 +C 3.19305 -1.07793 0.85745 +H 0.60210 -0.87047 -0.55802 +H 0.56883 0.89652 -0.45200 +H 0.55945 -0.07922 1.02640 +H 2.87816 0.07569 -1.00337 +H 2.56463 1.30632 1.85154 +H 3.49720 1.97266 0.48700 +H 5.08661 0.04124 0.53155 +H 4.62484 -0.05204 2.25146 +H 3.57107 -1.93496 0.29474 +H 2.61694 -1.44139 1.71635 + +14 +-1321.12 +C 1.05381 0.15046 0.11553 +C 2.53326 -0.04017 -0.17752 +C 3.27630 1.25693 -0.08745 +C 3.82268 1.73920 1.23139 +N 4.70971 1.22700 0.19044 +H 0.52195 -0.80260 0.03261 +H 0.60180 0.85742 -0.58833 +H 0.90125 0.54167 1.12700 +H 2.65105 -0.44937 -1.18727 +H 2.94465 -0.78049 0.51906 +H 2.94268 1.98826 -0.81449 +H 3.70981 1.11081 2.10620 +H 3.85838 2.80446 1.42103 +H 5.18977 1.99081 -0.28923 + +12 +-1173.81 +C 2.05508 -0.84905 -1.13617 +C 2.11410 0.20396 -0.30954 +C 3.24690 1.11381 -0.16364 +C 3.43205 2.22256 -1.16684 +N 2.93754 2.49917 0.17598 +H 1.16776 -1.47212 -1.17733 +H 2.88480 -1.10381 -1.78689 +H 1.24750 0.40763 0.31841 +H 4.12939 0.69339 0.30778 +H 2.71220 2.33143 -1.96865 +H 4.43769 2.55160 -1.39464 +H 3.67223 2.89494 0.76294 + +10 +-1018.13 +C 0.98948 -0.00953 -0.07033 +C 2.18993 -0.01669 -0.03126 +C 3.62010 -0.02380 0.01762 +C 4.38115 -0.77528 -1.04403 +N 4.35008 0.68062 -1.03533 +H -0.07431 0.00360 -0.11337 +H 4.06298 0.02350 1.00747 +H 3.83039 -1.25501 -1.84398 +H 5.31766 -1.24606 -0.77463 +H 5.21694 1.06927 -0.66377 + +16 +-1470.79 +C 1.16124 -0.27645 -0.08987 +C 2.67731 -0.16165 -0.05525 +C 3.12735 1.29719 0.01797 +C 4.65064 1.40280 0.05382 +N 5.06033 2.80058 0.12969 +H 0.86138 -1.32788 -0.14398 +H 0.74875 0.23976 -0.96272 +H 0.71459 0.15850 0.80987 +H 3.09376 -0.63624 -0.95232 +H 3.05949 -0.71492 0.81108 +H 2.70225 1.76604 0.91380 +H 2.73682 1.84322 -0.84871 +H 5.08465 0.94610 -0.84339 +H 5.04645 0.86783 0.92460 +H 4.72300 3.30177 -0.69111 +H 6.07763 2.85705 0.10094 + +10 +-1062.9 +C 0.87881 -0.13770 -0.12836 +C 2.18020 0.05730 0.12533 +C 2.87379 1.38978 0.04952 +C 3.48347 1.73686 1.34244 +N 3.97612 2.01819 2.35571 +H 0.44280 -1.13045 -0.05616 +H 0.21638 0.67648 -0.40720 +H 2.79384 -0.80038 0.39858 +H 2.17495 2.17851 -0.25179 +H 3.65020 1.33756 -0.72201 + +8 +-903.23 +C 1.00000 0.00000 0.00000 +C 2.19016 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 4.11618 1.36117 0.00000 +N 4.50039 2.44616 0.00000 +H -0.06619 0.00674 0.00000 +H 4.01241 -0.53383 -0.87862 +H 4.01241 -0.53382 0.87863 + +14 +-1328.89 +C 0.88811 0.00915 0.01918 +C 2.37864 -0.08423 -0.01216 +C 3.19575 0.98219 0.01302 +C 4.68688 0.90440 -0.01335 +N 5.18801 1.64413 -1.16070 +H 0.50021 -0.52207 0.89373 +H 0.46729 -0.45298 -0.87906 +H 0.53821 1.04522 0.06605 +H 2.79739 -1.08644 -0.06047 +H 2.77313 1.98358 0.06503 +H 5.03698 -0.13255 -0.06139 +H 5.08546 1.34656 0.90569 +H 4.84746 1.19572 -2.01027 +H 6.20258 1.56409 -1.18812 + +10 +-1067.19 +C 0.92695 -0.01184 0.01052 +C 2.41993 0.00548 0.01818 +C 3.13902 1.13799 0.00000 +C 4.54502 1.13799 0.00000 +N 5.69603 1.13799 0.00000 +H 0.56605 -1.04540 -0.04328 +H 0.53161 0.52353 -0.85888 +H 0.52692 0.43488 0.92582 +H 2.92099 -0.96111 0.03635 +H 2.64602 2.10402 -0.01781 + +14 +-1327.3 +C 1.03459 0.01792 0.16191 +C 2.52752 -0.12262 0.05240 +C 3.10960 -1.33340 -0.00091 +C 3.33054 1.14766 -0.03581 +N 3.27862 1.89691 1.21044 +H 0.75775 0.50007 1.10453 +H 0.52733 -0.95228 0.12645 +H 0.64847 0.62162 -0.66594 +H 2.52770 -2.24808 0.05447 +H 4.18697 -1.44061 -0.08253 +H 2.95473 1.76675 -0.85851 +H 4.37968 0.92699 -0.26409 +H 2.33314 2.24396 1.35506 +H 3.87029 2.72080 1.12530 + +10 +-1065.62 +C 0.98604 0.01482 -0.00654 +C 2.48587 -0.00007 -0.00315 +C 3.16760 -1.15818 0.00516 +C 3.19071 1.24249 -0.00623 +N 3.76085 2.25260 -0.00803 +H 0.59304 1.03708 0.02192 +H 0.59204 -0.51386 0.86802 +H 0.59806 -0.46366 -0.91211 +H 2.65458 -2.11534 0.00789 +H 4.25464 -1.18189 0.00842 + +15 +-1455.68 +C 0.87364 0.02997 -0.25017 +C 2.34871 -0.00009 0.04823 +C 2.68706 -0.02801 1.51451 +C 3.25033 -0.75372 -0.90352 +C 3.27667 0.74953 -0.88097 +H 0.67302 0.05150 -1.32711 +H 0.41306 0.91859 0.19439 +H 0.38277 -0.85673 0.16464 +H 3.76879 -0.05019 1.68541 +H 2.25438 -0.91522 1.98834 +H 2.28665 0.85991 2.01459 +H 2.80788 -1.23984 -1.76642 +H 4.10814 -1.28154 -0.50121 +H 4.15222 1.23463 -0.46348 +H 2.85205 1.27653 -1.72856 + +16 +-1471.15 +C 1.00980 -0.02216 0.01829 +C 2.53877 -0.00620 -0.03988 +C 3.02024 -0.79912 -1.25802 +C 3.04671 1.44558 -0.05562 +N 4.50268 1.51657 -0.00639 +H 0.64897 0.50633 0.90669 +H 0.63321 -1.04920 0.06567 +H 0.57340 0.45872 -0.86350 +H 2.91450 -0.50468 0.86375 +H 2.69388 -0.32810 -2.19131 +H 2.62176 -1.81901 -1.23758 +H 4.11186 -0.87469 -1.27873 +H 2.64066 1.98965 0.80500 +H 2.69724 1.95835 -0.95901 +H 4.83877 1.06958 0.84553 +H 4.79233 2.49161 0.04818 + +16 +-1474.9 +C 0.99035 0.00395 -0.00512 +C 2.52286 -0.00983 0.01073 +C 3.02960 -0.70603 1.27860 +C 3.05666 -0.72795 -1.23453 +N 3.00224 1.37686 0.01589 +H 0.60297 0.50672 -0.89888 +H 0.58569 0.52359 0.87126 +H 0.58915 -1.01558 0.00057 +H 2.67140 -0.20066 2.18297 +H 4.12485 -0.72142 1.31705 +H 2.68271 -1.74438 1.32074 +H 2.71456 -0.24098 -2.15485 +H 2.71435 -1.76822 -1.26360 +H 4.15241 -0.73942 -1.25094 +H 2.69928 1.85138 -0.83436 +H 4.02180 1.39104 -0.00067 + +12 +-1210.47 +C 0.99326 -0.02994 0.01076 +C 2.52000 0.00000 0.00000 +C 3.05985 -0.76212 -1.20895 +C 3.00202 1.36117 0.00000 +N 3.38623 2.44616 0.00000 +H 0.59644 0.48973 0.89076 +H 0.62338 -1.06086 0.03604 +H 0.57453 0.45801 -0.87750 +H 2.87536 -0.50597 0.90602 +H 2.73202 -0.30667 -2.15050 +H 2.71685 -1.80210 -1.19858 +H 4.15564 -0.77053 -1.20970 + +12 +-1174.66 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.07816 0.00000 0.00000 +N 5.57976 1.36642 0.01825 +H 0.60599 1.02088 0.01167 +H 0.60592 -0.52051 0.87826 +H 0.60593 -0.50030 -0.88993 +H 5.46000 -0.51404 -0.88852 +H 5.46212 -0.53334 0.87549 +H 5.21418 1.85962 -0.79450 +H 6.59167 1.35004 -0.08467 + +8 +-902.44 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.17016 -0.00000 -0.00000 +N 6.33038 -0.00001 -0.00001 +H 0.59642 1.01429 0.06906 +H 0.61735 -0.56948 0.85289 +H 0.60365 -0.46127 -0.90939 + +16 +-1472.02 +C 0.97020 -0.07979 0.06060 +C 2.48924 0.01552 0.08887 +C 3.00965 1.45982 0.03025 +C 2.59263 2.29215 1.24250 +N 4.47285 1.42712 -0.05766 +H 0.66129 -1.12878 0.00228 +H 0.55879 0.44267 -0.80933 +H 0.52334 0.34514 0.96458 +H 2.88049 -0.54540 -0.76935 +H 2.85986 -0.48795 0.99015 +H 2.62894 1.94219 -0.87813 +H 2.90919 1.82224 2.17960 +H 1.50697 2.42230 1.27692 +H 3.03450 3.29394 1.20087 +H 4.85891 1.00091 0.78447 +H 4.83596 2.37948 -0.08281 + +12 +-1210.27 +C 0.96029 -0.04656 -0.00403 +C 2.48037 -0.01139 -0.00279 +C 3.00794 1.42182 0.00812 +C 4.47574 1.44430 0.00916 +N 5.63740 1.46413 0.00999 +H 0.60515 -1.08181 -0.01189 +H 0.55695 0.45760 -0.88804 +H 0.55581 0.44453 0.88679 +H 2.85368 -0.54283 -0.88696 +H 2.85255 -0.55581 0.87391 +H 2.63403 1.94930 0.89334 +H 2.63508 1.96233 -0.86966 + +16 +-1464.45 +C 1.16588 -0.49420 -0.08366 +C 2.67772 -0.33463 -0.14402 +C 3.09195 1.12266 0.05971 +N 4.55008 1.23249 0.00271 +C 4.97824 2.61388 0.17775 +H 0.88909 -1.54332 -0.23030 +H 0.67686 0.09830 -0.86403 +H 0.77569 -0.17266 0.88762 +H 3.03468 -0.69659 -1.11612 +H 3.13422 -0.96746 0.62548 +H 2.72900 1.47104 1.03408 +H 2.63339 1.74667 -0.71686 +H 4.88298 0.88814 -0.89764 +H 4.66460 3.00534 1.15081 +H 4.58345 3.26003 -0.61304 +H 6.07083 2.66418 0.13953 + +14 +-1315.05 +C 1.20375 0.29675 0.09878 +C 2.68552 0.06523 -0.15913 +N 3.39139 1.34989 -0.17055 +C 3.99599 1.70287 1.11069 +C 4.83830 1.20840 -0.03720 +H 0.66344 -0.65486 0.07006 +H 0.76632 0.95391 -0.66119 +H 1.03675 0.74999 1.08209 +H 2.80295 -0.40947 -1.13981 +H 3.07512 -0.64013 0.58605 +H 3.83850 1.05049 1.96068 +H 4.02140 2.76109 1.34117 +H 5.43293 1.93246 -0.58085 +H 5.26058 0.21241 0.01903 + +16 +-1466.4 +C 1.10803 -0.14302 0.09732 +C 2.62835 -0.10957 0.06106 +N 3.09178 1.27491 -0.01074 +C 4.55149 1.34214 -0.03545 +C 4.99888 2.79402 -0.10669 +H 0.75497 -1.17837 0.13814 +H 0.68027 0.32414 -0.79607 +H 0.72022 0.38012 0.97779 +H 2.97526 -0.67127 -0.81382 +H 3.01939 -0.60095 0.95960 +H 2.73737 1.79752 0.79003 +H 4.94121 0.80754 -0.90888 +H 4.97374 0.88052 0.86438 +H 4.61253 3.28402 -1.00709 +H 6.09195 2.85080 -0.13515 +H 4.65505 3.35949 0.76627 + +15 +-1453.58 +C 3.18011 -1.13549 -0.41690 +C 2.44367 0.06856 0.14752 +C 3.32226 1.28235 0.17589 +C 3.45362 2.16058 -1.04146 +C 2.70682 2.65777 0.16533 +H 2.52859 -2.01426 -0.41831 +H 4.06810 -1.36813 0.18030 +H 3.50749 -0.94909 -1.44480 +H 2.11392 -0.15376 1.16780 +H 1.54318 0.25222 -0.44925 +H 4.20169 1.13877 0.79545 +H 2.87922 1.91250 -1.92697 +H 4.42579 2.59287 -1.25180 +H 3.17366 3.42692 0.77009 +H 1.62866 2.74579 0.09347 + +14 +-1325.98 +C 0.89768 -0.09054 -0.10145 +C 2.41430 0.03601 0.02917 +N 3.07922 -0.70593 -1.03772 +C 2.84107 1.47297 -0.03853 +C 3.43127 2.13593 0.96670 +H 0.39131 0.44770 0.70783 +H 0.58665 -1.13987 -0.04612 +H 0.53438 0.31796 -1.05190 +H 2.71910 -0.40162 0.98760 +H 2.71207 -0.40803 -1.93952 +H 2.84245 -1.69298 -0.95480 +H 2.65641 2.00333 -0.96990 +H 3.64904 1.65613 1.91511 +H 3.72120 3.17524 0.85010 + +12 +-1169.33 +C 0.99236 -0.04101 -0.01330 +C 2.52000 0.00000 0.00000 +N 3.05215 -0.70445 -1.16319 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +H 0.58289 0.47091 0.86414 +H 0.62742 -1.07317 0.00299 +H 0.58113 0.45020 -0.90234 +H 2.87405 -0.51452 0.90034 +H 2.74533 -0.22572 -2.00867 +H 2.65204 -1.63906 -1.20477 +H 3.76343 3.48426 -0.00308 + +16 +-1459.29 +C 0.97614 -0.08248 0.09977 +C 2.49357 0.02116 0.19949 +N 2.98607 1.40422 0.08393 +C 2.59461 2.22549 1.23126 +C 4.44580 1.40559 -0.04863 +H 0.67791 -1.13533 0.05333 +H 0.60495 0.41015 -0.80516 +H 0.47799 0.36047 0.96685 +H 2.90830 -0.57479 -0.62368 +H 2.83571 -0.44370 1.13332 +H 1.50757 2.34041 1.28490 +H 2.99938 3.23906 1.13336 +H 2.94859 1.80608 2.17978 +H 4.75307 0.84374 -0.93734 +H 4.94035 0.96815 0.82590 +H 4.81917 2.42690 -0.18249 + +14 +-1313.49 +C 1.06810 -0.00381 0.06790 +N 2.52288 0.03037 -0.02045 +C 3.08221 1.02995 0.92638 +C 4.17399 -0.00465 1.26149 +C 3.12452 -1.04183 0.81454 +H 0.68110 -0.85504 -0.50295 +H 0.64607 0.90425 -0.37627 +H 0.68860 -0.08503 1.09394 +H 2.44686 1.29024 1.78287 +H 3.44137 1.95163 0.45945 +H 5.05633 0.04816 0.61307 +H 4.49131 -0.05430 2.30545 +H 3.52036 -1.89253 0.25252 +H 2.50355 -1.41820 1.63751 + +14 +-1318.73 +C 2.94523 -1.07510 -0.39616 +N 2.31521 0.13269 0.12094 +C 3.24489 1.26335 0.17568 +C 3.39839 2.14836 -1.02808 +C 2.67812 2.65479 0.18786 +H 2.20905 -1.88343 -0.43805 +H 3.77057 -1.39930 0.24574 +H 3.32456 -0.91866 -1.41095 +H 1.93400 -0.05908 1.04755 +H 4.13215 1.10500 0.78615 +H 2.80786 1.92550 -1.90916 +H 4.38274 2.54687 -1.24058 +H 3.17394 3.39904 0.79893 +H 1.60318 2.77635 0.12176 + +16 +-1466.12 +C 0.98040 -0.04385 0.02804 +N 2.42711 0.05334 0.17787 +C 2.92123 1.43365 0.07172 +C 2.52731 2.27925 1.28463 +C 4.44750 1.39226 -0.05178 +H 0.68862 -1.09852 0.03980 +H 0.64384 0.38466 -0.92078 +H 0.45188 0.44220 0.85291 +H 2.86508 -0.51527 -0.54715 +H 2.52645 1.90166 -0.83961 +H 2.86235 1.81719 2.21919 +H 1.44431 2.42135 1.34341 +H 2.98039 3.27462 1.22282 +H 4.90923 0.93089 0.82782 +H 4.85387 2.40410 -0.15367 +H 4.75594 0.82339 -0.93535 + +14 +-1319.45 +C 1.11989 -0.16488 0.00345 +N 2.56357 -0.06548 -0.15659 +C 3.02311 1.29617 0.09617 +C 4.51204 1.34516 -0.05872 +C 5.16315 2.13502 -0.92198 +H 0.80179 -1.19430 -0.18991 +H 0.59110 0.48769 -0.69889 +H 0.81577 0.08684 1.02481 +H 2.81152 -0.31761 -1.11299 +H 2.77439 1.59757 1.12063 +H 2.53718 2.00128 -0.59000 +H 5.08492 0.68922 0.59349 +H 4.63680 2.80867 -1.59080 +H 6.24765 2.11858 -0.97646 + +12 +-1161.87 +C 0.99650 -0.04886 -0.01332 +N 2.45033 0.00498 0.00674 +C 2.92366 1.38592 0.02620 +C 4.39213 1.40246 -0.00838 +C 5.59238 1.41614 -0.03732 +H 0.67045 -1.09367 -0.02095 +H 0.58764 0.43710 -0.90523 +H 0.57000 0.42200 0.87831 +H 2.81987 -0.45484 -0.82429 +H 2.57674 1.89164 0.93457 +H 2.53529 1.93863 -0.83723 +H 6.65808 1.42149 -0.05732 + +11 +-1070.7 +C 0.96919 -0.02468 -0.00990 +N 2.42441 0.01439 0.01349 +C 2.91578 1.40087 0.02976 +C 4.39315 1.47472 0.00552 +N 5.55084 1.54573 -0.03736 +H 0.63251 -1.06599 -0.01178 +H 0.56843 0.46019 -0.90600 +H 0.54583 0.45647 0.87768 +H 2.79042 -0.46142 -0.81218 +H 2.55465 1.90738 0.93241 +H 2.52413 1.94605 -0.83733 + +14 +-1321.3 +N 1.04565 0.00857 0.08152 +C 2.49314 0.02973 -0.07010 +C 3.09317 1.06151 0.91029 +C 4.15706 -0.00781 1.24684 +C 3.11486 -1.06752 0.82034 +H 0.59906 -0.78476 -0.37680 +H 0.58441 0.84032 -0.28498 +H 2.87156 0.07775 -1.09568 +H 2.46684 1.32985 1.77020 +H 3.47889 1.97804 0.45555 +H 5.04097 0.02834 0.59937 +H 4.47883 -0.04851 2.29031 +H 3.51973 -1.93449 0.29118 +H 2.49556 -1.42001 1.65459 + +17 +-1600.11 +C 0.99782 -0.06724 0.01306 +C 2.51780 -0.03170 0.02455 +C 3.04393 1.40284 -0.01245 +C 4.57178 1.43518 -0.01302 +C 5.10047 2.86017 -0.04689 +H 0.64269 -1.10242 0.04219 +H 0.60090 0.40233 -0.89279 +H 0.58607 0.45761 0.88112 +H 2.89646 -0.58977 -0.83952 +H 2.88267 -0.53891 0.92429 +H 2.66505 1.95587 0.85582 +H 2.66615 1.91076 -0.90825 +H 4.95571 0.88823 -0.88284 +H 4.95594 0.93001 0.88224 +H 4.75805 3.38358 -0.94501 +H 6.19435 2.85872 -0.05050 +H 4.76394 3.42361 0.82897 + +14 +-1323.38 +N 3.05810 -0.97666 -0.51970 +C 2.36304 0.09763 0.17208 +C 3.25145 1.29930 0.18050 +C 3.38505 2.16613 -1.04657 +C 2.65616 2.68501 0.16193 +H 2.47731 -1.81306 -0.50491 +H 3.90894 -1.21163 -0.01184 +H 2.13292 -0.20319 1.19918 +H 1.41646 0.30386 -0.33823 +H 4.13640 1.15001 0.78955 +H 2.80487 1.90304 -1.92393 +H 4.36398 2.57381 -1.27024 +H 3.14071 3.45307 0.75391 +H 1.58000 2.79159 0.09340 + +10 +-1063.44 +N 0.99442 0.07259 -0.18695 +C 2.15004 0.03092 -0.10014 +C 3.58137 -0.02063 0.00573 +C 4.37459 -0.75293 -1.04851 +C 4.42386 0.74635 -0.98361 +H 3.95720 -0.07701 1.02291 +H 3.84655 -1.20711 -1.88050 +H 5.25097 -1.30534 -0.73032 +H 5.33365 1.21080 -0.62159 +H 3.92911 1.30425 -1.77180 + +9 +-925.91 +N 0.95889 -0.04982 -0.11652 +C 2.11921 -0.01468 -0.08366 +C 3.55506 -0.00029 -0.01063 +C 4.34047 -0.77032 -1.04362 +N 4.34769 0.68580 -1.04155 +H 3.96351 0.04481 0.99315 +H 3.81296 -1.23787 -1.86724 +H 5.25439 -1.26461 -0.73886 +H 5.21370 1.05243 -0.64335 + +14 +-1325.85 +N 0.93859 -0.05981 -0.18085 +C 2.38244 -0.18650 0.01146 +C 3.07127 1.18160 -0.04736 +C 4.55563 1.06224 0.16247 +C 5.47506 1.42375 -0.74143 +H 0.51826 -0.98849 -0.17907 +H 0.75177 0.33419 -1.10237 +H 2.79010 -0.84973 -0.76024 +H 2.56703 -0.65968 0.98274 +H 2.66393 1.83722 0.73241 +H 2.85761 1.66272 -1.01020 +H 4.88486 0.66842 1.12216 +H 5.19701 1.83151 -1.70834 +H 6.53466 1.32176 -0.52710 + +12 +-1170.42 +N 0.95951 -0.03790 0.00281 +C 2.42278 -0.00829 0.00592 +C 2.95958 1.42659 0.01258 +C 4.43169 1.44370 -0.01328 +C 5.63164 1.46294 -0.03396 +H 0.64583 -1.00802 -0.01501 +H 0.61099 0.38699 -0.85608 +H 2.79294 -0.54825 -0.87373 +H 2.78438 -0.54622 0.89004 +H 2.60284 1.95391 0.90546 +H 2.57615 1.97257 -0.85789 +H 6.69754 1.48287 -0.05029 + +9 +-949.91 +N 0.98113 -0.09833 0.00000 +C 2.33659 0.00838 0.00000 +C 3.05352 1.13799 0.00000 +C 4.45952 1.13799 0.00000 +N 5.61053 1.13799 0.00000 +H 0.54168 -1.01338 0.00000 +H 0.39026 0.72567 0.00000 +H 2.83535 -0.96179 0.00000 +H 2.55932 2.10176 -0.00000 + +11 +-1128.5 +C -1.21132 0.01593 -0.15333 +C -0.37342 -1.23749 0.08655 +C 0.99761 -0.69408 -0.02125 +C 0.92120 0.62784 -0.08948 +O -0.34562 1.16909 -0.06157 +H -1.65859 0.00720 -1.15414 +H -2.01724 0.11358 0.58108 +H -0.58613 -2.01001 -0.65745 +H -0.54965 -1.65205 1.08442 +H 1.90757 -1.27407 -0.00593 +H 1.72142 1.34862 -0.13418 + +9 +-1006.35 +O -0.35666 -1.08496 -0.00427 +C -1.13861 0.02520 -0.00218 +C -0.36177 1.15962 0.00108 +C 0.98322 0.71706 0.00098 +C 0.93256 -0.65821 -0.00233 +H -2.20465 -0.15433 -0.00336 +H -0.72139 2.17936 0.00326 +H 1.87880 1.32131 0.00306 +H 1.68238 -1.43631 -0.00365 + +13 +-1268.15 +C -0.79559 -0.99982 -0.19913 +C -1.18903 0.38476 0.24735 +C 0.00457 1.20367 -0.19345 +O 1.15054 0.34529 -0.09740 +C 0.69415 -1.00472 0.06840 +H -1.32637 -1.79934 0.32420 +H -0.98254 -1.10987 -1.27414 +H -1.27775 0.41079 1.33969 +H -2.13037 0.73587 -0.18261 +H -0.09241 1.51457 -1.23922 +H 0.15650 2.09369 0.42331 +H 1.24071 -1.66431 -0.61103 +H 0.91096 -1.30624 1.09850 + +11 +-1125.26 +C -0.36169 1.16670 0.13911 +O -1.20059 -0.00116 0.16431 +C -0.36386 -1.17001 0.12619 +C 1.02059 -0.66781 -0.02654 +C 1.02193 0.66282 -0.01912 +H -0.48952 1.71437 1.07730 +H -0.66472 1.80042 -0.69906 +H -0.66810 -1.79371 -0.71883 +H -0.49287 -1.72794 1.05799 +H 1.89119 -1.29871 -0.12234 +H 1.89387 1.29408 -0.10799 + +17 +-1602.07 +C 0.98868 -0.01100 -0.00544 +C 2.52368 -0.00751 0.01067 +C 3.02375 -0.71906 1.27563 +C 3.05011 -0.74085 -1.23092 +C 3.03218 1.44090 0.00343 +H 0.60063 0.49260 -0.89818 +H 0.58201 0.50540 0.87157 +H 0.59470 -1.03373 -0.00220 +H 2.66493 -0.21646 2.18109 +H 4.11894 -0.73437 1.31495 +H 2.67465 -1.75739 1.31045 +H 2.70775 -0.25609 -2.15234 +H 2.70438 -1.78064 -1.25329 +H 4.14589 -0.75373 -1.24865 +H 2.69173 1.97593 -0.89047 +H 4.12753 1.47639 0.01590 +H 2.67106 1.99204 0.87924 + +13 +-1250.33 +C 1.03426 0.01043 -0.06690 +C 2.52483 0.00072 -0.01538 +C 3.31315 -0.69619 -1.09228 +C 3.32068 0.80485 -1.00776 +O 4.52693 1.40271 -0.51766 +H 0.64152 0.79370 0.58696 +H 0.64082 -0.95034 0.27663 +H 0.65829 0.19086 -1.07860 +H 2.88733 -0.07193 1.00328 +H 2.77778 -1.14906 -1.91892 +H 4.20821 -1.23484 -0.80417 +H 2.78188 1.34655 -1.77915 +H 4.93836 0.88060 0.19164 + +13 +-1253.18 +C 1.02552 -0.05857 0.10879 +C 2.51901 0.12563 -0.05453 +C 3.20063 1.14221 0.86935 +C 4.12535 -0.01842 1.22796 +O 3.25359 -0.96549 0.56400 +H 0.67773 -0.92038 -0.46977 +H 0.48836 0.82503 -0.24977 +H 0.75091 -0.22125 1.15606 +H 2.81097 0.22606 -1.10761 +H 2.59050 1.50418 1.70201 +H 3.68139 1.98382 0.36570 +H 5.11367 0.00456 0.75919 +H 4.22090 -0.22881 2.29604 + +13 +-1254.34 +C 0.83549 -0.01706 -0.23018 +C 2.28892 -0.12723 0.10190 +C 2.66522 -0.05829 1.54584 +C 3.23363 -0.77173 -0.88705 +O 3.13625 0.65433 -0.75385 +H 0.66187 -0.00989 -1.31165 +H 0.41528 0.90566 0.18275 +H 0.28564 -0.86416 0.19289 +H 3.75091 -0.08682 1.68782 +H 2.23250 -0.90399 2.09088 +H 2.29259 0.86743 1.99711 +H 2.82887 -1.21741 -1.78720 +H 4.13448 -1.24700 -0.51982 + +13 +-1249.87 +C 0.93517 -0.00959 0.04335 +C 2.44792 0.02159 0.00381 +C 3.14412 1.01435 0.94136 +O 4.00730 -0.02916 1.45857 +C 3.18414 -1.04117 0.82987 +H 0.55355 -0.86910 -0.51729 +H 0.52050 0.89677 -0.40873 +H 0.55689 -0.07974 1.06815 +H 2.82400 0.08474 -1.02527 +H 2.52984 1.44520 1.73842 +H 3.71334 1.80449 0.44394 +H 3.78086 -1.75026 0.25011 +H 2.58750 -1.57897 1.57328 + +13 +-1254.21 +C 1.01647 -0.02904 -0.07619 +C 2.48802 0.14093 0.04901 +O 3.24461 -0.48510 -0.99724 +C 3.27084 0.94767 -0.95434 +C 4.59581 1.52775 -0.61096 +H 0.49981 0.66305 0.59544 +H 0.72909 -1.04877 0.19786 +H 0.66547 0.16207 -1.09632 +H 2.84820 0.03980 1.06343 +H 2.75351 1.48905 -1.73449 +H 5.10755 0.95317 0.16799 +H 4.47425 2.55453 -0.25230 +H 5.23888 1.54955 -1.49618 + +13 +-1254.7 +C 0.94320 0.02031 -0.13370 +C 2.42598 -0.01505 0.04212 +O 2.84364 -0.07007 1.41107 +C 3.28361 -0.75552 -0.94551 +C 3.31531 0.74925 -0.89836 +H 0.65513 0.05888 -1.18998 +H 0.52319 0.90124 0.36332 +H 0.48705 -0.87188 0.30841 +H 3.81052 -0.03394 1.50457 +H 2.80290 -1.22570 -1.79601 +H 4.14438 -1.29894 -0.57523 +H 4.19964 1.23044 -0.49865 +H 2.85558 1.29171 -1.71675 + +13 +-1249.45 +C 1.03669 0.13400 0.09161 +C 2.51806 -0.07180 -0.17419 +C 3.26800 1.21915 -0.09450 +C 3.86488 1.70009 1.20013 +O 4.66457 1.07180 0.18735 +H 0.49967 -0.81694 0.01916 +H 0.60115 0.82969 -0.63296 +H 0.87176 0.54618 1.09222 +H 2.65227 -0.50127 -1.17390 +H 2.91628 -0.79987 0.54373 +H 2.97942 1.94029 -0.84745 +H 3.67577 1.14016 2.10722 +H 3.99020 2.76622 1.34362 + +11 +-1100.59 +C 2.15618 -0.91116 -1.16472 +C 2.15548 0.12499 -0.31598 +C 3.25203 1.07476 -0.11303 +C 3.42573 2.20227 -1.09943 +O 3.00864 2.44409 0.24824 +H 1.29263 -1.56399 -1.24458 +H 3.01327 -1.12709 -1.79414 +H 1.26771 0.29271 0.29195 +H 4.15138 0.62904 0.29996 +H 2.68885 2.34255 -1.88054 +H 4.43254 2.49231 -1.37180 + +9 +-945.61 +C 0.98854 0.01860 -0.08366 +C 2.18593 -0.04243 -0.02066 +C 3.61176 -0.11501 0.05780 +C 4.38183 -0.80166 -1.03772 +O 4.27477 0.62548 -0.97728 +H -0.07331 0.07918 -0.14424 +H 4.05481 -0.08520 1.04612 +H 3.83873 -1.31149 -1.82355 +H 5.33953 -1.24165 -0.79148 + +15 +-1400.29 +C 1.05220 -0.09472 0.02404 +C 2.57146 -0.04556 0.05572 +C 3.08701 1.38734 -0.04030 +C 4.60881 1.43943 -0.00826 +O 5.04710 2.78912 -0.08971 +H 0.70497 -1.13037 0.09312 +H 0.66519 0.33193 -0.90682 +H 0.62410 0.46380 0.86253 +H 2.96773 -0.64028 -0.77557 +H 2.92681 -0.50816 0.98390 +H 2.68638 1.99214 0.78278 +H 2.72521 1.85912 -0.96230 +H 5.04506 0.88198 -0.84349 +H 4.99361 1.01611 0.92490 +H 4.72180 3.15202 -0.93124 + +17 +-1600.27 +C 0.97144 -0.07826 0.04072 +C 2.48944 0.01608 0.10071 +C 3.01884 1.45909 0.04347 +C 2.56995 2.29259 1.24456 +C 4.54730 1.44880 -0.03616 +H 0.66307 -1.12730 -0.02007 +H 0.57929 0.44100 -0.83966 +H 0.50592 0.35014 0.93329 +H 2.89928 -0.55008 -0.74489 +H 2.84326 -0.47991 1.01271 +H 2.63852 1.93811 -0.86759 +H 2.87207 1.82491 2.18782 +H 1.48310 2.41821 1.25841 +H 3.01116 3.29482 1.20839 +H 4.98897 0.98427 0.85229 +H 4.94038 2.46809 -0.11654 +H 4.88786 0.89125 -0.91532 + +11 +-1123.32 +C 1.78757 -0.73913 -0.78646 +C 2.65767 -0.21471 0.08634 +C 3.18314 1.18755 0.01932 +C 4.69700 1.23128 -0.05021 +O 5.45172 0.33253 0.31078 +H 1.45549 -1.76837 -0.68390 +H 1.39002 -0.16706 -1.61881 +H 3.02880 -0.83770 0.89993 +H 2.87098 1.75278 0.90371 +H 2.80064 1.70603 -0.86628 +H 5.11281 2.19328 -0.39732 + +13 +-1258.46 +C 0.91285 0.01264 0.05647 +C 2.40115 0.01337 0.19237 +C 3.18430 1.04349 -0.16358 +C 4.67146 1.05983 -0.02849 +O 5.23442 1.21868 -1.32027 +H 0.59888 -0.80897 -0.59511 +H 0.53494 0.94837 -0.36790 +H 0.44921 -0.12935 1.03755 +H 2.84506 -0.88832 0.60947 +H 2.73931 1.94647 -0.57575 +H 5.06372 0.13836 0.41338 +H 4.98618 1.90210 0.59420 +H 4.84820 0.52287 -1.87925 + +11 +-1132.01 +C 0.96124 -0.00483 -0.02698 +C 2.45010 0.05322 -0.15221 +C 3.17515 1.12840 0.18205 +C 4.64529 1.12122 0.03404 +O 5.31986 2.09776 0.33605 +H 0.67587 -0.81873 0.64636 +H 0.51250 -0.19464 -1.00670 +H 0.54246 0.92678 0.36613 +H 2.93037 -0.84336 -0.53817 +H 2.73961 2.04194 0.56999 +H 5.09338 0.19460 -0.36008 + +13 +-1258.28 +C 0.95821 0.01101 0.04601 +C 2.45983 -0.04212 0.02686 +C 3.12788 -1.20377 0.13798 +C 3.16594 1.27323 -0.14480 +O 2.91371 2.08969 0.98800 +H 0.60543 0.60905 0.89227 +H 0.51314 -0.98566 0.13560 +H 0.58254 0.46016 -0.87912 +H 2.60633 -2.14938 0.25316 +H 4.21286 -1.24193 0.11494 +H 2.80571 1.79196 -1.03886 +H 4.24973 1.15145 -0.24347 +H 3.10180 1.54305 1.76991 + +11 +-1131.64 +C 0.99194 0.03647 0.02454 +C 2.48455 -0.04342 0.00811 +C 3.18475 -1.17637 0.17240 +C 3.22964 1.22422 -0.20547 +O 2.66712 2.30038 -0.36354 +H 0.65217 0.69891 0.82708 +H 0.53481 -0.94513 0.18776 +H 0.61803 0.42290 -0.92885 +H 2.67938 -2.12516 0.33124 +H 4.26943 -1.20024 0.15505 +H 4.32974 1.14179 -0.21391 + +15 +-1401.12 +C 0.99807 -0.02656 0.01245 +C 2.52450 0.01250 -0.02284 +C 3.04955 -0.75933 -1.23555 +C 3.02132 1.46103 -0.02624 +O 4.44171 1.50926 0.04076 +H 0.61684 0.48969 0.89970 +H 0.63578 -1.05941 0.04585 +H 0.56752 0.45522 -0.87167 +H 2.90858 -0.48828 0.87567 +H 2.71978 -0.29759 -2.17197 +H 2.68819 -1.79327 -1.22262 +H 4.14355 -0.79168 -1.23957 +H 2.62458 2.01408 0.83144 +H 2.70954 1.98302 -0.93637 +H 4.71117 1.05297 0.85636 + +15 +-1406.47 +C 0.98595 -0.00197 -0.00604 +C 2.51359 -0.03477 0.00605 +C 3.02646 -0.71467 1.27381 +C 3.05366 -0.73921 -1.23785 +O 2.99712 1.30924 0.01317 +H 0.61307 0.52115 -0.89392 +H 0.60134 0.54733 0.86076 +H 0.56089 -1.01076 0.00489 +H 2.68144 -0.18338 2.16821 +H 4.12178 -0.69922 1.30892 +H 2.69209 -1.75514 1.33784 +H 2.71987 -0.23219 -2.15026 +H 2.72765 -1.78326 -1.28348 +H 4.14916 -0.71547 -1.25408 +H 2.67435 1.74851 -0.79221 + +13 +-1270.06 +C 0.97227 -0.00851 -0.03979 +C 2.49437 0.00282 0.00152 +C 3.08914 -0.75236 -1.17886 +C 2.98260 1.43351 -0.02403 +O 3.64165 1.93665 0.88109 +H 0.55658 0.54861 0.80703 +H 0.58865 -1.03267 0.00636 +H 0.59306 0.45761 -0.95619 +H 2.83550 -0.45737 0.93667 +H 2.78025 -0.31135 -2.13312 +H 2.77460 -1.80062 -1.16938 +H 4.18373 -0.72555 -1.14485 +H 2.71167 2.02148 -0.91857 + +11 +-1104.19 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.07816 0.00000 0.00000 +O 5.56764 1.33502 -0.02459 +H 0.60597 1.02087 0.01168 +H 0.60591 -0.52053 0.87825 +H 0.60592 -0.50029 -0.88993 +H 5.47698 -0.52468 -0.87342 +H 5.47628 -0.48739 0.89451 +H 5.07594 1.79587 -0.72565 + +9 +-972.49 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.07620 0.01159 -0.00000 +O 5.69740 1.06446 -0.00000 +H 0.60593 1.02086 0.01168 +H 0.60591 -0.52054 0.87824 +H 0.60591 -0.50030 -0.88993 +H 5.56159 -0.97685 -0.00000 + +11 +-1194.16 +C 0.00046 1.26889 0.00886 +C 1.16477 0.32312 0.00411 +C 0.72097 -0.94387 -0.00261 +C -0.72120 -0.94250 -0.00284 +C -1.16444 0.32256 0.00371 +H 0.00010 1.90233 -0.88330 +H -0.00019 1.89295 0.90761 +H 2.20050 0.62609 0.00586 +H 1.32793 -1.83566 -0.00717 +H -1.32889 -1.83408 -0.00762 +H -2.19997 0.62598 0.00514 + +16 +-1602.28 +C 0.94943 0.00584 0.02273 +C 2.47031 0.00982 0.02271 +C 3.02739 1.43282 0.00000 +C 4.47139 1.43282 0.00000 +C 5.66155 1.43282 0.00000 +C 7.10555 1.43282 0.00000 +H 0.57283 -1.02228 0.03911 +H 0.55539 0.49724 -0.87276 +H 0.55534 0.52554 0.90208 +H 2.83082 -0.54978 -0.84891 +H 2.83077 -0.52167 0.91176 +H 2.65572 1.98576 0.87083 +H 2.65572 1.95769 -0.88803 +H 7.49964 2.45365 -0.01168 +H 7.49957 0.91224 -0.87824 +H 7.49957 0.93247 0.88992 + +18 +-1751.2 +C 1.17928 -0.67110 -0.06044 +C 2.69582 -0.56545 -0.07517 +C 3.15499 0.88588 -0.20781 +C 4.68210 0.98609 -0.21064 +C 5.13694 2.40960 -0.35752 +C 5.86935 3.06154 0.55419 +H 0.87226 -1.71842 0.03004 +H 0.74789 -0.26956 -0.98360 +H 0.75529 -0.11921 0.78533 +H 3.08869 -1.15828 -0.90910 +H 3.09426 -1.00036 0.84856 +H 2.74714 1.47788 0.62115 +H 2.75292 1.31386 -1.13500 +H 5.09122 0.40358 -1.04548 +H 5.08214 0.54512 0.71109 +H 4.85339 2.92538 -1.27282 +H 6.18168 2.58903 1.48037 +H 6.17331 4.09055 0.38928 + +16 +-1595.95 +C 0.98691 -0.09009 0.00872 +C 2.50639 -0.03746 0.01502 +C 3.01766 1.40310 -0.00066 +C 4.54553 1.45144 0.00097 +C 5.03229 2.83848 0.00110 +C 5.43378 3.97130 0.00204 +H 0.64364 -1.12927 0.02363 +H 0.58155 0.38868 -0.88838 +H 0.57296 0.41700 0.88611 +H 2.88841 -0.57814 -0.85871 +H 2.88002 -0.55515 0.90617 +H 2.62800 1.94100 0.87325 +H 2.63117 1.92167 -0.88757 +H 4.93458 0.92773 -0.88009 +H 4.93330 0.92863 0.88310 +H 5.78926 4.97535 0.00307 + +13 +-1317.08 +C -1.35832 0.09623 -0.39012 +C -0.46797 -0.68236 0.65235 +N -0.54969 0.62622 1.45218 +C -0.29806 1.18029 0.04215 +C 1.03927 0.62282 -0.27207 +C 0.92363 -0.64377 0.14300 +H -1.32390 -0.24718 -1.42866 +H -2.40064 0.28432 -0.10634 +H -0.83608 -1.58778 1.13305 +H -1.47693 0.83127 1.81981 +H -0.48687 2.24035 -0.12137 +H 1.88807 1.12369 -0.70394 +H 1.65446 -1.43313 0.13398 + +12 +-1230.14 +C 0.40048 1.48959 0.50150 +C 0.92208 0.37010 -0.34331 +N 0.95425 -0.99757 0.19365 +C -0.37475 -1.31470 0.34214 +N -1.27151 -0.41838 0.04209 +C -0.55267 0.76227 -0.40395 +H 0.67931 2.50029 0.22915 +H 0.30151 1.33579 1.56940 +H 1.54248 0.56750 -1.20631 +H 1.54412 -1.71512 -0.21116 +H -0.59504 -2.34349 0.66438 +H -0.97710 1.32613 -1.22313 + +12 +-1213.24 +C 0.39834 1.56216 0.46835 +C 0.89049 0.35586 -0.27741 +N 0.94040 -0.96112 0.37467 +N -0.36538 -1.39077 0.50196 +C -1.20365 -0.46181 0.16390 +C -0.55801 0.74831 -0.35696 +H 0.68706 2.53779 0.09736 +H 0.33176 1.50104 1.54875 +H 1.52137 0.50329 -1.14546 +H 1.49607 -1.65576 -0.12858 +H -2.29767 -0.55721 0.21388 +H -0.92344 1.14828 -1.29219 + +15 +-1468. +C -0.02055 0.84947 -0.06213 +C -0.73298 -0.46567 -0.12387 +C 0.77658 -0.43544 -0.04526 +C 1.55245 -0.88410 1.18653 +C 1.16278 -2.08081 2.02185 +N 2.29091 -2.14873 1.10940 +H 0.01457 1.45339 -0.96204 +H -0.09365 1.42242 0.85489 +H -1.17979 -0.76380 -1.06561 +H -1.29059 -0.78100 0.74971 +H 1.29101 -0.66103 -0.98179 +H 2.08276 -0.08727 1.70336 +H 0.28839 -2.65157 1.73552 +H 1.38668 -2.06761 3.08050 +H 3.17717 -2.07396 1.61029 + +15 +-1462.74 +C 0.23307 0.77720 -0.20925 +C -0.85878 -0.24018 -0.06693 +C 0.58209 -0.66396 0.05804 +N 1.10118 -1.01310 1.38978 +C 0.97140 -2.44747 1.62801 +C 2.30610 -1.83099 1.30844 +H 0.43843 1.17222 -1.19679 +H 0.36637 1.49351 0.59327 +H -1.39712 -0.53922 -0.95789 +H -1.46402 -0.21178 0.83166 +H 0.98740 -1.21105 -0.79224 +H 0.48377 -3.05722 0.87742 +H 0.77331 -2.73284 2.65371 +H 3.01314 -1.70268 2.11889 +H 2.75214 -2.02156 0.34104 + +15 +-1482.8 +C 0.94342 0.00081 0.98539 +C 0.29874 0.98639 -0.03264 +C -1.20870 0.77546 0.07448 +C -1.22172 -0.75017 0.08550 +C 0.28178 -0.98827 -0.01807 +N 0.79136 -0.01289 -1.07329 +H 2.03945 -0.00829 1.02075 +H 0.55242 0.01169 2.00670 +H 0.69736 1.99893 -0.10103 +H -1.62259 1.19861 0.99473 +H -1.74879 1.18641 -0.78416 +H -1.76879 -1.16408 -0.76722 +H -1.64285 -1.15276 1.01165 +H 0.66302 -2.00840 -0.07173 +H 0.25947 -0.01472 -1.94334 + +15 +-1485.76 +C 0.80330 1.35009 -0.63979 +C -0.32661 0.97160 0.27822 +C -1.38076 0.00482 -0.16797 +C -0.73914 -1.37456 0.03595 +N 0.71728 -1.17346 -0.08299 +C 0.96956 0.21725 0.32498 +H 0.72329 1.11588 -1.69488 +H 1.33674 2.27039 -0.43377 +H -0.59556 1.60133 1.11200 +H -2.29736 0.10442 0.42147 +H -1.62453 0.16928 -1.22372 +H -0.96729 -1.73599 1.04610 +H -1.10715 -2.11083 -0.68398 +H 1.20546 -1.84342 0.51013 +H 1.62311 0.36771 1.17796 + +18 +-1750.7 +C 0.94306 -0.00848 0.04899 +C 2.45777 0.00924 0.01017 +C 3.16101 1.04966 0.91764 +C 4.23536 -0.02307 1.22673 +C 5.49388 0.02687 0.37355 +C 3.18482 -1.08912 0.82566 +H 0.55466 -0.86915 -0.50538 +H 0.53594 0.89804 -0.40928 +H 0.56440 -0.06849 1.07483 +H 2.81398 0.05861 -1.02692 +H 2.58028 1.34553 1.79972 +H 3.51154 1.95384 0.41225 +H 4.50657 -0.06525 2.28903 +H 5.26462 0.06424 -0.69608 +H 6.11375 -0.85702 0.55501 +H 6.08935 0.91113 0.62220 +H 3.55487 -1.93876 0.24513 +H 2.61204 -1.47236 1.67875 + +15 +-1484.87 +C 0.72471 1.33987 -0.56270 +C -0.45799 0.97030 0.28414 +C -1.47967 -0.00348 -0.20899 +C -0.82579 -1.34986 0.05288 +C 0.67164 -1.06577 -0.02242 +N 0.85414 0.31358 0.46996 +H 0.75520 1.03730 -1.60130 +H 1.22343 2.27825 -0.35187 +H -0.78351 1.61969 1.08481 +H -2.43092 0.08965 0.32426 +H -1.66798 0.14323 -1.27848 +H -1.08371 -1.69181 1.06284 +H -1.14805 -2.11593 -0.65761 +H 1.22692 -1.76727 0.60888 +H 1.04562 -1.18226 -1.04726 + +15 +-1488.47 +C 0.77448 1.35954 -0.09493 +C -0.72214 1.17839 0.18856 +C -0.99364 -0.24584 -0.19655 +N -0.74583 -1.34458 0.72283 +C 0.31246 -0.98313 -0.20598 +C 1.39581 -0.01686 0.17299 +H 0.91247 1.61797 -1.15235 +H 1.22624 2.15222 0.50787 +H -1.32131 1.88115 -0.39845 +H -0.93954 1.34318 1.25007 +H -1.68844 -0.39365 -1.01045 +H -0.54973 -1.00941 1.66712 +H 0.53599 -1.64902 -1.02675 +H 1.66117 -0.12463 1.23094 +H 2.30048 -0.16304 -0.42514 + +13 +-1343.76 +C 0.35129 1.44971 0.35192 +C -0.76270 0.79071 -0.41052 +C -1.36068 -0.43712 0.09606 +C -0.46195 -1.42153 0.20712 +C 0.87603 -0.90543 -0.23303 +N 0.66668 0.49316 -0.70692 +H 0.57116 2.48654 0.12671 +H 0.54441 1.16249 1.37863 +H -1.29010 1.34075 -1.17953 +H -2.40954 -0.52446 0.34330 +H -0.65209 -2.42365 0.55600 +H 1.60589 -0.94221 0.58281 +H 1.25298 -1.50926 -1.06471 + +13 +-1348.1 +C 0.99312 -0.96498 -0.03222 +C -0.44408 -1.40565 -0.18432 +C -1.25726 -0.34329 -0.04730 +C -0.54940 0.91545 0.22019 +N 0.36807 1.45301 -0.77038 +C 0.92012 0.52985 0.21643 +H 1.45468 -1.47277 0.82020 +H 1.56825 -1.18358 -0.93688 +H -0.75680 -2.42004 -0.38045 +H -2.33678 -0.38940 -0.11702 +H -0.91211 1.56902 1.00303 +H 0.22882 0.99173 -1.67082 +H 1.58115 0.92163 0.97446 + +15 +-1496.52 +C 0.42276 1.32661 0.26289 +C -1.05769 1.05756 -0.05349 +C -1.40027 -0.40418 -0.00457 +C -0.43669 -1.33625 0.04594 +C 1.02686 -1.00132 0.02471 +N 1.30923 0.37046 -0.40649 +H 0.67727 2.34132 -0.06274 +H 0.58970 1.29138 1.34706 +H -1.30232 1.43719 -1.05259 +H -1.68087 1.60077 0.66576 +H -2.44737 -0.69005 -0.01461 +H -0.70381 -2.38785 0.09698 +H 1.44407 -1.17580 1.02352 +H 1.53607 -1.68454 -0.66325 +H 2.27817 0.59178 -0.18691 + +11 +-1257.13 +C -1.39768 -0.07640 -0.01785 +C -0.75906 1.15898 0.00491 +C 0.62651 1.18024 0.04359 +N 1.39439 0.06943 0.06051 +C 0.74615 -1.11578 0.03768 +C -0.63316 -1.23766 -0.00124 +H -2.48242 -0.13262 -0.04830 +H -1.32553 2.08315 -0.00715 +H 1.17116 2.11957 0.06254 +H 1.38573 -1.99324 0.05196 +H -1.10131 -2.21638 -0.01822 + +17 +-1639.58 +C 0.73580 1.27405 -0.20099 +C -0.72923 1.23853 0.22344 +C -1.40933 -0.04680 -0.24529 +N -0.70068 -1.24036 0.22329 +C 0.68619 -1.24503 -0.24803 +C 1.44942 -0.00675 0.22043 +H 0.79704 1.38337 -1.29095 +H 1.23458 2.14478 0.23827 +H -1.25460 2.10804 -0.18718 +H -0.79391 1.31184 1.31642 +H -2.43679 -0.07399 0.13450 +H -1.47986 -0.06283 -1.33965 +H -0.70196 -1.24450 1.24350 +H 1.18446 -2.14444 0.12977 +H 0.70568 -1.31270 -1.34244 +H 1.54868 -0.02715 1.31295 +H 2.46495 -0.01845 -0.19298 + +12 +-1242.67 +C 1.41740 -0.20514 0.06088 +C 0.41407 -1.32653 -0.00113 +C -0.89644 -1.06736 -0.03664 +N -1.32385 0.22547 -0.01833 +C -0.42824 1.25404 0.03057 +N 0.85404 1.16292 0.06910 +H 2.02431 -0.32795 0.96479 +H 2.09106 -0.28994 -0.79904 +H 0.78258 -2.34559 -0.01558 +H -1.66055 -1.83515 -0.08072 +H -2.31859 0.40777 -0.04732 +H -0.91312 2.24416 0.03446 + +10 +-1105.67 +C -0.63560 -1.24369 -0.02204 +C -1.39411 -0.08264 -0.02496 +C -0.73031 1.12613 0.05943 +N 0.61283 1.21349 0.14345 +N 1.35740 0.07383 0.14632 +C 0.73781 -1.12147 0.06508 +H -1.10226 -2.21989 -0.08602 +H -2.47518 -0.11816 -0.09130 +H -1.25921 2.07184 0.06240 +H 1.39171 -1.98564 0.07263 + +12 +-1217.23 +C 0.31532 -1.42027 0.09728 +C -1.10218 -0.95350 -0.09114 +C -1.24312 0.52287 0.06211 +N -0.27505 1.37939 0.06804 +N 1.03868 0.94519 -0.08112 +C 1.30775 -0.31904 -0.06617 +H 0.55636 -2.21508 -0.61696 +H 0.45839 -1.84339 1.09792 +H -1.76680 -1.44287 0.62870 +H -1.47108 -1.21515 -1.08878 +H -2.27176 0.91340 0.13957 +H 2.36601 -0.61848 -0.14352 + +18 +-1750.53 +C 3.06159 -1.16739 -0.49671 +C 2.47283 0.06225 0.17542 +C 3.44084 1.20656 0.16825 +C 3.53332 2.12224 -1.02704 +C 2.92877 2.62361 0.25923 +C 3.65268 3.63021 1.08655 +H 2.34657 -1.99547 -0.47149 +H 3.97791 -1.49038 0.00863 +H 3.31128 -0.96122 -1.54279 +H 2.21732 -0.17963 1.21320 +H 1.53926 0.33642 -0.32983 +H 4.35954 0.96491 0.69288 +H 2.86733 1.95174 -1.86569 +H 4.51630 2.47884 -1.31443 +H 1.85653 2.78546 0.28089 +H 4.73689 3.48021 1.06309 +H 3.32260 3.56759 2.12790 +H 3.44050 4.63960 0.72128 + +15 +-1472. +C 0.92172 -0.01388 0.92588 +C 0.27589 -1.04308 -0.03039 +C 0.75135 -0.03565 -1.10345 +N 0.32743 0.99812 -0.05669 +C -1.13740 0.76838 0.06613 +C -1.20550 -0.75413 0.09364 +H 2.01833 -0.01241 0.97498 +H 0.53157 0.03416 1.94875 +H 0.64488 -2.06618 -0.04990 +H 0.19556 -0.00923 -2.04751 +H 1.82430 -0.03716 -1.33492 +H -1.53266 1.21513 0.98462 +H -1.67790 1.19035 -0.78788 +H -1.77519 -1.15851 -0.74892 +H -1.62165 -1.13391 1.03207 + +10 +-1124.15 +C -0.74511 1.10538 0.03075 +C 0.63829 1.17532 0.03325 +N 1.42020 0.07127 0.03576 +C 0.75355 -1.10574 0.03567 +C -0.62995 -1.17560 0.03317 +N -1.41189 -0.07170 0.03066 +H -1.35778 1.99934 0.02876 +H 1.15772 2.12647 0.03329 +H 1.36611 -1.99968 0.03767 +H -1.14952 -2.12679 0.03313 + +16 +-1503.98 +C 0.72349 1.19873 -0.23654 +C -0.74939 1.20603 0.22891 +N -1.48523 0.00118 -0.18178 +C -0.75008 -1.20836 0.21352 +C 0.72211 -1.19615 -0.25176 +N 1.45784 -0.00195 0.20359 +H 0.77014 1.27144 -1.33050 +H 1.23145 2.08484 0.15952 +H -1.25260 2.08526 -0.18743 +H -0.78691 1.30014 1.32141 +H -2.40733 -0.00057 0.25045 +H -0.78813 -1.31617 1.30478 +H -1.25432 -2.08163 -0.21392 +H 1.22959 -2.08748 0.13334 +H 0.76911 -1.25518 -1.34637 +H 1.46618 -0.00820 1.22321 + +10 +-1129.26 +C -0.75216 1.16263 0.00841 +C 0.62329 1.18247 0.02520 +N 1.38290 0.07209 0.05374 +C 0.71166 -1.09058 0.06513 +N -0.62295 -1.23209 0.05080 +C -1.32943 -0.08667 0.02238 +H -1.34143 2.06832 -0.01451 +H 1.17175 2.11958 0.01615 +H 1.30245 -1.99953 0.08822 +H -2.40873 -0.20704 0.01094 + +14 +-1383.11 +C 0.39112 1.34915 0.32567 +C 1.39470 0.35255 -0.22769 +N 0.96357 -0.97227 0.14654 +C -0.36877 -1.25388 0.19462 +N -1.34866 -0.43418 0.09303 +C -1.00838 0.97534 -0.14794 +H 0.64236 2.36548 0.00450 +H 0.42110 1.33445 1.42255 +H 2.39133 0.54837 0.17989 +H 1.45601 0.42658 -1.31902 +H 1.60484 -1.73569 -0.03374 +H -0.56903 -2.32751 0.35394 +H -1.11621 1.18435 -1.21877 +H -1.73965 1.60177 0.37501 + +12 +-1206.68 +C 0.42556 1.42404 0.31320 +C 1.10793 0.30563 -0.44013 +C 1.04735 -1.09136 0.05001 +C -0.43098 -1.24735 0.08792 +N -1.09196 -0.21674 -0.33229 +N -0.24457 0.76184 -0.80187 +H 0.74750 2.43949 0.11818 +H 0.03676 1.25802 1.31015 +H 1.90038 0.52713 -1.13841 +H 1.47385 -1.21769 1.04748 +H 1.47982 -1.81309 -0.64688 +H -0.89895 -2.16521 0.46832 + +14 +-1363.99 +C 0.42427 1.41813 0.26511 +C 1.37104 0.32923 -0.20713 +N 0.92195 -0.92477 0.38564 +N -0.34483 -1.35817 0.18291 +C -1.25189 -0.44394 0.01235 +C -1.01147 1.04290 -0.05661 +H 0.67818 2.37834 -0.19831 +H 0.53055 1.55240 1.34954 +H 2.39115 0.55112 0.11992 +H 1.37539 0.25503 -1.30058 +H 1.58962 -1.67717 0.20419 +H -2.29149 -0.77727 -0.14099 +H -1.27021 1.36048 -1.07330 +H -1.70747 1.54342 0.62454 + +14 +-1335.73 +C 0.19271 0.92910 -0.23241 +N -0.76542 -0.08509 0.17977 +C 0.63903 -0.48799 0.03671 +C 1.40271 -0.89601 1.28783 +C 1.29727 -2.28156 1.87808 +N 2.49761 -1.86547 1.16879 +H 0.13644 1.26750 -1.25924 +H 0.42145 1.69158 0.49967 +H -1.30842 -0.42852 -0.61440 +H 0.84752 -1.09328 -0.84570 +H 1.57654 -0.09513 2.00441 +H 0.66438 -3.00244 1.37514 +H 1.37012 -2.39055 2.95268 +H 3.24747 -1.63706 1.82328 + +15 +-1481.17 +C 0.93144 -0.00864 0.96176 +C 0.29084 -1.02157 -0.02883 +C 0.75808 -0.02715 -1.13012 +C 0.28935 0.99863 -0.04737 +N -1.16576 0.74587 0.06618 +C -1.18942 -0.72188 0.09410 +H 2.02699 -0.00793 1.00189 +H 0.54683 -0.00128 1.98664 +H 0.65094 -2.04816 -0.04898 +H 0.20999 -0.03850 -2.07785 +H 1.83219 -0.02927 -1.35004 +H 0.63215 2.03088 -0.08830 +H -1.57996 1.11001 0.92388 +H -1.76563 -1.12164 -0.74592 +H -1.60808 -1.10116 1.03208 + +15 +-1484.5 +C 0.80285 1.40618 -0.58979 +C -0.33098 0.91926 0.27241 +C -1.37063 -0.02322 -0.23928 +N -0.75904 -1.35027 -0.02918 +C 0.69382 -1.19273 -0.22909 +C 0.96347 0.18562 0.27884 +H 0.73316 1.27335 -1.66316 +H 1.31460 2.31248 -0.28780 +H -0.62286 1.47556 1.15133 +H -2.31286 0.05947 0.31217 +H -1.57210 0.13778 -1.30431 +H -0.90272 -1.59320 0.95084 +H 1.24455 -1.95426 0.33022 +H 0.94377 -1.28709 -1.29087 +H 1.58491 0.22667 1.16119 + +18 +-1748.56 +C 2.31629 -0.45560 -1.45630 +C 2.47336 0.04252 -0.02916 +C 3.25338 1.34816 -0.00171 +C 2.52962 2.62716 -0.50548 +C 3.25645 3.39278 0.61782 +C 3.34035 2.05410 1.37845 +H 1.77277 -1.40553 -1.47064 +H 3.29245 -0.61252 -1.92751 +H 1.76136 0.26391 -2.06745 +H 3.00282 -0.71530 0.55903 +H 1.48331 0.16991 0.42295 +H 4.24892 1.22985 -0.45543 +H 1.43975 2.60862 -0.38904 +H 2.77299 2.93960 -1.52428 +H 4.23273 3.79319 0.31994 +H 2.68031 4.18264 1.10646 +H 4.26321 1.88597 1.93981 +H 2.48434 1.87166 2.03864 + +14 +-1353.02 +C 0.66567 1.23741 -0.19777 +N -0.78486 1.37990 0.02290 +C -1.39582 0.05968 -0.21784 +C -0.33566 -0.90565 0.21041 +N 0.75345 -1.30160 -0.68222 +C 0.95235 -0.16964 0.22304 +H 0.91661 1.39241 -1.25246 +H 1.21265 1.96303 0.40974 +H -1.16700 2.05969 -0.63091 +H -2.30785 -0.04779 0.37541 +H -1.64144 -0.06870 -1.27770 +H -0.59675 -1.54342 1.04199 +H 1.22528 -2.13369 -0.32440 +H 1.62196 -0.27606 1.06383 + +12 +-1220.23 +C 0.48548 1.46285 0.33426 +C 1.01328 0.29759 -0.43530 +C 0.98394 -1.08505 0.15328 +N -0.46258 -1.38785 0.33015 +C -1.07176 -0.34297 -0.14499 +N -0.38063 0.75069 -0.61150 +H 0.73780 2.46035 0.00316 +H 0.20669 1.34931 1.37355 +H 1.62683 0.42857 -1.31225 +H 1.49698 -1.12055 1.11903 +H 1.43112 -1.81570 -0.52751 +H -2.16695 -0.26282 -0.22920 + +12 +-1220.99 +C 0.26634 -1.40216 0.06294 +N -1.02534 -0.82469 -0.31104 +N -1.34334 0.45670 0.01557 +C -0.33757 1.27474 0.07823 +C 1.09248 0.92257 -0.08082 +C 1.36480 -0.38795 -0.04579 +H 0.47931 -2.24251 -0.60540 +H 0.22904 -1.78630 1.08806 +H -1.79024 -1.46130 -0.08686 +H -0.53492 2.33718 0.29554 +H 1.83342 1.70408 -0.15328 +H 2.38833 -0.74190 -0.09718 + +17 +-1621.35 +C 1.05892 -0.06571 -0.00712 +C 2.54804 -0.02853 -0.05788 +C 3.28052 -0.58996 -1.24923 +C 3.25059 0.90305 -1.01780 +C 4.47905 1.63618 -0.58885 +N 5.26412 1.92281 -1.77875 +H 0.68639 0.71677 0.66103 +H 0.71990 -1.03260 0.37714 +H 0.60873 0.08571 -0.99359 +H 2.98530 -0.18798 0.92163 +H 2.70402 -0.97893 -2.08123 +H 4.20497 -1.12619 -1.06713 +H 2.63596 1.50465 -1.68039 +H 5.07523 1.04882 0.11789 +H 4.19764 2.57275 -0.09730 +H 5.53153 1.04333 -2.21802 +H 6.13183 2.37848 -1.50320 + +17 +-1621.36 +C 1.06476 0.10333 -0.11541 +C 2.55389 0.07328 -0.05006 +C 3.34327 -0.62866 -1.12246 +C 3.45036 0.87280 -0.98282 +C 2.85876 1.71303 -2.08893 +N 4.69124 1.41708 -0.40917 +H 0.67884 0.90306 0.52294 +H 0.65986 -0.84514 0.25086 +H 0.67998 0.25703 -1.12608 +H 2.88318 -0.07064 0.97425 +H 2.81283 -1.03259 -1.97751 +H 4.18837 -1.23674 -0.81976 +H 2.03769 1.21087 -2.60990 +H 3.62302 1.94122 -2.83969 +H 2.48123 2.65815 -1.68669 +H 5.04904 0.82013 0.33371 +H 4.51310 2.32333 0.02217 + +13 +-1361.02 +C 1.03113 0.00641 -0.06443 +C 2.52102 -0.00252 -0.01316 +C 3.30744 -0.70905 -1.08222 +C 3.32409 0.80134 -1.01197 +C 4.51781 1.46916 -0.57473 +N 5.48203 2.00944 -0.22343 +H 0.63505 0.76714 0.61643 +H 0.63732 -0.96736 0.24645 +H 0.65370 0.22091 -1.07017 +H 2.88334 -0.08285 1.00706 +H 2.77196 -1.17055 -1.90429 +H 4.19359 -1.25647 -0.77757 +H 2.77583 1.32518 -1.78796 + +17 +-1615.55 +C 0.96006 -0.01266 0.02583 +C 2.47616 -0.03024 0.03664 +C 3.16654 1.02967 0.93865 +C 4.23328 -0.04372 1.25513 +C 3.14626 -1.09634 0.94515 +N 3.71514 -2.15817 0.12421 +H 0.56919 -0.88180 -0.51328 +H 0.58888 0.88810 -0.47421 +H 0.54746 -0.03051 1.04042 +H 2.86777 0.00363 -0.99115 +H 2.58127 1.33549 1.81371 +H 3.53249 1.92311 0.42643 +H 5.08850 -0.01274 0.56707 +H 4.60992 -0.03994 2.28180 +H 2.56563 -1.42685 1.81206 +H 4.27635 -1.83838 -0.66443 +H 3.01557 -2.78744 -0.26790 + +17 +-1622.21 +C 0.89051 0.03547 -0.24500 +C 2.37238 0.03583 0.03319 +C 2.71122 0.00871 1.50207 +C 3.26885 -0.73566 -0.91036 +C 3.26233 0.76619 -0.95370 +N 4.44803 1.50097 -0.52834 +H 0.67327 0.04639 -1.31892 +H 0.42058 0.91780 0.20132 +H 0.42245 -0.85801 0.18117 +H 3.78449 -0.09956 1.68726 +H 2.21212 -0.83605 1.98905 +H 2.37331 0.93062 1.98584 +H 2.81806 -1.26227 -1.74410 +H 4.14112 -1.23957 -0.51060 +H 2.77176 1.21368 -1.81699 +H 4.96853 1.00341 0.19111 +H 4.18744 2.39810 -0.12126 + +17 +-1619.7 +C 1.03138 0.01529 -0.05721 +C 2.52176 -0.00820 -0.01151 +C 3.34640 -0.75518 -1.03656 +C 2.72971 -1.51469 -2.16090 +C 3.32463 0.75183 -1.03648 +N 4.51719 1.48127 -0.61643 +H 0.64651 0.73518 0.67309 +H 0.62854 -0.97093 0.19568 +H 0.64541 0.30379 -1.04093 +H 2.87656 -0.04326 1.01314 +H 4.24323 -1.25275 -0.68129 +H 1.86901 -1.00026 -2.59681 +H 2.40116 -2.49806 -1.81221 +H 3.46621 -1.66551 -2.95596 +H 2.77887 1.23228 -1.84597 +H 4.99565 1.00483 0.14697 +H 4.26548 2.40147 -0.25753 + +17 +-1637.38 +C 1.02618 -0.01595 -0.02427 +C 2.54234 -0.00752 0.06358 +C 3.08412 1.14487 0.89239 +C 4.48347 0.66915 1.23031 +C 4.34840 -0.84361 1.33655 +N 3.04060 -1.18796 0.77357 +H 0.67416 -0.86876 -0.61464 +H 0.66296 0.89950 -0.50271 +H 0.56397 -0.08073 0.96724 +H 2.97224 0.02454 -0.94586 +H 2.50330 1.28670 1.81230 +H 3.09249 2.09120 0.34316 +H 5.16882 0.92467 0.41285 +H 4.86348 1.12431 2.14946 +H 5.16053 -1.34518 0.80033 +H 4.38479 -1.16513 2.38230 +H 3.11374 -1.98509 0.14370 + +18 +-1750.74 +C 2.48719 -1.33042 -0.66677 +C 1.89607 -0.04316 -0.11177 +C 2.95836 0.95946 0.29696 +C 3.77038 0.57896 1.50898 +C 3.63918 1.76327 -0.79021 +C 2.63864 2.42824 0.11125 +H 1.68810 -2.00269 -0.99444 +H 3.07879 -1.85628 0.08856 +H 3.13736 -1.12893 -1.52394 +H 1.26278 -0.27380 0.75323 +H 1.23601 0.39100 -0.87331 +H 4.43835 1.38875 1.82286 +H 4.39229 -0.29704 1.29986 +H 3.11257 0.34418 2.35230 +H 3.35384 1.59117 -1.82231 +H 4.68490 2.02259 -0.66679 +H 3.00896 3.14068 0.84051 +H 1.68038 2.70667 -0.31385 + +17 +-1621.18 +C 0.93787 -0.03221 0.15206 +C 2.44817 0.04036 -0.02800 +C 2.86324 0.01355 -1.49699 +C 3.15663 1.10389 0.84812 +C 4.14612 -0.01541 1.20367 +N 3.13581 -1.00226 0.77616 +H 0.65290 -0.05712 1.21025 +H 0.52469 -0.92802 -0.32446 +H 0.45315 0.84075 -0.29850 +H 3.95150 0.03614 -1.62234 +H 2.45554 0.88178 -2.02650 +H 2.49002 -0.88789 -1.99566 +H 2.57289 1.46010 1.70549 +H 3.58161 1.96613 0.32713 +H 5.05613 -0.02146 0.59292 +H 4.42833 -0.07751 2.25799 +H 3.50598 -1.79063 0.24762 + +17 +-1621.32 +C 0.98127 -0.05157 0.08970 +C 2.48854 0.06753 -0.00612 +C 3.16698 1.11816 0.89834 +C 4.18949 0.00875 1.21854 +C 5.46449 -0.01839 0.38825 +N 3.18561 -0.98359 0.76903 +H 0.62555 -0.92916 -0.45959 +H 0.50124 0.83023 -0.34695 +H 0.64061 -0.13860 1.12686 +H 2.82538 0.12396 -1.05038 +H 2.57198 1.43034 1.76455 +H 3.55225 2.00771 0.39245 +H 4.42424 -0.06953 2.28656 +H 5.26591 0.03816 -0.68754 +H 6.03143 -0.93598 0.58012 +H 6.10615 0.82906 0.65231 +H 3.55030 -1.75520 0.21337 + +13 +-1387.37 +C 0.96934 -0.01939 -0.00809 +C 2.45025 0.06026 -0.00041 +C 3.29649 1.15173 0.00380 +C 4.62449 0.66478 0.01030 +C 4.55659 -0.70920 0.00992 +N 3.23391 -1.06808 0.00331 +H 0.52199 0.97986 0.00079 +H 0.60838 -0.56007 0.87293 +H 0.61701 -0.54077 -0.90390 +H 2.98903 2.19011 0.00223 +H 5.53218 1.25336 0.01484 +H 5.33373 -1.46216 0.01369 +H 2.88887 -2.01909 0.00143 + +17 +-1612.56 +C 0.99264 -0.05916 0.07454 +C 2.50675 -0.00346 0.03272 +C 3.18101 1.07878 0.90956 +C 4.20040 -0.02878 1.24282 +N 3.13513 -1.01513 0.92997 +C 3.67807 -2.12628 0.15608 +H 0.62190 -0.95267 -0.43950 +H 0.56483 0.81442 -0.42880 +H 0.60873 -0.07475 1.10101 +H 2.88454 0.00357 -1.00001 +H 2.59061 1.41282 1.77106 +H 3.57568 1.95084 0.38213 +H 5.07274 -0.03398 0.57722 +H 4.54764 -0.04398 2.27991 +H 2.86137 -2.75276 -0.21976 +H 4.30191 -2.75752 0.79814 +H 4.28520 -1.81296 -0.70201 + +17 +-1613.95 +C 1.01328 0.01249 -0.06358 +C 2.50384 0.02847 -0.03149 +C 3.34346 -0.73460 -1.04241 +C 2.73761 -1.54493 -2.13603 +N 3.22710 0.71985 -1.09524 +C 4.42758 1.40984 -0.63337 +H 0.61740 0.77406 0.61556 +H 0.64038 -0.96145 0.26752 +H 0.60937 0.21535 -1.06048 +H 2.87975 0.08847 0.98498 +H 4.27664 -1.16720 -0.69533 +H 1.86917 -1.06039 -2.59419 +H 2.42186 -2.51889 -1.75021 +H 3.47587 -1.71741 -2.92559 +H 4.18140 2.45013 -0.39772 +H 5.17783 1.41924 -1.43091 +H 4.88963 0.96587 0.25677 + +17 +-1635.94 +C 0.98882 0.00504 0.00449 +C 2.50716 0.01575 0.04169 +C 3.08516 1.13713 0.89018 +C 4.48049 0.62260 1.17794 +N 4.28575 -0.80569 1.42707 +C 3.11518 -1.24250 0.65745 +H 0.62442 -0.82876 -0.60399 +H 0.60715 0.93479 -0.42964 +H 0.56367 -0.09794 1.00834 +H 2.88508 0.12433 -0.98442 +H 2.52011 1.26238 1.82178 +H 3.09623 2.09495 0.36101 +H 5.13085 0.76711 0.30727 +H 4.93526 1.12063 2.03864 +H 5.11548 -1.33375 1.16072 +H 3.40137 -1.95582 -0.12342 +H 2.41785 -1.74743 1.33386 + +15 +-1492.6 +C 1.04080 0.00775 0.11878 +C 2.37812 0.01585 0.03339 +C 3.24079 1.23698 0.03661 +C 4.39558 0.77133 -0.83543 +N 4.58968 -0.63706 -0.47213 +C 3.24802 -1.17891 -0.20994 +H 0.47885 -0.91863 0.06046 +H 0.48021 0.92769 0.24915 +H 3.58267 1.45268 1.05538 +H 2.74639 2.11977 -0.37805 +H 4.13682 0.85399 -1.89870 +H 5.30326 1.35492 -0.65702 +H 5.02452 -1.14229 -1.24127 +H 2.89232 -1.74892 -1.07518 +H 3.28540 -1.83187 0.66735 + +15 +-1497.07 +C 0.99962 0.03231 0.02851 +C 2.48215 -0.02325 -0.01829 +C 3.26172 -1.10312 -0.08843 +C 4.69288 -0.71058 -0.07870 +N 4.70108 0.76041 -0.18735 +C 3.31395 1.20978 0.04370 +H 0.55863 -0.96854 -0.01999 +H 0.61297 0.61190 -0.81547 +H 0.66412 0.50448 0.95698 +H 2.91995 -2.12771 -0.11927 +H 5.17271 -1.02206 0.85467 +H 5.23382 -1.15846 -0.91832 +H 4.94084 0.99415 -1.14971 +H 3.01983 1.93450 -0.72245 +H 3.23528 1.68367 1.02771 + +17 +-1614.97 +C 0.89985 -0.01896 0.10684 +C 2.41721 -0.00540 -0.03515 +C 2.84765 0.02067 -1.50254 +C 3.13710 1.02902 0.86618 +N 4.12285 -0.01059 1.23357 +C 3.15756 -1.05624 0.83003 +H 0.59223 -0.03897 1.15798 +H 0.46972 -0.89982 -0.38129 +H 0.45776 0.87254 -0.35061 +H 3.93782 0.03400 -1.60989 +H 2.45434 0.90913 -2.00657 +H 2.47430 -0.86273 -2.03152 +H 2.55435 1.38393 1.72526 +H 3.56122 1.90088 0.35923 +H 4.95762 0.00798 0.64692 +H 3.59957 -1.90122 0.29312 +H 2.58195 -1.45247 1.67532 + +17 +-1620.31 +C 0.97228 -0.00787 0.05126 +C 2.48736 0.00666 0.01053 +C 3.19517 1.05245 0.91182 +C 4.21540 -0.03119 1.31544 +N 5.36030 0.01912 0.40389 +C 3.21399 -1.09618 0.82595 +H 0.58175 -0.86849 -0.50013 +H 0.56759 0.89853 -0.40878 +H 0.59644 -0.06386 1.07740 +H 2.84157 0.05164 -1.02976 +H 2.58369 1.39254 1.75693 +H 3.58059 1.93802 0.39690 +H 4.48340 -0.06679 2.37450 +H 5.12532 0.07297 -0.58641 +H 5.99002 -0.77681 0.49866 +H 3.61430 -1.93073 0.24170 +H 2.60933 -1.51342 1.64069 + +18 +-1749.36 +C 1.13230 -0.22623 -0.51318 +C 2.59571 0.05654 -0.80929 +C 3.38799 0.31432 0.47112 +C 4.82755 0.60800 0.16886 +C 5.89241 0.28372 1.18403 +C 5.79923 -0.51433 -0.08730 +H 0.58589 -0.41468 -1.44337 +H 0.66170 0.62503 -0.00957 +H 1.02406 -1.10754 0.12810 +H 2.66976 0.92334 -1.47629 +H 3.02557 -0.79527 -1.34907 +H 3.30295 -0.55257 1.13788 +H 2.96134 1.17125 1.00572 +H 4.94728 1.52229 -0.40339 +H 5.60220 -0.20198 2.10871 +H 6.72076 0.97549 1.28936 +H 6.56241 -0.36027 -0.84165 +H 5.44340 -1.53602 -0.02013 + +13 +-1386.11 +C 0.94210 0.02576 -0.00810 +C 2.42598 0.00450 -0.00062 +C 3.27557 1.09390 0.00376 +N 4.56731 0.63736 0.01010 +C 4.56479 -0.73144 0.00975 +C 3.25441 -1.15248 0.00313 +H 0.55800 1.05088 0.00152 +H 0.54852 -0.49274 0.87218 +H 0.55803 -0.47277 -0.90396 +H 3.06909 2.15600 0.00292 +H 5.39353 1.22119 0.01433 +H 5.49241 -1.28786 0.01421 +H 2.92526 -2.18390 0.00120 + +12 +-1255.94 +C 0.98020 0.06417 -0.00479 +C 2.45978 -0.02909 -0.00600 +N 3.21530 1.07585 -0.01132 +N 4.47444 0.61063 -0.01103 +C 4.54964 -0.75049 -0.00600 +C 3.25204 -1.20052 -0.00268 +H 0.64126 1.10526 0.00920 +H 0.56804 -0.43791 0.87617 +H 0.56848 -0.41433 -0.89898 +H 5.23437 1.28213 -0.01452 +H 5.49928 -1.26539 -0.00528 +H 2.91800 -2.22840 0.00154 + +14 +-1363.69 +C 1.05260 0.07183 0.01524 +C 2.57380 -0.04171 -0.00705 +C 3.05648 -1.24742 -0.79821 +C 3.42105 -0.57625 -2.08070 +N 3.45574 0.71463 -2.04391 +N 3.17602 1.05723 -0.76253 +H 0.73821 0.98254 0.53665 +H 0.61333 -0.78380 0.53904 +H 0.62884 0.09872 -0.99491 +H 2.95275 -0.06452 1.01980 +H 2.29449 -2.01235 -0.96796 +H 3.95919 -1.70118 -0.37766 +H 3.65704 -1.16606 -2.97725 +H 2.66003 1.93608 -0.69725 + +14 +-1347.89 +C 1.25716 0.26559 0.02251 +C 2.68657 -0.14849 0.00305 +C 3.25528 -0.93758 -1.13287 +N 3.69070 0.44850 -0.88832 +C 3.30323 1.39479 -1.79955 +N 3.95466 2.47496 -2.06651 +H 1.15865 1.27549 0.43298 +H 0.68445 -0.41401 0.66204 +H 0.79538 0.24694 -0.96951 +H 3.07847 -0.31701 0.99915 +H 2.67729 -1.09249 -2.03325 +H 4.03333 -1.65942 -0.92571 +H 2.36548 1.18210 -2.33970 +H 4.78907 2.47453 -1.46810 + +14 +-1324.33 +C 1.19397 -0.36746 0.18132 +C 2.67467 -0.22778 0.28756 +C 3.58840 -0.99411 -0.62023 +N 3.50343 0.46855 -0.70514 +N 2.75719 0.74951 -1.78951 +C 3.12254 1.85706 -2.34085 +H 0.70594 0.59006 0.38962 +H 0.83884 -1.09227 0.92136 +H 0.86469 -0.71796 -0.80246 +H 2.98693 -0.07459 1.31377 +H 3.16925 -1.57822 -1.43088 +H 4.51123 -1.38025 -0.20740 +H 2.59917 2.21457 -3.24031 +H 3.94691 2.48973 -1.96250 + +17 +-1614.89 +C 0.93936 0.01303 0.01381 +C 2.45356 0.00438 0.01361 +C 3.15830 1.00397 0.95497 +N 4.15967 -0.04590 1.26099 +C 3.15108 -1.07413 0.88270 +C 3.76170 -2.25667 0.15542 +H 0.55076 -0.84174 -0.54813 +H 0.56021 0.92553 -0.45606 +H 0.53349 -0.03776 1.02980 +H 2.84733 0.05506 -1.01170 +H 2.57488 1.31063 1.83134 +H 3.56515 1.89861 0.47525 +H 4.96660 -0.01697 0.63647 +H 2.55302 -1.40280 1.74392 +H 4.38051 -1.94386 -0.69220 +H 2.97446 -2.91201 -0.23024 +H 4.38571 -2.84872 0.83215 + +16 +-1489.58 +C 1.04282 0.00929 -0.06558 +C 2.53279 -0.02221 -0.02286 +C 3.35820 -0.76002 -1.04587 +N 2.72785 -1.50852 -2.13284 +C 3.33084 0.75189 -1.03680 +N 4.50308 1.51053 -0.59813 +H 0.66509 0.76503 0.63121 +H 0.63439 -0.96152 0.23508 +H 0.65461 0.25180 -1.06092 +H 2.88781 -0.06263 1.00149 +H 4.26973 -1.22866 -0.67886 +H 1.94804 -0.99913 -2.54285 +H 2.34966 -2.39005 -1.79089 +H 2.78750 1.22978 -1.84956 +H 5.01565 1.02042 0.13345 +H 4.22348 2.40652 -0.20063 + +17 +-1620.54 +C 0.83447 0.29413 -0.33532 +C 2.26731 0.08543 0.08674 +C 2.51732 0.17253 1.57578 +N 2.11876 -1.07574 2.20885 +C 3.11577 -0.86796 -0.73245 +C 3.34467 0.61085 -0.84353 +H 0.72207 0.27039 -1.42457 +H 0.47086 1.26464 0.01634 +H 0.18900 -0.48767 0.07989 +H 1.95978 1.01098 2.00819 +H 3.57926 0.34776 1.78482 +H 1.12092 -1.21989 2.07406 +H 2.26288 -1.00025 3.21345 +H 2.65649 -1.38067 -1.57017 +H 3.85921 -1.46456 -0.21404 +H 4.25821 1.01111 -0.41796 +H 3.04691 1.10028 -1.76471 + +17 +-1608.8 +C 0.94394 -0.02131 0.05919 +C 2.45694 -0.00105 -0.01212 +C 3.18571 1.02999 0.87646 +N 4.14538 -0.01679 1.29062 +C 5.34515 0.02282 0.45378 +C 3.21314 -1.06291 0.81629 +H 0.54591 -0.88911 -0.47616 +H 0.52596 0.87903 -0.40206 +H 0.58705 -0.06854 1.09313 +H 2.79570 0.03406 -1.05727 +H 2.58690 1.40621 1.71526 +H 3.60171 1.89567 0.34940 +H 5.97394 -0.84882 0.66626 +H 5.93710 0.91297 0.69390 +H 5.13900 0.03531 -0.62305 +H 3.65137 -1.88565 0.24067 +H 2.62502 -1.50226 1.63165 + +12 +-1242.71 +C 1.08824 0.05108 0.15793 +C 2.41098 0.03172 -0.01860 +C 3.29152 -1.20562 -0.08201 +N 4.67742 -0.68776 -0.38670 +C 4.50981 0.60302 -0.42939 +N 3.26214 1.07287 -0.20736 +H 0.53310 0.98207 0.17990 +H 0.52930 -0.87062 0.28397 +H 2.97830 -1.88186 -0.88339 +H 3.31271 -1.73164 0.87766 +H 5.29842 1.34209 -0.63545 +H 2.95869 2.02938 -0.29521 + +18 +-1750.35 +C 1.17015 0.20340 0.14993 +C 2.66078 -0.03060 -0.09065 +C 2.87616 -0.78633 -1.40102 +C 3.40018 1.28291 -0.11534 +C 3.84199 1.92916 1.17309 +C 4.86359 1.33664 0.24339 +H 1.00599 0.72406 1.10013 +H 0.62585 -0.74634 0.18721 +H 0.72925 0.81839 -0.64330 +H 3.04250 -0.65401 0.72721 +H 2.50616 -0.21237 -2.25848 +H 2.35698 -1.75057 -1.38656 +H 3.94172 -0.97913 -1.56863 +H 3.05763 1.93873 -0.90999 +H 3.64830 1.41507 2.10762 +H 3.78455 3.00968 1.24325 +H 5.49723 2.01603 -0.31544 +H 5.35896 0.42245 0.55092 + +16 +-1487.92 +C 0.83277 0.29362 -0.36606 +C 2.24711 0.04133 0.08934 +C 2.47964 0.15514 1.58281 +N 2.11063 -1.09314 2.23980 +C 3.08307 -0.94444 -0.70273 +N 3.31479 0.48883 -0.82498 +H 0.73476 0.23801 -1.45591 +H 0.50236 1.28977 -0.05226 +H 0.15114 -0.44620 0.06646 +H 1.89593 0.98483 1.99818 +H 3.53407 0.36320 1.80078 +H 1.11329 -1.25688 2.11562 +H 2.25594 -0.99523 3.24315 +H 2.63888 -1.43190 -1.56151 +H 3.83878 -1.52302 -0.18595 +H 4.15812 0.75475 -0.31468 + +14 +-1381.68 +C 1.04900 0.06495 0.02348 +C 2.56981 -0.01707 -0.01878 +C 3.07250 -1.21929 -0.84700 +N 3.42771 -0.68352 -2.19729 +C 3.43437 0.60030 -2.01614 +N 3.11582 1.08637 -0.78742 +H 0.72701 0.97179 0.54470 +H 0.63117 -0.79847 0.55025 +H 0.61645 0.09205 -0.98231 +H 2.97694 -0.03581 0.99722 +H 2.32137 -2.01081 -0.93601 +H 3.97660 -1.64744 -0.39876 +H 3.64811 1.34553 -2.79857 +H 2.65546 1.98650 -0.73531 + +12 +-1266.02 +C 0.96135 -0.01335 -0.00767 +C 2.43753 0.04441 -0.00093 +C 3.32371 1.09940 0.00250 +N 4.61909 0.65108 0.00875 +C 4.53261 -0.65860 0.00921 +N 3.23202 -1.07461 0.00327 +H 0.52907 0.99227 0.00196 +H 0.59215 -0.54896 0.87270 +H 0.59982 -0.52889 -0.90306 +H 3.09826 2.15844 0.00069 +H 5.36503 -1.34931 0.01363 +H 2.91904 -2.03557 0.00230 + +10 +-1082.2 +C 0.91033 0.00051 0.00140 +C 2.24140 -0.00005 -0.00022 +C 3.16348 1.12516 -0.00209 +N 4.40115 0.72620 -0.00333 +N 4.40075 -0.72729 -0.00236 +C 3.16311 -1.12569 -0.00059 +H 0.34850 0.92877 0.00146 +H 0.34800 -0.92753 0.00270 +H 2.81204 2.16481 -0.00235 +H 2.81094 -2.16510 0.00053 + +12 +-1222.72 +C 1.02231 0.02499 -0.17257 +C 2.33708 -0.05738 0.03709 +C 3.24615 -1.23060 0.14984 +N 4.48481 -0.59876 0.62651 +N 4.46387 0.76453 0.51775 +C 3.23836 1.08701 0.23908 +H 0.42165 -0.87000 -0.30061 +H 0.51250 0.98209 -0.21452 +H 3.40623 -1.69076 -0.82993 +H 2.88887 -1.97435 0.86639 +H 5.32202 -1.00544 0.21001 +H 2.86801 2.11598 0.12642 + +12 +-1223.35 +C 0.94435 0.00037 0.04028 +C 2.45467 0.00037 0.11188 +C 3.05048 1.11554 -0.67570 +N 3.78432 0.71257 -1.66072 +N 3.78434 -0.71616 -1.65883 +C 3.05051 -1.11640 -0.67305 +H 0.53263 0.89060 0.52742 +H 0.53239 -0.88587 0.53438 +H 0.58692 -0.00366 -0.99620 +H 2.82411 0.00171 1.13914 +H 2.87456 2.16761 -0.41814 +H 2.87464 -2.16841 -0.41289 + +14 +-1361.98 +C 0.97469 0.03137 -0.05814 +C 2.49110 -0.04887 0.00198 +C 3.01782 -1.30034 0.69056 +N 3.19884 -0.82372 2.05834 +N 3.42882 0.51210 2.09914 +C 3.01781 0.97338 0.96328 +H 0.57123 -0.76339 -0.69341 +H 0.65673 0.99441 -0.47183 +H 0.52002 -0.06198 0.93442 +H 2.93631 0.09743 -0.98636 +H 3.98681 -1.58867 0.26717 +H 2.33692 -2.15398 0.63404 +H 3.89347 -1.35686 2.58316 +H 3.03440 2.03994 0.69821 + +12 +-1253.88 +C 0.94456 0.01080 -0.00795 +C 2.42355 0.02952 -0.00101 +C 3.26799 1.11891 0.00331 +N 4.53831 0.62252 0.00891 +N 4.58548 -0.71944 0.00848 +C 3.30013 -1.07929 0.00241 +H 0.53379 1.02544 0.00156 +H 0.56424 -0.51730 0.87218 +H 0.57260 -0.49750 -0.90316 +H 3.08098 2.18331 0.00290 +H 5.41360 1.13358 0.01315 +H 3.05191 -2.13328 0.00070 + +17 +-1620.88 +C 1.07272 0.07126 -0.10637 +C 2.56004 0.10874 -0.04064 +N 3.35367 -0.54710 -1.07515 +C 3.43269 0.91939 -0.99153 +C 2.82652 1.72020 -2.11344 +C 4.70609 1.50025 -0.43329 +H 0.65214 0.86390 0.52055 +H 0.70680 -0.88772 0.27497 +H 0.67910 0.19559 -1.11877 +H 2.91187 -0.03783 0.97567 +H 2.77133 -0.84211 -1.85957 +H 2.00272 1.20124 -2.61332 +H 3.58209 1.93396 -2.87770 +H 2.44694 2.67404 -1.73345 +H 5.12342 0.88693 0.37308 +H 4.51925 2.50117 -0.03004 +H 5.46568 1.58264 -1.21806 + +15 +-1471.27 +C 0.93555 0.00982 -0.18339 +C 2.40170 0.03724 0.07440 +N 3.30115 -0.76557 -0.74251 +C 3.34789 0.68740 -0.90781 +C 4.52534 1.38665 -0.39506 +C 5.79210 1.19062 -0.78531 +H 0.46608 0.90734 0.23164 +H 0.48318 -0.86307 0.29813 +H 0.70084 -0.03088 -1.25251 +H 2.63442 0.07270 1.13246 +H 2.81585 -1.19425 -1.53062 +H 2.94560 1.07744 -1.83707 +H 4.34089 2.14186 0.36630 +H 6.03552 0.44415 -1.53492 +H 6.60658 1.75740 -0.34813 + +20 +-1895.91 +C 0.59679 0.30628 0.57405 +C 1.92536 -0.36416 0.26376 +C 3.02044 0.66510 -0.01647 +C 4.35968 -0.01288 -0.31019 +C 5.45232 1.01625 -0.59773 +C 6.78783 0.34660 -0.88030 +H -0.17260 -0.44798 0.76612 +H 0.26397 0.92545 -0.26499 +H 0.67686 0.94308 1.46088 +H 1.80258 -1.02213 -0.60450 +H 2.21567 -0.99613 1.11129 +H 3.12822 1.33163 0.84792 +H 2.72812 1.28826 -0.87042 +H 4.25132 -0.68413 -1.17087 +H 4.65348 -0.63134 0.54675 +H 5.56322 1.69157 0.25849 +H 5.16817 1.62981 -1.46048 +H 7.11772 -0.24803 -0.02237 +H 7.55415 1.10072 -1.08555 +H 6.71943 -0.31396 -1.75064 + +13 +-1317.17 +C 1.04434 -0.01858 -0.06232 +C 2.52991 0.05856 0.00496 +N 3.33997 -0.63082 -0.99099 +C 3.31353 0.83319 -1.02876 +C 4.48781 1.53983 -0.61689 +C 5.47386 2.13628 -0.27652 +H 0.60033 0.74183 0.58779 +H 0.69970 -0.99980 0.27918 +H 0.66519 0.14212 -1.07716 +H 2.90109 0.01372 1.02251 +H 2.76857 -1.01254 -1.74443 +H 2.77031 1.26580 -1.86305 +H 6.35239 2.65625 0.02452 + +16 +-1490.75 +C 1.09302 -0.12523 -0.01890 +C 2.57540 0.00571 -0.06979 +N 3.30757 -0.44626 -1.24940 +C 3.22873 1.00092 -0.99624 +C 4.46647 1.73610 -0.58462 +N 5.31855 1.87632 -1.76058 +H 0.67987 0.57627 0.71344 +H 0.81247 -1.13873 0.28681 +H 0.62236 0.08097 -0.98684 +H 3.04161 -0.20640 0.88480 +H 2.67758 -0.69880 -2.01267 +H 2.61192 1.57586 -1.67749 +H 5.00991 1.20015 0.20210 +H 4.20192 2.72573 -0.19820 +H 5.48070 0.93581 -2.12720 +H 6.23044 2.22122 -1.46798 + +12 +-1225.47 +C 1.04765 0.00083 -0.06931 +C 2.53513 0.02156 0.00395 +N 3.32385 -0.67115 -1.00622 +C 3.35008 0.80172 -1.00325 +C 4.51610 1.50921 -0.54401 +N 5.43727 2.10977 -0.17656 +H 0.63060 0.78413 0.57140 +H 0.66458 -0.96314 0.28027 +H 0.67921 0.16553 -1.08745 +H 2.89839 -0.06679 1.02240 +H 2.74019 -1.01679 -1.76926 +H 2.82826 1.27073 -1.83023 + +16 +-1481.86 +C 0.98404 0.03743 0.06931 +C 2.49639 -0.07041 0.01764 +N 3.17382 0.97267 0.84002 +C 4.18453 -0.04357 1.23819 +C 3.14863 -1.14465 0.92729 +N 3.75411 -2.20877 0.12342 +H 0.52453 -0.81555 -0.43991 +H 0.64103 0.94843 -0.43238 +H 0.60743 0.05401 1.09874 +H 2.85437 -0.06323 -1.02197 +H 2.61489 1.29979 1.62891 +H 5.07919 -0.01979 0.60354 +H 4.50231 0.02051 2.28361 +H 2.55542 -1.47653 1.78583 +H 4.33219 -1.87287 -0.64701 +H 3.07208 -2.83870 -0.29565 + +16 +-1490.56 +C 0.94566 0.05244 -0.17327 +C 2.43748 0.00993 0.03770 +N 2.87532 -0.00509 1.45411 +C 3.28118 -0.74631 -0.95977 +C 3.29884 0.75366 -0.97165 +N 4.49649 1.46916 -0.50896 +H 0.68121 0.06567 -1.23655 +H 0.52056 0.94956 0.28936 +H 0.47161 -0.82616 0.27726 +H 3.79901 -0.42960 1.53465 +H 2.26283 -0.61065 2.00143 +H 2.78640 -1.24704 -1.78488 +H 4.17243 -1.26321 -0.62419 +H 2.80036 1.22518 -1.81642 +H 4.71043 1.15968 0.43950 +H 4.26664 2.45543 -0.38764 + +17 +-1622.97 +C 0.89136 -0.02530 0.08900 +C 2.39914 0.00172 0.01561 +N 2.88978 0.03804 -1.36779 +C 3.15646 1.06963 0.84472 +C 4.20862 -0.00073 1.20154 +C 3.18556 -1.08174 0.79331 +H 0.54530 -0.05680 1.12834 +H 0.48405 -0.90618 -0.41960 +H 0.45377 0.86611 -0.37518 +H 3.90337 0.04029 -1.47008 +H 2.55401 0.83993 -1.90198 +H 2.59905 1.42260 1.72146 +H 3.53535 1.94575 0.30969 +H 5.10180 0.02635 0.56693 +H 4.52305 -0.02158 2.24892 +H 3.58853 -1.92149 0.21799 +H 2.63956 -1.49141 1.65262 + +15 +-1494.92 +C 0.98589 0.01660 -0.06982 +C 2.50415 -0.00955 0.05318 +N 2.93627 -1.25706 0.72274 +C 3.41661 -0.87685 2.06630 +C 3.53338 0.60213 2.04242 +C 3.01738 1.09122 0.91422 +H 0.63021 -0.82013 -0.68214 +H 0.65027 0.94533 -0.54573 +H 0.49359 -0.05140 0.90820 +H 2.95637 0.04757 -0.94284 +H 3.73839 -1.61611 0.20678 +H 4.38117 -1.34991 2.27516 +H 2.69653 -1.19512 2.82586 +H 3.95221 1.18889 2.84673 +H 2.95904 2.13983 0.65812 + +14 +-1385.72 +C 1.08761 0.04257 0.05951 +C 2.58274 -0.00961 0.03990 +N 3.23137 -1.13138 -0.13167 +C 4.66564 -0.72290 -0.09620 +C 4.68085 0.80189 -0.24796 +N 3.33505 1.12986 0.16117 +H 0.66783 -0.96383 -0.00982 +H 0.73597 0.63830 -0.78716 +H 0.75230 0.51078 0.98835 +H 5.09568 -1.02814 0.86495 +H 5.22547 -1.20927 -0.90033 +H 4.83571 1.08724 -1.29483 +H 5.43842 1.27963 0.37748 +H 2.93404 2.00064 -0.16487 + +12 +-1267.44 +C 0.98984 0.01251 -0.00406 +C 2.47042 0.04821 -0.00543 +N 3.23638 1.11903 -0.00897 +C 4.52547 0.65434 -0.00928 +C 4.54684 -0.71904 -0.00597 +N 3.23245 -1.09364 -0.00365 +H 0.57987 1.02725 0.00782 +H 0.61769 -0.51567 0.87920 +H 0.61613 -0.49571 -0.89826 +H 5.36786 1.33405 -0.01189 +H 5.35403 -1.43635 -0.00515 +H 2.87718 -2.03974 -0.00107 + +16 +-1486.89 +C 0.87414 -0.02576 0.06205 +C 2.38196 0.00046 0.00516 +N 2.89427 0.03767 -1.38154 +C 3.14631 1.03449 0.87018 +N 4.15813 -0.00273 1.18999 +C 3.17448 -1.05258 0.81926 +H 0.51649 -0.05742 1.09715 +H 0.47274 -0.90623 -0.45142 +H 0.44333 0.86585 -0.40676 +H 3.91041 0.04241 -1.44651 +H 2.57701 0.84884 -1.91039 +H 2.59819 1.37572 1.75725 +H 3.54131 1.91861 0.35894 +H 4.96337 0.01678 0.56618 +H 3.59366 -1.89977 0.26632 +H 2.63685 -1.45115 1.68890 + +20 +-1894.96 +C 0.96898 -0.11275 0.01023 +C 2.49909 -0.00755 -0.01314 +C 3.02566 -0.81186 -1.20825 +C 2.98377 1.46883 -0.04214 +C 2.45752 2.27315 1.15312 +C 4.51376 1.57387 -0.06578 +H 0.55329 0.29493 0.93659 +H 0.64768 -1.15880 -0.04670 +H 0.52209 0.42383 -0.83385 +H 2.87772 -0.48510 0.89992 +H 2.75504 -0.33539 -2.15690 +H 2.61135 -1.82668 -1.21018 +H 4.11444 -0.91600 -1.17317 +H 2.60509 1.94636 -0.95517 +H 2.72821 1.79646 2.10154 +H 1.36873 2.37699 1.11816 +H 2.87153 3.28772 1.15508 +H 4.96109 1.03732 0.77821 +H 4.83523 2.62028 -0.00880 +H 4.92958 1.16645 -0.99246 + +14 +-1366.64 +C 1.07956 -0.01358 0.01052 +C 2.56962 0.00583 0.03224 +N 3.29820 -1.06761 0.04984 +N 4.58183 -0.63842 0.12658 +C 4.71294 0.75932 -0.26636 +C 3.33330 1.29276 0.06512 +H 0.71174 -1.03923 -0.07389 +H 0.72110 0.56855 -0.84205 +H 0.69937 0.43116 0.93406 +H 5.23136 -1.25771 -0.35971 +H 4.90649 0.83466 -1.34221 +H 5.50770 1.27619 0.27781 +H 2.96051 2.00054 -0.67839 +H 3.27497 1.71886 1.07113 + +12 +-1230.06 +C 0.98929 0.06061 -0.00522 +C 2.47485 0.01707 -0.00046 +N 3.23987 1.06525 -0.00623 +N 4.59658 0.62099 -0.00057 +C 4.59625 -0.67121 0.00773 +C 3.23437 -1.26092 0.00875 +H 0.63737 1.09549 0.00122 +H 0.60851 -0.45498 0.88032 +H 0.61508 -0.44175 -0.90094 +H 5.49823 -1.29647 0.01349 +H 3.05745 -1.85003 -0.89158 +H 3.05412 -1.83879 0.91580 + +17 +-1620.26 +C 3.10584 -1.16694 -0.46366 +C 2.46835 0.05399 0.17665 +C 3.40522 1.22485 0.17633 +C 3.50074 2.12363 -1.02934 +C 2.85417 2.62512 0.23039 +N 3.53710 3.63611 1.03028 +H 2.41279 -2.01406 -0.44351 +H 4.01826 -1.45867 0.06738 +H 3.37475 -0.96887 -1.50667 +H 2.19537 -0.17966 1.21158 +H 1.54009 0.29603 -0.35375 +H 4.31846 1.01315 0.72142 +H 2.85656 1.92785 -1.87914 +H 4.47639 2.50838 -1.30272 +H 1.77255 2.74068 0.19995 +H 4.54808 3.50834 1.01024 +H 3.26538 3.56110 2.01028 + +17 +-1617.81 +C 2.35846 -0.49632 -1.44394 +C 2.47561 0.05658 -0.03226 +C 3.25916 1.36027 -0.03911 +C 2.55260 2.62300 -0.58692 +C 3.19926 3.33254 0.61421 +N 3.24780 2.01976 1.29484 +H 1.81286 -1.44491 -1.43727 +H 3.34745 -0.67280 -1.87950 +H 1.82390 0.20046 -2.09771 +H 2.98564 -0.68209 0.59718 +H 1.47116 0.19962 0.38397 +H 4.27739 1.23478 -0.43417 +H 1.45703 2.59395 -0.54925 +H 2.87175 2.96447 -1.57479 +H 4.18751 3.75823 0.40532 +H 2.58094 4.08538 1.10969 +H 4.08200 1.86055 1.85699 + +15 +-1469.62 +C 0.94748 -0.01158 -0.22517 +C 2.00759 0.31300 0.52592 +C 2.93300 1.37568 0.08807 +C 2.45530 2.82934 0.29468 +C 3.88735 3.07694 0.79547 +N 3.96143 1.63601 1.12400 +H 0.26316 -0.79146 0.09528 +H 0.73270 0.48897 -1.16457 +H 2.19165 -0.20468 1.46378 +H 3.36536 1.18810 -0.90400 +H 1.68616 2.97083 1.06412 +H 2.16577 3.37433 -0.60767 +H 4.58986 3.38867 0.01348 +H 3.98081 3.75006 1.65168 +H 4.86332 1.20249 0.93758 + +13 +-1314.51 +C 0.99643 -0.07691 0.05392 +C 2.19551 -0.01292 0.03024 +C 3.63490 0.06559 -0.00494 +C 4.29731 1.11231 0.91646 +C 5.29582 -0.01390 1.23402 +N 4.23502 -0.97732 0.86440 +H -0.06678 -0.13861 0.08175 +H 4.04918 0.06553 -1.02188 +H 3.69784 1.43036 1.77861 +H 4.71470 1.99443 0.42397 +H 6.16876 -0.04191 0.57129 +H 5.63092 -0.07339 2.27268 +H 4.55278 -1.80512 0.36620 + +17 +-1619.05 +C 2.70218 -1.38314 -0.71945 +C 2.00699 -0.11866 -0.23773 +C 2.98814 0.96799 0.15072 +C 3.76419 0.73032 1.42010 +C 3.63703 1.78078 -0.95095 +N 2.57166 2.35054 -0.13764 +H 1.96165 -2.12779 -1.02993 +H 3.31468 -1.82849 0.07067 +H 3.35490 -1.17439 -1.57377 +H 1.36939 -0.35788 0.62120 +H 1.33796 0.23368 -1.03312 +H 4.38395 1.59225 1.69329 +H 4.43157 -0.12968 1.30849 +H 3.08245 0.53208 2.25404 +H 3.37983 1.56414 -1.98156 +H 4.63250 2.18176 -0.80153 +H 2.94537 3.00316 0.55378 + +17 +-1612.35 +C 3.03084 -1.17071 -0.38647 +C 2.37672 0.10143 0.12784 +C 3.36004 1.22943 0.19933 +C 3.62390 2.09418 -1.01379 +N 2.85674 2.59823 0.12119 +C 3.60189 3.53744 0.95328 +H 2.30349 -1.98735 -0.41984 +H 3.85913 -1.47546 0.26130 +H 3.43072 -1.02553 -1.39529 +H 1.97074 -0.08086 1.12980 +H 1.52867 0.35667 -0.51990 +H 4.17904 1.02373 0.87930 +H 3.05591 1.91003 -1.91779 +H 4.62691 2.47082 -1.17307 +H 3.19008 3.53533 1.96822 +H 3.49092 4.55063 0.55254 +H 4.67565 3.32293 1.02748 + +17 +-1611.45 +C 2.40652 -0.48679 -1.49303 +C 2.48713 0.01820 -0.06229 +C 3.25192 1.33106 -0.00343 +C 2.54468 2.60378 -0.52090 +N 3.13655 3.34691 0.61669 +C 3.24289 2.06638 1.35530 +H 1.87244 -1.44121 -1.53108 +H 3.40679 -0.63730 -1.91369 +H 1.87768 0.22603 -2.13487 +H 2.99387 -0.73122 0.55526 +H 1.47438 0.13736 0.33893 +H 4.27194 1.22600 -0.40227 +H 1.44900 2.57267 -0.49276 +H 2.86021 2.95118 -1.50891 +H 4.04580 3.75398 0.39476 +H 4.14993 1.95845 1.95709 +H 2.37369 1.86236 1.99147 + +15 +-1464.04 +C 0.90744 0.01106 -0.36656 +C 1.89946 0.29649 0.48509 +C 2.91066 1.32333 0.13218 +C 2.49736 2.79747 0.34558 +N 3.86533 3.07185 0.85266 +C 3.97664 1.63519 1.20809 +H 0.16323 -0.73943 -0.11676 +H 0.80829 0.51205 -1.32490 +H 1.97396 -0.22058 1.43745 +H 3.36115 1.14164 -0.85446 +H 1.71801 2.96764 1.09868 +H 2.23030 3.34838 -0.56143 +H 4.51358 3.35083 0.11531 +H 4.96518 1.19944 1.03373 +H 3.68357 1.42761 2.24471 + +20 +-1894.91 +C 0.92689 -0.07834 0.09697 +C 2.44636 -0.03044 0.19764 +C 3.03472 1.39091 0.10106 +C 2.48144 2.31023 1.19535 +C 4.57472 1.37725 0.18957 +C 5.25353 0.65673 -0.96749 +H 0.58816 -1.11813 0.04417 +H 0.57612 0.43836 -0.80137 +H 0.45174 0.37623 0.97059 +H 2.84719 -0.64965 -0.61309 +H 2.75648 -0.50248 1.13874 +H 2.75088 1.81936 -0.86878 +H 2.66819 1.89701 2.19290 +H 1.40325 2.46160 1.08332 +H 2.94883 3.30005 1.14679 +H 4.89357 0.91942 1.13493 +H 4.94306 2.41133 0.20221 +H 5.05116 -0.41743 -0.94904 +H 6.33869 0.78667 -0.90333 +H 4.92122 1.05860 -1.92936 + +13 +-1311.9 +C 0.93792 -0.02016 0.00436 +C 2.13740 -0.00624 0.00256 +C 3.58529 0.01087 -0.00497 +C 4.26953 1.02190 0.94119 +N 5.28689 -0.01215 1.26022 +C 4.29374 -1.04571 0.87101 +H -0.12841 -0.03255 0.00775 +H 3.99929 0.05024 -1.02259 +H 3.68025 1.32755 1.81472 +H 4.67057 1.92034 0.46208 +H 6.09773 0.01837 0.64080 +H 4.71532 -1.89997 0.33241 +H 3.71248 -1.42360 1.72134 + +17 +-1619.42 +C 3.09176 -1.17304 -0.45396 +C 2.46555 0.06673 0.16388 +C 3.45029 1.19108 0.26067 +N 3.68156 2.07152 -0.88341 +C 2.97406 2.62443 0.27009 +C 3.65855 3.63934 1.11762 +H 2.36149 -1.98688 -0.49881 +H 3.94952 -1.51483 0.13503 +H 3.44294 -0.97095 -1.47079 +H 2.10687 -0.17440 1.17099 +H 1.58856 0.35971 -0.42532 +H 4.32503 0.93714 0.85062 +H 3.03193 1.86858 -1.64496 +H 1.92027 2.83522 0.13837 +H 4.73123 3.44256 1.21928 +H 3.21905 3.64704 2.11985 +H 3.53537 4.63726 0.68538 + +17 +-1623.38 +C 2.79969 -1.33160 -0.39466 +C 2.25490 -0.07563 0.26960 +C 3.26924 1.05172 0.29752 +N 4.44161 0.85712 1.16419 +C 3.47244 1.85717 -0.96303 +C 2.74336 2.46443 0.19892 +H 2.02791 -2.10747 -0.42843 +H 3.65717 -1.73406 0.15416 +H 3.12327 -1.12690 -1.42068 +H 1.94406 -0.30938 1.29450 +H 1.35045 0.23682 -0.26741 +H 4.15267 0.63803 2.11675 +H 5.00165 0.06814 0.84449 +H 2.89638 1.60124 -1.84427 +H 4.46763 2.22782 -1.18328 +H 3.24875 3.24416 0.75888 +H 1.67526 2.62075 0.10262 + +17 +-1615.87 +C 2.96058 0.50552 -1.95090 +C 2.73392 -0.16880 -0.60651 +C 3.36706 0.59013 0.56054 +C 4.86662 0.59196 0.50054 +C 5.62225 1.82608 0.07510 +N 5.59535 1.40649 1.47228 +H 2.43509 -0.04425 -2.73964 +H 4.02279 0.52857 -2.21277 +H 2.58292 1.53267 -1.94490 +H 3.12499 -1.19219 -0.64598 +H 1.65447 -0.24490 -0.43060 +H 3.06137 0.10194 1.49421 +H 2.97093 1.61282 0.59546 +H 5.28853 -0.38503 0.29750 +H 5.06888 2.72830 -0.15409 +H 6.55918 1.70614 -0.45158 +H 6.47445 0.95517 1.73613 + +15 +-1471.88 +C 1.45498 0.45415 -1.33998 +C 2.27950 -0.11329 -0.45049 +C 3.15466 0.64038 0.51194 +C 4.62215 0.38207 0.31887 +C 5.54412 0.27599 1.50725 +N 5.19270 -0.90434 0.72466 +H 0.84921 -0.16069 -1.99941 +H 1.36276 1.53138 -1.43170 +H 2.33452 -1.19916 -0.39309 +H 2.84778 0.37026 1.53023 +H 2.98350 1.72008 0.41750 +H 5.00541 0.81507 -0.59815 +H 5.12489 0.31641 2.50506 +H 6.56091 0.63499 1.41328 +H 5.95149 -1.17082 0.09419 + +13 +-1314.5 +C 5.43405 -1.92333 -0.00241 +C 4.62083 -1.05434 -0.00132 +C 3.63416 0.00000 0.00000 +C 4.42829 1.26620 0.11015 +C 4.92873 1.97676 -1.12290 +N 3.82410 2.52480 -0.34257 +H 6.16061 -2.70306 -0.00467 +H 2.95852 -0.09056 0.85677 +H 3.02712 -0.02400 -0.91160 +H 5.00663 1.33052 1.02545 +H 4.66989 1.57832 -2.09702 +H 5.87453 2.50161 -1.06990 +H 4.14085 3.30632 0.23520 + +15 +-1473.01 +C 0.82469 0.07986 0.06015 +C 2.28163 0.07516 0.38776 +C 3.19968 0.81242 -0.25799 +C 4.63141 0.83353 0.03540 +C 5.50365 -0.27876 -0.48576 +N 5.53096 1.04468 -1.09493 +H 0.50385 -0.92688 -0.22532 +H 0.58652 0.76037 -0.76363 +H 0.24679 0.38969 0.93634 +H 2.59394 -0.57627 1.19992 +H 2.87211 1.46030 -1.06985 +H 4.91273 1.31642 0.96524 +H 5.05377 -1.06474 -1.07995 +H 6.37176 -0.56932 0.09180 +H 6.35668 1.56704 -0.80014 + +15 +-1472.82 +C 0.98916 0.09914 -0.34319 +C 2.46283 0.01279 -0.04113 +C 3.05002 -1.18539 0.12495 +C 3.18387 1.29581 0.00391 +C 2.88456 2.27605 1.11120 +N 4.12720 1.51970 1.09974 +H 0.82477 0.64940 -1.27559 +H 0.46306 0.61931 0.46371 +H 0.53102 -0.88918 -0.45647 +H 2.49126 -2.11356 0.07316 +H 4.11354 -1.25666 0.33483 +H 3.47487 1.69287 -0.96350 +H 2.17712 2.00265 1.88419 +H 2.95506 3.33489 0.89776 +H 4.90837 2.09321 0.78093 + +17 +-1617.95 +C 1.14773 0.13486 0.11089 +C 2.64865 -0.07797 -0.08757 +C 2.90864 -0.84440 -1.38475 +C 3.36429 1.24797 -0.10548 +C 3.77797 1.90717 1.18639 +N 4.76678 1.30240 0.29980 +H 0.95086 0.66092 1.05121 +H 0.61764 -0.82274 0.14208 +H 0.72024 0.73587 -0.69942 +H 3.01653 -0.68964 0.74684 +H 2.55283 -0.28417 -2.25662 +H 2.40240 -1.81528 -1.37326 +H 3.98023 -1.02412 -1.52256 +H 3.07320 1.88305 -0.93492 +H 3.60114 1.38778 2.11999 +H 3.77129 2.98807 1.24343 +H 5.27034 2.01651 -0.22956 + +13 +-1320.97 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.06549 -0.00397 0.02443 +C 5.81028 -0.76303 -1.04220 +N 5.78019 0.69353 -1.04286 +H 0.60595 1.02086 0.01164 +H 0.60592 -0.52055 0.87823 +H 0.60601 -0.50032 -0.88995 +H 5.52279 0.04843 1.00759 +H 5.24730 -1.24709 -1.83106 +H 6.74932 -1.23302 -0.78244 +H 6.65219 1.08403 -0.68478 + +20 +-1896.03 +C 0.95645 -0.11343 -0.00534 +C 2.47298 0.03555 0.00517 +C 3.00862 1.49049 -0.01148 +C 2.55749 2.23371 -1.27966 +C 2.53654 2.27012 1.22692 +C 4.54868 1.43619 0.00216 +H 0.68948 -1.17563 0.00784 +H 0.51312 0.32413 -0.90417 +H 0.49827 0.34991 0.87289 +H 2.87309 -0.50712 -0.86131 +H 2.85842 -0.48164 0.89361 +H 2.83994 1.68136 -2.18278 +H 3.01903 3.22620 -1.33954 +H 1.47272 2.38087 -1.29977 +H 2.80375 1.74428 2.15022 +H 1.45167 2.41752 1.22459 +H 2.99727 3.26400 1.26563 +H 4.91888 0.92502 0.89811 +H 4.98257 2.44262 -0.00883 +H 4.93365 0.89933 -0.87228 + +16 +-1600.75 +C -0.03827 0.83959 -0.04349 +C -0.68768 -0.50370 -0.17089 +C 0.81459 -0.40768 -0.05013 +C 1.58425 -0.85406 1.19040 +C 1.12955 -1.98310 2.08500 +C 2.34002 -2.16252 1.22249 +H -0.00843 1.47729 -0.91920 +H -0.15991 1.37367 0.89179 +H -1.09926 -0.78328 -1.13367 +H -1.25719 -0.86766 0.67599 +H 1.36615 -0.57140 -0.97743 +H 2.08705 -0.03112 1.70152 +H 0.23603 -2.53398 1.81644 +H 1.27488 -1.86979 3.15321 +H 3.31191 -2.17369 1.70217 +H 2.25853 -2.82338 0.36722 + +19 +-1766.6 +C 0.98466 -0.06152 0.01525 +C 2.50484 -0.03218 0.01718 +C 3.03744 1.40035 -0.00304 +C 4.56744 1.42549 -0.00246 +C 5.09624 2.85871 -0.02157 +N 6.55428 2.86041 -0.03067 +H 0.62547 -1.09524 0.03079 +H 0.58424 0.42387 -0.88043 +H 0.58137 0.45158 0.89403 +H 2.87605 -0.58036 -0.85679 +H 2.87332 -0.55430 0.90810 +H 2.66085 1.94449 0.87137 +H 2.66198 1.91918 -0.89319 +H 4.94230 0.87980 -0.87787 +H 4.94064 0.90277 0.88755 +H 4.73810 3.40649 0.85696 +H 4.73331 3.38238 -0.91236 +H 6.90358 2.39972 0.80867 +H 6.89124 3.82137 0.00961 + +9 +-1058.34 +C 0.97094 -0.01559 -0.00000 +C 2.31404 0.00000 0.00000 +C 3.01704 -1.21763 0.00000 +C 3.61212 -2.24834 0.00000 +C 3.01032 1.24940 0.00000 +N 3.56076 2.27075 0.00000 +H 0.39129 0.90361 -0.00000 +H 0.41284 -0.94746 -0.00000 +H 4.14802 -3.16949 0.00000 + +11 +-1224.22 +C 1.34470 -0.35662 -0.75581 +C 2.56037 -0.14667 -0.23832 +C 3.22766 1.13260 -0.30215 +C 4.44600 1.34728 0.21521 +C 5.08125 2.61644 0.13911 +N 5.60287 3.64993 0.07920 +H 0.87746 -1.33456 -0.68655 +H 0.78295 0.42537 -1.25764 +H 3.07246 -0.97208 0.25279 +H 2.69866 1.94656 -0.79790 +H 4.99564 0.55695 0.71375 + +11 +-1220.44 +C 2.80696 -1.13933 0.68383 +C 2.28746 0.04942 0.34363 +C 3.03604 1.25054 0.00000 +C 2.37958 2.37883 -0.32284 +C 4.44204 1.25054 0.00000 +N 5.59305 1.25054 0.00000 +H 2.15422 -1.97392 0.92259 +H 3.87512 -1.32711 0.73766 +H 1.20195 0.13179 0.31997 +H 1.29546 2.43297 -0.33836 +H 2.91294 3.29005 -0.58354 + +9 +-1053.94 +C 0.95471 -0.04297 -0.00000 +C 2.29143 -0.02063 -0.00000 +C 3.01318 1.20193 -0.00000 +C 3.62386 2.23601 -0.00000 +C 4.39949 3.55838 -0.00000 +N 4.98638 4.55922 -0.00000 +H 0.41784 -0.98634 -0.00000 +H 0.36371 0.86807 -0.00000 +H 2.85337 -0.95047 -0.00000 + +13 +-1360.57 +C 1.83432 -0.75819 -1.17502 +C 2.46229 -0.23870 -0.11269 +C 3.19942 1.07157 -0.12930 +C 4.68590 0.88607 0.17339 +C 5.38258 2.17868 0.17010 +N 5.93209 3.20038 0.16914 +H 1.30709 -1.70521 -1.10086 +H 1.82217 -0.25633 -2.13810 +H 2.43042 -0.77949 0.83188 +H 2.74376 1.73338 0.61814 +H 3.07680 1.57060 -1.09946 +H 5.14169 0.22314 -0.57198 +H 4.81469 0.40499 1.15036 + +9 +-1062.67 +C 1.00000 0.00000 0.00000 +C 2.19016 0.00000 0.00000 +C 3.59616 0.00000 0.00000 +C 4.25318 1.13799 0.00000 +C 5.65918 1.13799 0.00000 +N 6.81019 1.13799 0.00000 +H -0.06367 -0.00275 -0.00000 +H 4.10594 -0.96036 0.00000 +H 3.74995 2.09815 0.00000 + +7 +-884.17 +C 0.85952 0.00000 0.00000 +C 2.05834 0.00000 0.00000 +C 3.59087 0.00000 0.00000 +C 4.79048 0.00000 0.00000 +C 6.32208 0.00000 0.00000 +N 7.48203 0.00000 0.00000 +H -0.20632 0.00000 0.00000 + +11 +-1204.12 +C 1.00000 0.00000 0.00000 +C 2.19016 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 4.19036 1.42108 -0.00142 +C 5.65777 1.40189 -0.00140 +N 6.81845 1.38183 -0.00137 +H -0.06627 -0.00511 0.00001 +H 4.00550 -0.54513 -0.87702 +H 4.00549 -0.54337 0.87810 +H 3.83114 1.96905 0.87803 +H 3.83114 1.96729 -0.88196 + +17 +-1624.79 +C 0.67385 1.06812 0.83496 +C 2.16188 1.04950 0.97001 +C 3.00744 1.44084 0.00407 +C 4.50624 1.41125 0.13447 +C 5.11021 2.81430 0.00770 +N 6.56738 2.77409 0.12113 +H 0.27618 0.05697 0.96259 +H 0.35121 1.44148 -0.14193 +H 0.23808 1.70962 1.60677 +H 2.55287 0.68801 1.91886 +H 2.61380 1.79256 -0.94786 +H 4.90756 0.76047 -0.65231 +H 4.79986 0.96691 1.09403 +H 4.70793 3.47194 0.78693 +H 4.84549 3.25219 -0.96136 +H 6.82691 2.41466 1.03929 +H 6.93262 3.72475 0.07526 + +20 +-1896.03 +C 1.11530 -0.10498 0.09136 +C 2.63014 -0.24170 0.08907 +C 3.31147 1.11345 -0.11270 +C 4.84599 1.05626 0.00480 +C 5.48209 0.14387 -1.04549 +C 5.42793 2.46740 -0.11605 +H 0.64636 -1.08602 0.22149 +H 0.75786 0.31972 -0.85190 +H 0.78042 0.54167 0.90893 +H 2.91489 -0.93368 -0.71083 +H 2.95310 -0.68530 1.03778 +H 2.92778 1.81647 0.63787 +H 3.03035 1.51830 -1.09330 +H 5.10781 0.66875 0.99854 +H 5.18322 0.43583 -2.05730 +H 5.19466 -0.90019 -0.89111 +H 6.57489 0.18940 -0.98890 +H 5.20396 2.90619 -1.09380 +H 6.51574 2.45185 0.00752 +H 5.01491 3.12613 0.65471 + +17 +-1625.89 +C 0.89151 -0.17441 0.11050 +C 2.37418 0.01750 0.16164 +C 3.06955 1.16037 -0.00687 +C 2.44693 2.51475 -0.22977 +C 4.57861 1.15769 0.05808 +N 5.15118 1.55528 -1.22017 +H 0.65573 -1.00679 -0.56056 +H 0.34882 0.69886 -0.25684 +H 0.51440 -0.42437 1.10671 +H 2.92706 -0.90433 0.34211 +H 1.37340 2.53323 -0.02885 +H 2.60227 2.84328 -1.26222 +H 2.90019 3.25375 0.44011 +H 4.96481 0.16797 0.32766 +H 4.91226 1.84969 0.83934 +H 4.85437 0.88531 -1.92846 +H 6.16480 1.47949 -1.16611 + +13 +-1365.77 +C 0.99293 -0.20736 0.00057 +C 2.47904 -0.03834 -0.00030 +C 3.13902 1.13799 0.00000 +C 2.45737 2.47952 0.00267 +C 4.54502 1.13799 0.00000 +N 5.69603 1.13799 0.00000 +H 0.74136 -1.27265 -0.01284 +H 0.54530 0.24854 -0.88733 +H 0.54977 0.22578 0.90183 +H 3.04933 -0.96772 -0.00081 +H 1.36659 2.40659 -0.00005 +H 2.74943 3.05475 -0.88239 +H 2.74535 3.04881 0.89288 + +17 +-1625.6 +C 0.87393 1.06555 -1.22066 +C 2.35855 0.89288 -1.20598 +C 3.14781 1.32094 -0.20586 +C 4.64260 1.19464 -0.09244 +C 5.34821 0.47815 -1.24550 +N 5.19342 2.54069 0.06265 +H 0.57559 1.65083 -2.09568 +H 0.50523 1.57699 -0.32595 +H 0.38604 0.08663 -1.27890 +H 2.78224 0.39271 -2.07215 +H 2.67914 1.81553 0.64520 +H 4.85356 0.63768 0.82863 +H 5.20324 0.99775 -2.19974 +H 4.97636 -0.54661 -1.35526 +H 6.42661 0.41462 -1.06227 +H 5.03526 3.05954 -0.80060 +H 6.20443 2.47994 0.16879 + +13 +-1362.59 +C 0.81586 0.01880 0.08049 +C 2.30199 0.00172 0.24361 +C 3.12022 0.94523 -0.25069 +C 4.61632 0.93965 -0.09103 +C 5.28198 0.93208 -1.40218 +N 5.82011 0.93453 -2.43221 +H 0.48887 -0.88308 -0.44587 +H 0.47126 0.88922 -0.48666 +H 0.33390 0.03845 1.06269 +H 2.71030 -0.84184 0.79696 +H 2.69721 1.78530 -0.80067 +H 4.94560 0.07335 0.49409 +H 4.91235 1.83463 0.46778 + +17 +-1624.54 +C 3.69017 -1.69773 1.21832 +C 3.25377 -0.88846 0.02855 +C 2.63660 -1.45922 -1.01927 +C 3.50330 0.60453 0.08893 +C 4.99439 0.96562 0.05331 +N 5.18613 2.41598 0.06482 +H 4.78033 -1.69715 1.30597 +H 3.36464 -2.74031 1.14590 +H 3.26485 -1.28236 2.13720 +H 2.44326 -2.52793 -1.05265 +H 2.30300 -0.87505 -1.87277 +H 3.04345 1.00241 1.00326 +H 2.99381 1.10162 -0.74753 +H 5.46411 0.54856 -0.84435 +H 5.50952 0.54461 0.92247 +H 4.76186 2.82117 -0.76916 +H 6.18300 2.62134 0.00399 + +13 +-1362.55 +C 0.92880 0.13063 0.14265 +C 2.41158 -0.10606 0.03772 +C 2.91917 -1.35020 -0.00682 +C 3.28954 1.12429 -0.05411 +C 3.29360 1.88719 1.20519 +N 3.30004 2.50342 2.18825 +H 0.68473 0.65668 1.07089 +H 0.36258 -0.80694 0.13544 +H 0.58039 0.73345 -0.70235 +H 2.27988 -2.22731 0.04901 +H 3.98675 -1.53278 -0.09256 +H 2.93523 1.75838 -0.87550 +H 4.31986 0.84411 -0.30543 + +13 +-1359.44 +C 1.01150 -0.02826 0.25418 +C 2.52000 0.00000 0.00000 +C 2.83893 -0.77437 -1.26558 +C 3.37105 -0.31589 -2.40851 +C 3.00202 1.36117 0.00000 +N 3.38623 2.44616 0.00000 +H 0.76430 0.46691 1.20035 +H 0.63884 -1.05719 0.31087 +H 0.45886 0.48636 -0.54107 +H 3.00730 -0.53442 0.82597 +H 2.60800 -1.83900 -1.21738 +H 3.64017 0.72614 -2.55867 +H 3.55301 -0.98938 -3.24201 + +19 +-1766.7 +C 0.82383 -0.47314 0.20848 +C 2.32118 -0.35120 -0.07743 +C 2.76251 -1.48648 -1.00520 +C 2.69274 1.00693 -0.70150 +C 2.42077 2.19469 0.22377 +N 2.86424 3.43493 -0.40504 +H 0.50442 0.24127 0.97317 +H 0.57905 -1.47433 0.58015 +H 0.23105 -0.29461 -0.69525 +H 2.86226 -0.46347 0.87063 +H 2.25469 -1.42815 -1.97417 +H 2.53657 -2.46223 -0.56227 +H 3.84202 -1.44532 -1.18475 +H 2.14537 1.14187 -1.64418 +H 3.76060 0.99426 -0.95899 +H 2.94657 2.06202 1.17518 +H 1.35190 2.28171 0.43828 +H 3.86712 3.39102 -0.58226 +H 2.72204 4.21042 0.24096 + +17 +-1626.31 +C 0.98884 0.02822 0.06211 +C 2.48721 -0.13511 0.04837 +C 2.95119 -1.55763 0.19478 +C 3.28943 0.93963 -0.09183 +C 4.78325 0.99368 -0.11568 +N 5.22043 1.54611 -1.38989 +H 0.68249 1.07435 -0.04251 +H 0.57621 -0.34576 1.00458 +H 0.53906 -0.53355 -0.76279 +H 2.51854 -2.17664 -0.59820 +H 2.62770 -1.96004 1.16039 +H 4.03511 -1.67288 0.13729 +H 2.82206 1.92020 -0.19077 +H 5.25253 0.02027 0.03796 +H 5.12509 1.64687 0.69351 +H 4.93313 0.90965 -2.13321 +H 6.23841 1.56132 -1.41093 + +13 +-1368.53 +C 0.89590 0.06325 -0.00804 +C 2.39831 0.01229 -0.00504 +C 3.00352 -1.36837 -0.00829 +C 3.13902 1.13799 0.00000 +C 4.54502 1.13799 0.00000 +N 5.69603 1.13799 0.00000 +H 0.51648 1.09048 -0.00721 +H 0.49850 -0.44001 0.87963 +H 0.50205 -0.43735 -0.89853 +H 2.22822 -2.14119 0.02179 +H 3.64314 -1.51586 0.86821 +H 3.59274 -1.53093 -0.91692 +H 2.65877 2.11074 0.00252 + +14 +-1456.06 +C -1.27074 0.02602 -0.48236 +C -0.36124 -0.54545 0.68817 +C -0.62296 0.89474 1.30558 +C -0.29988 1.25330 -0.20802 +C 1.07377 0.71564 -0.44448 +C 1.03331 -0.48548 0.15377 +H -1.18156 -0.46309 -1.45803 +H -2.33318 0.17389 -0.25754 +H -0.67254 -1.43425 1.23279 +H -1.63862 1.10535 1.65954 +H 0.09214 1.24499 2.05737 +H -0.54815 2.23896 -0.59700 +H 1.89005 1.18480 -0.96818 +H 1.80814 -1.22926 0.23443 + +19 +-1767.11 +C 1.01026 -0.00115 -0.01348 +C 2.55025 -0.03745 0.01022 +C 3.00195 -0.78542 1.27698 +C 3.04332 -0.80073 -1.23176 +C 3.07135 1.42264 0.00348 +N 4.52735 1.53516 0.00096 +H 0.64001 0.51249 -0.90801 +H 0.61345 0.52483 0.86223 +H 0.58850 -1.01271 -0.01320 +H 2.70035 -0.24615 2.18193 +H 4.08906 -0.91380 1.30800 +H 2.55660 -1.78597 1.32293 +H 2.74812 -0.28694 -2.15349 +H 2.62163 -1.81190 -1.26573 +H 4.13394 -0.90155 -1.23831 +H 2.68252 1.96093 0.87657 +H 2.69047 1.94298 -0.88353 +H 4.90526 1.14961 0.86481 +H 4.78820 2.52047 -0.00492 + +15 +-1506.73 +C 0.98464 -0.00493 -0.01754 +C 2.52000 0.00000 0.00000 +C 3.01476 -0.72376 1.26178 +C 3.04309 -0.73378 -1.24259 +C 3.00202 1.36117 0.00000 +N 3.38623 2.44616 0.00000 +H 0.59306 0.50366 -0.90728 +H 0.57285 0.51073 0.85881 +H 0.59004 -1.02777 -0.01797 +H 2.65931 -0.22672 2.17203 +H 4.11001 -0.74214 1.30753 +H 2.66216 -1.76077 1.28833 +H 2.70726 -0.24636 -2.16676 +H 2.69324 -1.77283 -1.26852 +H 4.14014 -0.75131 -1.26542 + +19 +-1767.17 +C 0.97932 -0.10947 0.00500 +C 2.50890 -0.00662 -0.01858 +C 3.03670 -0.78237 -1.23475 +C 2.99605 1.46652 -0.02574 +C 2.47966 2.27223 1.16877 +N 4.46204 1.51863 -0.02176 +H 0.56723 0.28621 0.93776 +H 0.65792 -1.15405 -0.06754 +H 0.53287 0.44033 -0.82992 +H 2.88840 -0.50470 0.88468 +H 2.71384 -0.31496 -2.17110 +H 2.66745 -1.81353 -1.22737 +H 4.12993 -0.83158 -1.23670 +H 2.64767 1.95240 -0.94512 +H 2.73483 1.78962 2.11903 +H 1.39254 2.39265 1.12685 +H 2.90726 3.28169 1.17772 +H 4.81884 1.09650 0.83490 +H 4.77250 2.48903 -0.00984 + +15 +-1507.23 +C 0.90946 0.11879 0.33462 +C 2.40533 0.02555 0.02337 +C 2.61034 -0.71230 -1.30378 +C 3.02739 1.43282 0.00000 +C 4.46969 1.39826 -0.06077 +N 5.61935 1.37071 -0.10922 +H 0.74295 0.60201 1.30292 +H 0.45822 -0.87816 0.37842 +H 0.37985 0.69760 -0.42948 +H 2.87899 -0.56558 0.81855 +H 2.16922 -0.15714 -2.13835 +H 2.14234 -1.70197 -1.27211 +H 3.67348 -0.85921 -1.51750 +H 2.72642 1.97570 0.90462 +H 2.62881 2.00235 -0.84837 + +11 +-1199.56 +C 0.99073 -0.02079 0.02730 +C 2.52000 0.00000 0.00000 +C 3.00924 -0.78819 -1.15126 +C 3.41008 -1.42872 -2.08694 +C 3.00202 1.36117 0.00000 +N 3.38623 2.44616 0.00000 +H 0.60482 0.51519 0.90217 +H 0.61157 -1.04843 0.06931 +H 0.56450 0.45267 -0.86581 +H 2.87232 -0.49346 0.91496 +H 3.76905 -1.98928 -2.91911 + +15 +-1472.85 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.07816 0.00000 0.00000 +C 5.63835 1.42695 -0.00512 +N 7.10211 1.43534 0.02455 +H 0.60601 1.02089 0.01169 +H 0.60592 -0.52052 0.87825 +H 0.60592 -0.50027 -0.88994 +H 5.45157 -0.54346 -0.87639 +H 5.44676 -0.53613 0.88312 +H 5.26091 1.98663 0.85920 +H 5.30183 1.95739 -0.90356 +H 7.42758 1.01516 0.89484 +H 7.42921 2.40065 0.03734 + +15 +-1472.08 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.07816 0.00000 0.00000 +C 5.62529 -0.73545 -1.22133 +N 5.56713 1.37631 0.01996 +H 0.60600 1.02087 0.01165 +H 0.60593 -0.52055 0.87823 +H 0.60602 -0.50031 -0.88996 +H 5.44420 -0.50316 0.90200 +H 5.29245 -0.27278 -2.15806 +H 5.28542 -1.77783 -1.23191 +H 6.72083 -0.74379 -1.21847 +H 5.23352 1.85591 -0.81471 +H 6.58207 1.37456 -0.03737 + +11 +-1207.02 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.07816 0.00000 0.00000 +C 5.56018 1.36117 0.00000 +N 5.94439 2.44616 0.00000 +H 0.60626 1.02014 0.01165 +H 0.60617 -0.52015 0.87762 +H 0.60641 -0.49963 -0.88876 +H 5.45632 -0.53382 -0.87860 +H 5.45632 -0.53383 0.87861 + +17 +-1624.5 +C 1.70341 -0.46002 -1.12351 +C 2.68396 -0.16487 0.00045 +C 3.03422 1.29369 0.05259 +C 4.28221 1.76835 -0.09313 +C 4.64693 3.21669 -0.04475 +N 5.60415 3.43769 1.02682 +H 1.45840 -1.52685 -1.14098 +H 2.12618 -0.19358 -2.09793 +H 0.77041 0.09799 -0.99232 +H 3.58155 -0.78058 -0.13302 +H 2.23757 -0.45398 0.95879 +H 2.21241 1.98449 0.23146 +H 5.10508 1.07782 -0.26833 +H 3.76667 3.84973 0.10943 +H 5.09799 3.50397 -1.00053 +H 5.15644 3.21090 1.91354 +H 5.82762 4.42969 1.07034 + +13 +-1364.82 +C 0.87323 -0.22258 -0.09500 +C 2.36891 -0.03850 0.11062 +C 2.75160 1.41219 0.08312 +C 3.30538 2.05855 1.12105 +C 3.66080 3.43414 1.05659 +N 3.95243 4.55593 1.00894 +H 0.61834 -1.28716 -0.08416 +H 0.55067 0.19185 -1.05626 +H 0.30162 0.27065 0.69818 +H 2.91304 -0.56137 -0.68463 +H 2.66253 -0.50473 1.05827 +H 2.56653 1.94490 -0.85048 +H 3.50206 1.54763 2.05600 + +14 +-1480.58 +C 0.39763 1.47904 0.53748 +C 0.89044 0.41924 -0.41526 +C 0.96864 -1.04282 -0.02205 +C -0.46220 -1.45727 0.21601 +C -1.27870 -0.40946 0.00817 +C -0.57491 0.81587 -0.39655 +H 0.66941 2.50860 0.33272 +H 0.34764 1.24465 1.59507 +H 1.50590 0.69733 -1.25766 +H 1.57027 -1.17216 0.88272 +H 1.40354 -1.63630 -0.83229 +H -0.77054 -2.44641 0.51671 +H -2.35556 -0.44517 0.11991 +H -0.97010 1.36508 -1.24171 + +17 +-1623.4 +C 2.27925 -0.41092 -1.36964 +C 2.41720 0.15400 0.03673 +C 2.90344 1.58704 0.03410 +C 2.03267 2.61041 0.05786 +C 4.39259 1.81597 0.00029 +N 5.02893 1.27433 1.19346 +H 1.96145 -1.45793 -1.32413 +H 3.22655 -0.36880 -1.91723 +H 1.52725 0.14190 -1.94364 +H 3.09448 -0.47981 0.61950 +H 1.44489 0.08933 0.53950 +H 0.96069 2.43821 0.07305 +H 2.36414 3.64410 0.05179 +H 4.62492 2.88547 -0.06734 +H 4.81943 1.34124 -0.88972 +H 4.65275 1.75622 2.00832 +H 6.02280 1.49204 1.16762 + +13 +-1363. +C 0.97523 -0.18951 0.13590 +C 2.45887 0.07493 -0.08635 +C 2.79349 1.54495 -0.04451 +C 3.12499 2.22638 -1.15483 +C 2.79202 2.21465 1.21878 +N 2.78878 2.75391 2.24628 +H 0.77127 -1.26352 0.07487 +H 0.36618 0.31360 -0.62275 +H 0.64925 0.15762 1.12175 +H 2.75090 -0.35831 -1.05132 +H 3.04371 -0.45622 0.67502 +H 3.14883 1.74801 -2.13000 +H 3.37965 3.28364 -1.12244 + +19 +-1765.71 +C 3.48323 -1.03850 -0.20496 +C 2.95426 -0.02841 0.80463 +C 3.24015 1.43751 0.42043 +C 2.53284 2.37544 1.40737 +C 4.74042 1.77267 0.30292 +N 5.48938 1.53972 1.53368 +H 3.17866 -2.04905 0.08300 +H 4.57483 -1.02490 -0.25586 +H 3.08524 -0.83753 -1.20496 +H 3.37103 -0.25532 1.79237 +H 1.86879 -0.16906 0.88673 +H 2.79483 1.61790 -0.56712 +H 2.85248 2.19614 2.43869 +H 1.44822 2.22782 1.36587 +H 2.73440 3.42294 1.16260 +H 4.85683 2.82362 0.01336 +H 5.19220 1.18075 -0.49936 +H 5.14748 2.15764 2.26823 +H 6.46642 1.79138 1.38599 + +19 +-1768.93 +C 0.95818 -0.11576 0.00292 +C 2.47549 0.03250 0.00756 +C 3.00202 1.48612 -0.01087 +C 2.56670 2.23213 -1.27896 +C 2.55751 2.26837 1.23302 +N 4.47226 1.41902 -0.01634 +H 0.69011 -1.17663 0.01771 +H 0.51284 0.32316 -0.89390 +H 0.50529 0.34971 0.88287 +H 2.87053 -0.51231 -0.86185 +H 2.86206 -0.48834 0.89491 +H 2.85094 1.68240 -2.18379 +H 3.02745 3.22607 -1.33614 +H 1.48200 2.38235 -1.30513 +H 2.83343 1.74383 2.15519 +H 1.47289 2.42095 1.24589 +H 3.02007 3.26245 1.26567 +H 4.80086 0.96780 0.83685 +H 4.86327 2.35982 -0.00666 + +15 +-1505.93 +C 0.99177 -0.12139 -0.07735 +C 2.50311 -0.01288 0.07422 +C 3.02739 1.43282 0.00000 +C 2.50672 2.29812 1.15027 +C 4.47139 1.43282 0.00000 +N 5.62240 1.43282 0.00000 +H 0.69458 -1.17431 -0.11937 +H 0.65294 0.36263 -0.99879 +H 0.46883 0.33464 0.76819 +H 2.96828 -0.60854 -0.72187 +H 2.80258 -0.47826 1.02174 +H 2.67906 1.87893 -0.94033 +H 2.76688 1.86735 2.12327 +H 1.41956 2.40849 1.10567 +H 2.93830 3.30467 1.10881 + +15 +-1470.05 +C 0.99964 -0.05397 0.00268 +C 2.52000 0.00000 0.00000 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +C 3.88132 3.84424 0.00000 +N 2.76582 4.77226 -0.11172 +H 0.65769 -1.09285 0.00219 +H 0.58559 0.44181 -0.88104 +H 0.58880 0.43990 0.88895 +H 2.89582 -0.53284 -0.88068 +H 2.89900 -0.53403 0.87859 +H 4.57195 4.00555 -0.83446 +H 4.43054 4.05589 0.92304 +H 2.26333 4.57695 -0.97607 +H 3.12839 5.71893 -0.19583 + +11 +-1198.02 +C 1.00106 -0.05528 0.00362 +C 2.52000 0.00000 0.00000 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +C 3.91011 3.93101 0.00000 +N 4.29612 5.02631 0.00000 +H 0.65861 -1.09502 0.00453 +H 0.58441 0.43905 -0.88086 +H 0.58856 0.43925 0.88994 +H 2.89560 -0.53269 -0.88089 +H 2.89979 -0.53404 0.87827 + +19 +-1768.13 +C 1.15753 -0.29563 -0.00607 +C 2.67908 -0.30183 0.00635 +C 3.24311 1.12287 0.03108 +C 4.77963 1.16346 -0.01288 +C 5.27649 2.60520 -0.10271 +N 5.35285 0.51984 1.16947 +H 0.77535 -1.32055 -0.02569 +H 0.77464 0.22686 -0.88800 +H 0.76102 0.19833 0.88615 +H 3.04317 -0.82919 -0.88294 +H 3.02178 -0.86423 0.88201 +H 2.87862 1.64388 0.92639 +H 2.84813 1.67340 -0.83245 +H 5.12511 0.62077 -0.90044 +H 4.95820 3.19656 0.76419 +H 4.88706 3.09336 -1.00325 +H 6.37075 2.64282 -0.15414 +H 5.05430 1.01344 2.01012 +H 6.36897 0.59611 1.14364 + +15 +-1506.3 +C 1.15143 -0.33626 0.03655 +C 2.66476 -0.19038 0.04845 +C 3.08766 1.27431 -0.06362 +C 4.60928 1.41680 -0.04852 +C 5.00923 2.82649 -0.15392 +N 5.32703 3.93900 -0.23688 +H 0.87169 -1.39087 0.12289 +H 0.72718 0.05263 -0.89463 +H 0.69840 0.20495 0.87333 +H 3.08786 -0.76500 -0.78373 +H 3.06003 -0.62209 0.97531 +H 2.65306 1.84738 0.76562 +H 2.68362 1.70448 -0.98915 +H 5.04436 0.85081 -0.88029 +H 5.01372 0.99117 0.87710 + +19 +-1760.25 +C 0.99198 -0.09363 0.00493 +C 2.51187 -0.04863 0.00974 +C 3.03009 1.38984 0.00871 +C 4.55969 1.42645 0.00634 +N 5.01966 2.81620 0.01259 +C 6.47509 2.88572 0.01641 +H 0.64336 -1.13126 0.01181 +H 0.58814 0.39446 -0.88774 +H 0.58168 0.40840 0.88686 +H 2.89003 -0.58247 -0.87005 +H 2.88400 -0.57756 0.89508 +H 2.64550 1.91560 0.89166 +H 2.64529 1.91682 -0.87387 +H 4.93392 0.91316 -0.88721 +H 4.94094 0.89731 0.88798 +H 4.65736 3.29043 0.83992 +H 6.89476 2.42125 -0.88104 +H 6.89792 2.40198 0.90247 +H 6.78896 3.93362 0.02263 + +12 +-1387.27 +C -0.76009 1.16941 -0.00152 +C 0.63259 1.24520 -0.00065 +C 1.39475 0.07683 0.00101 +C 0.76395 -1.16753 0.00157 +C -0.62884 -1.24335 0.00053 +C -1.39085 -0.07505 -0.00112 +H -1.35392 2.07920 -0.00294 +H 1.12385 2.21418 -0.00107 +H 2.47974 0.13596 0.00182 +H 1.35778 -2.07744 0.00300 +H -1.12001 -2.21243 0.00093 +H -2.47596 -0.13412 -0.00194 + +19 +-1760.97 +C 3.23402 -1.15233 -0.04424 +C 2.42662 -0.12603 0.74164 +C 2.92385 1.32859 0.58565 +C 1.95542 2.26146 1.32331 +N 4.29599 1.45751 1.09835 +C 4.88064 2.77084 0.85449 +H 2.74349 -2.12960 0.00522 +H 4.24164 -1.27246 0.36369 +H 3.31523 -0.86690 -1.09778 +H 2.41919 -0.41295 1.80120 +H 1.38677 -0.18331 0.39573 +H 2.90707 1.57789 -0.48275 +H 2.00209 2.10885 2.40747 +H 0.92205 2.08006 1.00532 +H 2.17122 3.31419 1.11635 +H 4.88956 0.76149 0.64943 +H 4.38927 3.55109 1.44237 +H 4.84783 3.03811 -0.20640 +H 5.93167 2.75838 1.16256 + +14 +-1348.49 +C 0.95031 -0.00944 -0.08294 +C 2.42704 0.03191 0.14013 +C 3.15872 1.14887 0.02830 +C 4.61574 1.11036 0.26699 +N 5.34094 2.17880 0.16122 +N 6.65252 1.95707 0.40871 +H 0.71534 -0.70563 -0.89387 +H 0.54354 0.97196 -0.34696 +H 0.44591 -0.35513 0.82455 +H 2.89651 -0.91204 0.40749 +H 2.73443 2.11144 -0.23293 +H 5.04499 0.12839 0.54034 +H 7.13386 2.85704 0.48478 +H 7.09550 1.49458 -0.38945 + +14 +-1377.47 +C 0.86916 0.08904 -0.04643 +C 2.35047 0.04591 -0.23712 +C 3.18617 0.98118 0.23888 +C 4.65682 0.91410 0.02354 +N 5.28985 -0.16999 -0.49880 +N 5.42254 1.90680 0.35367 +H 0.53578 -0.80885 0.48275 +H 0.36909 0.12101 -1.01921 +H 0.55043 0.96316 0.53023 +H 2.72816 -0.79200 -0.81674 +H 2.81333 1.83701 0.79004 +H 4.92430 -1.06929 -0.21462 +H 6.29312 -0.09565 -0.36375 +H 4.87168 2.68337 0.72901 + +14 +-1343.55 +C 1.02133 0.06854 0.07610 +C 2.50460 -0.08525 -0.01550 +C 3.14834 -1.25179 0.13794 +C 3.28275 1.15607 -0.29622 +N 4.57200 1.19628 -0.42727 +N 5.04323 2.44134 -0.67164 +H 0.75787 0.76274 0.88074 +H 0.52426 -0.88530 0.28207 +H 0.61867 0.45836 -0.86448 +H 2.61240 -2.17265 0.34156 +H 4.23048 -1.31927 0.06064 +H 2.66887 2.07216 -0.39212 +H 6.01538 2.37108 -0.98416 +H 5.09579 2.97703 0.19882 + +14 +-1374.26 +C 0.97192 -0.00512 -0.06470 +C 2.46701 -0.03509 -0.07227 +C 3.17719 -1.17404 -0.10566 +C 3.19237 1.27217 0.00010 +N 2.71796 2.32531 0.71619 +N 4.29612 1.49558 -0.64372 +H 0.59891 0.65291 -0.85641 +H 0.59620 0.35736 0.89739 +H 0.54419 -0.99894 -0.23479 +H 2.68630 -2.14172 -0.14246 +H 4.26209 -1.18133 -0.06094 +H 1.71655 2.42584 0.79956 +H 3.19776 3.18446 0.46899 +H 4.56471 0.66980 -1.18572 + +14 +-1343.91 +C 1.12075 -0.00811 0.11370 +C 2.63087 0.03563 0.04971 +C 3.30082 -1.30053 -0.01021 +C 4.22427 -1.64621 0.89390 +N 3.18122 1.21219 0.00398 +N 4.52557 1.27079 -0.11322 +H 0.74543 0.84068 0.69371 +H 0.77789 -0.93248 0.58602 +H 0.71851 0.04805 -0.90248 +H 2.95385 -1.98835 -0.77180 +H 4.53936 -0.95564 1.67122 +H 4.68809 -2.62638 0.87098 +H 4.81847 2.23683 -0.26597 +H 4.86614 0.72907 -0.90868 + +16 +-1485.53 +C 0.93340 -0.07183 -0.06859 +C 2.45230 0.03580 -0.00695 +C 3.11017 -0.75231 -1.13297 +C 2.84993 1.48843 -0.12004 +N 3.49874 2.06838 0.83912 +N 3.77272 3.36595 0.57659 +H 0.47095 0.50596 0.73863 +H 0.61205 -1.11348 0.03189 +H 0.54304 0.31661 -1.01541 +H 2.80170 -0.35343 0.95760 +H 2.79251 -0.38699 -2.11512 +H 2.85621 -1.81477 -1.06483 +H 4.20006 -0.65938 -1.08486 +H 2.56634 2.01775 -1.04941 +H 4.46133 3.70400 1.25495 +H 2.94697 3.94749 0.74446 + +16 +-1517.77 +C 0.96555 -0.05712 -0.06997 +C 2.48724 0.04251 -0.04747 +C 3.11753 -0.81059 -1.14391 +C 2.91255 1.50077 -0.16960 +N 2.82232 2.15264 -1.35899 +N 3.33379 2.16813 0.85485 +H 0.52357 0.56390 0.71694 +H 0.64144 -1.09051 0.09172 +H 0.55300 0.28136 -1.02670 +H 2.84182 -0.33627 0.91913 +H 2.75110 -0.53122 -2.13773 +H 2.88886 -1.87019 -0.98845 +H 4.20686 -0.69561 -1.14803 +H 2.10444 1.85647 -2.00715 +H 2.89715 3.15922 -1.25218 +H 3.35138 1.57590 1.69120 + +12 +-1191.43 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.06642 -0.05904 -0.09053 +N 5.62403 1.09991 -0.01416 +N 6.97453 1.05554 -0.13480 +H 0.60595 1.02086 0.01168 +H 0.60591 -0.52053 0.87824 +H 0.60593 -0.50030 -0.88993 +H 5.57148 -1.02900 -0.23293 +H 7.34920 2.00541 -0.07174 +H 7.40931 0.53713 0.63215 + +12 +-1221.66 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.07041 -0.01847 -0.02652 +N 5.71291 -1.19787 -0.14806 +N 5.63177 1.12688 0.08719 +H 0.60597 1.02087 0.01169 +H 0.60595 -0.52055 0.87825 +H 0.60595 -0.50031 -0.88993 +H 5.23157 -2.01242 0.20823 +H 6.68950 -1.13900 0.11450 +H 4.92835 1.86944 0.15918 + +14 +-1491.18 +C 1.46969 -0.26019 -0.00065 +C 0.43927 -1.35524 0.00356 +C -0.88326 -1.12172 0.01977 +C -1.47622 0.25997 0.03545 +C -0.44595 1.35500 0.01932 +C 0.87658 1.12149 0.00311 +H 2.11127 -0.37332 0.88044 +H 2.10245 -0.37210 -0.88821 +H 0.80534 -2.37798 -0.00712 +H -1.57755 -1.95724 0.02209 +H -2.12998 0.37523 -0.83633 +H -2.09662 0.36967 0.93202 +H -0.81208 2.37781 0.02144 +H 1.57075 1.95708 -0.00777 + +16 +-1489.15 +C 2.11552 -0.24812 1.45412 +C 2.44622 0.11336 0.01810 +C 2.99713 1.52406 -0.06206 +C 2.00946 2.66758 0.01629 +N 4.28974 1.66438 -0.14581 +N 4.74856 2.93472 -0.17410 +H 1.73583 -1.27268 1.51179 +H 1.35419 0.42223 1.86602 +H 3.00293 -0.17388 2.09140 +H 1.55247 0.04332 -0.61049 +H 3.18805 -0.58749 -0.38078 +H 0.98610 2.29487 -0.07872 +H 2.19042 3.38135 -0.79171 +H 2.11129 3.16956 0.98233 +H 5.74091 2.92558 -0.42429 +H 4.72305 3.34649 0.76213 + +16 +-1483.47 +C 3.70450 -1.13189 -0.94567 +C 3.01334 -0.29273 0.11984 +C 3.27108 1.20063 -0.04723 +C 4.71400 1.53850 0.21932 +N 5.44597 2.06672 -0.70901 +N 6.71393 2.29917 -0.30325 +H 3.43113 -2.18589 -0.83076 +H 4.79377 -1.05894 -0.86532 +H 3.41075 -0.81275 -1.95069 +H 3.34445 -0.62667 1.10988 +H 1.93363 -0.47240 0.06253 +H 2.67056 1.75540 0.68215 +H 2.98567 1.53820 -1.04939 +H 5.10148 1.31815 1.23140 +H 7.12586 3.01737 -0.90550 +H 7.29299 1.47413 -0.48473 + +16 +-1518.14 +C 1.81944 -0.70029 -0.37213 +C 3.31415 -0.50494 -0.17965 +C 3.66448 0.96535 0.02875 +C 5.15000 1.12004 0.26691 +N 5.63076 1.09353 1.53664 +N 5.98443 1.24042 -0.71194 +H 1.59234 -1.75990 -0.52414 +H 1.46064 -0.14664 -1.24530 +H 1.26360 -0.35656 0.50581 +H 3.84785 -0.89560 -1.05468 +H 3.64902 -1.09659 0.68109 +H 3.12335 1.36961 0.89178 +H 3.37936 1.55578 -0.84927 +H 5.11594 0.55561 2.22178 +H 6.63545 0.95316 1.56620 +H 5.48701 1.23878 -1.60863 + +17 +-1610.85 +C 1.06282 -0.30184 -0.04402 +C 2.57370 -0.26136 -0.21733 +C 3.17774 0.98268 0.43921 +N 4.62811 1.00394 0.22308 +C 5.33935 1.84392 1.18036 +C 5.39031 0.34055 1.27648 +H 0.65274 -1.20268 -0.50998 +H 0.59188 0.56825 -0.51236 +H 0.78978 -0.31249 1.01540 +H 2.81203 -0.27638 -1.28754 +H 3.00563 -1.16804 0.22407 +H 2.90024 1.00937 1.50153 +H 2.74642 1.87985 -0.02215 +H 4.76823 2.39249 1.91950 +H 6.21304 2.35877 0.79771 +H 6.29574 -0.15955 0.95493 +H 4.85298 -0.14959 2.07790 + +15 +-1464.77 +C 1.59402 0.29055 -1.71819 +C 2.31405 -0.21223 -0.70614 +C 2.97475 0.60086 0.36895 +N 4.40385 0.27560 0.42710 +C 5.26687 1.29161 -0.17042 +C 5.15535 1.14689 1.32499 +H 1.14518 -0.36755 -2.45630 +H 1.44281 1.35831 -1.83756 +H 2.43731 -1.29084 -0.63195 +H 2.51350 0.32866 1.32629 +H 2.77924 1.67160 0.22019 +H 4.81358 2.15281 -0.64487 +H 6.16266 0.92071 -0.65284 +H 5.97653 0.67701 1.85306 +H 4.61862 1.90297 1.88384 + +13 +-1307.46 +C 4.75783 -2.15725 -0.67981 +C 4.20039 -1.16974 -0.28079 +C 3.51539 0.03696 0.20779 +N 4.42394 1.18853 0.17316 +C 4.37294 1.94526 -1.07510 +C 3.73338 2.47424 0.18364 +H 5.26089 -3.02763 -1.03099 +H 3.20192 -0.12538 1.24587 +H 2.59776 0.19410 -0.37474 +H 3.73667 1.58808 -1.87541 +H 5.31094 2.38329 -1.39418 +H 4.23816 3.27427 0.71164 +H 2.65262 2.48690 0.25114 + +17 +-1613.17 +C 1.32206 0.28720 0.13714 +C 2.80230 -0.00040 -0.12466 +C 2.95067 -0.84005 -1.39568 +N 3.51512 1.27445 -0.30480 +C 3.95788 1.88434 0.94697 +C 4.93713 1.20640 0.02478 +H 1.18759 0.86684 1.05684 +H 0.76263 -0.64766 0.25130 +H 0.86870 0.84962 -0.68702 +H 3.19360 -0.58396 0.72017 +H 2.55395 -0.31684 -2.27317 +H 2.40796 -1.78652 -1.29730 +H 4.00128 -1.08072 -1.59137 +H 3.70581 1.40010 1.88208 +H 3.94637 2.96713 0.97012 +H 5.58723 1.83129 -0.57480 +H 5.35892 0.25582 0.32560 + +19 +-1762.03 +C 1.00078 -0.12915 0.01509 +C 2.52027 -0.04548 0.01575 +C 2.99379 1.40800 -0.00905 +N 4.45636 1.45802 0.00094 +C 4.93157 2.84071 -0.02536 +C 6.45159 2.86866 -0.02557 +H 0.67785 -1.17399 0.03796 +H 0.58377 0.33643 -0.88355 +H 0.58048 0.37624 0.89033 +H 2.90797 -0.58514 -0.85726 +H 2.90616 -0.55269 0.90850 +H 2.59713 1.93218 0.86872 +H 2.60392 1.90379 -0.90595 +H 4.82209 0.95345 -0.80643 +H 4.56743 3.38220 0.85479 +H 4.56410 3.35656 -0.91983 +H 6.85801 2.37955 0.86632 +H 6.80862 3.90409 -0.03356 +H 6.85919 2.36580 -0.90949 + +17 +-1622.6 +C 0.94774 -0.09093 -0.10355 +C 2.47213 -0.01184 0.07580 +C 2.87005 -0.78611 1.34305 +N 3.12074 -0.66278 -1.06720 +C 2.89727 1.44066 0.07045 +C 3.49495 2.12907 1.05434 +H 0.61809 0.41334 -1.02074 +H 0.42630 0.38367 0.73698 +H 0.60428 -1.13114 -0.15887 +H 2.39836 -0.35978 2.23683 +H 3.95573 -0.77872 1.49992 +H 2.55625 -1.83581 1.28472 +H 2.75333 -0.27762 -1.93483 +H 2.87993 -1.65201 -1.07832 +H 2.68752 1.98594 -0.85012 +H 3.75386 1.68143 2.00722 +H 3.75241 3.17464 0.91490 + +15 +-1466.65 +C 0.98559 -0.01989 -0.03570 +C 2.52000 0.00000 0.00000 +C 3.02128 -0.74195 1.24464 +N 3.03795 -0.68561 -1.18547 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +H 0.59585 0.49216 -0.92379 +H 0.56327 0.48633 0.84044 +H 0.59759 -1.04492 -0.04437 +H 2.66645 -0.25922 2.16311 +H 4.11735 -0.75757 1.29133 +H 2.67219 -1.78115 1.26146 +H 2.71211 -0.19898 -2.01897 +H 2.65173 -1.62551 -1.23377 +H 3.76352 3.48420 -0.00318 + +14 +-1489.21 +C 0.33286 -1.44346 0.05101 +C -1.12693 -0.95738 -0.04637 +C -1.31719 0.53276 -0.00322 +C -0.29173 1.39495 0.01296 +C 1.07439 0.93934 -0.01529 +C 1.37855 -0.36525 0.00409 +H 0.52410 -2.15546 -0.76135 +H 0.46094 -2.00441 0.98539 +H -1.70610 -1.41017 0.76765 +H -1.56658 -1.33184 -0.97934 +H -2.33636 0.90807 0.00812 +H -0.46734 2.46642 0.03964 +H 1.85756 1.69154 -0.04469 +H 2.41919 -0.67582 -0.00735 + +19 +-1753.9 +C 0.96885 -0.13361 0.00804 +C 2.50141 -0.00366 -0.00507 +C 3.02424 -0.81114 -1.20538 +N 2.93953 1.41424 -0.05379 +C 2.42662 2.19185 1.08108 +C 4.40154 1.54135 -0.08679 +H 0.53559 0.24844 0.93776 +H 0.66595 -1.18425 -0.06635 +H 0.51622 0.40459 -0.83229 +H 2.88561 -0.47566 0.90947 +H 2.75540 -0.33349 -2.15404 +H 2.60143 -1.82215 -1.20886 +H 4.11159 -0.93021 -1.17323 +H 1.33723 2.28625 1.04066 +H 2.80715 3.22062 1.05025 +H 2.71009 1.75225 2.04266 +H 4.81717 1.13971 -1.01592 +H 4.87736 1.03746 0.76213 +H 4.70051 2.59618 -0.06875 + +17 +-1621.45 +C 1.11946 0.01137 0.30622 +C 2.50763 0.07265 -0.33728 +C 2.60095 -0.81267 -1.59822 +N 2.38883 -2.23094 -1.30986 +C 2.83843 1.50727 -0.68857 +C 3.87817 2.18502 -0.18545 +H 1.06296 0.67138 1.17940 +H 0.88644 -1.00236 0.64791 +H 0.33773 0.31818 -0.39755 +H 3.23577 -0.29424 0.39942 +H 3.58919 -0.69738 -2.05980 +H 1.85987 -0.49302 -2.34024 +H 3.10183 -2.55463 -0.65720 +H 2.52094 -2.76941 -2.16514 +H 2.17734 2.00823 -1.39434 +H 4.56519 1.73425 0.52444 +H 4.06151 3.21533 -0.47407 + +15 +-1466.65 +C 0.99106 -0.01079 0.07637 +C 2.52000 0.00000 0.00000 +C 2.98583 -0.77053 -1.25499 +N 4.43640 -0.98653 -1.28830 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +H 0.63860 0.51152 0.97323 +H 0.61008 -1.03698 0.11664 +H 0.54176 0.48335 -0.79308 +H 2.89975 -0.51973 0.88931 +H 2.68882 -0.23262 -2.16408 +H 2.50178 -1.75349 -1.28591 +H 4.90916 -0.08323 -1.23300 +H 4.69541 -1.38758 -2.18869 +H 3.75412 3.48805 0.00542 + +19 +-1767.95 +C 1.03149 -0.11889 0.43180 +C 2.52974 0.02616 0.66878 +C 3.07400 1.43503 0.36925 +N 2.47056 2.44067 1.24628 +C 4.60540 1.45058 0.52903 +C 5.24086 2.78520 0.15784 +H 0.73167 -1.16359 0.56252 +H 0.76356 0.18575 -0.58444 +H 0.45171 0.48061 1.13951 +H 3.04617 -0.69921 0.02721 +H 2.75603 -0.25702 1.70488 +H 2.82980 1.69623 -0.66733 +H 2.61201 2.17798 2.22110 +H 1.46262 2.47040 1.10169 +H 5.04120 0.67467 -0.11345 +H 4.88384 1.19690 1.56006 +H 4.97773 3.07233 -0.86571 +H 6.33097 2.71131 0.21898 +H 4.92337 3.58384 0.83414 + +17 +-1621.99 +C 1.56007 -0.50149 0.87622 +C 3.02757 -0.08882 0.86727 +C 3.28611 1.26345 0.17396 +N 2.58583 2.35923 0.84500 +C 4.73323 1.67055 0.07075 +C 5.81185 1.02374 0.53513 +H 1.45930 -1.51744 1.27256 +H 1.14079 -0.48952 -0.13495 +H 0.96023 0.15916 1.50983 +H 3.59150 -0.87342 0.34702 +H 3.39206 -0.06858 1.90217 +H 2.90158 1.20008 -0.85183 +H 2.83532 2.35178 1.83309 +H 1.58196 2.19735 0.80575 +H 4.90163 2.61047 -0.45574 +H 5.74649 0.08329 1.07073 +H 6.80445 1.43897 0.38675 + +15 +-1465.19 +C 0.97620 -0.10520 -0.03733 +C 2.49001 -0.00749 0.09602 +C 3.02739 1.43282 0.00000 +N 2.55898 2.26590 1.10446 +C 4.47139 1.43282 0.00000 +C 5.66155 1.43282 0.00000 +H 0.66998 -1.15594 -0.06005 +H 0.63161 0.36705 -0.96310 +H 0.46452 0.36881 0.80580 +H 2.94193 -0.61373 -0.69957 +H 2.79707 -0.46913 1.04324 +H 2.67042 1.88048 -0.93506 +H 2.85744 1.84844 1.98430 +H 1.54282 2.27899 1.12129 +H 6.72682 1.44228 0.00292 + +19 +-1754.9 +C 0.93899 -0.12997 -0.04741 +C 2.44607 -0.22414 0.14314 +C 3.14137 1.07698 -0.27441 +N 4.59098 1.06960 -0.01103 +C 5.30127 0.11366 -0.86300 +C 5.14100 2.41285 -0.21602 +H 0.45972 -1.06752 0.25211 +H 0.68887 0.05967 -1.09586 +H 0.51516 0.67676 0.55929 +H 2.81320 -1.07020 -0.44760 +H 2.66122 -0.44218 1.19730 +H 2.68323 1.89222 0.30147 +H 2.93978 1.28524 -1.33356 +H 5.00993 -0.91594 -0.63377 +H 6.38155 0.16546 -0.68260 +H 5.12433 0.29842 -1.92879 +H 4.66324 3.13295 0.45775 +H 5.00677 2.76135 -1.24659 +H 6.21123 2.43177 0.01850 + +8 +-963.04 +C 0.96921 0.01035 -0.00000 +C 2.31404 0.00000 0.00000 +C 3.01704 -1.21763 0.00000 +N 3.59255 -2.21444 0.00000 +C 3.03753 1.22613 0.00000 +N 3.60757 2.23629 -0.00000 +H 0.40604 0.94050 -0.00000 +H 0.39144 -0.91083 0.00000 + +14 +-1361.99 +C 1.03488 -0.23256 -0.83978 +C 2.17464 -0.18373 -0.13764 +C 3.08526 1.00078 -0.06315 +N 4.35495 0.60120 -0.62086 +C 5.50598 1.27132 -0.37629 +N 6.60186 1.12208 -1.02605 +H 0.42139 -1.12927 -0.83785 +H 0.68477 0.61197 -1.42619 +H 2.47406 -1.05596 0.44128 +H 3.19710 1.30258 0.98592 +H 2.68652 1.85468 -0.62166 +H 4.29895 0.07257 -1.48254 +H 5.45080 1.98568 0.46299 +H 6.47895 0.40958 -1.74825 + +14 +-1370.83 +C 0.68478 0.09429 0.03865 +C 2.16649 -0.08997 0.10111 +C 3.04656 0.91424 -0.00109 +N 4.41190 0.80290 0.05019 +C 5.37540 1.76585 -0.04754 +N 5.25788 3.03377 -0.21963 +H 0.27330 -0.47727 -0.79894 +H 0.40216 1.14368 -0.09236 +H 0.22509 -0.26971 0.96263 +H 2.51555 -1.10993 0.23792 +H 2.68933 1.93169 -0.13818 +H 4.74743 -0.14641 0.18211 +H 6.39004 1.34026 0.04042 +H 4.26980 3.28242 -0.28445 + +16 +-1632.17 +C 0.41535 1.37339 0.32359 +C 1.38638 0.38264 -0.31302 +C 1.05057 -1.05855 0.07994 +C -0.42107 -1.35121 0.04208 +C -1.35659 -0.39418 -0.04279 +C -1.03173 1.07075 -0.07384 +H 0.67276 2.39668 0.02736 +H 0.51332 1.32472 1.41582 +H 2.41421 0.61648 -0.01330 +H 1.34267 0.48433 -1.40496 +H 1.41724 -1.26111 1.09336 +H 1.57610 -1.74369 -0.59510 +H -0.72169 -2.39549 0.08233 +H -2.40682 -0.67190 -0.08811 +H -1.22384 1.44573 -1.08612 +H -1.70670 1.60814 0.60160 + +14 +-1371.88 +C 0.98517 -0.29962 0.15470 +C 2.48861 -0.31523 0.02300 +C 3.13956 -1.49057 0.02805 +N 3.16047 0.88919 -0.10048 +C 2.68254 2.16239 -0.12691 +N 3.38597 3.23318 -0.24709 +H 0.68532 0.25351 1.05097 +H 0.56632 -1.30848 0.23770 +H 0.52857 0.17186 -0.72189 +H 2.60885 -2.43312 0.12516 +H 4.21897 -1.55122 -0.06393 +H 4.16516 0.79363 -0.18409 +H 1.58783 2.24874 -0.03463 +H 4.37750 2.99934 -0.32233 + +12 +-1246.59 +C 0.93362 0.09381 -0.01805 +C 2.43016 -0.01124 -0.01941 +C 3.07351 -1.18860 -0.10545 +N 2.54215 -2.45186 -0.19072 +C 3.19580 1.19363 0.05782 +N 3.81328 2.17185 0.12562 +H 0.60331 1.13765 -0.06134 +H 0.51819 -0.34668 0.89427 +H 0.50507 -0.41832 -0.88602 +H 4.16507 -1.21266 -0.12274 +H 1.57241 -2.53898 0.10333 +H 3.13763 -3.18539 0.19027 + +18 +-1640.73 +C 0.91254 -0.09791 0.04189 +C 2.44472 -0.09370 0.09197 +C 2.91844 -0.78551 1.37917 +N 2.97080 -0.86841 -1.04914 +C 2.97631 1.37054 0.01741 +N 4.42371 1.43710 -0.23458 +H 0.54045 0.36524 -0.87931 +H 0.49196 0.45971 0.88652 +H 0.51324 -1.11789 0.08505 +H 2.57928 -0.23650 2.26506 +H 4.01047 -0.85666 1.43195 +H 2.52141 -1.80508 1.45168 +H 3.97076 -0.64146 -1.10634 +H 2.59626 -0.47339 -1.91201 +H 2.74463 1.90681 0.94536 +H 2.47584 1.90342 -0.80013 +H 4.92122 1.01717 0.55017 +H 4.71054 2.41529 -0.25574 + +16 +-1510.68 +C 1.04317 -0.50698 0.50110 +C 2.30544 -0.27090 -0.32700 +C 2.81984 -1.58319 -0.91187 +N 1.99718 0.66052 -1.39977 +C 2.90566 1.41173 -2.08157 +N 4.13027 1.65223 -1.79078 +H 0.67003 0.43611 0.91356 +H 1.24707 -1.18498 1.33544 +H 0.24228 -0.94295 -0.10520 +H 3.06571 0.15337 0.33809 +H 2.08533 -2.03289 -1.58954 +H 3.03697 -2.30507 -0.11766 +H 3.74064 -1.42410 -1.48265 +H 1.13705 0.45944 -1.90037 +H 2.47591 1.85704 -2.99531 +H 4.38021 1.19362 -0.91454 + +10 +-1105.98 +C 0.99147 -0.02380 0.01319 +C 2.52000 0.00000 0.00000 +C 3.02333 -0.76843 -1.14793 +N 3.40764 -1.39940 -2.04381 +C 3.00202 1.36117 0.00000 +N 3.38623 2.44616 0.00000 +H 0.59682 0.50812 0.88665 +H 0.61410 -1.05236 0.04788 +H 0.57184 0.45224 -0.88171 +H 2.86689 -0.49436 0.91617 + +18 +-1636.46 +C 1.25429 -0.17054 0.41145 +C 2.54925 0.11564 -0.35965 +C 2.59007 -0.65195 -1.69495 +N 2.52552 -2.10199 -1.49891 +C 2.67342 1.63379 -0.58562 +N 3.95448 2.00222 -1.18456 +H 1.22986 0.39277 1.35108 +H 1.16562 -1.23145 0.66735 +H 0.37282 0.11309 -0.17465 +H 3.39023 -0.21427 0.26550 +H 3.51193 -0.42389 -2.24111 +H 1.75055 -0.34691 -2.33037 +H 3.33674 -2.40158 -0.95923 +H 2.60596 -2.56077 -2.40596 +H 2.57464 2.16258 0.36943 +H 1.86502 1.98600 -1.23669 +H 4.71200 1.74261 -0.55242 +H 4.00168 3.01722 -1.27729 + +18 +-1637.73 +C 1.19463 -0.27782 0.93264 +C 2.64742 -0.33585 0.47894 +C 3.30129 1.05112 0.31297 +N 3.33454 1.78565 1.59187 +C 4.73985 0.91852 -0.25365 +N 5.69036 0.38185 0.72976 +H 0.75862 -1.28254 0.92040 +H 0.59959 0.35769 0.27076 +H 1.10745 0.10498 1.95471 +H 2.68245 -0.86013 -0.48371 +H 3.21528 -0.94840 1.18993 +H 2.71218 1.63759 -0.40265 +H 3.74433 1.16584 2.29180 +H 2.38094 1.95713 1.90514 +H 5.09432 1.90855 -0.56727 +H 4.73866 0.27823 -1.14244 +H 5.71331 1.04295 1.50808 +H 6.62521 0.40410 0.32525 + +16 +-1508.82 +C 1.78803 -1.07876 1.25008 +C 2.11121 -0.32823 -0.03469 +C 3.13866 0.78365 0.17951 +N 4.42362 0.22565 0.54830 +C 5.46060 0.93656 1.06689 +N 5.44916 2.11337 1.57678 +H 1.01551 -1.83118 1.06268 +H 1.41693 -0.39562 2.01984 +H 2.66918 -1.59410 1.64327 +H 1.18772 0.11444 -0.42561 +H 2.47278 -1.03802 -0.78838 +H 2.77080 1.46782 0.95347 +H 3.25013 1.35810 -0.74745 +H 4.69036 -0.60135 0.02093 +H 6.41079 0.37863 1.03138 +H 4.50304 2.49453 1.56172 + +12 +-1205.73 +C 0.91245 -0.32834 -0.09497 +C 2.24135 -0.18709 -0.05160 +C 2.84830 1.15816 -0.08741 +N 4.13088 1.32224 -0.04610 +N 4.45727 2.67455 -0.09271 +C 5.73705 2.83234 -0.04970 +H 0.46545 -1.31726 -0.06859 +H 0.23958 0.52125 -0.15682 +H 2.91580 -1.03279 0.01022 +H 2.15196 2.01400 -0.15095 +H 6.16527 3.84582 -0.07748 +H 6.44660 1.98982 0.01502 + +14 +-1332.39 +C 1.55775 -0.58294 -1.12157 +C 2.20539 -0.10176 -0.05173 +C 2.93034 1.21086 -0.01004 +N 4.33727 0.98616 0.32768 +N 5.07619 2.10112 0.54781 +C 6.28324 1.84374 0.92826 +H 1.04585 -1.53955 -1.07387 +H 1.52105 -0.03928 -2.05942 +H 2.20585 -0.67851 0.87027 +H 2.46054 1.84181 0.75353 +H 2.85633 1.73776 -0.96915 +H 4.74452 0.40717 -0.41092 +H 6.97468 2.67407 1.13942 +H 6.67693 0.82166 1.06631 + +16 +-1603.59 +C 0.93277 0.06971 -0.20602 +C 2.40132 -0.03475 0.02767 +C 3.25550 -0.86792 -0.88662 +C 3.36900 0.63578 -0.91731 +C 4.56526 1.27016 -0.35819 +C 5.80242 1.18474 -0.86257 +H 0.54538 0.98847 0.24458 +H 0.41785 -0.77930 0.25364 +H 0.68464 0.08210 -1.27225 +H 2.63503 -0.05685 1.08665 +H 2.79038 -1.35417 -1.73693 +H 4.05757 -1.44601 -0.43983 +H 2.95685 1.14607 -1.78316 +H 4.41932 1.87450 0.53698 +H 6.00605 0.60363 -1.75540 +H 6.63456 1.69439 -0.38735 + +14 +-1351.27 +C 0.76938 0.11755 -0.02807 +C 2.23268 -0.22484 0.07415 +C 2.62010 -1.67600 -0.07418 +N 3.07842 0.74103 0.27800 +N 4.39941 0.31536 0.35089 +C 5.18638 1.31655 0.55751 +H 0.61254 1.19278 0.09511 +H 0.21806 -0.41590 0.75118 +H 0.39452 -0.18866 -1.00862 +H 1.72922 -2.29530 -0.20996 +H 3.14552 -2.01346 0.82339 +H 3.26652 -1.79695 -0.94775 +H 6.27135 1.15239 0.64154 +H 4.82725 2.35493 0.65774 + +16 +-1480.12 +C 0.91879 -0.20850 -0.15810 +C 2.44405 -0.11206 -0.19628 +C 2.99677 -0.95394 -1.34625 +N 2.83280 1.29946 -0.34659 +N 4.15861 1.56552 -0.24965 +C 4.45050 2.79982 -0.49673 +H 0.50889 0.36307 0.68205 +H 0.60035 -1.24940 -0.03587 +H 0.46823 0.17509 -1.08054 +H 2.83748 -0.49551 0.75307 +H 2.64041 -0.59085 -2.31682 +H 2.68387 -1.99878 -1.24367 +H 4.09189 -0.93960 -1.36038 +H 2.29793 1.85879 0.32284 +H 5.50035 3.12892 -0.44802 +H 3.70118 3.56394 -0.76628 + +16 +-1481.64 +C 1.94518 -0.90730 1.05660 +C 2.74810 -0.38217 -0.11771 +C 2.81334 1.11936 -0.06849 +N 3.95361 1.72381 0.04255 +N 3.84869 3.07387 0.06447 +C 5.10848 3.79340 0.21840 +H 1.89036 -1.99962 1.02356 +H 0.92389 -0.51247 1.04226 +H 2.40167 -0.61332 2.00733 +H 2.26569 -0.66748 -1.05794 +H 3.75980 -0.80023 -0.10523 +H 1.85393 1.66433 -0.13249 +H 3.36881 3.43016 -0.76546 +H 5.61600 3.49582 1.14120 +H 4.91642 4.86909 0.27129 +H 5.77375 3.60287 -0.62967 + +14 +-1346.96 +C 0.84890 -0.38999 0.09299 +C 2.35421 -0.20686 0.07199 +C 2.69348 1.23557 -0.17550 +N 3.33103 1.59158 -1.24293 +N 3.53245 2.96734 -1.25674 +C 4.20050 3.31626 -2.30363 +H 0.59405 -1.43751 0.27961 +H 0.40430 -0.09179 -0.86204 +H 0.38966 0.21989 0.87790 +H 2.80318 -0.83416 -0.70516 +H 2.78002 -0.49332 1.03909 +H 2.37462 1.96662 0.58927 +H 4.44678 4.37634 -2.46869 +H 4.55010 2.59637 -3.06335 + +16 +-1509.69 +C 0.87084 -0.41189 -0.36959 +C 1.65337 0.46378 0.59191 +C 2.96354 0.89322 -0.03671 +N 3.02570 1.96750 -0.76075 +N 4.10750 0.16568 0.10331 +C 4.38867 -0.74776 1.17925 +H -0.09751 -0.68283 0.06224 +H 1.41677 -1.33484 -0.59359 +H 0.69021 0.10571 -1.31775 +H 1.83560 -0.07247 1.52734 +H 1.06821 1.35630 0.83965 +H 2.10536 2.41619 -0.80971 +H 4.91145 0.66157 -0.27201 +H 4.32589 -0.24000 2.14592 +H 5.40066 -1.14794 1.06984 +H 3.69202 -1.59161 1.16964 + +16 +-1478.64 +C 0.98537 -0.22515 0.12074 +C 2.50122 -0.13816 0.21366 +C 2.97794 1.31328 0.16228 +N 4.43986 1.37214 0.24630 +N 4.96982 2.61769 0.19570 +C 6.25735 2.63444 0.29471 +H 0.66133 -1.26876 0.17600 +H 0.62731 0.19201 -0.82554 +H 0.50992 0.32274 0.93995 +H 2.94208 -0.71044 -0.61215 +H 2.83172 -0.60974 1.14747 +H 2.54052 1.87542 0.99560 +H 2.64266 1.78044 -0.77151 +H 4.84090 0.75663 -0.46566 +H 6.79072 3.59719 0.26249 +H 6.87564 1.72759 0.41794 + +17 +-1613.97 +C 3.05679 -1.07413 -0.51763 +C 2.48445 0.20705 0.07138 +N 3.51686 1.24702 0.08931 +C 3.47660 2.14057 -1.06708 +C 2.97448 2.58753 0.28583 +C 3.75616 3.56716 1.09100 +H 2.30203 -1.86675 -0.49875 +H 3.92279 -1.42168 0.05560 +H 3.36803 -0.92920 -1.55738 +H 2.16476 0.01025 1.10169 +H 1.58649 0.49363 -0.49196 +H 2.75472 1.94669 -1.85071 +H 4.43851 2.50086 -1.41129 +H 1.90602 2.69965 0.42856 +H 4.83697 3.44830 0.95767 +H 3.52965 3.44641 2.15522 +H 3.48920 4.58837 0.80110 + +17 +-1610.87 +C 2.34665 -0.44867 -1.38133 +C 2.41639 0.15879 0.01316 +N 3.29908 1.32788 0.02234 +C 2.60378 2.53509 -0.50225 +C 3.25931 3.32545 0.64456 +C 3.29944 1.96461 1.36670 +H 1.73093 -1.35436 -1.36585 +H 3.34293 -0.72717 -1.74221 +H 1.90225 0.24640 -2.10091 +H 2.82607 -0.59764 0.69397 +H 1.40214 0.38763 0.36480 +H 1.50688 2.51986 -0.45321 +H 2.90834 2.83671 -1.50869 +H 4.24729 3.73354 0.40157 +H 2.64837 4.10248 1.10950 +H 4.19908 1.77891 1.96015 +H 2.41680 1.77300 1.98947 + +17 +-1616.39 +C 1.15767 -0.23784 -0.01980 +C 2.67508 -0.25582 -0.11253 +N 3.22604 0.95244 0.49842 +C 4.68778 0.99977 0.41718 +C 5.33410 1.70378 -0.74177 +C 5.37454 2.31978 0.62587 +H 0.74127 -1.14492 -0.47073 +H 0.73873 0.62474 -0.54944 +H 0.82255 -0.19656 1.02246 +H 2.96894 -0.31620 -1.16638 +H 3.05704 -1.14784 0.39722 +H 2.92031 1.01296 1.46931 +H 5.20495 0.12916 0.81661 +H 4.69473 2.16480 -1.48518 +H 6.25127 1.28605 -1.14021 +H 6.31944 2.32111 1.15579 +H 4.76446 3.19900 0.80090 + +17 +-1621.33 +C 1.10920 0.16992 0.11056 +C 2.60908 -0.03118 -0.08090 +N 2.88348 -0.69245 -1.35279 +C 3.33712 1.28322 -0.09474 +C 3.84227 1.88829 1.19211 +C 4.81817 1.33828 0.18998 +H 0.90684 0.67063 1.06376 +H 0.58018 -0.78924 0.11494 +H 0.67983 0.79222 -0.68314 +H 2.98753 -0.66732 0.72778 +H 2.49814 -0.13847 -2.11560 +H 2.39418 -1.58525 -1.38024 +H 2.95343 1.96569 -0.84628 +H 3.70625 1.33933 2.11676 +H 3.78281 2.96493 1.30305 +H 5.41465 2.03802 -0.38363 +H 5.32894 0.41096 0.42402 + +14 +-1451.07 +C 1.03495 -0.00635 -0.05396 +C 2.52492 0.01603 -0.02029 +C 3.31467 -0.69139 -1.08690 +C 3.29744 0.81653 -1.04171 +C 4.48324 1.50454 -0.62144 +C 5.47509 2.08415 -0.27456 +H 0.63265 0.78077 0.59099 +H 0.66472 -0.96909 0.31150 +H 0.64258 0.14829 -1.06428 +H 2.90191 -0.03443 0.99559 +H 2.78029 -1.17699 -1.89554 +H 4.21706 -1.21218 -0.78488 +H 2.72723 1.31537 -1.81995 +H 6.35558 2.59861 0.03271 + +16 +-1487.82 +C 1.14158 0.10694 0.12980 +C 2.63341 -0.09586 -0.12416 +N 2.83895 -0.73586 -1.42258 +C 3.36341 1.22226 -0.12070 +C 3.73095 1.89647 1.17891 +N 4.75369 1.28168 0.34428 +H 0.97489 0.57155 1.10870 +H 0.60543 -0.84850 0.11716 +H 0.68897 0.76258 -0.62372 +H 3.03746 -0.75379 0.65465 +H 2.35997 -0.21182 -2.15029 +H 2.41591 -1.66113 -1.41085 +H 3.10483 1.85899 -0.95961 +H 3.51798 1.38885 2.11150 +H 3.72592 2.97821 1.22350 +H 5.27323 1.97172 -0.19969 + +17 +-1624.37 +C 0.97627 -0.19802 -0.25455 +C 2.45887 0.07070 0.00985 +N 3.29022 -0.73817 -0.87906 +C 2.81023 1.54015 -0.11151 +C 2.69115 2.19789 -1.46098 +C 3.21773 2.24957 0.95653 +H 0.34613 0.41011 0.40412 +H 0.73377 -1.25004 -0.06532 +H 0.69379 0.02432 -1.28960 +H 2.67188 -0.26316 1.03351 +H 2.99778 -0.59087 -1.84291 +H 3.11917 -1.72366 -0.68754 +H 1.66742 2.12431 -1.83988 +H 3.36736 1.73133 -2.18384 +H 2.94528 3.26287 -1.42023 +H 3.31803 1.79404 1.93716 +H 3.47554 3.30137 0.87799 + +17 +-1623.21 +C 0.86115 -0.29256 -0.03103 +C 2.38022 -0.12642 0.05360 +N 3.02738 -1.14221 -0.78625 +C 2.84411 1.28005 -0.38337 +C 2.34580 2.37793 0.51784 +C 1.58530 3.40102 0.10796 +H 0.34947 0.39521 0.64959 +H 0.56269 -1.30809 0.25148 +H 0.49351 -0.10229 -1.04506 +H 2.69440 -0.30129 1.09024 +H 2.72887 -1.02684 -1.75407 +H 2.70993 -2.06870 -0.50408 +H 2.53720 1.46695 -1.42061 +H 3.94098 1.31818 -0.37237 +H 2.64691 2.32806 1.56242 +H 1.26888 3.49985 -0.92583 +H 1.26482 4.16919 0.80552 + +15 +-1466.31 +C 0.95137 -0.01656 0.07356 +C 2.47484 -0.04114 -0.06061 +N 2.83809 -0.80235 -1.26378 +C 3.03156 1.39793 -0.09441 +C 4.50051 1.43921 0.01252 +C 5.69758 1.47870 0.10008 +H 0.65237 0.50495 0.98926 +H 0.54393 -1.03240 0.12534 +H 0.48149 0.49462 -0.77425 +H 2.88992 -0.56768 0.80757 +H 2.47076 -0.34115 -2.09469 +H 2.40972 -1.72615 -1.23169 +H 2.60819 1.97051 0.74045 +H 2.71380 1.90592 -1.01357 +H 6.76027 1.50524 0.17224 + +19 +-1754.89 +C 0.98359 -0.15730 0.72914 +C 2.49787 -0.02619 0.87802 +N 3.02367 1.29865 0.50084 +C 2.44519 2.36409 1.32641 +C 4.49428 1.34495 0.61028 +C 5.20599 0.50458 -0.44558 +H 0.68651 -1.20293 0.86252 +H 0.65377 0.16061 -0.26505 +H 0.44873 0.43006 1.48147 +H 2.93528 -0.79041 0.22656 +H 2.78069 -0.28078 1.90749 +H 1.36734 2.45666 1.15826 +H 2.86794 3.33871 1.05412 +H 2.62272 2.19999 2.39515 +H 4.82522 1.04201 1.61204 +H 4.83449 2.37832 0.46384 +H 5.04905 -0.56693 -0.29478 +H 6.28512 0.68524 -0.39700 +H 4.86812 0.76896 -1.45296 + +19 +-1763.55 +C 1.14979 -0.21374 -0.53859 +C 2.66798 -0.17633 -0.43376 +N 3.12417 1.21213 -0.37799 +C 4.56932 1.34029 -0.14882 +C 5.39482 0.82122 -1.32799 +C 4.88617 2.81990 0.08649 +H 0.80297 -1.24939 -0.60739 +H 0.80190 0.31816 -1.43011 +H 0.67999 0.24160 0.33909 +H 3.08493 -0.68713 -1.30811 +H 2.97746 -0.72254 0.46504 +H 2.62231 1.69640 0.36682 +H 4.85101 0.79007 0.75769 +H 5.08658 1.28992 -2.26882 +H 5.29978 -0.26313 -1.43935 +H 6.45855 1.03707 -1.17993 +H 4.61897 3.43132 -0.78306 +H 5.95474 2.96124 0.28080 +H 4.34026 3.20738 0.95405 + +17 +-1617.04 +C 1.77616 -1.32915 0.49564 +C 3.27303 -1.08274 0.60725 +N 3.64206 0.08734 -0.18645 +C 5.07188 0.36050 -0.08295 +C 5.40329 1.54547 -0.93587 +C 5.96189 2.67714 -0.48583 +H 1.49465 -2.20934 1.08245 +H 1.48086 -1.50813 -0.54358 +H 1.20377 -0.47538 0.87344 +H 3.80695 -1.96967 0.24718 +H 3.53357 -0.93201 1.66147 +H 3.13068 0.90204 0.15203 +H 5.65011 -0.49674 -0.44692 +H 5.35566 0.54040 0.96089 +H 5.17300 1.45514 -1.99569 +H 6.21278 2.81403 0.56111 +H 6.17695 3.49566 -1.16584 + +15 +-1459.54 +C 1.24453 -0.29438 -0.13067 +C 2.75534 -0.17595 -0.00131 +N 3.15265 1.22547 -0.10321 +C 4.59933 1.37309 0.02616 +C 4.95677 2.79576 -0.04076 +C 5.25159 3.95904 -0.09554 +H 0.94217 -1.34458 -0.06586 +H 0.89727 0.09739 -1.09276 +H 0.73293 0.25320 0.66813 +H 3.22655 -0.76291 -0.79791 +H 3.06624 -0.59668 0.96193 +H 2.70047 1.76831 0.63122 +H 5.10795 0.83389 -0.78118 +H 4.94506 0.95754 0.97987 +H 5.50809 4.99194 -0.15083 + +18 +-1632.24 +C 1.17707 -0.53822 0.16298 +C 2.65176 -0.79181 -0.10699 +N 3.38409 0.47375 -0.08645 +C 4.81395 0.25148 -0.35497 +C 5.60109 1.57601 -0.36240 +N 5.33977 2.39332 0.83079 +H 0.62342 -1.48295 0.14865 +H 0.74247 0.11806 -0.59891 +H 1.02580 -0.07412 1.14328 +H 2.75441 -1.27445 -1.08583 +H 3.04463 -1.47663 0.65358 +H 3.31309 0.88313 0.84700 +H 4.94670 -0.23740 -1.32649 +H 5.23482 -0.40703 0.41556 +H 5.33201 2.15911 -1.25054 +H 6.67289 1.35951 -0.42247 +H 4.36507 2.69370 0.78601 +H 5.88983 3.24927 0.76449 + +18 +-1638.56 +C 1.02943 -0.60017 0.07080 +C 2.48836 -0.20444 -0.15549 +N 3.07260 -1.06133 -1.19018 +C 2.59259 1.27937 -0.54544 +C 4.04077 1.75940 -0.65279 +N 4.07824 3.18889 -0.96200 +H 0.58492 0.00355 0.86942 +H 0.94835 -1.65170 0.36762 +H 0.42810 -0.45628 -0.83405 +H 3.04106 -0.36785 0.77723 +H 2.54338 -0.96210 -2.05660 +H 2.97436 -2.03916 -0.91683 +H 2.07233 1.88120 0.21141 +H 2.07128 1.45418 -1.49608 +H 4.57752 1.21301 -1.43562 +H 4.56456 1.58929 0.29425 +H 3.64074 3.34650 -1.86901 +H 5.05037 3.47787 -1.06557 + +16 +-1626.96 +C 1.05971 0.00974 0.14774 +C 2.39626 0.00271 0.04242 +C 3.26199 1.22667 0.03569 +C 4.39397 0.79899 -0.88662 +C 4.61373 -0.66836 -0.54045 +C 3.22398 -1.22275 -0.23211 +H 0.48708 -0.91056 0.08699 +H 0.51103 0.93280 0.28793 +H 3.64134 1.42014 1.04496 +H 2.75221 2.12029 -0.33520 +H 4.08981 0.89883 -1.93579 +H 5.29752 1.39823 -0.73816 +H 5.10038 -1.21293 -1.35558 +H 5.25694 -0.75320 0.34482 +H 2.82918 -1.77524 -1.09062 +H 3.26104 -1.88822 0.63742 + +16 +-1615.66 +C 0.94269 0.00024 0.95587 +C 0.28002 -1.01269 -0.03054 +C 0.77002 -0.01522 -1.12676 +C 0.29919 1.00903 -0.04662 +C -1.20554 0.77905 0.07918 +C -1.21994 -0.75243 0.09132 +H 2.03787 -0.00996 0.99034 +H 0.55973 0.01196 1.98059 +H 0.64571 -2.03827 -0.05318 +H 0.22365 -0.01762 -2.07479 +H 1.84477 -0.02697 -1.34105 +H 0.68407 2.02710 -0.08602 +H -1.61201 1.19942 1.00409 +H -1.75888 1.18670 -0.77204 +H -1.78075 -1.16297 -0.75354 +H -1.63443 -1.15029 1.02261 + +12 +-1252.07 +C 0.90099 0.08598 0.03759 +C 2.40928 0.00691 0.07005 +N 2.92907 -1.26815 0.17980 +C 3.13902 1.13799 0.00000 +C 4.54502 1.13799 0.00000 +N 5.69603 1.13799 0.00000 +H 0.53548 1.11611 0.00892 +H 0.47808 -0.39435 0.92859 +H 0.51634 -0.43221 -0.84771 +H 2.34246 -2.01013 -0.19689 +H 3.91180 -1.37626 -0.06665 +H 2.65454 2.10437 -0.07646 + +18 +-1640.4 +C 0.97660 -0.12196 -0.12507 +C 2.46861 0.09723 0.12216 +N 3.25374 -0.69656 -0.84675 +C 2.87196 1.60096 0.02963 +C 2.31156 2.43609 1.17795 +N 4.34103 1.73092 0.00696 +H 0.37215 0.37546 0.63887 +H 0.72629 -1.18833 -0.09012 +H 0.67232 0.26348 -1.10413 +H 2.71734 -0.27918 1.12241 +H 3.03474 -0.37733 -1.79149 +H 2.95413 -1.67078 -0.80567 +H 2.49863 2.01355 -0.91587 +H 2.62557 2.04243 2.15140 +H 1.21746 2.45460 1.15702 +H 2.65324 3.47498 1.10870 +H 4.67216 0.98682 -0.61945 +H 4.70746 1.44600 0.91564 + +16 +-1502.58 +C 2.18741 -0.24823 1.46797 +C 2.41815 0.15803 0.02239 +N 3.00657 1.49533 -0.05443 +C 2.08592 2.61957 0.01122 +C 4.36423 1.66010 0.02744 +N 5.03853 2.75397 0.04529 +H 1.74937 -1.25057 1.51575 +H 1.50498 0.44559 1.97111 +H 3.12729 -0.26013 2.03092 +H 1.47029 0.12749 -0.52764 +H 3.07556 -0.57218 -0.46474 +H 1.04049 2.30082 -0.06083 +H 2.27398 3.31344 -0.81429 +H 2.20664 3.15608 0.95777 +H 4.91681 0.70610 0.08231 +H 4.40748 3.55192 -0.02099 + +16 +-1514.71 +C 1.90856 -0.09589 -0.43950 +C 3.17899 -0.31295 0.36532 +N 4.07529 0.81070 0.19820 +C 5.31138 0.92769 0.77472 +C 6.20212 2.04255 0.27760 +N 5.76676 0.17254 1.71367 +H 1.21766 -0.93247 -0.29539 +H 2.13089 -0.01674 -1.50866 +H 1.40196 0.82504 -0.13343 +H 3.66907 -1.23490 0.03207 +H 2.91683 -0.42886 1.42289 +H 3.91412 1.37861 -0.62739 +H 5.75276 3.00481 0.53953 +H 6.29866 1.97803 -0.81013 +H 7.19597 1.97704 0.72892 +H 5.06752 -0.52270 1.97181 + +14 +-1370.03 +C 0.75256 -0.47464 0.06601 +C 2.23958 -0.19424 -0.09154 +N 2.51745 1.19637 0.26820 +C 3.93959 1.54297 0.09803 +C 4.84792 0.90522 1.07447 +N 5.55127 0.39927 1.84799 +H 0.53370 -1.51178 -0.20795 +H 0.15570 0.17773 -0.58042 +H 0.42712 -0.32391 1.10095 +H 2.52629 -0.38111 -1.13262 +H 2.79939 -0.88675 0.54670 +H 2.24552 1.36041 1.23863 +H 4.02647 2.63032 0.20500 +H 4.26087 1.31268 -0.92433 + +16 +-1504. +C 1.55978 -0.22318 -0.10771 +C 3.06489 -0.07016 0.01641 +N 3.39872 1.34960 -0.12050 +C 4.65858 1.58169 -0.03899 +N 5.25352 2.80732 -0.13703 +C 4.48016 4.02740 -0.09922 +H 1.27156 -1.27411 -0.00538 +H 1.20846 0.13657 -1.08133 +H 1.04202 0.35280 0.66702 +H 3.55367 -0.65929 -0.76820 +H 3.38709 -0.44897 0.99288 +H 5.40120 0.77784 0.11952 +H 6.19889 2.88365 0.21889 +H 3.68879 4.01717 -0.85525 +H 5.13096 4.88219 -0.30556 +H 4.03079 4.16837 0.88829 + +16 +-1467.09 +C 2.47193 -0.81457 0.63532 +C 1.76095 0.51583 0.41122 +N 2.72296 1.61731 0.19024 +C 1.96830 2.79634 -0.27036 +N 3.55105 1.85827 1.24502 +C 4.74519 2.18507 0.87617 +H 1.73612 -1.61897 0.73572 +H 3.07613 -0.80036 1.54764 +H 3.12494 -1.05919 -0.20854 +H 1.11379 0.73611 1.26968 +H 1.11638 0.39942 -0.46946 +H 1.41093 2.57397 -1.18697 +H 2.65391 3.61688 -0.50977 +H 1.26913 3.15017 0.49555 +H 5.50833 2.40646 1.63848 +H 5.06056 2.25685 -0.17936 + +14 +-1329.86 +C 0.99006 0.28809 -0.50102 +C 2.29187 0.01025 0.18242 +N 3.26297 0.86377 0.12055 +N 4.34567 0.43243 0.79655 +C 5.51878 0.95486 0.09293 +C 5.01078 1.62183 1.33242 +H 0.79535 -0.50657 -1.22442 +H 1.01330 1.25352 -1.01176 +H 0.19271 0.28570 0.24570 +H 2.37135 -0.94666 0.73033 +H 5.36922 1.44451 -0.86190 +H 6.41226 0.34909 0.16732 +H 5.55675 1.47225 2.25451 +H 4.50687 2.57672 1.24206 + +14 +-1350.08 +C 1.11327 0.07119 0.42262 +C 2.31017 0.08622 -0.50434 +N 2.96218 -1.01884 -0.69530 +N 2.60214 1.31082 -1.08869 +C 3.13378 1.28372 -2.46075 +C 4.02396 1.61814 -1.31393 +H 0.71830 1.07999 0.56903 +H 1.40812 -0.34070 1.39204 +H 0.33216 -0.55984 -0.01085 +H 2.53908 -1.77766 -0.15032 +H 2.74911 2.08451 -3.07495 +H 3.20466 0.30460 -2.91490 +H 4.72421 0.87563 -0.95655 +H 4.26280 2.65406 -1.12403 + +14 +-1354.37 +C 0.77247 0.19852 -0.03369 +C 2.25564 0.02289 -0.10459 +N 3.05290 0.91509 0.38645 +N 4.37889 0.53831 0.20514 +C 5.17610 1.43156 0.69471 +C 6.65932 1.25586 0.62321 +H 0.34280 -0.64352 0.51493 +H 0.36764 0.19746 -1.04894 +H 0.51117 1.13443 0.46544 +H 2.62939 -0.89514 -0.59133 +H 4.80258 2.35048 1.18008 +H 6.92037 0.31805 0.12714 +H 7.06514 1.26052 1.63809 +H 7.08858 2.09589 0.07117 + +12 +-1351.31 +C 0.92317 0.00054 0.00279 +C 2.25660 0.00047 -0.00075 +C 3.10506 1.17225 -0.00283 +C 4.37373 0.72734 -0.00626 +C 4.37225 -0.72620 -0.00647 +C 3.10531 -1.17075 -0.00318 +H 0.35862 0.92685 0.00443 +H 0.35914 -0.92599 0.00415 +H 2.77507 2.19837 -0.00180 +H 5.26589 1.33409 -0.00853 +H 5.26416 -1.33336 -0.00893 +H 2.77513 -2.19643 -0.00245 + +16 +-1472.15 +C 1.04057 0.28512 -0.64744 +C 2.37168 0.37265 0.03020 +N 3.36782 0.96302 -0.54756 +N 4.49707 0.94462 0.21251 +C 5.43136 -0.14817 -0.10178 +C 5.24368 2.21058 0.18753 +H 0.77121 -0.76784 -0.76175 +H 1.06687 0.76664 -1.62785 +H 0.29108 0.77183 -0.01834 +H 2.45025 -0.08532 1.03339 +H 4.92333 -1.11542 -0.02141 +H 6.26526 -0.16730 0.60814 +H 5.83087 -0.05748 -1.11795 +H 4.58928 3.03703 0.48663 +H 5.63464 2.43083 -0.81224 +H 6.07648 2.19028 0.89882 + +14 +-1372.9 +C 0.82080 -0.71963 0.14052 +C 2.09554 0.00145 -0.22675 +N 3.17742 -0.68914 -0.42762 +N 2.17259 1.36048 -0.34704 +C 1.25345 2.35821 -0.18518 +C 1.47357 3.66615 -0.35237 +H -0.05101 -0.06645 0.14180 +H 0.93722 -1.15989 1.13518 +H 0.64483 -1.52513 -0.57906 +H 2.98769 -1.68929 -0.30035 +H 3.10627 1.66750 -0.60449 +H 0.26145 2.02785 0.10849 +H 2.44491 4.05039 -0.64403 +H 0.67462 4.38450 -0.20004 + +12 +-1187.63 +C 0.86141 0.08250 -0.09966 +C 2.35195 -0.02993 -0.06395 +N 3.08251 -1.10208 -0.08134 +N 2.40534 -2.27546 -0.13636 +C 3.16046 1.16089 0.00905 +C 3.83130 2.15638 0.06945 +H 0.54913 1.13039 -0.11380 +H 0.43670 -0.39862 0.78612 +H 0.47465 -0.41162 -0.99537 +H 3.07333 -3.03657 -0.28731 +H 1.97206 -2.48681 0.76616 +H 4.43569 3.03179 0.12083 + +16 +-1483.97 +C 1.15118 -0.23456 -0.86067 +C 2.29380 -0.31854 0.13732 +N 3.07180 0.92037 0.12027 +N 4.12921 0.95130 0.96848 +C 4.82059 2.04214 0.89237 +C 6.01889 2.24590 1.76589 +H 0.57231 -1.16402 -0.85065 +H 1.52460 -0.08069 -1.87905 +H 0.47001 0.58826 -0.61715 +H 2.93860 -1.16624 -0.12017 +H 1.89003 -0.49351 1.14079 +H 2.44377 1.71305 0.27017 +H 4.56925 2.86163 0.19452 +H 6.19086 1.37653 2.40444 +H 5.85675 3.13137 2.38554 +H 6.89273 2.41698 1.13288 + +17 +-1612.39 +C 1.17535 0.09563 -0.15353 +N 2.62967 0.06091 -0.05155 +C 3.28327 -0.63714 -1.14687 +C 3.39324 0.87496 -1.01190 +C 2.73048 1.73139 -2.05555 +C 4.68452 1.44767 -0.48145 +H 0.78827 0.96272 0.38982 +H 0.76438 -0.79991 0.32401 +H 0.77584 0.12421 -1.17139 +H 2.66965 -1.05720 -1.93514 +H 4.13675 -1.24630 -0.87134 +H 1.96414 1.19908 -2.62810 +H 3.47287 2.08181 -2.78245 +H 2.27073 2.61140 -1.59404 +H 5.12364 0.82379 0.30529 +H 4.51355 2.44496 -0.06226 +H 5.42011 1.53488 -1.28786 + +15 +-1465.22 +C 1.03386 0.08466 -0.24086 +N 2.45371 -0.03318 0.07517 +C 3.18191 -0.89701 -0.84395 +C 3.32019 0.60857 -0.90991 +C 4.54478 1.22726 -0.40222 +C 5.71817 1.29095 -1.04654 +H 0.64629 1.02774 0.15840 +H 0.48273 -0.73010 0.24018 +H 0.80461 0.05564 -1.31328 +H 2.63631 -1.39928 -1.63310 +H 3.98555 -1.47700 -0.40588 +H 2.85017 1.12950 -1.73790 +H 4.48030 1.67761 0.58725 +H 5.84455 0.86119 -2.03407 +H 6.57577 1.77297 -0.58869 + +13 +-1309.73 +C 1.13891 -0.03059 -0.08505 +N 2.59381 -0.00898 0.01947 +C 3.26292 -0.68223 -1.08450 +C 3.23838 0.82819 -0.99263 +C 4.44587 1.51172 -0.63508 +C 5.45619 2.08981 -0.33859 +H 0.71497 0.72734 0.58158 +H 0.75936 -1.00532 0.23874 +H 0.75379 0.15979 -1.09417 +H 2.65861 -1.16299 -1.84359 +H 4.17577 -1.20641 -0.82796 +H 2.59767 1.35371 -1.69390 +H 6.35001 2.60049 -0.06665 + +16 +-1482.66 +C 1.18583 -0.12716 -0.01739 +N 2.64530 -0.09080 -0.04168 +C 3.21572 -0.57128 -1.29568 +C 3.17983 0.90695 -0.96978 +C 4.43366 1.63904 -0.60982 +N 5.13527 2.00050 -1.83621 +H 0.81268 0.61568 0.69515 +H 0.84997 -1.11191 0.32362 +H 0.71211 0.07068 -0.98670 +H 2.54978 -0.94421 -2.06405 +H 4.15667 -1.10041 -1.20942 +H 2.47944 1.53711 -1.50710 +H 5.09093 1.03448 0.02582 +H 4.17734 2.54847 -0.05542 +H 5.45193 1.14884 -2.29616 +H 5.98001 2.51288 -1.58849 + +12 +-1217.97 +C 1.12729 -0.03062 -0.09161 +N 2.58141 -0.04216 0.03374 +C 3.25257 -0.69070 -1.08385 +C 3.26142 0.81854 -0.94384 +C 4.49950 1.46427 -0.59808 +N 5.50330 1.99392 -0.35578 +H 0.70951 0.72298 0.58372 +H 0.72288 -1.00357 0.20685 +H 0.76185 0.18763 -1.10270 +H 2.65025 -1.13341 -1.86648 +H 4.14827 -1.24744 -0.83075 +H 2.63756 1.38119 -1.62928 + +13 +-1379.4 +C 0.98349 0.01723 -0.00794 +N 2.42857 0.00376 -0.00050 +C 3.23732 1.10811 0.00386 +C 4.54520 0.67359 0.01058 +C 4.52073 -0.74161 0.01019 +C 3.19847 -1.12958 0.00324 +H 0.62730 1.04981 0.00230 +H 0.63056 -0.50799 0.88241 +H 0.64045 -0.48724 -0.91401 +H 2.82648 2.10904 0.00186 +H 5.42162 1.30814 0.01522 +H 5.37445 -1.40641 0.01448 +H 2.74962 -2.11398 0.00069 + +14 +-1485.72 +C 1.05614 -0.00072 0.19226 +C 2.38254 -0.00136 0.01026 +C 3.24787 -1.22648 -0.14978 +C 4.59277 -0.67130 -0.50714 +C 4.59406 0.66856 -0.50208 +C 3.25015 1.22363 -0.14013 +H 0.49951 0.92791 0.26989 +H 0.49782 -0.92873 0.26249 +H 2.87646 -1.87433 -0.94950 +H 3.31063 -1.78912 0.78702 +H 5.44982 -1.28880 -0.73442 +H 5.45211 1.28674 -0.72464 +H 3.31428 1.77872 0.80137 +H 2.87994 1.87887 -0.93469 + +17 +-1631.67 +C 1.06112 0.01221 -0.04626 +N 2.50885 -0.00651 0.10413 +C 2.99992 1.09265 0.93422 +C 4.42778 0.65863 1.20460 +C 4.32494 -0.85139 1.37235 +C 2.99202 -1.23656 0.73555 +H 0.73272 -0.81692 -0.68102 +H 0.73972 0.93766 -0.53535 +H 0.54068 -0.06451 0.91625 +H 2.44329 1.17589 1.87603 +H 2.96235 2.05403 0.41233 +H 5.06737 0.89198 0.34443 +H 4.85454 1.14563 2.08578 +H 5.17068 -1.35632 0.89699 +H 4.32469 -1.11785 2.43633 +H 3.12019 -2.03301 -0.00468 +H 2.30974 -1.59897 1.51387 + +15 +-1486.28 +C 1.05326 -0.00127 0.03548 +N 2.51555 -0.00999 -0.06262 +C 2.96919 -1.18891 -0.84074 +C 3.33852 -0.66563 -2.18441 +C 3.34703 0.66918 -2.17377 +C 2.98412 1.17566 -0.82164 +H 0.71583 0.87376 0.60101 +H 0.70424 -0.88226 0.58438 +H 0.56301 0.01122 -0.94498 +H 2.20682 -1.97172 -0.91246 +H 3.85249 -1.62290 -0.35971 +H 3.59282 -1.28832 -3.02830 +H 3.60930 1.30231 -3.00771 +H 3.87292 1.59093 -0.33387 +H 2.23166 1.96922 -0.88095 + +12 +-1249.22 +C 1.01264 -0.00531 -0.00700 +N 2.45415 0.03324 0.00059 +C 3.24847 1.14310 0.00340 +C 4.54397 0.68137 0.01061 +C 4.42257 -0.72020 0.01151 +N 3.14843 -1.11956 0.00525 +H 0.62096 1.01493 0.00041 +H 0.67692 -0.54008 0.88515 +H 0.68636 -0.52381 -0.91213 +H 2.83821 2.14297 0.00009 +H 5.44885 1.27158 0.01460 +H 5.20703 -1.46586 0.01640 + +14 +-1357.4 +C 1.14782 -0.02297 -0.06244 +N 2.48224 -0.03054 0.51783 +C 3.29354 -1.16795 0.08419 +C 4.68370 -0.68840 0.45250 +C 4.43060 0.78132 0.49327 +N 3.18566 1.13063 0.50596 +H 0.63748 -0.97551 0.11713 +H 1.18091 0.15984 -1.14207 +H 0.53824 0.76236 0.39762 +H 3.22781 -1.31980 -1.00020 +H 3.02736 -2.09776 0.59538 +H 5.43675 -0.93351 -0.29989 +H 5.00982 -1.02142 1.44221 +H 5.26337 1.49582 0.53276 + +12 +-1257.51 +C 0.98830 0.00813 -0.00781 +N 2.42796 0.02470 -0.00103 +C 3.23230 1.12745 0.00323 +C 4.51372 0.62802 0.00915 +N 4.50252 -0.74314 0.00857 +C 3.23204 -1.07798 0.00237 +H 0.61024 1.03346 0.00234 +H 0.64370 -0.52383 0.88257 +H 0.65234 -0.50327 -0.91339 +H 2.84882 2.13821 0.00175 +H 5.44369 1.18224 0.01380 +H 2.84729 -2.08986 0.00012 + +16 +-1481.4 +C 1.09529 -0.00765 0.05692 +N 2.55162 0.00863 -0.02080 +C 3.11335 1.02321 0.91907 +C 4.17663 -0.02451 1.33830 +N 5.31869 0.03089 0.40746 +C 3.13552 -1.05989 0.83739 +H 0.70388 -0.86887 -0.49482 +H 0.68767 0.89300 -0.41427 +H 0.70756 -0.05798 1.08114 +H 2.45378 1.31816 1.74655 +H 3.48323 1.93550 0.43921 +H 4.44759 -0.06374 2.39517 +H 4.99857 0.14907 -0.55808 +H 5.87314 -0.82316 0.39971 +H 3.52677 -1.92369 0.28972 +H 2.48428 -1.43311 1.63931 + +14 +-1373.65 +C 1.12680 0.00733 -0.16868 +N 2.56832 0.00306 -0.24397 +C 3.29451 -1.19508 0.12612 +C 4.66944 -0.62211 0.50749 +N 4.52401 0.86150 0.58014 +C 3.32234 1.07037 0.13617 +H 0.71523 -0.94134 -0.52742 +H 0.71375 0.80919 -0.78847 +H 0.79347 0.15933 0.86363 +H 3.36734 -1.89842 -0.70927 +H 2.83371 -1.69853 0.98249 +H 5.42554 -0.87457 -0.24379 +H 4.99940 -1.01251 1.47606 +H 2.85212 2.06412 0.06532 + +17 +-1615.68 +C 2.87493 -1.10850 -0.47104 +N 2.36099 0.10943 0.14061 +C 3.35736 1.18351 0.16088 +C 3.46479 2.10917 -1.02109 +C 2.87163 2.60510 0.26853 +C 3.61133 3.59137 1.10508 +H 2.09131 -1.87231 -0.48259 +H 3.72851 -1.50538 0.08822 +H 3.18079 -0.93133 -1.50729 +H 2.04555 -0.09849 1.08783 +H 4.28391 0.94302 0.67965 +H 2.79281 1.95358 -1.85750 +H 4.45319 2.44870 -1.30700 +H 1.80217 2.78148 0.29197 +H 4.69393 3.42727 1.07770 +H 3.28315 3.52206 2.14725 +H 3.41277 4.60858 0.75234 + +16 +-1485.61 +C 2.92800 -1.12028 -0.45278 +N 2.36897 0.08269 0.14915 +C 3.32972 1.19230 0.16805 +C 3.43142 2.10707 -1.01939 +C 2.80720 2.60829 0.24817 +N 3.50661 3.61011 1.05371 +H 2.17126 -1.91063 -0.46406 +H 3.79157 -1.48420 0.11335 +H 3.23323 -0.93841 -1.48832 +H 2.05446 -0.13018 1.09579 +H 4.25516 0.98313 0.70080 +H 2.77437 1.93070 -1.86332 +H 4.41171 2.47326 -1.29743 +H 1.72659 2.73769 0.22444 +H 4.51313 3.45389 1.05560 +H 3.20852 3.55246 2.02690 + +17 +-1609.73 +C 2.17225 -0.44508 -1.31960 +N 2.31674 0.15202 0.00319 +C 3.21228 1.30514 -0.07531 +C 2.41577 2.56742 -0.48452 +C 3.17933 3.30846 0.63616 +C 3.32846 1.93802 1.33291 +H 1.48344 -1.29400 -1.26173 +H 3.13092 -0.81485 -1.69863 +H 1.75453 0.26624 -2.03986 +H 2.64230 -0.56642 0.64993 +H 4.17192 1.15776 -0.58382 +H 1.33301 2.52842 -0.31373 +H 2.60020 2.93572 -1.49742 +H 4.13034 3.74477 0.30951 +H 2.60855 4.06218 1.18362 +H 4.27952 1.77581 1.84762 +H 2.50875 1.71915 2.02884 + +14 +-1490.87 +C 1.02530 0.01708 -0.14699 +C 2.35146 0.00589 0.00484 +C 3.23436 -1.21186 0.07543 +C 4.60339 -0.67000 0.50232 +C 4.44520 0.81472 0.41464 +C 3.18604 1.16776 0.14838 +H 0.46621 -0.90910 -0.23915 +H 0.46360 0.94480 -0.17716 +H 3.30715 -1.68475 -0.91172 +H 2.86187 -1.95243 0.79019 +H 5.39692 -1.02968 -0.16082 +H 4.84455 -0.96778 1.52808 +H 5.25598 1.51111 0.57810 +H 2.82875 2.18530 0.06656 + +17 +-1614.45 +C 2.24914 -0.77922 -1.34854 +N 1.81303 0.34212 -0.52489 +C 2.93322 1.12366 0.04287 +C 3.69028 0.45898 1.16899 +C 3.69233 2.06383 -0.86394 +C 2.73707 2.62013 0.14963 +H 2.85608 -0.44450 -2.19549 +H 1.37239 -1.29904 -1.74730 +H 2.82105 -1.50672 -0.76513 +H 1.20318 0.93898 -1.08284 +H 4.42331 1.13508 1.62371 +H 4.23507 -0.41867 0.80607 +H 2.99981 0.13748 1.95634 +H 3.41179 2.12347 -1.90906 +H 4.75383 2.20310 -0.69126 +H 3.15099 3.13883 1.00745 +H 1.81017 3.05409 -0.20729 + +16 +-1472.92 +C 2.25952 -0.48476 -1.37200 +N 2.35466 0.08858 -0.03482 +C 3.21416 1.27931 -0.07294 +C 2.40429 2.53848 -0.46117 +N 3.07175 3.25892 0.65882 +C 3.26130 1.93960 1.32333 +H 1.59836 -1.35654 -1.34747 +H 3.23826 -0.81442 -1.73625 +H 1.83496 0.22830 -2.08596 +H 2.68848 -0.62906 0.60784 +H 4.19251 1.17032 -0.55493 +H 1.31627 2.47424 -0.33744 +H 2.61800 2.94720 -1.45305 +H 3.95094 3.69632 0.38274 +H 4.20881 1.83566 1.86166 +H 2.44275 1.68901 2.01060 + +17 +-1613.82 +C 1.11298 0.09761 -0.55408 +N 2.56544 0.00951 -0.51193 +C 3.12310 1.01855 0.38199 +C 4.61107 0.84811 0.37372 +C 5.46439 1.54395 -0.65787 +C 5.50849 1.99006 0.77781 +H 0.71938 -0.68027 -1.21581 +H 0.78024 1.06723 -0.93900 +H 0.67668 -0.06282 0.43735 +H 2.93962 0.15612 -1.44856 +H 2.75648 0.87344 1.40429 +H 2.84213 2.02686 0.05520 +H 4.90675 -0.14601 0.69422 +H 4.98452 2.19812 -1.37640 +H 6.31938 1.00524 -1.05018 +H 6.39516 1.75422 1.35576 +H 5.05820 2.94365 1.02795 + +17 +-1609.71 +C 1.19807 0.15342 0.16192 +N 2.61950 -0.01852 -0.14250 +C 2.78304 -0.74514 -1.40264 +C 3.33050 1.27250 -0.16372 +C 3.81045 1.86440 1.13356 +C 4.80033 1.30326 0.15596 +H 1.07028 0.64951 1.13006 +H 0.69814 -0.81825 0.23675 +H 0.68501 0.75189 -0.59913 +H 2.30303 -1.72815 -1.34756 +H 3.84413 -0.92312 -1.60808 +H 2.35807 -0.19658 -2.25067 +H 2.98612 1.97866 -0.91778 +H 3.63605 1.31012 2.04835 +H 3.75991 2.94003 1.24721 +H 5.42253 1.99754 -0.39476 +H 5.29094 0.37203 0.41402 + +16 +-1480.93 +C 1.23311 0.03193 -0.40002 +N 2.68677 0.09802 -0.47174 +C 3.20119 1.12935 0.43124 +C 4.69886 1.10763 0.35468 +C 5.43138 1.94277 -0.66373 +N 5.45822 2.29492 0.75216 +H 0.87187 -0.75963 -1.06371 +H 0.77300 0.97348 -0.71674 +H 0.89540 -0.20906 0.61346 +H 2.96025 0.33177 -1.42568 +H 2.90027 0.91695 1.46385 +H 2.80537 2.11512 0.15529 +H 5.11770 0.15154 0.64854 +H 4.86478 2.60776 -1.30328 +H 6.34983 1.55519 -1.08762 +H 6.34501 2.02244 1.18022 + +17 +-1610.2 +C 0.94054 -0.61649 0.25584 +N 2.23639 -0.28830 -0.34523 +C 2.68736 -1.40499 -1.17970 +C 2.16056 0.93757 -1.15315 +C 1.93558 2.15840 -0.30761 +C 0.92180 3.02016 -0.47162 +H 0.62459 0.15553 0.96578 +H 1.00986 -1.54635 0.83221 +H 0.15334 -0.73890 -0.49722 +H 2.78032 -2.31954 -0.58339 +H 3.68138 -1.20119 -1.59364 +H 2.00095 -1.60391 -2.01134 +H 1.39504 0.84892 -1.93379 +H 3.11905 1.09139 -1.66634 +H 2.66071 2.33577 0.48361 +H 0.17509 2.88091 -1.24631 +H 0.81842 3.88318 0.17846 + +15 +-1452.85 +C 0.97648 0.04370 0.13357 +N 2.42386 0.00564 -0.08061 +C 2.72490 -0.75424 -1.29674 +C 2.95762 1.37449 -0.15490 +C 4.42898 1.39596 -0.09071 +C 5.62834 1.41784 -0.03604 +H 0.73808 0.55890 1.07090 +H 0.57349 -0.97110 0.22630 +H 0.44982 0.55094 -0.68310 +H 2.32008 -1.77021 -1.22203 +H 3.80450 -0.86765 -1.44055 +H 2.30392 -0.28420 -2.19312 +H 2.58804 1.95743 0.69884 +H 2.61010 1.88610 -1.06114 +H 6.69224 1.43008 0.01759 + +19 +-1761.46 +C 0.97852 -0.08058 0.00163 +N 2.42462 0.07912 -0.03307 +C 2.92097 1.46712 -0.02961 +C 2.50708 2.22366 -1.30338 +C 2.45597 2.24215 1.21394 +C 4.45802 1.37347 0.00425 +H 0.73995 -1.14957 -0.00613 +H 0.48980 0.36552 -0.86918 +H 0.54057 0.33047 0.91562 +H 2.79009 -0.40833 -0.85118 +H 2.80067 1.67570 -2.20632 +H 2.98692 3.20851 -1.34672 +H 1.42539 2.39057 -1.34730 +H 2.69673 1.69850 2.13507 +H 1.37632 2.42744 1.20267 +H 2.94796 3.22043 1.27247 +H 4.80710 0.84207 0.89833 +H 4.91577 2.36999 0.01496 +H 4.84906 0.84332 -0.87303 + +17 +-1616.19 +C 3.01730 -0.89247 -0.70754 +N 2.61468 0.01291 0.35934 +C 3.12807 1.37269 0.17555 +C 2.42366 2.28842 1.18034 +C 4.61813 1.44207 0.38852 +C 5.49334 1.87297 -0.53019 +H 2.53972 -1.86477 -0.55271 +H 4.09897 -1.05569 -0.72466 +H 2.69398 -0.52312 -1.68587 +H 2.91883 -0.35258 1.25954 +H 2.86429 1.72798 -0.82920 +H 2.62712 1.99250 2.21604 +H 1.33794 2.26851 1.03225 +H 2.75345 3.32628 1.05871 +H 4.99370 1.12710 1.35910 +H 5.17202 2.20077 -1.51380 +H 6.55662 1.90247 -0.31316 + +15 +-1458.86 +C 1.07266 -0.14607 -0.15660 +N 2.49080 0.00200 0.14030 +C 2.96070 1.38568 0.00000 +C 2.44291 2.27708 1.13082 +C 4.40470 1.38568 0.00000 +C 5.59486 1.38568 0.00000 +H 0.80497 -1.20704 -0.10994 +H 0.82986 0.21349 -1.16162 +H 0.44606 0.37267 0.57401 +H 3.01911 -0.57959 -0.51010 +H 2.61720 1.79561 -0.95839 +H 2.71742 1.88013 2.11609 +H 1.35341 2.38179 1.09933 +H 2.86658 3.28636 1.05725 +H 6.66025 1.38115 0.00695 + +16 +-1631.75 +C 1.00939 0.03440 0.01931 +C 2.49473 -0.00647 -0.02045 +C 3.27385 -1.09268 -0.09453 +C 4.72324 -0.73753 -0.07318 +C 4.70640 0.76949 -0.32244 +C 3.30615 1.24910 0.05974 +H 0.57753 -0.96988 -0.03824 +H 0.62213 0.61632 -0.82272 +H 0.66559 0.49730 0.94936 +H 2.91412 -2.11201 -0.13319 +H 5.15933 -0.98044 0.90116 +H 5.28303 -1.26036 -0.85389 +H 4.88657 0.96931 -1.38696 +H 5.48868 1.28998 0.23944 +H 2.95402 2.01664 -0.63590 +H 3.28618 1.65210 1.07793 + +17 +-1618.56 +C 1.27655 -0.30005 -0.22373 +N 2.71067 -0.22396 0.01755 +C 3.17886 1.15659 -0.06107 +C 4.65368 1.18766 0.19770 +C 5.56566 1.66707 -0.66449 +C 7.03415 1.69738 -0.39257 +H 0.95086 -1.34284 -0.15865 +H 1.01617 0.07166 -1.22026 +H 0.71740 0.26711 0.52748 +H 3.19795 -0.77049 -0.69212 +H 2.68337 1.76907 0.70135 +H 2.94629 1.58701 -1.04253 +H 4.97427 0.79670 1.16110 +H 5.24658 2.06104 -1.62631 +H 7.28225 1.29073 0.59281 +H 7.39985 2.72775 -0.43863 +H 7.56471 1.10986 -1.14810 + +19 +-1760.75 +C 1.12763 1.92533 1.08439 +N 2.58066 2.02139 1.09823 +C 3.16109 1.42646 -0.10715 +C 4.69939 1.51132 -0.08989 +C 5.27379 0.79191 -1.31260 +C 5.19787 2.95861 -0.05911 +H 0.72326 2.38861 1.98966 +H 0.79404 0.88286 1.06154 +H 0.70382 2.45638 0.22586 +H 2.94392 1.54324 1.92225 +H 2.77808 1.94126 -0.99705 +H 2.86135 0.37324 -0.17754 +H 5.07447 1.00022 0.80656 +H 4.93659 1.25953 -2.24407 +H 4.96257 -0.25793 -1.32803 +H 6.36860 0.81456 -1.29903 +H 4.82543 3.52451 -0.91982 +H 6.29248 2.99171 -0.08162 +H 4.87429 3.47276 0.85153 + +17 +-1618.53 +C 1.41265 -0.29462 0.00008 +N 2.85242 -0.49827 -0.07053 +C 3.56829 0.76799 0.06715 +C 5.05804 0.54090 -0.00521 +C 5.66573 -0.29235 1.09018 +C 5.81472 1.07747 -0.97810 +H 0.90394 -1.25866 -0.09519 +H 1.05818 0.35408 -0.80728 +H 1.12037 0.13794 0.96203 +H 3.09146 -0.90513 -0.97430 +H 3.33340 1.23592 1.03176 +H 3.24924 1.46580 -0.71726 +H 5.43110 0.13868 2.06939 +H 6.75611 -0.34670 1.00639 +H 5.28146 -1.31663 1.05870 +H 5.38231 1.68832 -1.76451 +H 6.88806 0.91686 -1.01523 + +15 +-1464.53 +C 1.01249 -0.02343 -0.01301 +N 2.46555 0.01195 0.04741 +C 2.96070 1.38568 0.00000 +C 4.40470 1.38568 0.00000 +C 5.59486 1.38568 0.00000 +C 7.03886 1.38568 0.00000 +H 0.67092 -1.06224 0.03110 +H 0.63699 0.41428 -0.94377 +H 0.56742 0.50518 0.83626 +H 2.85272 -0.50033 -0.74418 +H 2.59158 1.94479 0.86749 +H 2.59347 1.89137 -0.90093 +H 7.43295 2.40652 -0.01179 +H 7.43288 0.86502 -0.87819 +H 7.43289 0.88543 0.88997 + +17 +-1615.42 +C 1.16015 -0.11941 0.54600 +N 2.61246 -0.09409 0.43382 +C 3.08060 1.21833 -0.02484 +C 4.61251 1.23541 -0.12676 +C 5.12258 2.57036 -0.59539 +C 5.83529 2.75265 -1.71431 +H 0.83856 -1.10928 0.88370 +H 0.67876 0.08096 -0.41648 +H 0.80802 0.60998 1.28229 +H 2.91022 -0.80871 -0.23035 +H 2.75558 1.99413 0.67980 +H 2.64491 1.45083 -1.00492 +H 4.94771 0.43880 -0.80303 +H 5.05199 1.02396 0.85620 +H 4.90097 3.42913 0.03514 +H 6.09120 1.92623 -2.37029 +H 6.18413 3.74154 -1.99586 + +15 +-1460.05 +C 0.98354 -0.03362 0.00766 +N 2.44072 -0.02250 0.02768 +C 2.95414 1.35255 -0.01490 +C 4.48795 1.36503 0.00560 +C 5.01069 2.74053 -0.04894 +C 5.44195 3.86023 -0.09160 +H 0.62676 -1.06742 0.04847 +H 0.59153 0.42196 -0.90751 +H 0.57099 0.49158 0.87512 +H 2.78932 -0.54088 -0.77866 +H 2.57702 1.91585 0.84811 +H 2.59597 1.85825 -0.92100 +H 4.87699 0.79669 -0.84800 +H 4.85301 0.87127 0.91417 +H 5.82729 4.85353 -0.12676 + +18 +-1630.9 +C 1.00223 -0.02810 0.01963 +N 2.45823 -0.00428 0.03173 +C 2.96325 1.36845 -0.00821 +C 4.49402 1.36282 -0.01127 +C 5.04102 2.78994 -0.01044 +N 6.49973 2.78113 -0.03457 +H 0.65359 -1.06495 0.06072 +H 0.60001 0.42673 -0.89176 +H 0.59052 0.49176 0.89114 +H 2.81147 -0.52090 -0.77369 +H 2.60447 1.92158 0.86799 +H 2.59838 1.88121 -0.90648 +H 4.86113 0.82558 -0.89553 +H 4.86417 0.82425 0.87113 +H 4.69742 3.32558 0.88133 +H 4.67516 3.33414 -0.88765 +H 6.85280 2.28568 0.78389 +H 6.84607 3.73675 0.03940 + +14 +-1362.85 +C 1.00559 0.05601 0.00649 +N 2.47467 0.00123 -0.05941 +C 3.10505 -1.23968 -0.10550 +C 2.57208 -2.46746 -0.11184 +C 3.15004 1.21378 -0.04735 +N 4.40690 1.48519 -0.11434 +H 0.62029 1.08143 -0.00825 +H 0.64908 -0.41358 0.92996 +H 0.56414 -0.46303 -0.85168 +H 4.18904 -1.17549 -0.13672 +H 1.50423 -2.64345 -0.08043 +H 3.21564 -3.34179 -0.14905 +H 2.46826 2.07799 0.03372 +H 4.95539 0.63034 -0.19289 + +18 +-1624.59 +C 0.89172 -0.34468 0.07577 +N 2.31356 -0.02814 -0.08082 +C 2.90951 -0.92746 -1.07370 +C 2.51907 1.37568 -0.49350 +C 2.13009 2.40488 0.58871 +N 2.46246 3.77232 0.17750 +H 0.44850 0.22272 0.89974 +H 0.75953 -1.40162 0.33413 +H 0.31941 -0.14192 -0.83653 +H 2.79862 -1.97227 -0.76280 +H 3.98572 -0.74326 -1.16420 +H 2.45372 -0.81117 -2.06362 +H 1.97435 1.59016 -1.42296 +H 3.58619 1.51962 -0.71148 +H 2.65224 2.17841 1.52525 +H 1.05481 2.36625 0.78742 +H 3.47225 3.84858 0.05735 +H 2.22158 4.41074 0.93504 + +16 +-1502.55 +C 1.00027 -0.02520 0.02578 +N 2.44439 0.05164 -0.17538 +C 3.12334 -1.23780 -0.24827 +C 3.14548 1.22171 0.08096 +C 2.39782 2.48572 0.46141 +N 4.43061 1.33458 0.00854 +H 0.49097 0.83897 -0.41208 +H 0.76791 -0.07199 1.09449 +H 0.57308 -0.91069 -0.45735 +H 2.42763 -2.06269 -0.43615 +H 3.64379 -1.44798 0.69206 +H 3.84968 -1.24359 -1.06762 +H 1.76128 2.29701 1.33014 +H 1.78244 2.81384 -0.38087 +H 3.09866 3.28738 0.71329 +H 4.85041 0.45231 -0.27665 + +14 +-1493.29 +C 0.96214 0.04356 -0.00366 +C 2.44522 0.03346 -0.00005 +C 3.28505 1.08392 -0.00114 +C 4.64524 0.60618 0.00360 +C 4.64688 -0.73495 0.00776 +C 3.23455 -1.24678 0.00593 +H 0.56815 1.06470 -0.00371 +H 0.57543 -0.46773 0.88321 +H 0.57984 -0.46630 -0.89328 +H 3.01050 2.12769 -0.00507 +H 5.51273 1.24711 0.00371 +H 5.52479 -1.36263 0.01184 +H 3.03650 -1.84412 -0.88878 +H 3.03218 -1.83835 0.90349 + +14 +-1361.68 +C 0.91610 0.07848 0.07156 +N 2.37441 0.01752 -0.04282 +C 2.74952 -0.73876 -1.24128 +C 2.94001 1.38518 -0.06704 +C 4.41721 1.43216 0.02633 +N 5.57640 1.49200 0.08021 +H 0.62278 0.59427 0.99272 +H 0.49165 -0.93002 0.13096 +H 0.45566 0.59769 -0.77687 +H 2.32293 -1.74778 -1.20561 +H 3.83501 -0.86869 -1.30502 +H 2.40364 -0.25304 -2.16100 +H 2.54874 1.94595 0.79167 +H 2.61397 1.92033 -0.96817 + +12 +-1239.23 +C 0.89900 0.02132 -0.18482 +N 2.32888 0.02873 0.04269 +C 3.10963 1.15859 0.03415 +C 4.44679 1.20940 0.00000 +C 5.14979 2.42704 0.00000 +N 5.72529 3.42384 0.00000 +H 0.49046 -0.96496 0.05443 +H 0.67793 0.24208 -1.23369 +H 0.39744 0.76080 0.44786 +H 2.80730 -0.84718 -0.15778 +H 2.52696 2.08052 0.06863 +H 5.03168 0.29851 -0.02479 + +18 +-1631.59 +C 1.49212 -0.17945 0.89707 +N 2.89760 0.18456 0.77580 +C 3.09504 1.58621 0.34878 +C 2.53644 2.60261 1.34722 +C 4.60894 1.86090 0.12879 +N 5.26618 0.81941 -0.67429 +H 1.41332 -1.25694 1.07693 +H 0.93183 0.04764 -0.01626 +H 1.01794 0.31934 1.74797 +H 3.31025 -0.39407 0.04044 +H 2.59198 1.72979 -0.61739 +H 2.94735 2.44376 2.34998 +H 1.44557 2.54630 1.41129 +H 2.78814 3.62354 1.03936 +H 5.12554 1.92701 1.09509 +H 4.73325 2.82559 -0.37544 +H 5.30568 -0.02533 -0.10184 +H 6.23870 1.08819 -0.81832 + +14 +-1368.01 +C 1.00505 -0.07272 -0.21041 +N 2.42097 0.01271 0.12437 +C 2.96070 1.38568 0.00000 +C 2.45320 2.28121 1.13627 +C 4.40470 1.38568 0.00000 +N 5.55571 1.38568 0.00000 +H 0.68920 -1.12013 -0.17030 +H 0.80639 0.29582 -1.22196 +H 0.38293 0.47515 0.50267 +H 2.93886 -0.59992 -0.50894 +H 2.62773 1.81247 -0.95493 +H 2.71242 1.86836 2.11780 +H 1.36780 2.41056 1.09742 +H 2.89956 3.28011 1.07339 + +18 +-1631.67 +C 1.30049 -0.25493 0.18262 +N 2.74915 -0.14204 0.07114 +C 3.16016 1.27330 0.03138 +C 4.69945 1.43273 -0.06600 +C 5.38109 1.10717 1.26422 +N 5.25848 0.56975 -1.12406 +H 1.01808 -1.31181 0.18787 +H 0.79280 0.22514 -0.65983 +H 0.94180 0.18720 1.11711 +H 3.04399 -0.55867 -0.81445 +H 2.79787 1.79828 0.92324 +H 2.70517 1.75331 -0.84471 +H 4.91900 2.47500 -0.32364 +H 5.21688 0.06654 1.56533 +H 4.99718 1.75265 2.06146 +H 6.46315 1.27136 1.19977 +H 5.12785 -0.40002 -0.82864 +H 6.26879 0.70341 -1.15960 + +14 +-1369.95 +C 1.45044 -0.37134 -0.11671 +N 2.88916 -0.13059 -0.13357 +C 3.18211 1.30118 0.00567 +C 4.69216 1.54192 0.07138 +C 4.97777 2.97511 0.20093 +N 5.19941 4.11099 0.29601 +H 1.26003 -1.44420 -0.21848 +H 0.94869 0.14064 -0.94421 +H 1.00588 -0.04637 0.82948 +H 3.26962 -0.47951 -1.01423 +H 2.71638 1.68807 0.92124 +H 2.75348 1.85378 -0.84030 +H 5.17498 1.15384 -0.83347 +H 5.12180 1.00285 0.92412 + +18 +-1623.94 +C 1.02646 -0.09544 0.03044 +N 2.48185 -0.03412 0.03455 +C 2.94441 1.35827 -0.00269 +C 4.48548 1.42672 -0.00022 +N 4.94652 2.81994 -0.03218 +C 6.40202 2.88300 -0.03875 +H 0.70542 -1.14146 0.06456 +H 0.60740 0.35561 -0.87538 +H 0.60562 0.40636 0.90826 +H 2.83752 -0.52484 -0.78575 +H 2.56051 1.89743 0.87266 +H 2.56125 1.85742 -0.90192 +H 4.86871 0.89111 -0.87759 +H 4.86924 0.92502 0.89686 +H 4.59659 3.30467 0.79428 +H 6.81575 2.39397 -0.92693 +H 6.82906 2.42014 0.85720 +H 6.72127 3.92975 -0.06116 + +16 +-1503.06 +C 0.93231 0.13191 -0.55009 +N 2.20216 0.25821 0.12176 +C 2.99387 1.37744 0.07755 +C 2.36273 2.74354 -0.08922 +N 4.27045 1.17628 0.15539 +C 5.16948 2.31770 0.08174 +H 0.56128 -0.89236 -0.44550 +H 1.03343 0.35090 -1.61745 +H 0.18410 0.79996 -0.11451 +H 2.77649 -0.58026 0.09401 +H 1.30907 2.73036 0.19854 +H 2.44153 3.04813 -1.13653 +H 2.86367 3.48228 0.54098 +H 6.19795 1.95328 -0.00353 +H 5.11234 2.92538 0.99005 +H 4.97532 2.93991 -0.79781 + +14 +-1340.55 +C 1.10966 0.21619 -0.02866 +N 2.34133 0.34900 -0.79678 +C 3.35812 0.77810 -0.13493 +N 4.61688 0.97950 -0.66081 +C 5.76227 0.70317 0.21675 +C 5.39386 2.10726 -0.12724 +H 0.84190 -0.84169 0.05524 +H 0.29910 0.72968 -0.55437 +H 1.16649 0.63566 0.98217 +H 3.29092 1.02159 0.94243 +H 6.58330 0.23531 -0.30918 +H 5.51898 0.30819 1.19321 +H 4.88509 2.72187 0.60102 +H 5.95654 2.62080 -0.89377 + +16 +-1496.03 +C 0.96419 0.15625 0.35163 +N 2.38978 -0.09231 0.16149 +C 3.07084 0.98313 -0.02834 +N 4.42883 1.05266 -0.23660 +C 5.24059 -0.14105 -0.03655 +C 5.12263 2.32392 -0.11937 +H 0.48630 -0.76131 0.70823 +H 0.48850 0.43714 -0.59369 +H 0.77930 0.93521 1.09967 +H 2.59141 1.97874 -0.04211 +H 4.79745 -1.00756 -0.53939 +H 5.33506 -0.36340 1.03155 +H 6.24554 -0.00949 -0.45113 +H 4.54514 3.13012 -0.58438 +H 6.09545 2.29104 -0.62158 +H 5.28331 2.57430 0.93449 + +14 +-1493.76 +C 0.99251 0.05482 0.00195 +C 2.47504 -0.02599 0.00446 +C 3.25132 -1.12279 0.00706 +C 4.69787 -0.72305 0.00868 +C 4.60400 0.77374 0.00617 +C 3.31756 1.14975 0.00410 +H 0.53905 -0.94192 -0.00094 +H 0.63678 0.58756 -0.88581 +H 0.63360 0.58403 0.89052 +H 2.90151 -2.14525 0.00780 +H 5.21044 -1.08960 -0.88534 +H 5.20784 -1.08689 0.90504 +H 5.45344 1.43999 0.00656 +H 2.95009 2.16462 0.00184 + +14 +-1364.62 +C 1.01034 -0.25160 0.05105 +N 2.45739 -0.05356 0.02967 +C 2.79036 1.18912 0.00023 +N 4.08153 1.61779 -0.02358 +C 4.56466 2.89562 -0.05555 +C 5.84951 3.25981 -0.07791 +H 0.79727 -1.32317 0.11061 +H 0.54419 0.13106 -0.86308 +H 0.55385 0.22721 0.92400 +H 2.04996 2.01037 -0.00851 +H 4.76948 0.87191 -0.01607 +H 3.78873 3.65912 -0.06238 +H 6.65128 2.53032 -0.07209 +H 6.12517 4.30925 -0.10275 + +14 +-1366.25 +C 0.69518 1.07061 0.47796 +N 2.03144 0.65623 0.11638 +C 3.12836 1.48198 0.12502 +N 3.03426 2.77117 0.02043 +C 4.52216 0.96304 0.25034 +C 4.85790 -0.33051 0.31845 +H 0.02163 0.20917 0.44392 +H 0.30993 1.82021 -0.21874 +H 0.67876 1.47697 1.49356 +H 2.22189 -0.30780 0.36014 +H 2.05648 3.03296 -0.09806 +H 5.28977 1.73074 0.27842 +H 4.13979 -1.13861 0.27946 +H 5.90400 -0.60886 0.40574 + +12 +-1206.25 +C 1.00885 -0.13591 0.13452 +N 2.41941 0.09433 -0.04770 +C 2.98506 1.32759 -0.06008 +N 2.54802 2.44584 0.37966 +C 4.28980 1.46448 -0.64969 +C 5.37950 1.57289 -1.14390 +H 0.80788 -1.21132 0.15084 +H 0.43593 0.30781 -0.68537 +H 0.66021 0.28434 1.08282 +H 2.89071 -0.59731 -0.62212 +H 1.63406 2.30497 0.80835 +H 6.34603 1.68649 -1.57589 + +14 +-1325.03 +C 1.58357 -0.38101 0.13146 +N 2.58588 0.33293 0.51891 +N 2.76210 1.41820 -0.27003 +C 2.81934 2.72776 0.44918 +C 3.87157 3.17498 -0.57701 +C 4.17214 1.67323 -0.69661 +H 1.32388 -1.29769 0.68405 +H 0.95138 -0.13009 -0.73864 +H 3.19414 2.66998 1.47925 +H 1.88422 3.29495 0.44096 +H 3.45240 3.62432 -1.48480 +H 4.68089 3.80367 -0.19937 +H 4.41570 1.32174 -1.70310 +H 4.93643 1.31239 0.00366 + +14 +-1326.7 +C 2.29343 -0.39769 -0.26767 +N 3.38574 0.18323 0.10080 +N 3.68575 1.24938 -0.67541 +C 5.14588 1.40876 -0.60956 +C 6.01770 0.64617 -1.56981 +C 5.84991 2.12931 -1.72667 +H 1.93621 -1.28147 0.28298 +H 1.68102 -0.06405 -1.12444 +H 3.24961 2.09425 -0.29463 +H 5.54343 1.56454 0.39177 +H 5.53233 -0.00429 -2.28768 +H 6.96224 0.27063 -1.19617 +H 6.68901 2.76417 -1.46910 +H 5.26309 2.48268 -2.56614 + +10 +-1042.24 +C 1.42681 -0.21885 -0.54873 +N 2.68313 -0.18070 -0.25576 +N 3.14588 1.13376 -0.26845 +C 4.39820 1.17816 0.02297 +C 4.91606 2.51682 0.02104 +C 5.35513 3.63512 0.02096 +H 0.90126 -1.18530 -0.58314 +H 0.83225 0.68342 -0.77273 +H 5.04900 0.32135 0.25599 +H 5.73565 4.63004 0.01849 + +12 +-1174.42 +C 1.13637 -0.03926 0.15621 +N 2.41827 -0.04464 0.31472 +N 3.00169 1.13233 -0.02535 +C 4.46624 1.15370 0.00814 +C 4.95751 2.48277 -0.38185 +C 5.36228 3.56850 -0.69932 +H 0.55540 -0.94205 0.40171 +H 0.56953 0.82836 -0.22484 +H 2.66379 1.90122 0.55824 +H 4.86233 0.39759 -0.67884 +H 4.81966 0.90868 1.01621 +H 5.72177 4.52993 -0.98583 + +16 +-1485.21 +C 1.56962 -0.50215 -1.09598 +N 2.91660 -0.32205 -0.56521 +N 3.28550 0.96240 -0.35486 +C 4.53659 1.16252 -0.06041 +C 5.58597 0.08024 0.03797 +C 4.98558 2.58100 0.18946 +H 1.37656 -1.56618 -1.26325 +H 1.45817 0.01494 -2.05445 +H 0.81835 -0.12032 -0.39760 +H 2.99632 -0.86960 0.29471 +H 5.31809 -0.62735 0.82778 +H 6.55999 0.51609 0.27895 +H 5.66750 -0.44547 -0.91779 +H 4.14298 3.27363 0.11500 +H 5.74113 2.85539 -0.55152 +H 5.41946 2.65192 1.19045 + +14 +-1341.6 +C 1.29251 -0.37706 -0.25088 +N 2.73912 -0.19633 -0.22081 +N 3.16056 1.08678 -0.10234 +C 4.44773 1.21366 -0.12641 +C 5.08714 2.53958 0.00032 +C 6.41878 2.65200 -0.01178 +H 1.05423 -1.43602 -0.38768 +H 0.84900 0.17829 -1.08324 +H 0.83601 -0.03838 0.68461 +H 3.12771 -0.78817 0.51735 +H 5.12823 0.34977 -0.24347 +H 4.42939 3.39515 0.10054 +H 7.07486 1.79301 -0.11385 +H 6.88607 3.62759 0.08065 + +12 +-1177.65 +C 0.99313 -0.06802 -0.01163 +N 2.43067 -0.03104 -0.26480 +N 2.99103 1.20512 -0.20872 +C 4.20164 1.23598 -0.64692 +C 4.78055 2.54783 -0.56809 +C 5.26900 3.64252 -0.50450 +H 0.62656 -1.09413 -0.10960 +H 0.45621 0.55241 -0.73607 +H 0.76372 0.28642 0.99820 +H 2.88450 -0.66652 0.39720 +H 4.78364 0.39167 -1.04911 +H 5.69080 4.61931 -0.44479 + +14 +-1489.69 +C 0.91533 0.00120 0.06814 +C 2.43773 0.00043 0.09468 +C 3.02411 1.16548 -0.66022 +C 3.80154 0.71753 -1.65902 +C 3.79990 -0.72349 -1.65624 +C 3.02263 -1.16698 -0.65791 +H 0.51916 0.88808 0.57500 +H 0.51816 -0.88295 0.57900 +H 0.52261 -0.00092 -0.95556 +H 2.79946 0.00125 1.12899 +H 2.84703 2.20338 -0.42102 +H 4.35294 1.32325 -2.36182 +H 4.35003 -1.33230 -2.35747 +H 2.84372 -2.20403 -0.41581 + +15 +-1475.9 +N 0.92269 0.00206 -0.29125 +C 2.35268 -0.05585 0.00607 +C 3.23970 -0.88526 -0.87285 +C 3.32742 0.61660 -0.93024 +C 4.49975 1.28892 -0.36305 +C 5.75367 1.19752 -0.82576 +H 0.50968 0.84904 0.09774 +H 0.43338 -0.77855 0.14509 +H 2.59416 -0.05515 1.06733 +H 2.79771 -1.39219 -1.72304 +H 4.04129 -1.44085 -0.40009 +H 2.91741 1.10108 -1.81162 +H 4.31982 1.93182 0.49653 +H 5.99080 0.58063 -1.68721 +H 6.56510 1.73898 -0.35125 + +13 +-1323.05 +N 1.02188 -0.07343 -0.09784 +C 2.48303 -0.01013 -0.02156 +C 3.28712 -0.71065 -1.07590 +C 3.24971 0.79444 -1.04357 +C 4.42577 1.50220 -0.62739 +C 5.41030 2.09689 -0.28439 +H 0.60438 0.69381 0.42912 +H 0.67765 -0.93077 0.33401 +H 2.88343 -0.03862 0.99026 +H 2.76187 -1.20561 -1.88454 +H 4.19379 -1.21747 -0.76662 +H 2.66877 1.27905 -1.82307 +H 6.28580 2.62515 0.01717 + +16 +-1484.15 +N 1.02785 0.01987 0.07665 +C 2.48016 -0.00845 -0.05155 +C 3.10043 1.04251 0.89890 +C 4.15519 -0.03804 1.25627 +C 3.06749 -1.08249 0.90703 +N 3.66207 -2.17310 0.13781 +H 0.56558 -0.77156 -0.36866 +H 0.59918 0.85628 -0.31567 +H 2.86573 0.01872 -1.07641 +H 2.48262 1.34051 1.75583 +H 3.49518 1.94211 0.41922 +H 5.03299 -0.01528 0.59802 +H 4.49465 -0.03528 2.29577 +H 2.44920 -1.39044 1.75770 +H 4.22582 -1.87874 -0.65792 +H 2.96919 -2.82219 -0.23160 + +17 +-1641.27 +N 1.01137 0.01846 -0.05071 +C 2.46048 0.00456 0.04183 +C 3.00594 1.12565 0.91861 +C 4.42913 0.66061 1.18855 +C 4.30484 -0.84826 1.38550 +C 2.99895 -1.26461 0.70207 +H 0.69640 -0.74401 -0.64840 +H 0.70145 0.88275 -0.49236 +H 2.88464 0.09442 -0.96717 +H 2.45013 1.20304 1.86093 +H 2.97690 2.10030 0.42183 +H 5.06446 0.87058 0.31983 +H 4.87380 1.15752 2.05533 +H 5.16902 -1.37499 0.96939 +H 4.25606 -1.09062 2.45415 +H 3.16081 -2.06016 -0.03204 +H 2.30438 -1.65424 1.45573 + +13 +-1356.66 +N 0.93051 0.00218 0.06143 +C 2.37778 0.00066 0.10166 +C 2.94892 1.16193 -0.65696 +C 3.73923 0.71903 -1.64921 +C 3.73662 -0.72221 -1.64645 +C 2.94687 -1.16139 -0.65516 +H 0.58796 0.81641 0.56509 +H 0.58652 -0.80967 0.56764 +H 2.73731 0.00143 1.13604 +H 2.75514 2.19867 -0.43044 +H 4.27775 1.32757 -2.35795 +H 4.27497 -1.33240 -2.35532 +H 2.75194 -2.19665 -0.42787 + +15 +-1499.81 +N 0.99734 -0.00731 0.07262 +C 2.46260 -0.00908 -0.04248 +C 2.96724 -1.23232 -0.83440 +C 3.34725 -0.66683 -2.16501 +C 3.34935 0.66947 -2.15750 +C 2.97116 1.22140 -0.82072 +H 0.69589 0.80777 0.60399 +H 0.69302 -0.82809 0.59334 +H 2.87407 -0.01547 0.97325 +H 2.20631 -2.01301 -0.93538 +H 3.84660 -1.67401 -0.35192 +H 3.59881 -1.27713 -3.02062 +H 3.60288 1.28850 -3.00638 +H 3.85214 1.65453 -0.33328 +H 2.21312 2.00565 -0.91259 + +15 +-1499.26 +N 0.99183 0.03762 -0.01219 +C 2.44543 0.00342 -0.01753 +C 2.99914 -1.26833 0.63857 +C 3.30924 -0.89833 2.08942 +C 3.46848 0.58442 2.01986 +C 2.98298 1.07460 0.87298 +H 0.63390 -0.73854 -0.56461 +H 0.67544 0.88853 -0.47250 +H 2.82368 0.10324 -1.04014 +H 3.92896 -1.56126 0.13149 +H 2.32322 -2.12802 0.56983 +H 4.22225 -1.39124 2.43540 +H 2.48484 -1.16158 2.76006 +H 3.87284 1.18306 2.82374 +H 2.95236 2.12623 0.62549 + +14 +-1388.77 +N 1.16649 -0.06136 0.41828 +C 2.36616 -0.01590 -0.03036 +C 3.19514 1.24185 0.00301 +C 4.40910 0.82008 -0.82673 +C 4.48119 -0.69825 -0.65757 +N 3.08325 -1.06161 -0.53160 +H 0.79934 -1.00720 0.29028 +H 3.47016 1.46054 1.03945 +H 2.66145 2.09082 -0.43024 +H 4.23216 1.06570 -1.88153 +H 5.32905 1.32257 -0.51489 +H 4.95190 -1.18708 -1.51487 +H 5.02316 -0.96599 0.25582 +H 2.85911 -1.99449 -0.20930 + +10 +-1099.62 +N 0.94687 -0.11100 0.00223 +C 2.22050 -0.03137 -0.00144 +C 3.06957 1.16657 -0.00162 +C 4.33677 0.75191 -0.00624 +C 4.22023 -0.69835 -0.00874 +N 3.01014 -1.14231 -0.00599 +H 0.52957 0.82074 0.00531 +H 2.69789 2.17457 0.00147 +H 5.24752 1.32020 -0.00785 +H 5.12576 -1.32123 -0.01268 + +12 +-1247.32 +N 1.13034 0.01418 0.32993 +C 2.37756 0.01457 0.02058 +C 3.20264 -1.26710 -0.09463 +C 4.53681 -0.65436 -0.47930 +C 4.44749 0.68056 -0.55118 +N 3.18205 1.08279 -0.25560 +H 0.78715 0.97722 0.34724 +H 2.80405 -1.91337 -0.87963 +H 3.24842 -1.78429 0.86630 +H 5.42889 -1.23257 -0.66764 +H 5.22036 1.39398 -0.80076 +H 2.89890 2.04969 -0.26598 + +16 +-1628.48 +C 0.99664 0.00114 0.00656 +C 2.52763 -0.00676 -0.03573 +C 3.05914 -1.22570 -0.80796 +C 3.35497 -0.66535 -2.16085 +C 3.36200 0.67104 -2.15369 +C 3.07142 1.21671 -0.79173 +H 0.63148 0.88186 0.54521 +H 0.62154 -0.88759 0.52488 +H 0.56163 0.01523 -0.99838 +H 2.89390 -0.01528 0.99788 +H 2.32987 -2.03991 -0.85801 +H 3.98167 -1.60844 -0.35809 +H 3.56988 -1.27701 -3.02671 +H 3.58359 1.29185 -3.01055 +H 3.99814 1.58447 -0.33752 +H 2.35047 2.03902 -0.83195 + +12 +-1256.19 +N 1.01940 -0.02965 -0.02557 +C 2.35635 0.05844 -0.00932 +C 3.19086 1.15102 -0.00057 +C 4.52303 0.66696 0.01340 +C 4.45919 -0.70902 0.01252 +N 3.13502 -1.06702 -0.00147 +H 0.43659 0.80270 0.00691 +H 0.50465 -0.90285 0.01853 +H 2.88049 2.18668 -0.00486 +H 5.42865 1.25889 0.02194 +H 5.23575 -1.46176 0.01937 +H 2.78351 -2.01271 -0.00815 + +16 +-1506.9 +N 0.99132 0.02192 -0.02081 +C 2.44714 0.00499 0.04382 +C 3.01298 1.12565 0.89825 +C 4.41746 0.62429 1.17876 +N 4.26912 -0.81774 1.39476 +C 3.05267 -1.24903 0.68961 +H 0.66081 -0.73303 -0.62008 +H 0.67286 0.89427 -0.44035 +H 2.84380 0.10378 -0.97536 +H 2.45287 1.23645 1.83545 +H 3.01193 2.08958 0.37868 +H 5.06608 0.80438 0.31447 +H 4.86117 1.11274 2.05136 +H 5.08767 -1.31965 1.05489 +H 3.27758 -2.00859 -0.06779 +H 2.36974 -1.69686 1.41914 + +16 +-1488.97 +N 1.04098 0.00618 0.14935 +C 2.48032 0.02024 -0.07923 +C 3.13596 1.06531 0.84900 +C 4.13173 -0.02413 1.30395 +N 5.32064 0.01183 0.44909 +C 3.14189 -1.08473 0.77254 +H 0.56395 -0.77904 -0.29193 +H 0.56714 0.84501 -0.18439 +H 2.79509 0.05995 -1.12592 +H 2.50414 1.42378 1.67359 +H 3.55792 1.94281 0.34761 +H 4.34697 -0.05660 2.37508 +H 5.14203 0.03990 -0.55268 +H 5.95155 -0.77354 0.60018 +H 3.56903 -1.92192 0.21005 +H 2.51299 -1.50445 1.56984 + +12 +-1254.78 +N 1.00507 0.03494 -0.01606 +C 2.33955 -0.00345 -0.00509 +C 3.15889 1.09403 0.00134 +N 4.45360 0.63904 0.01094 +C 4.45535 -0.73309 0.01103 +C 3.14380 -1.15892 0.00102 +H 0.48364 0.90485 0.00531 +H 0.43437 -0.80297 0.00447 +H 2.94627 2.15354 -0.00076 +H 5.27784 1.22528 0.01651 +H 5.38483 -1.28584 0.01761 +H 2.81560 -2.18884 -0.00209 + +12 +-1246.41 +N 1.12563 -0.03054 -0.34276 +C 2.34738 0.00024 0.04290 +N 3.08553 -1.08476 0.41243 +C 4.47095 -0.69069 0.57678 +C 4.36991 0.79837 0.40790 +C 3.13975 1.23316 0.09924 +H 0.78737 -0.99296 -0.27792 +H 2.89993 -1.95889 -0.05931 +H 5.10657 -1.13359 -0.19534 +H 4.83776 -0.95933 1.57092 +H 5.22397 1.45038 0.52033 +H 2.77297 2.22326 -0.09511 + +16 +-1490.31 +N 2.96713 -1.00824 -0.55856 +C 2.37514 0.08750 0.19247 +C 3.32681 1.23980 0.17719 +C 3.41729 2.14175 -1.02840 +C 2.80111 2.65105 0.24343 +N 3.51421 3.65309 1.03000 +H 2.33466 -1.80543 -0.54050 +H 3.82204 -1.31290 -0.09985 +H 2.18598 -0.22471 1.22469 +H 1.41362 0.35693 -0.25771 +H 4.24699 1.01403 0.70376 +H 2.75997 1.94312 -1.86775 +H 4.39693 2.50115 -1.31952 +H 1.72129 2.78561 0.22981 +H 4.52405 3.53862 0.95316 +H 3.29394 3.56060 2.02081 + +17 +-1619.14 +N 2.28414 -0.41266 -1.43281 +C 2.42123 0.04449 -0.05343 +C 3.20150 1.34815 -0.00534 +C 2.49234 2.62779 -0.52916 +C 3.18939 3.39300 0.61428 +C 3.25122 2.05413 1.37685 +H 1.76844 -1.29210 -1.44548 +H 3.20591 -0.62176 -1.81568 +H 2.93779 -0.72399 0.53126 +H 1.42343 0.17219 0.37906 +H 4.21049 1.23076 -0.43064 +H 1.39998 2.61111 -0.44202 +H 2.76397 2.94067 -1.54057 +H 4.17359 3.79233 0.34249 +H 2.60097 4.18359 1.08639 +H 4.15825 1.88563 1.96323 +H 2.37739 1.87292 2.01339 + +13 +-1359.05 +N 0.94467 -0.03712 0.02763 +C 2.10484 -0.01768 0.01942 +C 3.55006 0.00659 0.00861 +C 4.21616 1.05295 0.93923 +C 5.30373 -0.00256 1.22686 +C 4.25134 -1.07338 0.87264 +H 3.95762 0.04528 -1.01205 +H 3.62949 1.32700 1.82456 +H 4.56765 1.96659 0.45208 +H 6.14938 0.03324 0.53050 +H 5.68400 -0.02834 2.25088 +H 4.63233 -1.94265 0.32966 +H 3.67496 -1.42151 1.73849 + +16 +-1488.22 +N 2.30406 -0.46543 -1.40386 +C 2.42093 0.06696 -0.04421 +C 3.20742 1.37588 -0.03913 +C 2.48153 2.63758 -0.56157 +C 3.15175 3.34376 0.62681 +N 3.22931 2.02842 1.30216 +H 1.74381 -1.31668 -1.37663 +H 3.22544 -0.74732 -1.73599 +H 2.92380 -0.67868 0.58349 +H 1.41411 0.21407 0.36404 +H 4.21694 1.25680 -0.45769 +H 1.38746 2.60365 -0.49792 +H 2.77532 2.98661 -1.55457 +H 4.13115 3.77924 0.39627 +H 2.54054 4.08959 1.14193 +H 4.08429 1.87737 1.83483 + +12 +-1224.15 +N 0.96546 -0.08646 0.06115 +C 2.12624 -0.04436 0.05790 +C 3.57446 0.02638 0.02028 +C 4.23000 1.09193 0.92730 +C 5.27199 -0.00114 1.22059 +N 4.23431 -1.00103 0.88197 +H 3.97364 0.03621 -1.00311 +H 3.64207 1.39073 1.80409 +H 4.60688 1.98723 0.42596 +H 6.12751 -0.00311 0.53505 +H 5.63625 -0.04623 2.25004 +H 4.56983 -1.82432 0.38506 + +16 +-1628.19 +C 0.97428 0.01446 -0.04343 +C 2.49743 -0.00333 -0.00502 +C 3.05627 -1.27491 0.64989 +C 3.38882 -0.90016 2.09546 +C 3.52782 0.58409 2.02698 +C 3.04051 1.07566 0.88353 +H 0.59657 -0.80111 -0.66955 +H 0.60538 0.95784 -0.46139 +H 0.53937 -0.10187 0.95614 +H 2.89206 0.09898 -1.02163 +H 3.97986 -1.57214 0.13483 +H 2.37227 -2.12861 0.59516 +H 4.31304 -1.38296 2.42584 +H 2.57885 -1.17446 2.77942 +H 3.94394 1.18230 2.82608 +H 3.01322 2.12694 0.62973 + +16 +-1482.03 +N 2.31649 -0.45191 -1.42980 +C 2.41246 0.03907 -0.05731 +C 3.18728 1.34324 -0.01230 +C 2.46764 2.61767 -0.50336 +N 3.08724 3.35409 0.62723 +C 3.21016 2.06707 1.35072 +H 1.77653 -1.31701 -1.43970 +H 3.24522 -0.69904 -1.77063 +H 2.91232 -0.71663 0.55819 +H 1.40130 0.17129 0.34437 +H 4.19880 1.23948 -0.43367 +H 1.37293 2.58836 -0.44953 +H 2.76038 2.97377 -1.49561 +H 3.98939 3.76360 0.38250 +H 4.13085 1.95356 1.93047 +H 2.35641 1.85793 2.00641 + +12 +-1221.45 +N 0.93266 -0.03459 0.03817 +C 2.09215 -0.01626 0.02564 +C 3.53278 0.00706 -0.00609 +C 4.21345 1.02213 0.93182 +N 5.22674 -0.00954 1.26228 +C 4.24539 -1.04737 0.86207 +H 3.93586 0.04771 -1.02753 +H 3.62313 1.33637 1.80160 +H 4.61751 1.91602 0.44672 +H 6.05612 0.02334 0.66655 +H 4.67632 -1.89369 0.31832 +H 3.66595 -1.43750 1.70811 + +16 +-1493.05 +N 2.56608 -1.25598 -0.21109 +C 1.99602 0.03971 0.15820 +C 3.10177 1.08743 0.23215 +N 4.32027 0.71510 0.98626 +C 3.30463 1.98690 -0.96504 +C 2.68578 2.53631 0.28706 +H 1.81225 -1.93809 -0.27318 +H 3.16939 -1.57040 0.54406 +H 1.50383 -0.04190 1.13390 +H 1.23390 0.32170 -0.57637 +H 4.07259 0.34040 1.89926 +H 4.78807 -0.03818 0.48068 +H 2.67072 1.84478 -1.83216 +H 4.31416 2.29657 -1.20912 +H 3.27961 3.21975 0.88374 +H 1.62939 2.77875 0.26441 + +17 +-1619.83 +N 0.81794 0.19002 -0.21843 +C 2.26015 -0.02858 -0.27669 +C 3.01788 1.10123 0.42607 +C 4.50320 0.88207 0.37153 +C 5.33399 1.51771 -0.71330 +C 5.43772 2.01653 0.70188 +H 0.34372 -0.56143 -0.71753 +H 0.58375 1.05114 -0.71095 +H 2.57657 -0.10226 -1.32325 +H 2.49388 -0.98678 0.20059 +H 2.71142 1.15243 1.47820 +H 2.75643 2.06491 -0.03015 +H 4.78764 -0.10227 0.72731 +H 4.84789 2.16023 -1.43857 +H 6.16768 0.95153 -1.11289 +H 6.33851 1.78315 1.25880 +H 5.01526 2.98771 0.93238 + +13 +-1357.68 +N 5.38433 -1.86654 -0.22009 +C 4.59068 -1.03864 -0.12247 +C 3.59501 0.00000 0.00000 +C 4.36118 1.28635 0.11355 +C 4.71856 2.09110 -1.11242 +C 3.66492 2.59570 -0.16663 +H 2.98543 -0.14440 0.89779 +H 2.92247 0.00664 -0.86431 +H 5.06158 1.28403 0.94502 +H 4.39959 1.73662 -2.08623 +H 5.67793 2.59765 -1.12322 +H 3.91224 3.44719 0.45865 +H 2.63414 2.58322 -0.50363 + +16 +-1487.24 +N 0.88499 0.06883 -0.20601 +C 2.33593 -0.08440 -0.17046 +C 3.02087 1.20586 0.28835 +C 4.51121 1.03550 0.34572 +C 5.37673 1.40960 -0.83081 +N 5.35250 2.23069 0.37549 +H 0.46136 -0.78374 -0.56956 +H 0.63415 0.81342 -0.85588 +H 2.69686 -0.36832 -1.16549 +H 2.58951 -0.90418 0.51109 +H 2.66065 1.47995 1.28767 +H 2.75100 2.02918 -0.38596 +H 4.82044 0.22070 0.99030 +H 4.91540 1.85125 -1.70541 +H 6.28112 0.84372 -1.01448 +H 6.18630 2.07370 0.94529 + +12 +-1224.46 +N 5.39693 -1.72928 -0.56093 +C 4.56994 -0.95810 -0.29559 +C 3.52898 0.01672 0.04542 +C 4.25272 1.32720 0.13157 +C 4.42165 2.20427 -1.08550 +N 3.48380 2.56496 -0.02606 +H 3.07047 -0.22458 1.00966 +H 2.74215 0.02840 -0.71638 +H 5.01604 1.34743 0.90301 +H 3.97881 1.89637 -2.02512 +H 5.31857 2.80598 -1.17043 +H 3.86726 3.31584 0.55370 + +15 +-1477.67 +N 1.07758 -0.08415 0.20641 +C 2.41713 0.14696 -0.31784 +C 2.55971 -0.60631 -1.60767 +C 3.47800 -1.55404 -1.84549 +C 2.59609 1.62157 -0.53252 +C 3.55190 2.36923 0.03595 +H 1.00532 0.38288 1.10836 +H 0.98094 -1.07893 0.40119 +H 3.14562 -0.21911 0.41665 +H 1.85382 -0.35582 -2.39771 +H 4.20509 -1.84672 -1.09528 +H 3.51546 -2.05729 -2.80652 +H 1.88415 2.10508 -1.19975 +H 4.28745 1.94242 0.70992 +H 3.61400 3.43410 -0.16782 + +13 +-1317.4 +N 1.03481 -0.00149 0.25962 +C 2.47000 0.00000 0.00000 +C 2.72737 -0.74458 -1.28393 +C 3.33827 -0.31348 -2.39883 +C 2.95202 1.36117 0.00000 +C 3.34930 2.48307 0.00000 +H 0.86000 0.53810 1.10475 +H 0.73681 -0.95153 0.46295 +H 2.96515 -0.55102 0.80890 +H 2.37225 -1.77402 -1.28865 +H 3.72443 0.69595 -2.49576 +H 3.45243 -0.97046 -3.25540 +H 3.69833 3.48948 -0.00692 + +11 +-1158.3 +N 1.01165 0.00384 -0.00774 +C 2.47000 0.00000 0.00000 +C 2.94997 -0.78259 -1.15022 +C 3.34140 -1.42272 -2.08924 +C 2.95202 1.36117 0.00000 +C 3.34930 2.48307 0.00000 +H 0.68591 0.47991 0.82928 +H 0.68649 -0.95723 0.05523 +H 2.80261 -0.49776 0.91896 +H 3.68477 -1.98060 -2.92946 +H 3.70036 3.48885 -0.01082 + +16 +-1600.59 +C 0.89359 0.04695 -0.35035 +C 1.92496 0.27622 0.47131 +C 2.91737 1.32744 0.14308 +C 2.43007 2.79399 0.28923 +C 3.83855 3.13032 0.82094 +C 3.94006 1.65582 1.26361 +H 0.16499 -0.72387 -0.12163 +H 0.74861 0.61766 -1.26300 +H 2.04931 -0.31256 1.37547 +H 3.41046 1.13673 -0.82070 +H 1.63624 2.94928 1.02954 +H 2.14960 3.29567 -0.64098 +H 4.55310 3.40686 0.03682 +H 3.88084 3.87279 1.62168 +H 4.92818 1.20106 1.15319 +H 3.58392 1.48502 2.28647 + +16 +-1620.42 +C 0.79675 1.38843 -0.62875 +C -0.32286 0.95376 0.27655 +C -1.39414 0.00815 -0.18700 +C -0.79286 -1.37843 0.07362 +C 0.70895 -1.19744 -0.17414 +C 0.97929 0.20729 0.28444 +H 0.70378 1.21487 -1.69438 +H 1.32080 2.30547 -0.37903 +H -0.58638 1.54598 1.14117 +H -2.32930 0.14462 0.36281 +H -1.59560 0.14733 -1.25503 +H -0.95572 -1.65037 1.12478 +H -1.23687 -2.15883 -0.55118 +H 1.29429 -1.93224 0.38498 +H 0.94084 -1.30652 -1.23932 +H 1.61567 0.28404 1.15451 + +15 +-1484.52 +N 1.67730 -0.75715 -0.45115 +C 3.02288 -0.40634 -0.02646 +C 3.05620 1.02654 0.39421 +C 3.87801 1.94695 -0.13268 +C 3.89118 3.32264 0.30343 +C 4.71269 4.24325 -0.21294 +H 1.66585 -1.73187 -0.74440 +H 1.44268 -0.21147 -1.27933 +H 3.72995 -0.60686 -0.83859 +H 3.30851 -1.03433 0.82379 +H 2.36570 1.30171 1.18894 +H 4.57070 1.66522 -0.92288 +H 3.19664 3.61399 1.08894 +H 5.42502 4.00936 -0.99755 +H 4.68678 5.26706 0.14740 + +13 +-1324.42 +N 1.85269 -0.35328 1.55861 +C 2.41566 -0.03958 0.25589 +C 2.97301 1.34521 0.25820 +C 4.25674 1.63646 0.00000 +C 4.72607 2.96181 0.00000 +C 5.12335 4.08371 0.00000 +H 1.49144 -1.30513 1.54471 +H 1.05036 0.24851 1.73465 +H 1.63706 -0.11638 -0.51044 +H 3.18797 -0.77722 0.01261 +H 2.27493 2.15211 0.47041 +H 4.97022 0.84555 -0.21167 +H 5.47816 5.08784 0.00287 + +15 +-1482.23 +N 0.82180 0.09191 0.09824 +C 2.27992 0.18894 0.15441 +C 2.83383 1.60337 0.15224 +C 2.05756 2.70405 0.19136 +C 4.28325 1.78490 0.10955 +C 5.21149 0.81824 0.09351 +H 0.55937 -0.89104 0.13143 +H 0.51495 0.43311 -0.81163 +H 2.68059 -0.36144 -0.70522 +H 2.61577 -0.32183 1.06391 +H 0.97539 2.63409 0.24412 +H 2.47054 3.70766 0.19290 +H 4.63989 2.81458 0.09608 +H 4.97187 -0.23786 0.11182 +H 6.26581 1.07899 0.06658 + +13 +-1323.22 +N 2.67798 -0.64086 1.35413 +C 2.46874 -0.02858 0.04484 +C 2.96470 1.39699 0.00000 +C 2.11615 2.43563 -0.08488 +C 4.34716 1.65322 0.00000 +C 5.51739 1.87011 0.00000 +H 2.26126 -1.56921 1.35890 +H 2.17957 -0.09582 2.05538 +H 1.39972 -0.07608 -0.19801 +H 2.98757 -0.62234 -0.71742 +H 1.04116 2.29093 -0.10326 +H 2.47587 3.45965 -0.13259 +H 6.56526 2.05870 0.00589 + +13 +-1326.82 +N 1.01432 -0.01978 0.01560 +C 2.47000 0.00000 0.00000 +C 2.95202 1.36117 0.00000 +C 3.34930 2.48307 0.00000 +C 3.81863 3.80842 0.00000 +C 2.97879 4.84881 0.00479 +H 0.69403 -0.98092 -0.08135 +H 0.67050 0.48297 -0.80028 +H 2.82941 -0.53205 -0.88723 +H 2.84379 -0.53891 0.87652 +H 4.89080 3.97524 -0.00247 +H 1.90148 4.71153 0.01063 +H 3.35651 5.86565 0.00639 + +11 +-1160.48 +N 1.01489 -0.01959 0.01902 +C 2.47000 0.00000 0.00000 +C 2.95202 1.36117 0.00000 +C 3.34930 2.48307 0.00000 +C 3.86151 3.92725 -0.00080 +C 4.26213 5.05730 -0.00098 +H 0.69358 -0.98199 -0.05847 +H 0.66629 0.46716 -0.80530 +H 2.82785 -0.53263 -0.88748 +H 2.84543 -0.53852 0.87610 +H 4.61684 6.06191 0.00046 + +17 +-1621.73 +N 1.02676 -0.51664 0.07743 +C 2.48473 -0.53223 0.11676 +C 3.04062 0.87501 -0.09435 +C 4.57006 0.87051 -0.04904 +C 5.13095 2.24770 -0.26067 +C 5.88205 2.89743 0.63766 +H 0.67453 -1.46866 0.16970 +H 0.70989 -0.18091 -0.83133 +H 2.86035 -1.20885 -0.65899 +H 2.80966 -0.92424 1.08670 +H 2.64995 1.54795 0.67983 +H 2.70063 1.26737 -1.06149 +H 4.96270 0.21338 -0.83476 +H 4.90995 0.45831 0.90933 +H 4.91023 2.73055 -1.21052 +H 6.13188 2.45836 1.59849 +H 6.26244 3.89241 0.42779 + +15 +-1466.18 +N 1.14371 -0.33485 0.22916 +C 2.58589 -0.30986 0.45591 +C 3.19978 0.93357 -0.18883 +C 4.70284 1.04468 0.06962 +C 5.46696 0.00361 -0.63346 +C 6.09284 -0.84714 -1.20782 +H 0.75711 -1.19099 0.62531 +H 0.95803 -0.37924 -0.77252 +H 3.02728 -1.22250 0.04219 +H 2.77491 -0.30628 1.53476 +H 2.71320 1.82843 0.22048 +H 3.00525 0.93113 -1.26935 +H 4.90428 0.99535 1.14593 +H 5.04720 2.02810 -0.27204 +H 6.64761 -1.60001 -1.71736 + +18 +-1637.27 +N 0.98123 -0.02662 0.01882 +C 2.43938 -0.03283 0.01367 +C 2.97295 1.39811 -0.00533 +C 4.50299 1.41676 -0.00015 +C 5.03613 2.84750 -0.01844 +N 6.49451 2.84137 -0.02779 +H 0.64050 -0.98686 -0.01067 +H 0.63751 0.42215 -0.82946 +H 2.79749 -0.58389 -0.86267 +H 2.79684 -0.55646 0.90669 +H 2.59768 1.94609 0.86850 +H 2.60436 1.92129 -0.89699 +H 4.87772 0.86949 -0.87423 +H 4.87145 0.89334 0.89101 +H 4.68071 3.39752 0.85997 +H 4.67642 3.37309 -0.90960 +H 6.84068 2.39085 0.81867 +H 6.83534 3.80171 0.00263 + +8 +-967.43 +N 1.00000 0.00000 0.00000 +C 2.15101 0.00000 0.00000 +C 3.55701 0.00000 0.00000 +C 4.21403 1.13799 0.00000 +C 5.62003 1.13799 0.00000 +N 6.77104 1.13799 0.00000 +H 4.05725 -0.96321 -0.00000 +H 3.71379 2.10120 -0.00000 + +14 +-1448.78 +C 0.95292 -0.02206 0.01183 +C 2.15298 -0.00705 0.01062 +C 3.59942 0.01131 0.00550 +C 4.26706 1.05485 0.93949 +C 5.34940 -0.00504 1.23054 +C 4.29393 -1.07156 0.87272 +H -0.11303 -0.03536 0.01318 +H 4.01193 0.04848 -1.01252 +H 3.67854 1.33118 1.82303 +H 4.62389 1.96722 0.45370 +H 6.19750 0.02747 0.53703 +H 5.72614 -0.03246 2.25586 +H 4.67332 -1.94236 0.33095 +H 3.71328 -1.41755 1.73672 + +6 +-785.04 +N 0.82332 0.00000 0.00000 +C 1.98303 0.00000 0.00000 +C 3.51408 0.00000 0.00000 +C 4.71410 0.00000 0.00000 +C 6.24515 0.00000 0.00000 +N 7.40486 0.00000 0.00000 + +10 +-1112.08 +N 1.00000 0.00000 0.00000 +C 2.15101 0.00000 0.00000 +C 3.59501 0.00000 0.00000 +C 4.13089 1.42652 0.01045 +C 5.59715 1.42142 0.01031 +N 6.75648 1.39862 0.01005 +H 3.96821 -0.53462 -0.88231 +H 3.96822 -0.54750 0.87438 +H 3.76564 1.96349 0.89459 +H 3.76552 1.97644 -0.86563 + +16 +-1495. +N 1.55565 -0.36296 -0.94826 +C 2.60179 -0.16861 0.04348 +C 2.96585 1.27809 0.09770 +C 4.20231 1.75649 -0.12002 +C 4.56623 3.20340 -0.06459 +N 5.61001 3.39765 0.92927 +H 1.31606 -1.35211 -0.98417 +H 1.93356 -0.13407 -1.86696 +H 3.46531 -0.79601 -0.20250 +H 2.23310 -0.48229 1.02551 +H 2.15711 1.96358 0.34288 +H 5.01144 1.07141 -0.36517 +H 3.70175 3.83027 0.17998 +H 4.93642 3.51774 -1.04604 +H 5.23160 3.16425 1.84642 +H 5.84629 4.38727 0.96899 + +16 +-1494.17 +N 2.62452 -0.52471 1.27458 +C 2.40979 0.14431 -0.00100 +C 2.83371 1.59072 0.06465 +C 1.92861 2.57421 -0.10124 +C 4.31072 1.81643 0.30250 +N 4.72330 3.21745 0.25322 +H 2.22459 -1.46023 1.22991 +H 2.09441 -0.02807 1.99110 +H 1.35158 0.05491 -0.27260 +H 2.98037 -0.36971 -0.78275 +H 0.87859 2.36259 -0.27376 +H 2.20968 3.62160 -0.04833 +H 4.88620 1.26266 -0.44906 +H 4.58419 1.41875 1.28567 +H 4.63073 3.54670 -0.70611 +H 5.71625 3.26996 0.47506 + +14 +-1337.98 +N 1.01581 -0.02046 0.04343 +C 2.47000 0.00000 0.00000 +C 2.95202 1.36117 0.00000 +C 3.34930 2.48307 0.00000 +C 3.83132 3.84424 0.00000 +N 2.72316 4.77348 -0.15547 +H 0.69028 -0.97473 -0.08828 +H 0.65459 0.52276 -0.73859 +H 2.81204 -0.52378 -0.89902 +H 2.86116 -0.54659 0.86404 +H 4.54690 3.99529 -0.81523 +H 4.35370 4.06527 0.93635 +H 2.23611 4.56434 -1.02515 +H 3.08880 5.71842 -0.24551 + +16 +-1480.89 +N 0.47091 0.20197 0.01872 +C 1.83666 -0.01652 -0.46794 +C 2.88926 0.46335 0.54688 +N 4.24639 0.26756 0.01409 +C 5.25955 0.14815 1.05789 +C 4.79393 -1.05812 0.28527 +H -0.18568 -0.12555 -0.68948 +H 0.30615 1.20433 0.11093 +H 1.96262 0.50901 -1.42187 +H 1.96653 -1.08712 -0.66109 +H 2.72907 -0.04448 1.50774 +H 2.74987 1.53610 0.73094 +H 4.95914 0.24757 2.09395 +H 6.23464 0.55783 0.82014 +H 5.45038 -1.45974 -0.47711 +H 4.16773 -1.78761 0.78591 + +12 +-1216.27 +N 4.83101 -2.22995 -0.48340 +C 4.28279 -1.24086 -0.26899 +C 3.59501 0.00000 0.00000 +N 4.50508 1.15996 0.00549 +C 4.57019 1.87207 -1.26850 +C 3.81466 2.44233 -0.09489 +H 3.12800 -0.06051 0.99072 +H 2.76960 0.12084 -0.71447 +H 4.01006 1.49405 -2.11495 +H 5.53169 2.30801 -1.51411 +H 4.26664 3.26451 0.44818 +H 2.73191 2.45489 -0.13016 + +16 +-1492.5 +N 1.36931 -0.51671 -0.59250 +C 2.75488 -0.30920 -0.13350 +C 3.14856 1.19726 -0.13516 +N 2.10502 1.98536 0.54039 +C 4.47997 1.54853 0.46961 +C 5.39122 0.71959 0.99696 +H 1.18163 -1.51841 -0.62826 +H 1.28736 -0.18048 -1.55268 +H 3.43631 -0.87455 -0.77917 +H 2.83275 -0.72128 0.87960 +H 3.17097 1.53043 -1.18097 +H 2.10710 1.72011 1.52551 +H 1.21434 1.60336 0.20228 +H 4.71528 2.61297 0.45466 +H 5.24972 -0.35381 1.05109 +H 6.32112 1.11351 1.39845 + +14 +-1335.94 +N 0.95305 -0.05132 0.21663 +C 2.40902 -0.01429 -0.02340 +C 2.97739 1.43282 0.00000 +N 2.46948 2.16149 1.17068 +C 4.42139 1.43282 0.00000 +C 5.61155 1.43282 0.00000 +H 0.63464 -1.01908 0.15223 +H 0.47985 0.45011 -0.53719 +H 2.62849 -0.48502 -0.98870 +H 2.89099 -0.62222 0.75118 +H 2.60972 1.95668 -0.89059 +H 2.88600 1.74491 2.00282 +H 1.48007 1.90213 1.24604 +H 6.67702 1.44480 0.00504 + +14 +-1357.47 +N 1.17304 0.15245 0.49197 +C 2.41487 0.21527 0.15458 +N 3.26626 1.26920 0.32867 +C 2.70744 2.59172 0.33379 +C 3.95222 3.04886 -0.42831 +C 4.18870 1.56751 -0.72731 +H 0.80134 -0.77384 0.25639 +H 2.90743 -0.65985 -0.30623 +H 2.58767 3.00013 1.34000 +H 1.77690 2.68986 -0.23559 +H 3.76841 3.68392 -1.29874 +H 4.72138 3.50777 0.20256 +H 3.84604 1.24506 -1.71643 +H 5.19696 1.19619 -0.53047 + +16 +-1604.07 +C 1.25564 -0.81351 0.16705 +C 2.21245 0.00538 -0.28874 +C 3.17846 0.74495 0.59262 +C 4.61591 0.39647 0.33045 +C 5.48619 1.29179 -0.51525 +C 5.71176 1.21066 0.96906 +H 0.58555 -1.32244 -0.51894 +H 1.11866 -0.99653 1.22872 +H 2.31165 0.15986 -1.36085 +H 2.96296 0.53761 1.64805 +H 3.01461 1.82038 0.44958 +H 4.77489 -0.67573 0.27637 +H 5.06530 2.20860 -0.91234 +H 6.21560 0.82290 -1.16558 +H 6.59131 0.68343 1.32185 +H 5.43714 2.06697 1.57434 + +14 +-1363.56 +N 1.24779 1.20150 -1.78571 +C 2.49957 1.38039 -1.54949 +N 3.27543 0.46844 -0.91348 +C 4.51973 0.88990 -0.29036 +C 5.68165 -0.05873 -0.20264 +C 5.75633 1.13710 -1.10677 +H 0.87667 2.01980 -2.28135 +H 3.02634 2.30023 -1.85848 +H 2.74110 -0.29948 -0.51767 +H 4.35551 1.53173 0.57208 +H 5.58698 -1.03460 -0.66449 +H 6.27683 -0.04980 0.70276 +H 6.40087 1.95743 -0.81424 +H 5.70980 0.96507 -2.17585 + +14 +-1369.8 +N 2.33899 -0.71923 -1.25619 +C 2.30072 0.09972 -0.17987 +N 1.43630 0.04845 0.76438 +C 3.36162 1.12375 -0.10937 +C 3.49447 2.16840 -1.19420 +C 3.00979 2.56693 0.16661 +H 2.87228 -0.39424 -2.05438 +H 1.47387 -1.17905 -1.50642 +H 0.79074 -0.72408 0.59371 +H 4.27982 0.76478 0.34611 +H 2.77077 2.18482 -2.00084 +H 4.49391 2.47123 -1.48420 +H 3.67641 3.13026 0.80890 +H 1.96212 2.81894 0.28874 + +12 +-1208.21 +N 2.93107 -1.54880 0.70214 +C 2.38480 -0.52593 0.14990 +N 2.98373 0.67145 -0.06585 +C 4.40745 0.84817 0.11555 +C 4.76412 2.24545 -0.17085 +C 5.05432 3.38733 -0.40626 +H 2.25181 -2.31624 0.74777 +H 1.33788 -0.55444 -0.19909 +H 2.55638 1.29462 -0.73996 +H 4.95635 0.18265 -0.56015 +H 4.69260 0.59798 1.14344 +H 5.31313 4.40085 -0.61052 + +14 +-1372.15 +N 2.70054 -1.28818 -1.15336 +C 2.47544 -0.37687 -0.16165 +N 1.61106 -0.60119 0.77060 +C 3.26257 0.93043 -0.15091 +C 4.72621 0.64175 0.02999 +C 5.67638 0.96804 -0.85632 +H 3.59302 -1.19715 -1.63080 +H 2.47112 -2.24977 -0.93642 +H 1.14872 -1.49626 0.59963 +H 2.91006 1.56487 0.66912 +H 3.06652 1.45425 -1.09308 +H 5.00906 0.14598 0.95681 +H 5.44108 1.47965 -1.78494 +H 6.72043 0.74305 -0.65901 + +12 +-1214.56 +N 1.21838 -0.02774 0.57381 +C 2.41895 -0.14952 -0.06311 +N 2.71361 -1.22742 -0.71258 +C 3.40892 1.01038 -0.06698 +C 3.57916 1.61025 1.26711 +C 3.72781 2.10322 2.35130 +H 0.93322 0.90314 0.85969 +H 0.45926 -0.62797 0.28136 +H 1.96209 -1.91013 -0.59760 +H 3.03284 1.76153 -0.77070 +H 4.37421 0.65680 -0.44586 +H 3.86932 2.53480 3.31619 + +12 +-1231.06 +N 0.94980 0.02437 -0.23469 +N 2.34864 0.00059 -0.13362 +C 3.14598 1.10454 -0.07049 +C 4.45144 0.67483 0.04868 +C 4.42779 -0.74184 0.04896 +C 3.10862 -1.12837 -0.07004 +H 0.55953 0.83698 0.23694 +H 0.53284 -0.78103 0.22596 +H 2.73170 2.10135 -0.12117 +H 5.32314 1.31119 0.11905 +H 5.27868 -1.40793 0.11964 +H 2.66184 -2.11107 -0.12024 + +14 +-1336.05 +N 0.90138 1.14204 -0.75525 +N 2.20166 0.79245 -0.88914 +C 2.97718 1.40243 -0.05470 +C 4.42111 1.09621 -0.11171 +C 5.24524 1.56393 -1.28645 +C 5.43159 2.20468 0.05710 +H 0.32701 0.50321 -1.31176 +H 0.73302 2.06335 -1.16755 +H 2.62607 2.12682 0.70189 +H 4.67939 0.12885 0.30773 +H 4.74946 2.13334 -2.06486 +H 6.02029 0.89983 -1.65155 +H 6.34070 1.98134 0.60402 +H 5.07687 3.22121 0.18386 + +14 +-1339. +N 0.82859 0.76884 0.36554 +N 2.13421 0.65470 0.70198 +C 2.92689 1.17258 -0.18312 +C 4.42210 1.13493 0.00627 +C 4.91898 2.53897 0.18961 +C 5.77666 3.14827 -0.63904 +H 0.28408 0.10081 0.91870 +H 0.46818 1.68170 0.65864 +H 2.55294 1.64737 -1.10942 +H 4.86287 0.66063 -0.87698 +H 4.67426 0.53462 0.88652 +H 4.55710 3.07456 1.06542 +H 6.17555 2.65223 -1.51860 +H 6.10664 4.16455 -0.44651 + +12 +-1183.71 +N 0.88469 0.21321 0.28711 +N 2.21070 -0.04788 0.23868 +C 2.92472 1.00458 -0.01399 +C 4.42351 0.92103 -0.09895 +C 4.89595 1.37263 -1.41508 +C 5.28780 1.74061 -2.48905 +H 0.39286 -0.61191 0.64176 +H 0.50785 0.35138 -0.65487 +H 2.47230 2.00447 -0.15481 +H 4.74844 -0.10634 0.09497 +H 4.83607 1.56334 0.68595 +H 5.63868 2.06290 -3.44357 + +12 +-1246.86 +C -1.40020 0.05651 -0.38614 +C -0.41397 -0.75114 0.54634 +O -0.56753 0.46269 1.45577 +C -0.34701 1.12807 0.10195 +C 0.97768 0.66145 -0.38390 +C 0.93164 -0.64196 -0.07562 +H -1.40188 -0.19520 -1.44995 +H -2.42327 0.17986 -0.01831 +H -0.73524 -1.68820 0.99985 +H -0.59721 2.18772 0.08280 +H 1.76683 1.23330 -0.84130 +H 1.67257 -1.40984 -0.21580 + +14 +-1446.88 +C 5.39435 -1.74845 -0.51709 +C 4.57034 -0.94516 -0.17805 +C 3.55383 0.02938 0.23701 +C 4.27140 1.34432 0.24454 +C 4.39842 2.17051 -1.01225 +C 3.48802 2.62524 0.09403 +H 6.12851 -2.46041 -0.81967 +H 3.17763 -0.19964 1.23895 +H 2.70670 0.02848 -0.45686 +H 5.09579 1.36112 0.95152 +H 3.94637 1.79933 -1.92512 +H 5.32469 2.71228 -1.16714 +H 3.79666 3.48048 0.68490 +H 2.41875 2.56833 -0.07561 + +12 +-1274.65 +C 0.40669 1.45979 0.52441 +C 0.85428 0.36662 -0.40407 +O 0.92257 -1.00970 0.11468 +C -0.41071 -1.37775 0.27635 +C -1.28962 -0.40567 0.02413 +C -0.60560 0.81672 -0.38567 +H 0.71765 2.47250 0.29617 +H 0.36775 1.24550 1.58631 +H 1.46621 0.62239 -1.26000 +H -0.57307 -2.38955 0.60151 +H -2.36309 -0.49731 0.10647 +H -0.98149 1.35110 -1.24744 + +14 +-1396.44 +C -0.02035 0.84762 -0.05013 +C -0.74471 -0.45967 -0.14896 +C 0.76195 -0.44527 -0.03944 +C 1.50826 -0.92313 1.19696 +C 1.12097 -2.14129 1.99960 +O 2.17246 -2.18992 1.03355 +H 0.03868 1.46623 -0.93820 +H -0.10668 1.40602 0.87476 +H -1.17674 -0.73414 -1.10449 +H -1.32576 -0.78062 0.70749 +H 1.29581 -0.66097 -0.96651 +H 2.07710 -0.15871 1.71989 +H 0.19761 -2.65228 1.75957 +H 1.39861 -2.17451 3.04544 + +14 +-1410.15 +C 0.93639 0.00170 0.99837 +C 0.29285 0.97591 -0.02696 +C -1.21098 0.77926 0.08271 +C -1.22424 -0.75025 0.09203 +C 0.27755 -0.97334 -0.01581 +O 0.74288 -0.00914 -1.06430 +H 2.02984 -0.00719 1.02373 +H 0.53382 0.01117 2.01406 +H 0.72968 1.96757 -0.14380 +H -1.62522 1.20349 1.00208 +H -1.74593 1.18666 -0.77986 +H -1.76564 -1.15967 -0.76599 +H -1.64503 -1.15741 1.01650 +H 0.69693 -1.97363 -0.12053 + +14 +-1413.82 +C 0.81467 1.32451 -0.62274 +C -0.34827 1.00363 0.27911 +C -1.37632 0.01000 -0.15215 +C -0.70902 -1.34263 0.09918 +O 0.71051 -1.11064 0.04117 +C 0.94588 0.26486 0.42563 +H 0.78043 1.01100 -1.65946 +H 1.33808 2.25948 -0.46175 +H -0.65342 1.68762 1.05531 +H -2.31616 0.09988 0.40118 +H -1.59731 0.13598 -1.21837 +H -0.94673 -1.71895 1.09978 +H -0.99655 -2.09221 -0.64306 +H 1.56632 0.46269 1.29145 + +14 +-1419.26 +C 0.78487 1.37714 -0.11275 +C -0.70911 1.19855 0.19197 +C -0.97395 -0.23544 -0.14697 +O -0.63982 -1.18570 0.86742 +C 0.32748 -0.96462 -0.16147 +C 1.41784 0.00700 0.16820 +H 0.90816 1.61836 -1.17554 +H 1.24198 2.18139 0.47027 +H -1.31815 1.88136 -0.40835 +H -0.91630 1.38774 1.25174 +H -1.74394 -0.44693 -0.86880 +H 0.53701 -1.72473 -0.89433 +H 1.70540 -0.08097 1.22244 +H 2.30791 -0.14998 -0.44892 + +12 +-1273.24 +C 0.96316 -1.04126 -0.06953 +C -0.47711 -1.50187 -0.02833 +C -1.29271 -0.43354 -0.00468 +C -0.57128 0.84797 -0.03765 +O 0.34985 1.17815 -1.09049 +C 0.89492 0.46557 0.02021 +H 1.51167 -1.45021 0.78433 +H 1.44886 -1.35908 -0.99626 +H -0.78875 -2.53577 -0.02904 +H -2.37294 -0.48740 0.01380 +H -0.92736 1.63946 0.60866 +H 1.56753 0.95054 0.70859 + +14 +-1424.24 +C 0.43501 1.30579 0.13052 +C -1.06204 1.05624 -0.06469 +C -1.39164 -0.40050 0.07540 +C -0.41940 -1.32419 0.04658 +C 1.02658 -0.97132 -0.15655 +O 1.19861 0.36872 -0.63175 +H 0.69175 2.31256 -0.21463 +H 0.72095 1.23678 1.18755 +H -1.36636 1.37807 -1.06770 +H -1.62975 1.64572 0.66315 +H -2.43091 -0.68987 0.19466 +H -0.66336 -2.37579 0.16268 +H 1.58387 -1.09730 0.77819 +H 1.46633 -1.63843 -0.90456 + +16 +-1567.83 +C 0.74007 1.27859 -0.20172 +C -0.72515 1.23583 0.21998 +C -1.38316 -0.05595 -0.24758 +O -0.66452 -1.19249 0.23404 +C 0.67682 -1.22797 -0.25543 +C 1.45422 -0.00371 0.21032 +H 0.80183 1.39640 -1.29056 +H 1.23592 2.14743 0.24527 +H -1.26190 2.10308 -0.17835 +H -0.77511 1.28831 1.31467 +H -2.40317 -0.11694 0.14337 +H -1.44356 -0.09974 -1.34074 +H 1.14789 -2.13763 0.12992 +H 0.66336 -1.29967 -1.34939 +H 1.53281 -0.02395 1.30429 +H 2.47099 -0.02095 -0.19533 + +12 +-1289.46 +C 1.47939 -0.26187 0.05080 +C 0.43881 -1.34156 -0.00981 +C -0.86414 -1.04491 -0.10449 +O -1.35850 0.24119 -0.15403 +C -0.45213 1.27903 -0.10405 +C 0.87337 1.10968 -0.00935 +H 2.05021 -0.36327 0.98033 +H 2.17592 -0.38522 -0.78571 +H 0.76431 -2.37531 0.02475 +H -1.66163 -1.77293 -0.15197 +H -0.95079 2.23676 -0.15119 +H 1.53436 1.96857 0.02559 + +14 +-1429.71 +C 0.39987 1.37398 0.31049 +C 1.34024 0.29687 -0.21422 +O 0.98506 -1.01554 0.24264 +C -0.35503 -1.29102 0.18972 +C -1.32511 -0.38984 -0.00097 +C -1.03075 1.07077 -0.12261 +H 0.70456 2.36353 -0.04574 +H 0.44536 1.38794 1.40692 +H 2.36125 0.49613 0.12795 +H 1.35896 0.29159 -1.31126 +H -0.53781 -2.34731 0.34231 +H -2.36154 -0.71089 -0.04101 +H -1.18575 1.37754 -1.16346 +H -1.72905 1.64556 0.49556 + +16 +-1605.65 +C 0.81948 0.08709 0.05934 +C 2.28821 0.05880 0.32669 +C 3.17940 0.86783 -0.26760 +C 4.62320 0.86838 -0.01823 +C 5.44255 -0.31889 -0.45183 +C 5.55862 0.98051 -1.19348 +H 0.49116 -0.88538 -0.31995 +H 0.54669 0.85030 -0.67621 +H 0.27626 0.29655 0.98584 +H 2.63607 -0.67382 1.05151 +H 2.81871 1.60238 -0.98599 +H 4.92101 1.37149 0.89712 +H 4.94767 -1.14423 -0.95126 +H 6.26905 -0.61930 0.18176 +H 6.46573 1.55988 -1.06375 +H 5.14558 1.02730 -2.19486 + +14 +-1359.51 +C 0.70342 1.17578 -0.24506 +C -0.73993 1.17389 0.25790 +O -1.43124 0.00232 -0.19909 +C -0.74150 -1.17711 0.24245 +C 0.70153 -1.17476 -0.26020 +O 1.39258 -0.00355 0.19636 +H 0.73607 1.20790 -1.34044 +H 1.24114 2.04714 0.14065 +H -1.27577 2.05055 -0.11682 +H -0.77225 1.19182 1.35330 +H -0.77444 -1.20906 1.33795 +H -1.27958 -2.04837 -0.14319 +H 1.23711 -2.05209 0.11380 +H 0.73365 -1.19296 -1.35573 + +12 +-1222.66 +C 0.30947 1.35019 0.16435 +C 1.34842 0.28048 -0.15477 +O 0.96831 -0.99499 0.38743 +C -0.36868 -1.23888 0.19163 +C -1.25985 -0.31879 -0.19463 +O -0.97480 1.01092 -0.38424 +H 0.61031 2.31383 -0.25834 +H 0.19447 1.47322 1.24842 +H 2.31912 0.55038 0.27274 +H 1.47219 0.16596 -1.23887 +H -0.61475 -2.27343 0.38755 +H -2.30058 -0.53266 -0.39549 + +14 +-1365.17 +C 0.69646 1.24032 -0.21706 +C -0.74983 1.19839 0.24389 +O -1.37608 0.00252 -0.21150 +C -0.66995 -1.14563 0.24316 +O 0.66804 -1.17329 -0.23887 +C 1.39619 -0.03644 0.21522 +H 0.71091 1.29091 -1.31212 +H 1.20956 2.12299 0.17490 +H -1.30379 2.04841 -0.16706 +H -0.82281 1.25226 1.33705 +H -0.68867 -1.20365 1.33842 +H -1.18347 -2.02902 -0.14607 +H 1.50146 -0.08496 1.30576 +H 2.40099 -0.08304 -0.21673 + +12 +-1191.44 +C 0.14612 0.98644 -0.15630 +O -0.70041 -0.12826 0.13802 +C 0.70540 -0.40556 0.00543 +C 1.36759 -0.90456 1.27486 +C 1.23011 -2.32297 1.76818 +O 2.40363 -1.88163 1.07765 +H 0.09484 1.40472 -1.15337 +H 0.31454 1.71015 0.63047 +H 1.00960 -0.90742 -0.90995 +H 1.55209 -0.15298 2.03672 +H 0.55149 -2.98437 1.24376 +H 1.31073 -2.50495 2.83175 + +14 +-1404.56 +C 0.97998 -0.01935 0.95183 +C 0.28802 -1.03230 -0.02758 +C 0.79663 -0.03093 -1.12465 +C 0.24855 0.96102 -0.03531 +O -1.17493 0.71238 0.09060 +C -1.21237 -0.72425 0.10252 +H 2.07524 0.00088 0.95127 +H 0.61877 -0.02102 1.98408 +H 0.63232 -2.06441 -0.05209 +H 0.25966 -0.04416 -2.07729 +H 1.87489 -0.01204 -1.31672 +H 0.53403 2.01133 -0.06649 +H -1.79212 -1.08960 -0.74954 +H -1.63493 -1.07946 1.04615 + +12 +-1206.6 +C 0.69397 1.25721 -0.63942 +C -0.30259 1.01163 0.45651 +O -1.34449 0.05058 0.19557 +C -0.72512 -1.24457 0.12754 +O 0.70512 -1.11603 0.18330 +C 1.00113 0.26969 0.44865 +H 0.47422 0.88114 -1.63066 +H 1.22980 2.19852 -0.63153 +H -0.46255 1.77597 1.20379 +H -1.06285 -1.84676 0.97581 +H -1.00623 -1.72849 -0.81166 +H 1.74735 0.51806 1.19108 + +14 +-1415.17 +C 0.80022 1.40205 -0.57155 +C -0.34361 0.88693 0.26081 +C -1.35969 -0.05421 -0.28926 +O -0.75436 -1.35865 -0.27878 +C 0.67525 -1.19889 -0.28334 +C 0.94970 0.15910 0.26381 +H 0.74587 1.30080 -1.64902 +H 1.30510 2.30167 -0.23560 +H -0.65276 1.41255 1.15111 +H -2.26438 -0.08776 0.32345 +H -1.63469 0.19893 -1.31774 +H 1.11330 -1.98834 0.33293 +H 1.03851 -1.30520 -1.31045 +H 1.55568 0.16992 1.15733 + +12 +-1211.77 +C 0.67132 1.21136 -0.27604 +O -0.76012 1.37262 -0.21246 +C -1.35870 0.06383 -0.29849 +C -0.32634 -0.90061 0.16159 +O 0.71236 -1.22105 -0.77028 +C 0.95773 -0.17484 0.17571 +H 1.00067 1.38087 -1.30638 +H 1.13136 1.96001 0.37500 +H -2.24797 0.04979 0.33765 +H -1.65644 -0.12104 -1.33565 +H -0.59529 -1.58199 0.94970 +H 1.66668 -0.30327 0.97480 + +12 +-1285.91 +C 0.24082 -1.39869 0.04185 +O -1.10692 -0.89290 0.01503 +C -1.27551 0.46464 -0.00137 +C -0.29021 1.36992 -0.01119 +C 1.07853 0.93939 -0.00837 +C 1.33922 -0.37254 0.01632 +H 0.35246 -2.06651 -0.81937 +H 0.33976 -2.00811 0.94668 +H -2.32600 0.72464 -0.00751 +H -0.50532 2.43208 -0.02416 +H 1.86867 1.68322 -0.02632 +H 2.36331 -0.72837 0.01967 + +12 +-1224.69 +C 0.35137 1.27008 0.02001 +O 1.20979 0.33219 -0.62332 +C 1.02549 -0.97117 -0.07826 +C -0.42603 -1.29505 0.01933 +C -1.34484 -0.32830 -0.05123 +O -1.04573 1.00348 -0.15855 +H 0.55301 2.25539 -0.41125 +H 0.58270 1.32668 1.09182 +H 1.50642 -1.03425 0.90389 +H 1.52363 -1.67984 -0.74691 +H -0.72248 -2.33282 0.12062 +H -2.41330 -0.49621 -0.04008 + +16 +-1606.04 +C 0.99661 0.20420 -0.32454 +C 2.45965 0.05600 0.00288 +C 3.00124 -1.16604 0.14518 +C 3.24070 1.30449 0.08160 +C 2.84906 2.36605 1.07789 +C 4.10168 1.56986 1.29134 +H 0.86817 0.81414 -1.22495 +H 0.46486 0.68829 0.50145 +H 0.51411 -0.76194 -0.50896 +H 2.40694 -2.06961 0.05954 +H 4.06036 -1.28802 0.35140 +H 3.62181 1.64642 -0.87757 +H 2.02121 2.18372 1.75288 +H 2.95081 3.40217 0.77633 +H 5.05281 2.06498 1.13383 +H 4.10760 0.85347 2.10462 + +16 +-1551.39 +C 1.05694 -0.04431 -0.01768 +C 2.54723 -0.02842 -0.05298 +C 3.28500 -0.61764 -1.22833 +C 3.27249 0.87776 -1.01837 +C 4.50896 1.59621 -0.59563 +O 5.30832 1.84812 -1.74118 +H 0.68847 0.75255 0.63549 +H 0.70043 -1.00090 0.37636 +H 0.61954 0.09948 -1.01092 +H 2.97128 -0.17933 0.93397 +H 2.70917 -1.01506 -2.05706 +H 4.19659 -1.16805 -1.02396 +H 2.68075 1.47839 -1.70112 +H 5.10213 1.02074 0.12268 +H 4.25273 2.55606 -0.13753 +H 5.46357 0.98809 -2.16689 + +16 +-1550.73 +C 1.06470 0.09098 -0.11401 +C 2.55215 0.03701 -0.04192 +C 3.34012 -0.65311 -1.12754 +C 3.44617 0.84013 -0.96121 +C 2.90599 1.74513 -2.02151 +O 4.66391 1.32478 -0.37589 +H 0.69033 0.93073 0.47833 +H 0.63997 -0.83028 0.29948 +H 0.69007 0.19730 -1.13539 +H 2.88087 -0.10303 0.98247 +H 2.80698 -1.03831 -1.98940 +H 4.18588 -1.26488 -0.83552 +H 2.06903 1.30121 -2.56876 +H 3.68833 1.97591 -2.75268 +H 2.56618 2.68635 -1.57880 +H 5.00039 0.73347 0.31902 + +14 +-1418.62 +C 1.03728 -0.03278 -0.04409 +C 2.52791 -0.03226 -0.02179 +C 3.30129 -0.66232 -1.14866 +C 3.30100 0.83979 -0.98465 +C 4.53733 1.52682 -0.54757 +O 5.36560 1.90679 -1.36452 +H 0.65218 0.78370 0.57465 +H 0.65526 -0.97583 0.35906 +H 0.63968 0.09061 -1.05686 +H 2.91137 -0.16746 0.98366 +H 2.75881 -1.07445 -1.99248 +H 4.20804 -1.20629 -0.90637 +H 2.73541 1.40238 -1.72132 +H 4.66499 1.68667 0.53551 + +16 +-1553.26 +C 0.97183 -0.01486 0.02004 +C 2.48692 0.00877 0.02218 +C 3.15927 1.04816 0.95258 +C 4.23949 -0.01135 1.24645 +C 3.19735 -1.08955 0.86514 +O 3.68782 -2.23274 0.14316 +H 0.60180 -0.87671 -0.54420 +H 0.57369 0.89052 -0.44883 +H 0.56659 -0.07613 1.03540 +H 2.87295 0.06352 -1.00600 +H 2.56587 1.32138 1.83324 +H 3.51294 1.96078 0.46664 +H 5.10392 0.03608 0.57418 +H 4.59478 -0.04103 2.27978 +H 2.60831 -1.41996 1.73056 +H 4.20530 -1.87285 -0.59704 + +16 +-1548.92 +C 0.87696 0.00942 -0.25076 +C 2.35344 0.02509 0.04778 +C 2.67924 0.00136 1.51852 +C 3.27901 -0.70479 -0.89894 +C 3.24582 0.79801 -0.90094 +O 4.37347 1.47151 -0.32485 +H 0.67494 0.02010 -1.32743 +H 0.39092 0.88572 0.19075 +H 0.41276 -0.88985 0.16752 +H 3.75395 -0.09157 1.70822 +H 2.18722 -0.84879 2.00339 +H 2.32873 0.92066 1.99952 +H 2.84860 -1.21636 -1.75342 +H 4.14631 -1.21111 -0.49224 +H 2.77555 1.28405 -1.75124 +H 5.06279 0.85250 -0.03196 + +16 +-1545.83 +C 1.03089 0.00661 -0.05185 +C 2.52134 -0.01135 -0.01209 +C 3.34842 -0.74893 -1.04224 +C 2.73034 -1.51008 -2.16535 +C 3.31418 0.75721 -1.03901 +O 4.49639 1.41303 -0.56059 +H 0.64708 0.73336 0.67158 +H 0.63385 -0.97789 0.21464 +H 0.63967 0.28129 -1.03665 +H 2.88119 -0.03053 1.01057 +H 4.25065 -1.24024 -0.69437 +H 1.86888 -0.99576 -2.60194 +H 2.40156 -2.49393 -1.81577 +H 3.46593 -1.66212 -2.96160 +H 2.77034 1.25431 -1.83674 +H 4.92890 0.91905 0.15602 + +14 +-1428.79 +C 0.95120 -0.00267 0.08959 +C 2.46030 0.02639 -0.02743 +C 3.19830 1.07105 0.86110 +C 4.21653 -0.00214 1.31838 +C 3.22396 -1.05168 0.77735 +O 3.09124 -2.24578 0.93592 +H 0.53984 -0.86814 -0.44063 +H 0.51376 0.89900 -0.35162 +H 0.62600 -0.06085 1.13396 +H 2.78893 0.04947 -1.07437 +H 2.59561 1.47099 1.68568 +H 3.63365 1.91332 0.31479 +H 5.16644 0.00509 0.77644 +H 4.39350 -0.05039 2.39424 + +12 +-1307.56 +C 0.99636 -0.04102 -0.00697 +C 2.46444 0.10858 0.00040 +C 3.31037 1.19697 0.00265 +C 4.62724 0.67686 0.01033 +C 4.49863 -0.69210 0.01219 +O 3.18776 -1.04612 0.00611 +H 0.50228 0.93543 0.00155 +H 0.66372 -0.59917 0.87356 +H 0.67106 -0.58017 -0.90195 +H 3.01277 2.23617 -0.00083 +H 5.55573 1.22977 0.01403 +H 5.20302 -1.51176 0.01729 + +16 +-1567.57 +C 1.04721 -0.03990 0.04420 +C 2.56088 0.04422 0.03034 +C 3.11387 1.17490 0.87953 +C 4.49869 0.66475 1.19086 +C 4.25402 -0.81764 1.37981 +O 3.12412 -1.16523 0.56462 +H 0.70758 -0.89043 -0.55660 +H 0.59616 0.87366 -0.35453 +H 0.67082 -0.20484 1.05977 +H 2.91612 0.13736 -1.00281 +H 2.54420 1.28375 1.81068 +H 3.11178 2.13757 0.36073 +H 5.15736 0.82841 0.32969 +H 4.95624 1.13634 2.06443 +H 5.11667 -1.42439 1.09011 +H 3.99797 -1.04829 2.41914 + +14 +-1427.98 +C 1.11126 -0.04267 0.09769 +C 2.43094 0.01537 -0.09602 +C 3.27710 1.24050 0.01641 +C 4.43751 0.84206 -0.86037 +C 4.49926 -0.65546 -0.64374 +O 3.14109 -1.10079 -0.51210 +H 0.57589 -0.97637 -0.03835 +H 0.54226 0.83221 0.39176 +H 3.59920 1.38439 1.05240 +H 2.78291 2.14826 -0.34211 +H 4.20547 1.05968 -1.91022 +H 5.37231 1.34939 -0.60572 +H 4.97392 -1.17331 -1.48286 +H 5.03864 -0.90872 0.27654 + +14 +-1455.95 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.06678 -0.01799 0.04080 +C 5.81261 -0.74125 -1.04833 +C 5.83690 0.75899 -0.99398 +H 0.60596 1.02086 0.01163 +H 0.60592 -0.52054 0.87824 +H 0.60601 -0.50032 -0.88995 +H 5.49983 -0.06160 1.03649 +H 5.24700 -1.21121 -1.84565 +H 6.71370 -1.27732 -0.77140 +H 6.75426 1.24180 -0.67998 +H 5.28719 1.30303 -1.75252 + +12 +-1288.11 +C 1.08859 0.04932 0.11821 +C 2.39807 -0.02778 -0.12802 +C 3.27005 -1.25736 -0.12623 +C 4.60640 -0.68454 -0.47973 +C 4.46365 0.63146 -0.63851 +O 3.17203 1.08526 -0.44151 +H 0.57595 1.00482 0.08207 +H 0.50714 -0.83354 0.35805 +H 2.94560 -1.98020 -0.87979 +H 3.29893 -1.72605 0.86225 +H 5.52100 -1.24507 -0.58580 +H 5.18936 1.38267 -0.89345 + +14 +-1430.25 +C 1.06521 0.06358 -0.00028 +C 2.54688 -0.03495 -0.05286 +C 3.29039 -1.13882 -0.08082 +C 4.71808 -0.75274 -0.08369 +C 4.61450 0.74755 -0.33247 +O 3.26213 1.15850 -0.04601 +H 0.59420 -0.92458 -0.02710 +H 0.69223 0.63911 -0.85349 +H 0.74968 0.56541 0.91995 +H 2.92003 -2.15259 -0.06589 +H 5.17681 -0.96916 0.88632 +H 5.29582 -1.25025 -0.86712 +H 4.82883 0.99140 -1.38033 +H 5.30600 1.31468 0.29922 + +16 +-1552.94 +C 0.99376 -0.07659 0.20123 +C 2.48289 0.06402 -0.07371 +C 2.81265 0.08341 -1.56064 +C 3.20287 1.13434 0.76954 +C 4.07226 -0.02260 1.25097 +O 3.22397 -0.99440 0.59258 +H 0.79005 -0.15464 1.27479 +H 0.58805 -0.97307 -0.27893 +H 0.44359 0.79062 -0.18127 +H 3.89417 0.12530 -1.73127 +H 2.36385 0.95514 -2.04711 +H 2.43386 -0.81554 -2.05756 +H 2.60061 1.59818 1.55670 +H 3.73333 1.91054 0.21220 +H 5.08891 -0.04672 0.84464 +H 4.09853 -0.17202 2.33260 + +14 +-1427.91 +C 0.99361 0.00124 0.03275 +C 2.51107 -0.00145 -0.11979 +C 3.03197 -1.25145 -0.84083 +C 3.41846 -0.69393 -2.15698 +C 3.32435 0.62804 -2.09788 +O 2.89063 1.15686 -0.90179 +H 0.66361 0.92137 0.52802 +H 0.65237 -0.85529 0.62266 +H 0.49630 -0.02400 -0.94384 +H 2.97155 0.08932 0.87055 +H 2.28011 -2.04169 -0.92132 +H 3.91245 -1.66015 -0.33355 +H 3.75763 -1.26539 -3.00668 +H 3.56264 1.35545 -2.85632 + +16 +-1553.32 +C 0.98664 -0.07174 0.16492 +C 2.46569 0.12929 -0.08449 +C 3.19017 1.15379 0.79721 +C 4.13872 -0.00643 1.12509 +C 5.49586 0.00250 0.44688 +O 3.24569 -0.95624 0.48252 +H 0.61512 -0.93665 -0.39457 +H 0.41898 0.80641 -0.16022 +H 0.77424 -0.23922 1.22649 +H 2.69073 0.23601 -1.15303 +H 2.61939 1.52020 1.65507 +H 3.63149 1.99843 0.26189 +H 4.21539 -0.21240 2.19945 +H 5.40620 0.14309 -0.63487 +H 6.01940 -0.94211 0.62280 +H 6.11716 0.81117 0.84316 + +12 +-1304.97 +C 0.93178 0.02438 -0.00788 +C 2.41249 -0.00949 -0.00089 +C 3.27745 1.06609 0.00282 +O 4.56898 0.64904 0.00888 +C 4.54418 -0.70698 0.00901 +C 3.24692 -1.16280 0.00308 +H 0.55712 1.05229 0.00219 +H 0.53428 -0.49070 0.87178 +H 0.54340 -0.47026 -0.90318 +H 3.13628 2.13839 0.00191 +H 5.50985 -1.19262 0.01354 +H 2.93845 -2.19904 0.00179 + +16 +-1565.1 +C 0.98905 -0.00134 -0.03583 +C 2.50401 0.02041 0.02988 +C 3.07104 1.12729 0.89162 +C 4.47043 0.61696 1.16385 +O 4.39132 -0.81587 1.19043 +C 3.10591 -1.21010 0.68599 +H 0.64078 -0.84345 -0.64294 +H 0.60902 0.92211 -0.48514 +H 0.54454 -0.09805 0.96071 +H 2.90945 0.11979 -0.98559 +H 2.51486 1.20822 1.83349 +H 3.06621 2.10759 0.40721 +H 5.15889 0.89806 0.35956 +H 4.87418 0.98198 2.11243 +H 3.23071 -2.03918 -0.01664 +H 2.50926 -1.56120 1.53519 + +14 +-1420.82 +C 1.04004 0.00510 0.06839 +C 2.37718 0.02241 0.03960 +C 3.23534 1.23934 0.06093 +C 4.38767 0.76358 -0.79781 +O 4.56818 -0.62359 -0.47756 +C 3.27265 -1.15990 -0.15258 +H 0.48602 -0.92630 -0.00240 +H 0.46533 0.92154 0.16358 +H 3.57437 1.42773 1.08560 +H 2.76092 2.13903 -0.33860 +H 4.15933 0.84549 -1.86739 +H 5.31374 1.30924 -0.59595 +H 2.94273 -1.80074 -0.97555 +H 3.37196 -1.74843 0.76375 + +14 +-1425.41 +C 0.99858 0.03317 0.02434 +C 2.48031 -0.03080 0.00681 +C 3.25995 -1.10841 -0.06676 +C 4.68392 -0.70157 -0.04692 +O 4.68092 0.73690 -0.03145 +C 3.31888 1.19239 0.08136 +H 0.55304 -0.96482 -0.04138 +H 0.63143 0.62233 -0.82187 +H 0.64725 0.49910 0.95031 +H 2.92394 -2.13231 -0.12526 +H 5.19619 -1.06294 0.84864 +H 5.21874 -1.04186 -0.93722 +H 3.11596 1.88522 -0.74015 +H 3.20278 1.71104 1.03773 + +16 +-1547.77 +C 0.88017 -0.02161 0.11863 +C 2.39347 -0.00609 -0.03773 +C 2.82867 0.01952 -1.49962 +C 3.12786 1.01738 0.84907 +O 3.99899 -0.01431 1.37863 +C 3.14598 -1.04392 0.81807 +H 0.58335 -0.04088 1.17252 +H 0.44723 -0.90396 -0.36410 +H 0.43214 0.86757 -0.33616 +H 3.91958 0.03112 -1.59663 +H 2.44043 0.90947 -2.00560 +H 2.45697 -0.86211 -2.03195 +H 2.53951 1.47782 1.65052 +H 3.69271 1.79391 0.32474 +H 3.72384 -1.79397 0.26992 +H 2.56568 -1.53850 1.60436 + +10 +-1151.7 +C 0.97346 -0.00545 -0.00000 +C 2.31404 0.00000 0.00000 +C 3.01704 -1.21763 0.00000 +C 3.61212 -2.24834 0.00000 +C 3.00715 1.24579 0.00000 +C 3.59764 2.29165 0.00000 +H 0.40328 0.91817 -0.00000 +H 0.41019 -0.93337 -0.00000 +H 4.14753 -3.16894 -0.00000 +H 4.12639 3.21567 0.00000 + +14 +-1427.89 +C 0.95434 -0.01250 0.04854 +C 2.46926 0.01832 0.02936 +C 3.15070 1.08972 0.93385 +C 4.17432 -0.01285 1.29434 +O 5.30267 -0.01265 1.73382 +C 3.19502 -1.11270 0.81981 +H 0.57941 -0.85779 -0.53671 +H 0.54532 0.90501 -0.38722 +H 0.56496 -0.10619 1.06778 +H 2.83133 0.08048 -1.00697 +H 2.56691 1.42435 1.79656 +H 3.56791 1.94877 0.40468 +H 3.64520 -1.89610 0.20682 +H 2.62720 -1.55710 1.64336 + +16 +-1551.14 +C 0.94931 -0.00952 0.05389 +C 2.46319 0.01306 0.00911 +C 3.16792 1.05309 0.91364 +C 4.23488 -0.01939 1.22868 +O 5.44702 0.03315 0.45041 +C 3.19694 -1.08660 0.81496 +H 0.56135 -0.86925 -0.50129 +H 0.53781 0.89742 -0.40002 +H 0.57589 -0.07332 1.08098 +H 2.81962 0.06632 -1.02953 +H 2.59209 1.36399 1.79322 +H 3.52894 1.94678 0.39665 +H 4.49632 -0.06447 2.29122 +H 5.16328 0.06996 -0.47875 +H 3.58132 -1.91897 0.21876 +H 2.63103 -1.49219 1.66180 + +12 +-1249.56 +C 1.04062 -0.09364 0.11651 +C 2.51582 0.17539 -0.09746 +C 3.18622 1.17606 0.84921 +C 3.99578 -0.05751 1.27962 +O 4.88992 -0.30925 2.05170 +O 3.33026 -0.90108 0.44807 +H 0.71378 -0.94733 -0.48548 +H 0.44487 0.77481 -0.18082 +H 0.81785 -0.31463 1.16584 +H 2.76064 0.34309 -1.15331 +H 2.56348 1.59372 1.64270 +H 3.78286 1.95356 0.36865 + +16 +-1550.18 +C 0.89511 0.03406 0.05047 +C 2.40709 -0.02277 0.00632 +C 3.16782 0.95762 0.90878 +O 4.02334 -0.11155 1.39388 +C 3.08844 -1.09969 0.87518 +C 3.81280 -2.21200 0.14726 +H 0.46357 -0.81624 -0.48757 +H 0.53067 0.95105 -0.42326 +H 0.51680 0.01098 1.07785 +H 2.77505 -0.00131 -1.02690 +H 2.60034 1.40687 1.73077 +H 3.73653 1.72958 0.38453 +H 2.46522 -1.48662 1.69308 +H 4.48426 -1.82005 -0.62323 +H 3.09653 -2.88366 -0.33565 +H 4.41056 -2.80529 0.84682 + +14 +-1342.69 +C 1.02572 -0.00405 -0.03254 +C 2.51635 -0.01074 0.00322 +C 3.32263 -0.75742 -1.02884 +O 2.57423 -1.42928 -2.05346 +C 3.30188 0.75216 -1.02786 +O 4.48517 1.41515 -0.55574 +H 0.63860 0.76312 0.64415 +H 0.63679 -0.97300 0.29339 +H 0.63379 0.20319 -1.03323 +H 2.88310 -0.03307 1.02287 +H 4.22512 -1.25255 -0.68528 +H 2.19929 -0.81250 -2.70412 +H 2.75213 1.25371 -1.81756 +H 4.96646 0.89298 0.10925 + +12 +-1246.47 +C 0.93204 -0.01176 0.05479 +C 2.44212 0.05840 -0.01182 +C 3.13728 1.03888 0.93741 +O 3.79868 -0.06041 1.61739 +C 3.19717 -0.98738 0.82821 +O 3.29285 -2.19273 0.87441 +H 0.56189 -0.87778 -0.50289 +H 0.48640 0.88588 -0.38510 +H 0.57438 -0.09628 1.08624 +H 2.81515 0.10800 -1.04134 +H 2.48966 1.59838 1.61900 +H 3.85886 1.71415 0.46847 + +12 +-1287.92 +C 1.00925 0.00592 -0.12301 +C 2.33870 0.02135 -0.00281 +C 3.28333 -1.14811 -0.00523 +O 4.61466 -0.61262 0.20796 +C 4.41610 0.75290 0.28047 +C 3.16236 1.17461 0.16822 +H 0.46899 -0.92769 -0.24332 +H 0.42601 0.92109 -0.10133 +H 3.27734 -1.67019 -0.96795 +H 3.06262 -1.85280 0.80318 +H 5.31126 1.33402 0.42704 +H 2.82627 2.19789 0.20536 + +14 +-1427.68 +C 1.00333 0.02982 0.04979 +C 2.48178 0.03088 -0.04163 +C 3.30712 -1.00548 -0.15258 +O 4.65222 -0.70954 -0.19400 +C 4.67831 0.72817 -0.32269 +C 3.29330 1.26892 0.02687 +H 0.59838 -0.98587 -0.00461 +H 0.57093 0.60892 -0.77226 +H 0.67771 0.47366 0.99561 +H 3.07355 -2.05654 -0.18389 +H 4.94552 0.97000 -1.35863 +H 5.45332 1.13567 0.33445 +H 2.97589 2.03760 -0.68342 +H 3.27528 1.69008 1.03760 + +16 +-1550.3 +C 0.84806 0.29792 -0.28547 +C 2.29388 0.09514 0.08645 +C 2.58747 0.17442 1.56608 +O 2.30018 -1.07448 2.18068 +C 3.11287 -0.86753 -0.74920 +C 3.34302 0.61016 -0.87923 +H 0.69369 0.24735 -1.36894 +H 0.50135 1.27882 0.05542 +H 0.21901 -0.46974 0.17579 +H 1.98781 0.95249 2.04942 +H 3.64151 0.40100 1.75737 +H 1.39533 -1.31846 1.92747 +H 2.63194 -1.38307 -1.57299 +H 3.87371 -1.46034 -0.25133 +H 4.27027 1.01167 -0.48441 +H 3.01886 1.09389 -1.79451 + +14 +-1425.6 +C 0.97909 0.00303 -0.04901 +C 2.50248 0.01929 -0.01583 +C 3.08960 -1.22252 0.66838 +O 3.52974 -0.84551 1.99266 +C 3.55916 0.53022 1.94558 +C 3.02329 1.09241 0.86894 +H 0.61703 -0.82862 -0.66314 +H 0.58875 0.93306 -0.47729 +H 0.55053 -0.10974 0.95373 +H 2.88867 0.11074 -1.03632 +H 3.96809 -1.58774 0.12176 +H 2.37504 -2.04853 0.75095 +H 3.98725 1.00655 2.81160 +H 2.94255 2.15293 0.68626 + +14 +-1474.75 +C 1.48502 -0.79418 0.08425 +C 2.74588 -0.37380 -0.06863 +C 3.10646 1.02344 -0.12861 +C 4.37184 1.44287 -0.27848 +C 4.73081 2.84053 -0.33804 +C 5.99188 3.26364 -0.48311 +H 1.25964 -1.85535 0.12428 +H 0.65157 -0.10462 0.17322 +H 3.54248 -1.11029 -0.15233 +H 2.29868 1.74778 -0.04591 +H 5.17998 0.71895 -0.36065 +H 3.93252 3.57575 -0.26034 +H 6.82746 2.57571 -0.56504 +H 6.21518 4.32526 -0.52282 + +14 +-1363.65 +C 1.02653 -0.01159 -0.00165 +C 2.53824 -0.01125 0.08413 +C 3.10400 1.11644 0.91138 +O 4.40648 0.64157 1.25289 +C 4.24922 -0.77777 1.34648 +O 3.00237 -1.17777 0.76794 +H 0.67861 -0.87632 -0.57736 +H 0.65568 0.89996 -0.47935 +H 0.57520 -0.09779 0.99300 +H 2.98000 -0.01730 -0.91928 +H 2.54701 1.27414 1.84260 +H 3.17142 2.06212 0.36716 +H 5.07281 -1.26668 0.81861 +H 4.26648 -1.07792 2.39830 + +12 +-1221.98 +C 1.10689 -0.04089 0.08612 +C 2.43243 -0.00197 -0.07700 +C 3.30390 1.19469 0.02306 +O 4.48530 0.79971 -0.66671 +C 4.47177 -0.62681 -0.61210 +O 3.14289 -1.12488 -0.44549 +H 0.56333 -0.97159 -0.04189 +H 0.53972 0.84703 0.34319 +H 3.56033 1.41968 1.06272 +H 2.88281 2.08010 -0.46015 +H 4.89624 -1.02513 -1.53883 +H 5.08889 -0.96017 0.23052 + +12 +-1221.82 +C 1.06073 0.05973 0.03662 +C 2.53428 0.00318 -0.10889 +C 3.32943 -1.04968 -0.14792 +O 4.65629 -0.73296 -0.29789 +C 4.58132 0.70776 -0.35823 +O 3.22829 1.19685 -0.23035 +H 0.62195 -0.94260 0.07440 +H 0.61424 0.59255 -0.80912 +H 0.78863 0.58472 0.95795 +H 3.09375 -2.09655 -0.08008 +H 4.98817 1.04264 -1.31916 +H 5.18727 1.12819 0.45245 + +14 +-1348.07 +C 0.84239 0.15082 -0.28329 +C 2.26480 -0.07674 0.11841 +C 2.60580 0.05889 1.57054 +O 2.14937 -1.08791 2.27989 +C 3.16963 -0.89076 -0.77740 +O 3.21298 0.54430 -0.76489 +H 0.71672 0.12603 -1.37182 +H 0.49353 1.12647 0.07048 +H 0.19560 -0.62162 0.14463 +H 2.14807 0.95243 2.00814 +H 3.68757 0.13167 1.72296 +H 1.17819 -1.06014 2.27814 +H 2.74909 -1.37307 -1.65107 +H 3.99993 -1.42413 -0.32935 + +16 +-1552.8 +C 1.05381 0.05862 -0.13372 +C 2.52989 0.19221 -0.01651 +O 3.26938 -0.38592 -1.10040 +C 3.38741 1.03754 -0.94412 +C 2.79739 1.81920 -2.07611 +C 4.73435 1.48211 -0.46311 +H 0.55931 0.82205 0.47527 +H 0.73939 -0.92317 0.23576 +H 0.69261 0.15408 -1.16145 +H 2.87827 0.00221 0.99099 +H 1.97030 1.29657 -2.56511 +H 3.55405 2.01063 -2.84453 +H 2.42772 2.78399 -1.71515 +H 5.11815 0.83675 0.33425 +H 4.67767 2.50285 -0.07164 +H 5.46002 1.46754 -1.28277 + +14 +-1401.66 +C 0.96675 -0.02365 -0.12147 +C 2.43615 0.09036 0.07368 +O 3.21686 -0.66523 -0.85649 +C 3.31142 0.76892 -0.95330 +C 4.47936 1.51818 -0.47907 +C 5.75940 1.14991 -0.62641 +H 0.45998 0.82839 0.34171 +H 0.59358 -0.93910 0.34798 +H 0.69259 -0.04819 -1.18125 +H 2.73316 0.07058 1.11375 +H 2.82721 1.22204 -1.81279 +H 4.27137 2.45704 0.02920 +H 6.01844 0.22060 -1.12464 +H 6.56715 1.76531 -0.24617 + +12 +-1246.32 +C 1.02335 -0.05711 -0.07435 +C 2.48824 0.16647 0.04281 +O 3.26345 -0.44290 -0.99426 +C 3.23623 0.99418 -0.97087 +C 4.49362 1.57616 -0.61301 +C 5.54642 2.06789 -0.31631 +H 0.48279 0.65688 0.55448 +H 0.76798 -1.06732 0.26004 +H 0.66965 0.06071 -1.10383 +H 2.85343 0.09607 1.05841 +H 2.67149 1.48866 -1.75212 +H 6.48539 2.49938 -0.05462 + +14 +-1350.52 +C 1.05058 -0.09873 -0.06479 +C 2.52506 0.08981 -0.05791 +O 3.17374 -0.26353 -1.28675 +C 3.17885 1.13029 -0.93016 +C 4.53049 1.67093 -0.62111 +O 5.28855 1.74659 -1.82148 +H 0.58809 0.52503 0.70690 +H 0.80257 -1.14371 0.14767 +H 0.60527 0.16736 -1.02959 +H 2.99128 -0.20749 0.87135 +H 2.57362 1.80418 -1.52009 +H 5.07629 1.04291 0.09156 +H 4.45203 2.67726 -0.19887 +H 5.23212 0.86194 -2.22761 + +12 +-1215.49 +C 0.97792 0.07457 -0.15826 +C 2.41444 0.30729 0.14527 +O 3.30684 -0.65962 -0.42006 +C 3.38828 0.67978 -0.94174 +C 4.63369 1.39038 -0.60465 +O 4.69346 2.61207 -0.65722 +H 0.41614 1.00795 -0.05493 +H 0.55840 -0.65549 0.54077 +H 0.82771 -0.30266 -1.17525 +H 2.59097 0.64322 1.15834 +H 3.00549 0.85594 -1.93892 +H 5.49909 0.77128 -0.31589 + +14 +-1351.42 +C 1.01969 0.05226 0.12413 +C 2.51678 -0.08987 -0.04852 +O 3.23415 0.95643 0.65980 +C 4.12152 -0.02678 1.24590 +C 3.21870 -1.18142 0.78746 +O 3.83797 -2.27227 0.07151 +H 0.49866 -0.79003 -0.34400 +H 0.66157 0.97233 -0.34937 +H 0.73422 0.08232 1.18153 +H 2.80319 -0.08894 -1.10732 +H 5.11400 0.01317 0.78652 +H 4.21002 0.09583 2.32917 +H 2.60139 -1.57482 1.60297 +H 4.36951 -1.85646 -0.62940 + +12 +-1316.15 +C 1.32342 -0.34273 -0.76429 +C 2.53920 -0.15126 -0.23988 +C 3.23146 1.11456 -0.30502 +C 4.44944 1.30817 0.21978 +C 5.09880 2.56872 0.13568 +C 5.65196 3.63329 0.06693 +H 0.83885 -1.31156 -0.69267 +H 0.78140 0.44797 -1.27354 +H 3.03586 -0.98060 0.25970 +H 2.72471 1.93690 -0.80725 +H 4.97788 0.50592 0.72612 +H 6.14119 4.57676 0.00553 + +14 +-1353.17 +C 0.92908 -0.01550 -0.13727 +C 2.40523 -0.05932 0.06034 +O 2.81391 -0.17354 1.43367 +C 3.28872 -0.74428 -0.94377 +C 3.32759 0.75363 -0.81753 +O 4.47660 1.29491 -0.14041 +H 0.65803 0.05166 -1.19516 +H 0.50454 0.85240 0.37758 +H 0.46566 -0.91759 0.27507 +H 3.51249 0.48753 1.61084 +H 2.82954 -1.16465 -1.82887 +H 4.12413 -1.32218 -0.56712 +H 2.88707 1.34012 -1.61876 +H 5.29966 0.99750 -0.56859 + +12 +-1224.23 +C 1.04520 0.06006 0.15403 +C 2.52097 -0.08592 -0.13541 +O 3.30131 0.93929 0.53464 +C 4.11273 -0.00200 1.28023 +C 3.27923 -1.12762 0.68028 +O 3.23538 -2.33300 0.80438 +H 0.48950 -0.79683 -0.23955 +H 0.64747 0.96301 -0.31948 +H 0.84774 0.12683 1.22867 +H 2.75873 -0.12317 -1.20395 +H 5.15773 0.01476 0.96626 +H 4.00751 0.12447 2.35851 + +12 +-1289.94 +C 1.08070 -0.01937 -0.09045 +C 2.39247 0.03199 0.13557 +O 3.14210 -1.10384 0.40213 +C 4.49808 -0.64193 0.58952 +C 4.45753 0.83204 0.40801 +C 3.20885 1.20253 0.14231 +H 0.55958 -0.97038 -0.07067 +H 0.50111 0.87255 -0.29786 +H 5.14066 -1.12351 -0.15381 +H 4.82822 -0.91656 1.59600 +H 5.31168 1.48657 0.48260 +H 2.86100 2.20760 -0.03817 + +16 +-1553.16 +C 0.95879 -0.01389 0.06010 +C 2.47598 0.00329 -0.03185 +O 2.85102 0.04083 -1.42717 +C 3.16552 1.06193 0.87426 +C 4.21090 -0.00731 1.23920 +C 3.18690 -1.08101 0.82288 +H 0.61565 -0.04218 1.10011 +H 0.54903 -0.89199 -0.44995 +H 0.53062 0.87899 -0.40783 +H 3.82306 0.04900 -1.44034 +H 2.56191 1.39680 1.72605 +H 3.56492 1.94120 0.36091 +H 5.10422 0.01638 0.60476 +H 4.52115 -0.02949 2.28685 +H 3.60544 -1.92645 0.26945 +H 2.59188 -1.46836 1.65833 + +14 +-1424.25 +C 0.96908 0.03398 -0.07268 +C 2.48104 -0.01161 0.08070 +O 2.84369 -1.21933 0.77939 +C 3.38620 -0.86337 2.06276 +C 3.52659 0.61044 2.04192 +C 3.01031 1.09827 0.91622 +H 0.62200 -0.82484 -0.65758 +H 0.64344 0.95192 -0.57252 +H 0.46770 -0.03046 0.90071 +H 2.96521 -0.02802 -0.90138 +H 4.34867 -1.36641 2.18986 +H 2.69463 -1.19293 2.84389 +H 3.97373 1.19199 2.83451 +H 2.97322 2.14144 0.64045 + +14 +-1365.5 +C 1.16891 -0.05652 0.16961 +C 2.65875 0.05477 -0.08646 +O 3.19969 1.13918 0.67875 +C 4.44938 0.63787 1.14774 +C 4.16661 -0.82346 1.36334 +O 3.31449 -1.16937 0.27111 +H 0.73648 -0.88766 -0.39577 +H 0.65609 0.87197 -0.09969 +H 0.97270 -0.24393 1.23098 +H 2.84870 0.24549 -1.14819 +H 5.19735 0.79420 0.36284 +H 4.76178 1.15872 2.05635 +H 5.06666 -1.44463 1.36304 +H 3.61104 -0.99266 2.29173 + +12 +-1221.77 +C 0.96704 -0.00129 0.05272 +C 2.45778 -0.00823 -0.24538 +O 2.79053 -1.20412 -0.99317 +C 3.38025 -0.65291 -2.10434 +C 3.38894 0.66353 -2.09053 +O 2.80661 1.19864 -0.96778 +H 0.68815 0.88707 0.62764 +H 0.67506 -0.89965 0.60514 +H 0.38758 0.01464 -0.87714 +H 3.03037 -0.02188 0.69046 +H 3.74912 -1.33973 -2.84421 +H 3.76723 1.36043 -2.81603 + +14 +-1349.17 +C 0.92632 -0.01297 0.04079 +C 2.44067 0.00373 -0.04407 +O 2.83818 0.04229 -1.43895 +C 3.14448 1.01654 0.88533 +O 4.05726 -0.01528 1.35332 +C 3.16611 -1.04006 0.83388 +H 0.57781 -0.04010 1.07869 +H 0.51809 -0.89128 -0.47084 +H 0.50117 0.87933 -0.43029 +H 3.81214 0.04805 -1.41740 +H 2.55040 1.42224 1.70977 +H 3.67759 1.82676 0.38058 +H 3.71526 -1.81251 0.28916 +H 2.58061 -1.49907 1.63628 + +16 +-1546.36 +C 3.12412 -1.15661 -0.43232 +C 2.43842 0.06756 0.15376 +C 3.35775 1.25081 0.18031 +C 3.49800 2.13514 -1.03137 +C 2.78271 2.64198 0.18967 +O 3.48666 3.61172 0.97555 +H 2.44236 -2.01220 -0.43197 +H 4.01135 -1.42456 0.14961 +H 3.44231 -0.97103 -1.46273 +H 2.11468 -0.15397 1.17792 +H 1.53388 0.28630 -0.42782 +H 4.23855 1.06434 0.78341 +H 2.89805 1.91755 -1.90802 +H 4.47731 2.53545 -1.26161 +H 1.70498 2.75166 0.12391 +H 4.44468 3.44783 0.99706 + +16 +-1548.78 +C 2.14357 -0.47107 -1.36753 +C 2.48431 0.10742 -0.00415 +C 3.31065 1.37536 -0.15450 +C 2.59037 2.64576 -0.63055 +C 3.12890 3.26783 0.65308 +O 3.56342 1.97805 1.14441 +H 1.56804 -1.39528 -1.25601 +H 3.05199 -0.69951 -1.93477 +H 1.54812 0.23230 -1.95853 +H 3.05052 -0.63616 0.56821 +H 1.56071 0.30822 0.55089 +H 4.26419 1.19542 -0.66795 +H 1.49945 2.58154 -0.67496 +H 2.97598 3.08024 -1.55600 +H 3.97503 3.94958 0.52720 +H 2.37683 3.71964 1.30504 + +14 +-1465.9 +C 2.70971 -0.74841 -0.93661 +C 2.21641 0.29802 -0.26093 +C 2.91260 1.56734 -0.06618 +C 2.15268 2.64533 0.20676 +C 4.36911 1.66077 0.03714 +C 5.12205 2.72007 -0.28873 +H 2.12645 -1.65665 -1.04556 +H 3.68701 -0.72476 -1.40742 +H 1.21809 0.21080 0.16555 +H 1.06755 2.59951 0.19815 +H 2.58253 3.61131 0.44892 +H 4.86981 0.76188 0.39482 +H 4.69611 3.63811 -0.67881 +H 6.20133 2.68000 -0.18254 + +18 +-1774.46 +C 0.73127 1.26310 -0.22212 +C -0.72780 1.26100 0.22689 +C -1.45645 0.00143 -0.23355 +C -0.72882 -1.26358 0.21251 +C 0.73007 -1.26203 -0.23641 +C 1.45934 -0.00259 0.22314 +H 0.77532 1.34378 -1.31538 +H 1.24089 2.14423 0.18386 +H -1.23672 2.14721 -0.16883 +H -0.77212 1.32856 1.32099 +H -2.47738 -0.00038 0.16420 +H -1.53916 0.00770 -1.32734 +H -0.77333 -1.34378 1.30582 +H -1.23856 -2.14490 -0.19336 +H 1.23910 -2.14829 0.15957 +H 0.77446 -1.33025 -1.33040 +H 1.54048 -0.00872 1.31607 +H 2.47994 -0.00055 -0.17551 + +14 +-1401.67 +C 1.06168 0.21001 0.85291 +C 1.96851 0.32686 -0.12509 +C 3.09880 1.28681 -0.04337 +C 2.77272 2.73028 -0.44994 +C 3.47595 3.10759 0.85017 +O 3.49885 1.72689 1.28476 +H 0.24745 -0.50286 0.77410 +H 1.11519 0.80996 1.75719 +H 1.89822 -0.29283 -1.01362 +H 3.97561 0.88497 -0.56842 +H 1.71189 2.99750 -0.47572 +H 3.26253 3.07995 -1.36224 +H 4.48925 3.50519 0.74015 +H 2.89691 3.73882 1.52924 + +12 +-1243.86 +C 1.02087 -0.11292 0.16345 +C 2.21290 -0.00214 0.06129 +C 3.64408 0.13314 -0.07185 +C 4.32497 1.14786 0.85332 +C 5.21255 -0.02696 1.25336 +O 4.32376 -0.96462 0.59795 +H -0.03558 -0.21953 0.25386 +H 3.97831 0.19672 -1.11491 +H 3.71050 1.54152 1.66883 +H 4.83929 1.96952 0.34881 +H 6.20785 -0.04252 0.79889 +H 5.28721 -0.21447 2.32753 + +16 +-1549.18 +C 2.69210 -1.46700 -0.86915 +C 1.97358 -0.23675 -0.33944 +C 2.93632 0.85051 0.05894 +C 3.71450 0.66123 1.32330 +C 3.44031 1.81943 -0.98777 +O 2.38874 2.17134 -0.07673 +H 1.96686 -2.22538 -1.18057 +H 3.33768 -1.91066 -0.10463 +H 3.31752 -1.21639 -1.73249 +H 1.35660 -0.51463 0.52237 +H 1.28564 0.12820 -1.11201 +H 4.27255 1.56383 1.59561 +H 4.43582 -0.15434 1.21237 +H 3.04553 0.41925 2.15546 +H 3.16991 1.66017 -2.02424 +H 4.40413 2.29082 -0.84498 + +16 +-1545.47 +C 2.35853 -0.50023 -1.46247 +C 2.46199 0.02000 -0.03786 +C 3.23325 1.33020 -0.00275 +C 2.51615 2.59082 -0.50430 +O 2.82540 3.29790 0.72148 +C 3.25104 2.06275 1.34560 +H 1.81972 -1.45211 -1.48159 +H 3.35162 -0.65967 -1.89428 +H 1.82419 0.20796 -2.10315 +H 2.97514 -0.72658 0.58008 +H 1.45524 0.14657 0.37819 +H 4.24255 1.22557 -0.42196 +H 1.43415 2.51148 -0.64838 +H 2.97175 3.06929 -1.37557 +H 4.23659 2.16001 1.80883 +H 2.52305 1.72908 2.09143 + +14 +-1397.5 +C 0.82841 0.05387 -0.25414 +C 1.88482 0.30327 0.52877 +C 2.89873 1.30422 0.11401 +C 2.51828 2.78237 0.29117 +O 3.76179 3.05674 0.98496 +C 3.99507 1.63299 1.13832 +H 0.08341 -0.68003 0.03988 +H 0.67524 0.56643 -1.19927 +H 2.01103 -0.22971 1.46705 +H 3.31503 1.08619 -0.87805 +H 1.65738 2.99887 0.93223 +H 2.43746 3.35396 -0.63781 +H 5.00973 1.35442 0.83853 +H 3.82027 1.32004 2.17332 + +12 +-1244.2 +C 0.91525 -0.02248 0.03763 +C 2.11624 -0.00679 0.02125 +C 3.56231 0.01269 -0.00763 +C 4.25570 1.01623 0.92344 +O 5.14799 -0.01561 1.42265 +C 4.28214 -1.03372 0.85356 +H -0.15047 -0.03622 0.05084 +H 3.96275 0.05266 -1.02856 +H 3.65353 1.43686 1.73585 +H 4.80326 1.81739 0.41888 +H 4.84976 -1.78425 0.29610 +H 3.69174 -1.52409 1.63490 + +16 +-1549.87 +C 3.15302 -1.24106 -0.30447 +C 2.44079 0.00348 0.19951 +C 3.40448 1.11182 0.47598 +O 3.77488 1.88327 -0.67557 +C 2.98944 2.55247 0.32090 +C 3.70478 3.63979 1.03793 +H 2.43321 -2.04377 -0.49089 +H 3.88352 -1.59888 0.42837 +H 3.68786 -1.03553 -1.23743 +H 1.90226 -0.23632 1.12358 +H 1.69049 0.31313 -0.53785 +H 4.17271 0.85672 1.19417 +H 1.96326 2.79495 0.08373 +H 4.75473 3.38952 1.22515 +H 3.22424 3.83338 2.00225 +H 3.67491 4.56330 0.45069 + +16 +-1552.41 +C 3.07093 -1.19092 -0.46990 +C 2.36548 0.01658 0.12739 +C 3.27003 1.21273 0.20707 +O 4.39855 1.05811 1.07811 +C 3.50406 2.06982 -1.00499 +C 2.69354 2.60049 0.14551 +H 2.38684 -2.04348 -0.52213 +H 3.93456 -1.48416 0.13558 +H 3.42851 -0.97608 -1.48210 +H 2.00877 -0.23124 1.13388 +H 1.47839 0.24388 -0.47625 +H 4.11855 1.00013 2.00763 +H 2.98454 1.82279 -1.92289 +H 4.50061 2.46907 -1.15460 +H 3.14218 3.37095 0.76172 +H 1.62615 2.71591 -0.00003 + +16 +-1545.42 +C 1.23383 -0.24694 -0.37802 +C 2.73452 -0.23853 -0.13676 +C 3.20597 1.10175 0.42509 +C 4.68308 1.09839 0.66047 +C 5.64359 1.63715 -0.36642 +O 5.25875 2.40471 0.78382 +H 0.91796 -1.21897 -0.76945 +H 0.94945 0.52058 -1.10491 +H 0.68580 -0.06054 0.55110 +H 3.25523 -0.45330 -1.07743 +H 2.99356 -1.04575 0.55918 +H 2.69879 1.30280 1.37588 +H 2.92718 1.90932 -0.26371 +H 5.01587 0.33783 1.35414 +H 5.26267 1.95524 -1.32854 +H 6.65099 1.24101 -0.38564 + +14 +-1400.01 +C 1.65300 0.07366 -1.42148 +C 2.34725 -0.16349 -0.30140 +C 3.12193 0.87883 0.45852 +C 4.58911 0.59450 0.54198 +C 5.58154 1.30289 -0.34296 +O 5.37460 1.69619 1.02150 +H 1.10543 -0.72333 -1.91300 +H 1.60962 1.06116 -1.86962 +H 2.34938 -1.16918 0.11289 +H 2.71852 0.92121 1.47838 +H 2.95162 1.87193 0.02132 +H 4.82620 -0.38771 0.92843 +H 5.21694 1.96839 -1.11562 +H 6.50937 0.79823 -0.58069 + +12 +-1312.5 +C 2.80377 -1.13686 0.68002 +C 2.28748 0.05184 0.34120 +C 3.03604 1.25054 0.00000 +C 2.39200 2.38315 -0.32245 +C 4.44204 1.25054 0.00000 +C 5.63220 1.25054 0.00000 +H 2.15255 -1.97150 0.91767 +H 3.87320 -1.31649 0.73182 +H 1.20102 0.13765 0.31688 +H 1.30906 2.44526 -0.34011 +H 2.93545 3.28776 -0.57992 +H 6.69701 1.25021 0.00009 + +12 +-1242.64 +C 1.00000 0.00000 0.00000 +C 2.19016 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 4.01263 1.44335 0.06657 +C 4.22583 2.14776 1.38237 +O 5.32805 1.68107 0.59115 +H -0.06589 -0.00179 -0.00033 +H 4.03323 -0.44816 -0.91536 +H 4.03080 -0.56293 0.85162 +H 3.71660 2.01766 -0.80221 +H 4.00745 1.61885 2.30140 +H 4.05676 3.21617 1.42342 + +14 +-1399.79 +C 0.82097 0.06525 0.03262 +C 2.26765 0.07375 0.40241 +C 3.19297 0.84211 -0.19625 +C 4.61944 0.88205 0.13598 +C 5.51683 -0.20954 -0.39136 +O 5.62125 1.13842 -0.86210 +H 0.52398 -0.93877 -0.28566 +H 0.59674 0.76177 -0.78133 +H 0.21369 0.34553 0.89866 +H 2.56571 -0.59276 1.20834 +H 2.88490 1.50695 -1.00130 +H 4.83078 1.26720 1.12862 +H 5.11181 -0.94483 -1.07524 +H 6.30556 -0.57775 0.25212 + +14 +-1401.11 +C 0.91708 -0.00188 -0.37358 +C 2.39777 0.01708 -0.10402 +C 3.06629 -1.12530 0.13466 +C 3.04400 1.34193 -0.14652 +C 2.84864 2.27984 1.02021 +O 4.12665 1.70715 0.72832 +H 0.70393 0.44153 -1.35181 +H 0.38324 0.57254 0.39081 +H 0.50870 -1.01817 -0.37261 +H 2.57074 -2.08978 0.15342 +H 4.13600 -1.11140 0.32348 +H 3.07205 1.78017 -1.13962 +H 2.33960 1.92547 1.90781 +H 2.71299 3.33334 0.81198 + +16 +-1546.22 +C 1.12882 0.13877 0.05989 +C 2.63095 -0.09776 -0.08612 +C 2.92623 -0.88532 -1.36144 +C 3.36406 1.21425 -0.09853 +C 3.83532 1.85494 1.18197 +O 4.73059 1.13476 0.32386 +H 0.90952 0.68321 0.98482 +H 0.58415 -0.81083 0.08931 +H 0.73588 0.73227 -0.77336 +H 2.96489 -0.69925 0.76910 +H 2.60506 -0.33543 -2.25350 +H 2.41111 -1.85176 -1.35276 +H 4.00066 -1.07582 -1.46070 +H 3.12988 1.84880 -0.94336 +H 3.57155 1.39744 2.12691 +H 3.93240 2.93265 1.21126 + +12 +-1248.94 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.06386 -0.01739 0.01963 +C 5.81122 -0.74554 -1.06344 +O 5.65996 0.67931 -1.08344 +H 0.60594 1.02085 0.01164 +H 0.60592 -0.52054 0.87823 +H 0.60600 -0.50033 -0.88995 +H 5.54413 0.08300 0.98579 +H 5.25328 -1.31755 -1.79412 +H 6.79093 -1.14178 -0.83115 + +18 +-1696.13 +C 0.98813 -0.05721 0.00975 +C 2.50834 -0.02637 0.01279 +C 3.03961 1.40702 0.00112 +C 4.56599 1.43392 0.00607 +C 5.10215 2.85964 0.00546 +O 6.52327 2.84045 -0.00299 +H 0.63027 -1.09129 0.02136 +H 0.58790 0.43097 -0.88448 +H 0.58378 0.45226 0.88998 +H 2.88106 -0.56890 -0.86379 +H 2.87668 -0.55258 0.90109 +H 2.65943 1.94624 0.87755 +H 2.66528 1.93032 -0.88727 +H 4.95913 0.89901 -0.86693 +H 4.95162 0.90030 0.88355 +H 4.76799 3.41186 0.89000 +H 4.76710 3.40202 -0.88421 +H 6.81450 2.37492 0.79964 + +12 +-1287.12 +C 1.45784 -0.53429 -0.21284 +C 2.74680 -0.24043 -0.00980 +C 3.26955 1.10288 -0.09858 +C 4.56237 1.38573 0.10141 +C 5.04122 2.77712 -0.00268 +O 6.22027 3.05973 0.17353 +H 1.10891 -1.55987 -0.13572 +H 0.71946 0.22244 -0.45884 +H 3.43891 -1.04503 0.23362 +H 2.56078 1.89349 -0.33907 +H 5.31095 0.63977 0.34246 +H 4.28468 3.54076 -0.24601 + +12 +-1280.22 +C 3.08831 -1.05746 -0.12474 +C 2.51726 0.15191 -0.07159 +C 3.18282 1.44172 -0.02970 +C 2.47566 2.58265 -0.08299 +C 4.66785 1.58337 0.10639 +O 5.26357 2.65407 0.04707 +H 2.46629 -1.94840 -0.15850 +H 4.15919 -1.22182 -0.14839 +H 1.42709 0.18376 -0.07072 +H 1.39422 2.58909 -0.17195 +H 2.96072 3.55516 -0.04237 +H 5.22125 0.64750 0.27744 + +10 +-1124.79 +C 0.97101 0.00843 0.00000 +C 2.30781 0.01682 -0.00000 +C 3.04276 1.23143 -0.00000 +C 3.66831 2.25682 -0.00000 +C 4.42534 3.48164 -0.00000 +O 3.86702 4.56893 -0.00000 +H 0.42356 -0.92831 0.00000 +H 0.39200 0.92753 0.00000 +H 2.85971 -0.91848 -0.00000 +H 5.52061 3.36475 -0.00000 + +14 +-1420.96 +C 1.45611 -0.65043 0.41476 +C 2.40451 -0.12401 -0.37015 +C 3.14876 1.14323 -0.05429 +C 4.65134 0.89897 0.03938 +C 5.41595 2.17136 0.30689 +O 4.90422 3.27442 0.46265 +H 0.93896 -1.56120 0.12856 +H 1.16490 -0.18366 1.35075 +H 2.64697 -0.62112 -1.30759 +H 2.78576 1.58327 0.88286 +H 2.93762 1.87452 -0.84385 +H 5.03518 0.47734 -0.89604 +H 4.88158 0.19795 0.84939 +H 6.51200 2.05273 0.36116 + +12 +-1316.09 +C 0.96618 -0.04003 -0.00000 +C 2.30287 -0.00936 -0.00000 +C 3.01704 1.21763 0.00000 +C 3.61212 2.24834 0.00000 +C 4.31512 3.46597 0.00000 +C 3.68148 4.64342 -0.00000 +H 0.43413 -0.98556 -0.00000 +H 0.37413 0.86996 -0.00000 +H 2.87261 -0.93364 0.00000 +H 5.40052 3.43284 0.00000 +H 2.59759 4.70908 0.00000 +H 4.24120 5.57280 0.00000 + +16 +-1555.89 +C 0.63188 0.26671 -0.03639 +C 2.07680 -0.01846 0.21621 +C 3.06986 0.84364 -0.04953 +C 4.52825 0.54919 0.19451 +C 5.14816 1.51524 1.20453 +O 4.67040 1.25589 2.52072 +H 0.22583 -0.46440 -0.74203 +H 0.47402 1.26709 -0.45157 +H 0.06900 0.19272 0.89880 +H 2.30605 -0.99526 0.63913 +H 2.83875 1.81642 -0.48135 +H 5.05680 0.63792 -0.76149 +H 4.65459 -0.48098 0.54875 +H 4.93402 2.55976 0.95395 +H 6.23493 1.38793 1.22058 +H 3.69756 1.26604 2.47840 + +16 +-1555.85 +C 0.89493 -0.16826 0.10688 +C 2.37924 0.00792 0.16971 +C 3.09011 1.14195 0.00615 +C 2.49884 2.50461 -0.23866 +C 4.59653 1.12314 0.08728 +O 5.13647 1.48037 -1.17579 +H 0.65485 -0.98695 -0.57924 +H 0.36177 0.71637 -0.24606 +H 0.51064 -0.43148 1.09690 +H 2.91917 -0.91906 0.36406 +H 1.41300 2.53321 -0.12694 +H 2.74061 2.84759 -1.24974 +H 2.90738 3.22630 0.47708 +H 4.98787 0.13652 0.35698 +H 4.95348 1.83674 0.83664 +H 4.67621 0.93516 -1.83655 + +14 +-1431.09 +C 0.93346 -0.15745 -0.06327 +C 2.41525 0.04460 -0.11449 +C 3.08063 1.20868 0.00303 +C 2.50170 2.57731 0.18532 +C 4.56966 1.14604 -0.06486 +O 5.27879 2.14033 0.03318 +H 0.69613 -0.92856 0.67671 +H 0.57275 -0.49937 -1.03812 +H 0.37830 0.74121 0.21193 +H 2.97330 -0.88060 -0.25682 +H 1.41107 2.59315 0.12836 +H 2.87001 3.25433 -0.59309 +H 2.78914 2.98383 1.16073 +H 5.00628 0.14339 -0.20770 + +16 +-1556.24 +C 0.81169 0.09493 0.08692 +C 2.29764 -0.00328 0.22335 +C 3.14549 0.97312 -0.13917 +C 4.64540 0.97191 -0.03815 +C 5.29353 -0.26950 0.56337 +O 5.15249 1.14967 -1.35762 +H 0.44377 -0.70768 -0.55947 +H 0.49639 1.05091 -0.34281 +H 0.34027 -0.01007 1.06881 +H 2.66976 -0.93335 0.64538 +H 2.73352 1.89305 -0.55411 +H 4.95230 1.84525 0.54780 +H 5.07560 -1.16317 -0.03238 +H 4.96153 -0.43924 1.59237 +H 6.38392 -0.16078 0.56721 +H 4.77885 0.43408 -1.90031 + +14 +-1433.53 +C 0.83184 0.09779 0.15797 +C 2.31652 -0.00651 0.01238 +C 3.11024 1.05289 -0.20174 +C 4.59058 0.99166 -0.35240 +C 5.29603 -0.33591 -0.27081 +O 5.20669 2.03966 -0.54152 +H 0.33925 -0.50099 -0.61435 +H 0.47722 1.12933 0.06808 +H 0.52611 -0.28421 1.13684 +H 2.72431 -1.01032 0.09178 +H 2.70190 2.05675 -0.28043 +H 4.93974 -1.00138 -1.06141 +H 5.14078 -0.78508 0.71346 +H 6.37043 -0.18266 -0.41174 + +14 +-1423.2 +C 0.79124 0.11251 0.04607 +C 2.27466 -0.02068 0.17725 +C 3.14530 0.94648 -0.15131 +C 4.63353 0.81208 -0.03034 +C 5.13604 1.82661 0.96647 +O 5.84007 2.78718 0.66259 +H 0.40775 -0.65169 -0.63677 +H 0.49587 1.09379 -0.33826 +H 0.31733 -0.02868 1.02217 +H 2.63539 -0.97428 0.55827 +H 2.77725 1.89384 -0.54411 +H 5.10392 0.99693 -1.00144 +H 4.93812 -0.18198 0.31247 +H 4.83678 1.65663 2.01500 + +16 +-1555.51 +C 0.70514 -0.12843 0.12878 +C 2.13025 -0.54672 -0.09911 +C 2.45525 -1.83091 -0.32199 +C 3.17896 0.55056 -0.10932 +C 3.33479 1.27364 1.23060 +O 3.84139 0.39970 2.23489 +H 0.57390 0.25659 1.14553 +H 0.00736 -0.96319 0.00127 +H 0.41830 0.65362 -0.58154 +H 1.70441 -2.61599 -0.33412 +H 3.48200 -2.13553 -0.50578 +H 2.91364 1.27900 -0.88376 +H 4.15191 0.12815 -0.39059 +H 2.39017 1.70103 1.58178 +H 4.04947 2.09554 1.12347 +H 3.25997 -0.38205 2.25071 + +14 +-1432.27 +C 0.96109 -0.07534 0.06963 +C 2.46006 -0.08568 -0.00276 +C 3.18131 -1.19427 0.22987 +C 3.09854 1.22915 -0.35333 +C 4.59989 1.32381 -0.45092 +O 2.39142 2.21689 -0.55772 +H 0.61831 0.63228 0.83171 +H 0.55753 -1.06012 0.32857 +H 0.53200 0.21350 -0.89548 +H 2.69219 -2.13149 0.48145 +H 4.26410 -1.22284 0.18266 +H 4.96999 0.65941 -1.23596 +H 5.05696 1.08256 0.51220 +H 4.88010 2.34878 -0.71292 + +14 +-1423.14 +C 0.91257 0.02284 -0.00516 +C 2.38918 -0.25797 0.07137 +C 2.86451 -1.51067 0.16634 +C 3.30171 0.93939 -0.00231 +C 3.22021 1.72781 1.28330 +O 2.60491 2.78468 1.39571 +H 0.58658 0.60857 0.86011 +H 0.32110 -0.89887 -0.02398 +H 0.67909 0.58449 -0.91539 +H 2.19836 -2.36866 0.20425 +H 3.92972 -1.71965 0.20390 +H 3.02225 1.58463 -0.84203 +H 4.34868 0.65188 -0.14961 +H 3.73587 1.27955 2.15026 + +14 +-1419.66 +C 0.94245 0.11807 -0.00300 +C 2.46343 0.11319 -0.09090 +C 2.93765 -0.38539 -1.42951 +C 3.71895 -1.45951 -1.60373 +C 3.02008 1.51388 0.10874 +O 2.51453 2.53554 -0.34587 +H 0.61255 0.52269 0.96042 +H 0.54134 -0.89629 -0.09905 +H 0.49038 0.73575 -0.78841 +H 2.85647 -0.50654 0.72504 +H 2.61665 0.17866 -2.30520 +H 4.06742 -2.06165 -0.77010 +H 4.02448 -1.76440 -2.60131 +H 3.97259 1.56179 0.66524 + +10 +-1149.24 +C 0.94001 -0.06519 -0.00000 +C 2.27683 -0.04170 -0.00000 +C 2.99776 1.18148 -0.00000 +C 3.60813 2.21532 -0.00000 +C 4.38175 3.53783 -0.00000 +C 4.98472 4.57545 -0.00000 +H 0.40301 -1.00807 -0.00000 +H 0.35176 0.84769 -0.00000 +H 2.84112 -0.96955 0.00000 +H 5.51855 5.49707 -0.00000 + +18 +-1696.16 +C 0.90772 -0.25970 0.39784 +C 2.35630 -0.20399 -0.08953 +C 2.63037 -1.37917 -1.03111 +C 2.68454 1.12039 -0.79852 +C 2.57913 2.34376 0.10580 +O 2.96909 3.50685 -0.61419 +H 0.71832 0.49125 1.17066 +H 0.68284 -1.23814 0.83570 +H 0.20538 -0.08846 -0.42479 +H 3.01602 -0.30991 0.78111 +H 1.99797 -1.32897 -1.92388 +H 2.43500 -2.33312 -0.53025 +H 3.67620 -1.38221 -1.35553 +H 2.03098 1.25945 -1.66973 +H 3.70367 1.07385 -1.20501 +H 3.22563 2.24709 0.98362 +H 1.55278 2.50071 0.44756 +H 3.89070 3.38068 -0.89811 + +16 +-1555.96 +C 1.00927 0.01517 0.07221 +C 2.51119 -0.10600 0.04020 +C 3.01660 -1.51792 0.15176 +C 3.28297 0.99219 -0.08231 +C 4.77411 1.08343 -0.11716 +O 5.15695 1.57261 -1.39280 +H 0.67332 1.05466 -0.00549 +H 0.61642 -0.39132 1.01004 +H 0.56618 -0.54016 -0.76106 +H 2.58467 -2.13489 -0.64355 +H 2.72468 -1.94614 1.11636 +H 4.10191 -1.60097 0.06841 +H 2.79402 1.96329 -0.15887 +H 5.28475 0.13489 0.05796 +H 5.12078 1.79232 0.64115 +H 4.73266 0.99338 -2.04884 + +14 +-1429.87 +C 1.03094 0.00367 -0.12579 +C 2.53485 -0.02897 -0.02363 +C 3.11739 -1.41501 -0.05033 +C 3.22325 1.12385 0.08062 +C 4.69262 1.25790 0.18296 +O 5.21975 2.36062 0.28061 +H 0.63375 1.02420 -0.10823 +H 0.58222 -0.54160 0.71100 +H 0.70463 -0.46322 -1.06113 +H 2.69691 -2.01410 0.76404 +H 4.20267 -1.43977 0.05883 +H 2.87241 -1.90561 -0.99916 +H 2.70801 2.08070 0.09380 +H 5.28662 0.33455 0.16593 + +18 +-1697.69 +C 0.99511 -0.01391 -0.01515 +C 2.53261 -0.02199 0.01340 +C 3.00627 -0.75844 1.27809 +C 3.05791 -0.76989 -1.22382 +C 3.03719 1.43660 0.00939 +O 4.45651 1.51423 -0.00823 +H 0.61894 0.49324 -0.91042 +H 0.58668 0.50444 0.85933 +H 0.59298 -1.03299 -0.01659 +H 2.68772 -0.23043 2.18351 +H 4.09697 -0.85053 1.30880 +H 2.59231 -1.77211 1.32132 +H 2.74910 -0.26829 -2.14741 +H 2.67303 -1.79512 -1.25741 +H 4.15158 -0.82813 -1.22429 +H 2.67549 1.98506 0.88655 +H 2.67235 1.96467 -0.87852 +H 4.77997 1.21785 0.85889 + +16 +-1567.07 +C 0.99278 -0.01102 -0.03549 +C 2.52351 -0.02388 0.02398 +C 2.99262 -0.72785 1.30097 +C 3.09218 -0.73681 -1.20684 +C 3.00640 1.42127 -0.00559 +O 3.67556 1.95126 0.87523 +H 0.63266 0.49145 -0.94090 +H 0.56917 0.52552 0.82154 +H 0.58625 -1.02842 -0.03172 +H 2.61009 -0.22382 2.19592 +H 4.08627 -0.73320 1.37261 +H 2.64955 -1.76790 1.32940 +H 2.77184 -0.24842 -2.13454 +H 2.76546 -1.78171 -1.24723 +H 4.18824 -0.72534 -1.19785 +H 2.71206 2.00063 -0.89940 + +18 +-1698.71 +C 0.96989 -0.10361 -0.00157 +C 2.49578 -0.00090 -0.00976 +C 3.05313 -0.77257 -1.21254 +C 2.98826 1.46110 -0.02235 +C 2.50170 2.28365 1.16648 +O 4.41637 1.48637 -0.01145 +H 0.54732 0.30930 0.91968 +H 0.64888 -1.14969 -0.06146 +H 0.53140 0.43270 -0.85053 +H 2.88022 -0.49519 0.89138 +H 2.72965 -0.32098 -2.15718 +H 2.70965 -1.81307 -1.20054 +H 4.14805 -0.79035 -1.20170 +H 2.66841 1.95522 -0.94754 +H 2.77287 1.80208 2.11265 +H 1.41838 2.43102 1.14489 +H 2.97903 3.27013 1.16838 +H 4.71524 1.04773 0.80319 + +16 +-1572.05 +C 0.97480 -0.16443 -0.14717 +C 2.48917 -0.03106 -0.04166 +C 3.20138 -0.86180 -1.10224 +C 2.89223 1.43809 -0.09338 +C 2.89787 2.14110 -1.42756 +O 3.17701 2.04901 0.93892 +H 0.47538 0.45140 0.60890 +H 0.66544 -1.20398 0.00435 +H 0.60804 0.15673 -1.12794 +H 2.80221 -0.40679 0.94106 +H 2.87219 -0.59798 -2.11297 +H 3.00198 -1.92846 -0.95490 +H 4.28482 -0.70950 -1.05431 +H 1.94192 1.99625 -1.93552 +H 3.71710 1.76399 -2.04405 +H 3.04406 3.21423 -1.27214 + +16 +-1565.84 +C 0.99811 -0.46719 0.18965 +C 2.39040 -0.13830 -0.35012 +C 2.87709 -1.26922 -1.25897 +C 2.36323 1.20374 -1.08978 +C 3.75455 1.67706 -1.42421 +O 4.10072 2.00386 -2.55519 +H 0.65268 0.31250 0.87707 +H 1.00660 -1.41515 0.73852 +H 0.26652 -0.55222 -0.62167 +H 3.07894 -0.06791 0.50145 +H 2.23876 -1.37172 -2.14345 +H 2.87055 -2.22598 -0.72536 +H 3.90209 -1.08990 -1.59973 +H 1.91003 1.97795 -0.46025 +H 1.77724 1.13506 -2.01311 +H 4.45152 1.76453 -0.57310 + +14 +-1402.56 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.07816 0.00000 0.00000 +C 5.64699 1.41692 -0.00354 +O 7.06978 1.38398 0.03742 +H 0.60600 1.02088 0.01169 +H 0.60592 -0.52052 0.87825 +H 0.60592 -0.50027 -0.88994 +H 5.46499 -0.54469 -0.86955 +H 5.45971 -0.53959 0.87519 +H 5.29008 1.99487 0.85585 +H 5.34893 1.95186 -0.91153 +H 7.32926 1.01194 0.89787 + +14 +-1402.82 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.07816 0.00000 0.00000 +C 5.63976 -0.73989 -1.20381 +O 5.55725 1.34149 -0.02720 +H 0.60598 1.02087 0.01163 +H 0.60592 -0.52053 0.87824 +H 0.60601 -0.50032 -0.88995 +H 5.46053 -0.46199 0.91595 +H 5.32144 -0.27157 -2.14360 +H 5.31915 -1.78754 -1.21829 +H 6.73558 -0.71041 -1.19488 +H 5.07339 1.79741 -0.73683 + +16 +-1606.19 +C 1.62321 -0.67872 1.07655 +C 2.39955 -0.27714 0.06255 +C 3.08246 1.06079 0.00096 +C 4.60625 0.91265 -0.06649 +C 5.28821 2.25068 -0.13276 +C 6.05746 2.65235 -1.15243 +H 1.15079 -1.65629 1.06067 +H 1.43894 -0.04785 1.94068 +H 2.54736 -0.94391 -0.78485 +H 2.80637 1.67381 0.86882 +H 2.71966 1.59227 -0.88806 +H 4.88199 0.29746 -0.93228 +H 4.96908 0.38429 0.82380 +H 5.14639 2.91774 0.71552 +H 6.23522 2.02138 -2.01785 +H 6.52995 3.63004 -1.14016 + +12 +-1275.89 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.08136 0.02167 0.00093 +C 5.78050 -1.30538 -0.00596 +O 5.67300 1.09344 0.00451 +H 0.60592 1.02085 0.01168 +H 0.60596 -0.52057 0.87824 +H 0.60596 -0.50033 -0.88993 +H 5.06485 -2.13228 0.00989 +H 6.41900 -1.37889 0.87822 +H 6.38889 -1.38564 -0.91047 + +12 +-1269.98 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.07816 0.00000 0.00000 +C 5.62368 1.40140 -0.05891 +O 6.57486 1.78734 0.61455 +H 0.60600 1.02088 0.01164 +H 0.60592 -0.52048 0.87827 +H 0.60593 -0.50032 -0.88992 +H 5.46239 -0.53747 -0.87300 +H 5.46841 -0.48962 0.89802 +H 5.18122 2.05968 -0.82755 + +16 +-1554.08 +C 2.01151 -0.59631 1.07752 +C 2.86833 -0.17141 -0.10487 +C 3.12859 1.30767 -0.08975 +C 4.35416 1.85016 -0.01734 +C 4.62949 3.31779 -0.01170 +O 5.29768 3.64108 1.19638 +H 1.82662 -1.67472 1.04202 +H 1.04171 -0.08739 1.06793 +H 2.50691 -0.36855 2.02748 +H 2.35449 -0.42867 -1.03798 +H 3.80795 -0.73614 -0.09043 +H 2.25448 1.95347 -0.15458 +H 5.23021 1.20685 0.03588 +H 3.71586 3.91708 -0.07729 +H 5.27860 3.58494 -0.85068 +H 4.75141 3.28830 1.91946 + +14 +-1427.56 +C 0.93269 -0.13738 -0.02639 +C 2.44333 0.01780 0.05577 +C 2.84884 1.46345 0.02582 +C 3.51073 2.06298 1.02576 +C 3.88651 3.48761 0.93183 +O 4.49308 4.04719 1.83783 +H 0.66064 -1.19779 -0.01852 +H 0.53748 0.30541 -0.94701 +H 0.43866 0.34532 0.82367 +H 2.90873 -0.49548 -0.79342 +H 2.80728 -0.47423 0.96546 +H 2.58501 2.01801 -0.87268 +H 3.79961 1.55180 1.93686 +H 3.59316 4.01302 0.00840 + +16 +-1553.44 +C 1.01410 0.00023 0.11074 +C 2.51100 0.28850 0.08938 +C 2.93156 1.74596 0.05944 +C 2.08301 2.78948 0.07744 +C 4.42120 1.97014 -0.01675 +O 5.03199 1.47977 1.16737 +H 0.84182 -1.08115 0.12904 +H 0.51808 0.40129 -0.77954 +H 0.53801 0.42718 0.99990 +H 2.93763 -0.21133 -0.78937 +H 2.95608 -0.18608 0.97254 +H 1.00622 2.66494 0.12257 +H 2.44335 3.81405 0.04432 +H 4.67764 3.03005 -0.11634 +H 4.84824 1.44326 -0.87615 +H 4.52190 1.84227 1.91145 + +14 +-1426.74 +C 1.07455 -0.35466 -0.08993 +C 2.49039 0.15556 0.14339 +C 2.58565 1.65213 0.04665 +C 3.14227 2.30221 -0.98781 +C 2.07244 2.46189 1.18333 +O 1.59243 1.95938 2.19221 +H 1.05930 -1.44855 -0.05434 +H 0.69878 -0.04331 -1.06991 +H 0.38338 0.01418 0.67340 +H 3.15575 -0.31217 -0.59424 +H 2.84787 -0.17813 1.12555 +H 3.54716 1.75684 -1.83528 +H 3.21447 3.38494 -1.02764 +H 2.15253 3.55603 1.06991 + +18 +-1696.04 +C 0.95965 -0.05123 0.02700 +C 2.47862 0.02961 0.07189 +C 3.02914 1.46726 0.06668 +C 2.55190 2.27694 1.27704 +C 4.56332 1.42602 0.00948 +O 5.11299 2.73638 -0.05273 +H 0.64329 -1.09405 -0.07734 +H 0.55986 0.51088 -0.82242 +H 0.50923 0.33670 0.94546 +H 2.87454 -0.50632 -0.80036 +H 2.83776 -0.50621 0.95943 +H 2.66756 1.98435 -0.83251 +H 2.84079 1.79180 2.21484 +H 1.46345 2.39279 1.27285 +H 2.97729 3.28531 1.27164 +H 4.90628 0.87632 -0.87317 +H 4.97577 0.93092 0.89449 +H 4.72839 3.17842 -0.82913 + +18 +-1700.91 +C 0.91522 -0.09208 -0.00468 +C 2.43061 0.04260 -0.00071 +C 2.96927 1.48625 -0.01100 +C 2.56008 2.24634 -1.27340 +C 2.55980 2.27181 1.23672 +O 4.40127 1.40928 -0.02575 +H 0.63669 -1.15117 0.00690 +H 0.47318 0.35425 -0.90010 +H 0.46686 0.37575 0.87652 +H 2.83719 -0.49855 -0.86513 +H 2.82849 -0.48444 0.87634 +H 2.85858 1.69604 -2.17297 +H 3.06802 3.21668 -1.32387 +H 1.48157 2.42518 -1.31650 +H 2.85175 1.73669 2.14718 +H 1.48199 2.45547 1.27249 +H 3.07258 3.24000 1.27036 +H 4.68475 0.95126 0.78403 + +16 +-1565.57 +C 2.99925 -1.02745 -0.68439 +C 2.66872 -0.04210 0.42937 +C 3.13108 1.38336 0.10940 +C 2.61282 2.37021 1.15102 +C 4.64220 1.45677 0.09860 +O 5.29146 1.82280 -0.87733 +H 2.61298 -2.02106 -0.43464 +H 4.07999 -1.11623 -0.83274 +H 2.54546 -0.71622 -1.63083 +H 3.12804 -0.39404 1.36133 +H 1.58296 -0.04898 0.58402 +H 2.76380 1.68408 -0.87889 +H 2.96172 2.11066 2.15715 +H 1.51797 2.38626 1.16308 +H 2.96377 3.38539 0.93392 +H 5.14877 1.16456 1.03476 + +14 +-1398.16 +C 1.00034 -0.05416 0.00380 +C 2.52000 0.00000 0.00000 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +C 3.88132 3.84424 0.00000 +O 2.84467 4.71699 -0.42465 +H 0.65699 -1.09299 0.00344 +H 0.58489 0.44238 -0.87960 +H 0.58945 0.44021 0.89055 +H 2.89508 -0.53266 -0.88111 +H 2.89958 -0.53430 0.87818 +H 4.72629 3.95713 -0.68640 +H 4.20451 4.15117 0.99918 +H 3.23730 5.59931 -0.50292 + +14 +-1450.68 +C 1.56524 -0.53089 1.10832 +C 2.33251 -0.10878 0.09550 +C 3.08515 1.19315 0.09384 +C 4.59698 0.97281 0.00652 +C 5.32020 2.25304 -0.02433 +C 5.91476 3.29777 -0.04995 +H 1.03874 -1.47873 1.04894 +H 1.44199 0.05380 2.01488 +H 2.41759 -0.72820 -0.79540 +H 2.84658 1.77853 0.99137 +H 2.74349 1.78812 -0.76274 +H 4.84118 0.39667 -0.89436 +H 4.93877 0.38186 0.86504 +H 6.44209 4.22265 -0.07241 + +12 +-1268.01 +C 1.00097 -0.05422 0.00304 +C 2.52000 0.00000 0.00000 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +C 3.89676 3.83654 0.00000 +O 3.13201 4.78963 0.00001 +H 0.65762 -1.09363 0.00217 +H 0.58496 0.44201 -0.88070 +H 0.58865 0.43930 0.89002 +H 2.89562 -0.53275 -0.88083 +H 2.89923 -0.53414 0.87844 +H 4.99327 3.94063 -0.00000 + +18 +-1699.08 +C 1.11268 -0.19798 0.01598 +C 2.63179 -0.12975 0.02243 +C 3.12628 1.31927 0.02753 +C 4.65600 1.40710 0.01083 +C 5.13182 2.85270 -0.03934 +O 5.19516 0.78927 1.17618 +H 0.78009 -1.24081 0.01161 +H 0.70104 0.29353 -0.87147 +H 0.69445 0.28804 0.90343 +H 3.01863 -0.65056 -0.86091 +H 3.00730 -0.66133 0.90385 +H 2.73878 1.81807 0.92519 +H 2.71919 1.84753 -0.84346 +H 5.05074 0.86908 -0.85790 +H 4.78600 3.41158 0.83728 +H 4.77314 3.35840 -0.94091 +H 6.22628 2.89445 -0.02688 +H 4.83699 1.25242 1.95266 + +16 +-1573.23 +C 1.28560 -0.36079 0.15633 +C 2.80023 -0.37055 0.03021 +C 3.37317 1.04384 0.04574 +C 4.88615 1.05958 -0.08204 +C 5.53604 2.41864 -0.10655 +O 5.56048 0.03355 -0.15815 +H 0.89797 -1.38418 0.14437 +H 0.82641 0.18605 -0.67325 +H 0.97303 0.10993 1.09378 +H 3.08256 -0.87796 -0.90009 +H 3.22781 -0.95647 0.85267 +H 3.10954 1.54401 0.98430 +H 2.95864 1.62282 -0.78701 +H 5.16163 2.98833 -0.96059 +H 6.61956 2.30777 -0.20388 +H 5.31703 2.94621 0.82502 + +16 +-1565.94 +C 1.14074 -0.38234 0.03239 +C 2.66073 -0.36525 0.00364 +C 3.20417 1.06229 -0.03333 +C 4.72857 1.07511 -0.07510 +C 5.29738 2.47257 -0.11466 +O 4.62804 3.50109 -0.08744 +H 0.77384 -1.41306 0.06146 +H 0.72632 0.10068 -0.85828 +H 0.75896 0.13941 0.91572 +H 3.00973 -0.91979 -0.87523 +H 3.04333 -0.88617 0.88910 +H 2.85380 1.61416 0.84790 +H 2.80684 1.58703 -0.91120 +H 5.09059 0.54796 -0.96465 +H 5.14114 0.57654 0.80877 +H 6.39811 2.52530 -0.16714 + +18 +-1687.56 +C 0.98578 -0.11681 0.00477 +C 2.50532 -0.06437 0.01086 +C 3.01518 1.37393 -0.00255 +C 4.53831 1.43176 0.00093 +O 4.93429 2.80219 0.00299 +C 6.34871 2.93934 0.00073 +H 0.64220 -1.15588 0.01855 +H 0.58048 0.36324 -0.89166 +H 0.57226 0.38950 0.88283 +H 2.88729 -0.60378 -0.86377 +H 2.87917 -0.58365 0.90107 +H 2.62902 1.92149 0.86613 +H 2.63431 1.90375 -0.88450 +H 4.93880 0.93606 -0.89107 +H 4.93496 0.93555 0.89431 +H 6.59172 4.00542 0.01435 +H 6.77477 2.49534 -0.90427 +H 6.78141 2.47105 0.89027 + +16 +-1548.78 +C 1.67171 -0.69222 -0.92025 +C 2.96508 -0.49685 -0.14434 +C 3.14729 0.93532 0.27067 +C 4.18730 1.68494 -0.12344 +O 4.47868 2.98468 0.18112 +C 3.57228 3.67113 1.03626 +H 1.55702 -1.74323 -1.20399 +H 1.66476 -0.09135 -1.83578 +H 0.80159 -0.40831 -0.31882 +H 3.80761 -0.83933 -0.75668 +H 2.94826 -1.12338 0.75484 +H 2.38413 1.33889 0.92875 +H 4.96418 1.30019 -0.77705 +H 3.95013 4.68762 1.18111 +H 3.51751 3.18860 2.01762 +H 2.57980 3.74163 0.57921 + +16 +-1550.87 +C 2.14738 -0.44545 1.42937 +C 2.22244 0.14396 0.02837 +C 2.80277 1.53733 0.03634 +C 2.01273 2.61785 -0.07925 +O 4.17599 1.54617 0.14181 +C 4.84162 2.80342 0.10961 +H 1.73646 -1.45997 1.39092 +H 1.49890 0.15620 2.07644 +H 3.13764 -0.49964 1.89484 +H 1.21926 0.14336 -0.41363 +H 2.83862 -0.50174 -0.60869 +H 0.93566 2.50988 -0.16396 +H 2.39098 3.63219 -0.08564 +H 5.91706 2.61734 0.18214 +H 4.54771 3.42329 0.96253 +H 4.65398 3.32303 -0.83634 + +18 +-1688.85 +C 2.31555 -1.24793 0.04198 +C 1.56412 0.01010 0.45986 +C 2.51233 1.16093 0.82617 +C 1.70597 2.42706 1.10999 +O 3.25769 0.76072 1.98094 +C 4.36711 1.60059 2.26915 +H 1.60673 -2.03985 -0.21954 +H 2.95344 -1.62036 0.84897 +H 2.94430 -1.05381 -0.83304 +H 0.93201 -0.23893 1.32085 +H 0.90361 0.31411 -0.36016 +H 3.19842 1.33859 -0.01155 +H 1.09480 2.30863 2.01040 +H 1.05181 2.67668 0.26830 +H 2.36526 3.28372 1.28208 +H 4.95833 1.12435 3.05608 +H 4.03136 2.57243 2.64000 +H 5.00202 1.72809 1.38771 + +12 +-1248.18 +C 0.90273 0.04244 0.04876 +C 2.39431 0.00022 0.15006 +C 3.18348 1.03239 -0.18988 +C 4.65383 1.04730 -0.06625 +O 5.23591 -0.14972 -0.26541 +O 5.27656 2.07272 0.14961 +H 0.55249 -0.75745 -0.61076 +H 0.54069 0.99570 -0.34920 +H 0.45800 -0.10645 1.03736 +H 2.81002 -0.91555 0.56285 +H 2.76493 1.97788 -0.52210 +H 4.62311 -0.83336 -0.58980 + +12 +-1247.44 +C 1.01990 0.01128 -0.11901 +C 2.50738 -0.08635 0.02650 +C 3.17296 -1.25398 0.02546 +C 3.20622 1.20495 0.24928 +O 4.40092 1.28069 -0.37102 +O 2.71912 2.12903 0.87855 +H 0.76091 0.66450 -0.95886 +H 0.56780 0.41845 0.79137 +H 0.56417 -0.96662 -0.30760 +H 2.64578 -2.19497 -0.10693 +H 4.24147 -1.32063 0.20698 +H 4.57911 0.52755 -0.96279 + +10 +-1155.35 +C 1.00000 0.00000 0.00000 +C 2.19016 0.00000 0.00000 +C 3.59616 0.00000 0.00000 +C 4.25318 1.13799 0.00000 +C 5.65918 1.13799 0.00000 +C 6.84934 1.13799 0.00000 +H -0.06464 -0.00038 -0.00000 +H 4.10877 -0.95740 -0.00000 +H 3.74057 2.09539 -0.00000 +H 7.91398 1.13837 -0.00000 + +14 +-1389.49 +C 0.97704 -0.02472 -0.09376 +C 2.50034 0.00390 -0.04796 +C 3.12437 -0.88297 -1.11912 +C 3.02649 1.42357 -0.13422 +O 2.73377 2.06511 -1.28607 +O 3.66578 1.95853 0.75973 +H 0.55259 0.64670 0.66043 +H 0.60382 -1.03522 0.10277 +H 0.59255 0.29045 -1.06942 +H 2.81346 -0.38256 0.93090 +H 2.80339 -0.59397 -2.12539 +H 2.84291 -1.93009 -0.96567 +H 4.21743 -0.81743 -1.09012 +H 2.21916 1.53796 -1.92390 + +10 +-1092.62 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.07717 0.01616 0.00000 +O 5.63426 -1.21453 0.00000 +O 5.70762 1.05897 -0.00000 +H 0.60592 1.02085 0.01168 +H 0.60595 -0.52056 0.87824 +H 0.60595 -0.50032 -0.88993 +H 4.95011 -1.91024 0.00000 + +14 +-1390.28 +C 0.68775 -0.68321 -0.30462 +C 2.09001 -0.18570 0.00793 +C 2.16178 1.33883 -0.01821 +C 3.55223 1.84416 0.29090 +O 3.62760 3.19494 0.24495 +O 4.51759 1.14636 0.55773 +H 0.65991 -1.77721 -0.28211 +H 0.36780 -0.35562 -1.29888 +H -0.03342 -0.30984 0.42939 +H 2.79355 -0.60602 -0.72048 +H 2.39440 -0.55842 0.99306 +H 1.47435 1.75492 0.72623 +H 1.87839 1.70414 -1.01167 +H 2.78217 3.62764 0.02105 + +18 +-1690.79 +C -0.76746 -0.13197 0.48224 +C 0.29209 -0.41337 -0.56814 +C 1.67101 0.05369 -0.12108 +O 2.60330 -0.24650 -1.15884 +C 3.92748 0.15046 -0.81034 +C 4.85140 -0.19777 -1.96008 +H -1.74637 -0.47879 0.13635 +H -0.84055 0.94073 0.68812 +H -0.53670 -0.64712 1.42018 +H 0.02337 0.08060 -1.50936 +H 0.32114 -1.48705 -0.78862 +H 1.96727 -0.46429 0.79822 +H 1.66491 1.13410 0.06304 +H 4.24494 -0.37743 0.09605 +H 3.95360 1.23028 -0.62500 +H 4.81705 -1.27195 -2.17028 +H 5.88250 0.08439 -1.73071 +H 4.53908 0.31608 -2.87436 + +10 +-1123.74 +C 0.96864 -0.00055 -0.04267 +C 2.30875 0.00696 -0.00248 +C 3.02161 -1.30054 0.01808 +O 4.24188 -1.40813 0.05460 +C 3.03109 1.23255 0.01995 +C 3.64106 2.26669 0.03889 +H 0.40569 0.92891 -0.05897 +H 0.39104 -0.91889 -0.06057 +H 2.37469 -2.19378 -0.00188 +H 4.19361 3.17706 0.05603 + +12 +-1283.65 +C 2.21465 -1.41056 0.47439 +C 3.43004 -0.86025 0.36492 +C 3.58461 0.61730 0.28358 +O 2.63071 1.38498 0.31186 +C 4.99222 1.08345 0.16532 +C 5.26820 2.39126 0.08788 +H 2.09110 -2.48647 0.53471 +H 1.31559 -0.79960 0.50637 +H 4.31856 -1.48060 0.33426 +H 5.78507 0.34726 0.14353 +H 4.47997 3.14045 0.10899 +H 6.29077 2.74201 0.00160 + +10 +-1123.24 +C 0.92602 -0.12362 0.04954 +C 2.25045 0.02986 -0.07370 +C 2.96698 1.32531 0.06999 +O 4.18634 1.35426 -0.06298 +C 2.27057 2.56190 0.36336 +C 1.70267 3.59265 0.60648 +H 0.47688 -1.10528 -0.06997 +H 0.25558 0.70123 0.26852 +H 2.89249 -0.81707 -0.29330 +H 1.21055 4.51259 0.82179 + +14 +-1403.46 +C 0.62225 1.01254 1.81224 +C 1.02978 0.27168 0.77308 +C 2.44227 0.18955 0.27523 +O 2.76047 -1.19430 0.12130 +C 3.98892 -1.51236 -0.37953 +C 5.00050 -0.70667 -0.72546 +H -0.42004 1.01265 2.11587 +H 1.31071 1.63023 2.38134 +H 0.30071 -0.33031 0.23634 +H 3.13610 0.65942 0.98266 +H 2.50074 0.69619 -0.69599 +H 4.06287 -2.59143 -0.47401 +H 4.95898 0.37133 -0.63559 +H 5.91933 -1.13387 -1.11285 + +14 +-1408.02 +C -0.02385 0.07929 0.03176 +C 1.41625 -0.29712 0.12968 +C 2.42780 0.54556 -0.10520 +O 3.73628 0.14458 -0.00796 +C 4.73504 1.04989 -0.25652 +C 6.02328 0.70378 -0.21633 +H -0.52366 -0.54916 -0.71185 +H -0.15876 1.12575 -0.26030 +H -0.51626 -0.07209 0.99722 +H 1.63960 -1.32396 0.40780 +H 2.27872 1.57875 -0.38661 +H 4.41228 2.05574 -0.48452 +H 6.31820 -0.31435 0.01529 +H 6.80281 1.43022 -0.41535 + +14 +-1409.33 +C 0.67694 -0.78874 -0.07334 +C 2.15771 -0.93254 0.10274 +C 2.72335 -2.06350 0.55520 +O 2.85952 0.23273 -0.16266 +C 4.07761 0.18328 -0.79271 +C 4.84355 1.26693 -0.93069 +H 0.29652 0.01466 0.56580 +H 0.13919 -1.70689 0.18451 +H 0.44313 -0.54270 -1.11407 +H 2.12549 -2.94032 0.78089 +H 3.79051 -2.13642 0.73458 +H 4.35573 -0.78381 -1.18785 +H 4.52593 2.22576 -0.53500 +H 5.79825 1.21371 -1.44091 + +8 +-981.05 +C 0.82134 0.00000 0.00000 +C 2.02138 0.00000 0.00000 +C 3.55332 0.00000 0.00000 +C 4.75366 0.00000 0.00000 +C 6.28570 0.00000 0.00000 +C 7.48578 0.00000 0.00000 +H -0.24406 0.00000 0.00000 +H 8.55081 0.00000 0.00000 + +12 +-1261.6 +C 0.99706 -0.03625 0.09716 +C 2.52000 0.00000 0.00000 +C 2.94820 -0.78624 -1.22685 +O 3.75177 -0.41252 -2.07597 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +H 0.64632 0.47553 1.00019 +H 0.62979 -1.06790 0.13030 +H 0.52973 0.45063 -0.76700 +H 2.93401 -0.53548 0.86296 +H 2.52417 -1.80392 -1.29462 +H 3.76274 3.48493 -0.01196 + +16 +-1554.42 +C 0.94646 -0.11944 -0.10225 +C 2.45949 0.00292 0.10360 +C 2.86863 -0.74657 1.37472 +O 3.10684 -0.65538 -0.98726 +C 2.86816 1.45874 0.05320 +C 3.51060 2.16217 0.99675 +H 0.63547 0.33986 -1.04830 +H 0.38740 0.35556 0.71120 +H 0.64523 -1.17187 -0.16152 +H 2.40028 -0.32261 2.26934 +H 3.95683 -0.73538 1.50831 +H 2.58415 -1.80364 1.30956 +H 2.91284 -0.15489 -1.79640 +H 2.60188 1.99006 -0.85974 +H 3.82309 1.72642 1.93978 +H 3.74931 3.20972 0.83694 + +14 +-1398.32 +C 0.99172 -0.03736 -0.04177 +C 2.52000 0.00000 0.00000 +C 3.03826 -0.76099 1.21967 +O 3.00926 -0.67074 -1.16130 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +H 0.61030 0.46570 -0.93814 +H 0.54911 0.44939 0.83376 +H 0.62772 -1.06973 -0.08734 +H 2.69907 -0.30712 2.15682 +H 4.13433 -0.78438 1.23110 +H 2.70643 -1.80495 1.19899 +H 2.80598 -0.10151 -1.92298 +H 3.76088 3.48566 0.00181 + +16 +-1551.53 +C 1.26506 -1.39970 0.87408 +C 2.19541 -1.18929 -0.31765 +C 3.10588 -2.40034 -0.49437 +O 1.36188 -1.03319 -1.47162 +C 1.81569 -0.31853 -2.54073 +C 2.98678 0.30214 -2.71865 +H 0.59691 -0.53896 0.99034 +H 1.82974 -1.52927 1.80233 +H 0.62475 -2.27670 0.72560 +H 2.78095 -0.28475 -0.11958 +H 2.52153 -3.30061 -0.71551 +H 3.70289 -2.58217 0.40431 +H 3.79051 -2.25771 -1.33742 +H 1.04705 -0.30711 -3.30664 +H 3.77761 0.30815 -1.98004 +H 3.17919 0.83275 -3.64599 + +16 +-1553.09 +C 1.03163 -0.13806 0.17866 +C 2.51820 0.04357 -0.12815 +C 2.85692 -0.55866 -1.50202 +O 4.26600 -0.59628 -1.71454 +C 2.87058 1.51575 -0.07618 +C 3.77592 2.03955 0.76073 +H 0.77769 0.28134 1.15849 +H 0.76640 -1.20072 0.19309 +H 0.40304 0.35476 -0.57200 +H 3.09889 -0.49185 0.63469 +H 2.39871 0.00834 -2.32013 +H 2.49541 -1.59040 -1.56626 +H 4.60071 0.30741 -1.57535 +H 2.34599 2.17788 -0.76308 +H 4.32376 1.42386 1.46846 +H 3.98574 3.10509 0.75879 + +14 +-1396.99 +C 0.99378 -0.01835 0.07158 +C 2.52000 0.00000 0.00000 +C 3.00111 -0.75522 -1.24830 +O 4.40732 -0.99901 -1.19754 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +H 0.63537 0.50333 0.96662 +H 0.61764 -1.04650 0.11193 +H 0.54428 0.47237 -0.79992 +H 2.91602 -0.51070 0.88695 +H 2.78156 -0.20604 -2.17161 +H 2.51367 -1.73373 -1.31618 +H 4.84516 -0.13168 -1.12956 +H 3.75112 3.48946 0.00499 + +16 +-1573.54 +C 1.44670 -0.59906 -0.45398 +C 2.91710 -0.35100 -0.16931 +C 3.24591 1.12557 -0.02190 +O 2.38483 2.00045 -0.09957 +C 4.70933 1.44828 0.23138 +C 4.96521 2.93767 0.37489 +H 1.25358 -1.67146 -0.55354 +H 1.13821 -0.10792 -1.38259 +H 0.81870 -0.21184 0.35492 +H 3.52056 -0.75521 -0.98896 +H 3.20150 -0.85797 0.75882 +H 5.29504 1.05582 -0.60651 +H 5.01895 0.93410 1.14728 +H 4.66644 3.47720 -0.52989 +H 6.02874 3.12650 0.55023 +H 4.40054 3.35417 1.21549 + +14 +-1428.61 +C 1.34243 -1.27767 -0.31520 +C 2.35587 -0.17495 -0.05760 +C 1.69955 1.18467 0.10350 +O 0.48287 1.35384 0.01847 +C 2.55179 2.37690 0.37243 +C 3.88304 2.35968 0.50962 +H 1.84927 -2.23980 -0.43988 +H 0.76233 -1.07656 -1.22244 +H 0.63878 -1.36748 0.51960 +H 3.05359 -0.12886 -0.90031 +H 2.91009 -0.40931 0.85720 +H 2.00078 3.30993 0.45570 +H 4.47648 1.45493 0.43680 +H 4.42030 3.28323 0.70550 + +12 +-1267.12 +C 0.96327 -0.11119 0.01605 +C 2.47011 0.05846 0.01750 +C 2.84209 1.51933 0.00799 +O 2.96343 2.18083 -1.01558 +C 3.01284 2.15598 1.29708 +C 3.15280 2.68765 2.36541 +H 0.69848 -1.17273 -0.00288 +H 0.51476 0.37026 -0.85937 +H 0.51454 0.33796 0.90822 +H 2.90710 -0.41150 -0.87051 +H 2.91328 -0.43171 0.89124 +H 3.27829 3.16989 3.30720 + +18 +-1698.79 +C 1.05655 -0.16916 -0.05508 +C 2.57399 -0.07108 0.02969 +C 3.06632 1.38028 0.01085 +O 2.52818 2.08349 1.12796 +C 4.59725 1.44472 0.05137 +C 5.11918 2.87401 -0.01826 +H 0.74730 -1.21908 -0.07309 +H 0.68343 0.31021 -0.96568 +H 0.57763 0.30667 0.80635 +H 3.01424 -0.62398 -0.80825 +H 2.89671 -0.56301 0.95558 +H 2.70295 1.87836 -0.89509 +H 2.84583 1.64688 1.93642 +H 5.01617 0.87103 -0.78397 +H 4.96562 0.99135 0.98035 +H 4.77989 3.36975 -0.93284 +H 6.21359 2.87546 -0.01711 +H 4.78180 3.46335 0.83949 + +12 +-1294.93 +C 1.00000 0.00000 0.00000 +C 2.19016 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 4.19643 1.42161 -0.00633 +C 5.66820 1.41520 -0.00688 +C 6.86899 1.41405 -0.00741 +H -0.06591 -0.00220 0.00001 +H 4.00587 -0.54790 -0.87501 +H 4.00591 -0.54004 0.87986 +H 3.83480 1.97246 0.87105 +H 3.83420 1.96484 -0.88828 +H 7.93593 1.41533 -0.00792 + +16 +-1552.43 +C 1.08243 -0.21756 -0.32643 +C 2.55513 -0.20323 0.06612 +C 3.15114 1.21040 0.02969 +O 2.45564 2.04082 0.95571 +C 4.61289 1.32840 0.36458 +C 5.46053 0.35056 0.71315 +H 0.70022 -1.24313 -0.31530 +H 0.94220 0.18596 -1.33403 +H 0.47861 0.37306 0.36925 +H 3.10623 -0.86251 -0.61512 +H 2.63744 -0.62253 1.07679 +H 2.99725 1.63741 -0.96800 +H 2.66863 1.70926 1.84489 +H 5.00603 2.34317 0.30471 +H 5.15690 -0.68767 0.79387 +H 6.50130 0.57739 0.92774 + +14 +-1395.64 +C 0.94434 -0.01525 -0.04614 +C 2.46572 0.00737 0.02112 +C 3.02739 1.43282 0.00000 +O 2.56204 2.14505 1.14311 +C 4.47138 1.42911 -0.00268 +C 5.66153 1.42606 -0.00490 +H 0.58308 -1.04852 -0.05651 +H 0.58518 0.47846 -0.95490 +H 0.49916 0.48738 0.81835 +H 2.86801 -0.56819 -0.82142 +H 2.77491 -0.50570 0.94063 +H 2.65287 1.96078 -0.88375 +H 3.01683 1.76686 1.91479 +H 6.72733 1.42946 -0.00857 + +16 +-1550.44 +C 0.78673 1.83421 -1.27759 +C 0.42948 0.55614 -0.54022 +C 1.62973 -0.02908 0.19691 +O 1.19758 -1.21137 0.87280 +C 2.12700 -1.88567 1.61097 +C 3.42092 -1.60472 1.80127 +H -0.09163 2.23141 -1.79576 +H 1.56762 1.65220 -2.02269 +H 1.14608 2.60002 -0.58283 +H 0.03567 -0.18414 -1.24710 +H -0.38013 0.75224 0.17311 +H 2.00713 0.70012 0.92382 +H 2.41954 -0.27791 -0.52215 +H 1.65805 -2.75168 2.06723 +H 3.91255 -0.74801 1.35732 +H 4.02834 -2.25169 2.42638 + +10 +-1093.56 +C 0.98414 0.00006 0.01563 +C 2.32577 0.00003 -0.00665 +C 3.07063 -1.28315 -0.00274 +O 2.52079 -2.37899 0.02032 +C 3.04720 1.28889 -0.03498 +O 4.27019 1.35481 -0.05611 +H 0.39814 0.91336 0.01378 +H 0.42729 -0.93463 0.03673 +H 4.16877 -1.18984 -0.02220 +H 2.41955 2.19580 -0.03607 + +10 +-1091.7 +C 1.43259 -1.00897 0.42004 +C 2.12535 0.12858 0.28355 +C 1.64346 1.20716 -0.61631 +O 0.61559 1.14310 -1.27692 +C 2.48355 2.46103 -0.71429 +O 3.52514 2.59347 -0.09132 +H 1.78423 -1.79730 1.07769 +H 0.50348 -1.18113 -0.11736 +H 3.05154 0.29496 0.82146 +H 2.06977 3.22623 -1.38961 + +12 +-1233.53 +C 0.98583 -0.29919 0.90094 +C 1.87160 -0.23920 -0.10137 +C 3.07916 0.64593 -0.13250 +O 4.21578 -0.20251 -0.31673 +C 5.29829 0.41361 -0.84879 +O 5.38694 1.58645 -1.17357 +H 0.13241 -0.96849 0.84475 +H 1.08818 0.30892 1.79397 +H 1.72042 -0.86990 -0.97496 +H 3.20054 1.19612 0.80726 +H 2.96991 1.35770 -0.95887 +H 6.11296 -0.32042 -0.94885 + +12 +-1237.65 +C 0.67586 0.08142 -0.11776 +C 2.10109 0.01230 0.32009 +C 3.01907 0.93459 0.01352 +O 4.33881 0.81624 0.45200 +C 5.18286 1.82506 0.08092 +O 4.92888 2.81712 -0.58530 +H 0.42614 -0.80004 -0.71625 +H 0.47129 0.97218 -0.72031 +H 0.01747 0.10150 0.75629 +H 2.38853 -0.84585 0.92232 +H 2.80862 1.81535 -0.58102 +H 6.18042 1.60221 0.49210 + +12 +-1236.4 +C 0.68946 -0.22941 0.16099 +C 2.17236 -0.26598 -0.05924 +C 2.97129 -1.22886 0.41710 +O 2.70947 0.71436 -0.91764 +C 2.66507 1.99413 -0.43889 +O 2.24896 2.38817 0.63923 +H 0.40706 0.59723 0.81841 +H 0.32669 -1.15625 0.61814 +H 0.16927 -0.10706 -0.79445 +H 2.58668 -2.02581 1.04510 +H 4.03285 -1.23625 0.19266 +H 3.09002 2.65694 -1.20934 + +12 +-1232.07 +C 0.90337 0.06096 -0.24902 +C 2.42365 0.13743 -0.27609 +C 2.95027 -0.71937 -1.39912 +O 3.89458 -0.40096 -2.11506 +C 2.91183 1.56317 -0.37270 +O 2.21474 2.54375 -0.12424 +H 0.49494 0.62645 0.59511 +H 0.56195 -0.97561 -0.15603 +H 0.47024 0.47164 -1.16807 +H 2.82479 -0.28201 0.65490 +H 2.49131 -1.71814 -1.49710 +H 3.98736 1.69022 -0.58990 + +16 +-1503.7 +C 0.89082 0.00529 0.04794 +C 2.41714 0.00512 0.02686 +C 2.96857 -0.78647 1.21318 +O 2.84170 -0.66081 -1.16842 +C 2.95756 1.44706 -0.00129 +O 4.37954 1.43736 -0.15733 +H 0.48890 0.51954 -0.83270 +H 0.49989 0.49649 0.94508 +H 0.49862 -1.01768 0.01249 +H 2.71267 -0.31245 2.16652 +H 4.05794 -0.88840 1.15451 +H 2.56941 -1.80780 1.21730 +H 3.74125 -0.32522 -1.35620 +H 2.70038 2.00430 0.90587 +H 2.55584 1.98671 -0.86568 +H 4.76731 1.26568 0.71877 + +16 +-1615.41 +C 0.87189 -0.15332 -0.26559 +C 2.35390 0.02562 -0.16227 +C 3.04486 1.13779 0.16524 +C 2.40754 2.46899 0.47231 +C 4.50395 1.05480 0.21854 +C 5.34878 2.04220 0.54328 +H 0.56910 -1.02276 0.32745 +H 0.59396 -0.34126 -1.30734 +H 0.29445 0.69939 0.09451 +H 2.90515 -0.88891 -0.38126 +H 1.32283 2.47272 0.34763 +H 2.79586 3.24512 -0.19694 +H 2.61295 2.76284 1.50756 +H 4.94541 0.08920 -0.02846 +H 5.01945 3.03993 0.80956 +H 6.41966 1.86266 0.55049 + +14 +-1368.87 +C 1.02704 0.01210 -0.07903 +C 2.54814 0.00371 0.04274 +C 2.99746 -0.73359 1.29980 +O 3.10592 -0.68021 -1.07979 +C 3.05486 1.44643 0.06092 +O 3.16178 2.13628 1.07135 +H 0.70974 0.54156 -0.98518 +H 0.55633 0.50559 0.77807 +H 0.63461 -1.00794 -0.15650 +H 2.58607 -0.28088 2.20826 +H 4.09056 -0.72629 1.38429 +H 2.69228 -1.78560 1.26650 +H 2.63112 -0.40609 -1.88314 +H 3.24970 1.88770 -0.93180 + +14 +-1383.16 +C 0.87061 -0.25003 -0.06149 +C 2.36955 0.02165 -0.13391 +C 3.03732 -0.90342 -1.14446 +O 2.59410 1.37199 -0.58035 +C 2.55710 2.32824 0.38005 +O 2.35374 2.16276 1.57176 +H 0.38990 0.40878 0.66850 +H 0.67005 -1.28658 0.22612 +H 0.39046 -0.05316 -1.02618 +H 2.83492 -0.14090 0.84604 +H 2.62846 -0.74989 -2.14910 +H 2.90719 -1.95419 -0.86854 +H 4.10964 -0.68899 -1.20532 +H 2.74255 3.30806 -0.08618 + +16 +-1498.71 +C 1.15188 -0.24831 0.24521 +C 2.55547 0.12918 -0.22306 +C 2.87112 -0.54386 -1.56637 +O 4.23342 -0.35270 -1.92566 +C 2.69163 1.65438 -0.31234 +O 4.02237 2.01711 -0.66783 +H 0.93258 0.20234 1.21834 +H 1.05649 -1.33375 0.35085 +H 0.39153 0.09149 -0.46566 +H 3.28926 -0.23019 0.51065 +H 2.24139 -0.14812 -2.36958 +H 2.69926 -1.62312 -1.50463 +H 4.39900 0.61330 -1.88056 +H 2.45048 2.13151 0.64324 +H 2.01850 2.06344 -1.07276 +H 4.58996 1.80248 0.09576 + +14 +-1364.51 +C 1.01687 0.20757 -0.05072 +C 2.52882 0.02693 -0.09077 +C 3.03176 -0.54904 -1.40979 +O 2.54498 0.19585 -2.52035 +C 3.19600 1.36262 0.13782 +O 3.86040 1.61404 1.13848 +H 0.70028 0.57620 0.93136 +H 0.50672 -0.74312 -0.23600 +H 0.67123 0.93483 -0.79342 +H 2.83538 -0.63970 0.72420 +H 2.71398 -1.59089 -1.52670 +H 4.12603 -0.52789 -1.45098 +H 1.68714 -0.18442 -2.78068 +H 3.03535 2.12816 -0.64240 + +14 +-1375.33 +C 0.98516 -0.20560 0.00482 +C 2.47032 0.10192 -0.05421 +C 2.75692 1.59026 -0.05838 +O 1.87312 2.44997 -0.04483 +C 4.22610 1.99337 -0.10447 +O 4.39293 3.39851 0.00878 +H 0.81953 -1.28738 0.00924 +H 0.46134 0.21714 -0.85896 +H 0.53235 0.21385 0.90936 +H 2.89913 -0.33052 -0.96416 +H 2.97019 -0.34022 0.81387 +H 4.65297 1.66872 -1.05709 +H 4.75807 1.51710 0.72326 +H 3.50340 3.78970 -0.11590 + +12 +-1236.4 +C 0.94553 -0.21259 0.11342 +C 2.41566 0.11228 -0.08167 +C 2.65004 1.59330 -0.25773 +O 1.78911 2.46295 -0.22479 +C 4.07806 2.02535 -0.49109 +O 4.98980 1.21443 -0.52536 +H 0.80605 -1.29118 0.23658 +H 0.35291 0.11298 -0.74844 +H 0.54588 0.28789 1.00211 +H 2.78617 -0.40657 -0.97150 +H 2.98284 -0.22756 0.79080 +H 4.20812 3.11059 -0.62349 + +16 +-1501.14 +C 1.24314 -0.37894 -0.04210 +C 2.74849 -0.31367 0.17819 +C 3.33491 1.03892 -0.22022 +O 2.75987 2.06901 0.59030 +C 4.85742 1.06903 -0.04308 +O 5.34419 2.36127 -0.41476 +H 0.86460 -1.36939 0.23150 +H 0.99267 -0.19869 -1.09265 +H 0.71735 0.36149 0.56936 +H 3.22811 -1.11165 -0.39938 +H 2.94655 -0.50701 1.23926 +H 3.08263 1.27781 -1.25990 +H 3.38550 2.81997 0.55298 +H 5.35594 0.31210 -0.65556 +H 5.12962 0.91522 1.00576 +H 5.25175 2.43909 -1.38082 + +14 +-1369.63 +C 0.91695 -0.54598 0.21835 +C 2.33361 0.01334 0.15307 +C 2.38420 1.50042 -0.19035 +O 1.73988 1.73431 -1.43627 +C 1.77949 2.34285 0.92521 +O 0.84855 3.12291 0.73412 +H 0.94609 -1.61742 0.44434 +H 0.39189 -0.41962 -0.73456 +H 0.33021 -0.05491 1.00178 +H 2.87822 -0.54634 -0.61625 +H 2.83467 -0.16938 1.10974 +H 3.42776 1.81673 -0.29474 +H 1.03165 2.38847 -1.26343 +H 2.24781 2.23707 1.91767 + +14 +-1380.38 +C 0.19123 -0.31815 -0.19731 +C 1.62200 -0.82538 -0.17552 +C 2.61741 0.30149 0.07917 +O 3.95268 -0.22380 0.13262 +C 4.58891 -0.33003 -1.06013 +O 4.14224 -0.03655 -2.15701 +H -0.50164 -1.14500 -0.38177 +H 0.05133 0.42519 -0.98856 +H -0.07621 0.14256 0.75890 +H 1.85089 -1.32096 -1.12628 +H 1.73329 -1.59432 0.59868 +H 2.41958 0.76363 1.05250 +H 2.53605 1.09458 -0.67341 +H 5.59815 -0.73535 -0.89024 + +14 +-1385.01 +C 0.67222 -0.03877 0.22062 +C 2.03771 -0.70157 0.17458 +C 3.06220 0.15763 -0.52579 +O 2.85377 1.26267 -1.00935 +O 4.26280 -0.48816 -0.53771 +C 5.30884 0.24178 -1.18058 +H -0.04784 -0.68384 0.73357 +H 0.29645 0.15879 -0.78907 +H 0.71640 0.91694 0.75389 +H 1.96038 -1.65390 -0.36009 +H 2.38376 -0.89000 1.19611 +H 5.49332 1.18620 -0.65841 +H 5.06157 0.42088 -2.23149 +H 6.21976 -0.36109 -1.13675 + +14 +-1456.42 +C 1.00897 -0.22608 -0.00028 +C 2.49259 -0.04326 -0.00100 +C 3.13902 1.13799 0.00000 +C 2.44421 2.47384 0.00297 +C 4.54502 1.13799 0.00000 +C 5.73518 1.13799 0.00000 +H 0.76642 -1.29277 -0.01159 +H 0.55621 0.22505 -0.88910 +H 0.56053 0.20552 0.90090 +H 3.07285 -0.96442 -0.00203 +H 1.35410 2.39121 0.00008 +H 2.73178 3.05198 -0.88191 +H 2.72754 3.04551 0.89351 +H 6.80011 1.13659 -0.00001 + +18 +-1751.18 +C 1.06576 0.09860 -0.11179 +C 2.55565 0.07334 -0.06565 +C 3.33763 -0.62547 -1.14781 +C 3.43203 0.88155 -1.01118 +C 2.81291 1.72597 -2.09503 +C 4.70260 1.46188 -0.44367 +H 0.68746 0.95235 0.45875 +H 0.66563 -0.81452 0.34066 +H 0.66923 0.16268 -1.12930 +H 2.90065 -0.05476 0.95587 +H 2.79712 -1.03823 -1.99294 +H 4.18755 -1.22814 -0.84717 +H 1.99665 1.21426 -2.61422 +H 3.56307 1.98409 -2.85065 +H 2.41947 2.65628 -1.67231 +H 5.12507 0.83118 0.34689 +H 4.51070 2.45173 -0.01700 +H 5.45929 1.56461 -1.22857 + +16 +-1541.73 +C 1.27774 -1.05352 -0.22387 +C 2.32533 -0.00553 -0.53843 +O 3.60712 -0.53367 -0.20482 +C 4.67567 0.39798 -0.45623 +C 6.03562 -0.22587 -0.59381 +C 5.32922 0.30644 -1.80561 +H 0.27562 -0.69143 -0.47431 +H 1.30208 -1.31697 0.83888 +H 1.47103 -1.97414 -0.78461 +H 2.13791 0.90028 0.04732 +H 2.29787 0.24379 -1.60419 +H 4.63403 1.36872 0.02880 +H 6.11340 -1.30071 -0.47908 +H 6.88623 0.32699 -0.21387 +H 5.69991 1.22099 -2.25151 +H 4.93428 -0.41095 -2.51642 + +14 +-1399.39 +C 1.41201 0.14925 -1.48321 +C 2.60442 0.22872 -0.89024 +O 3.43117 1.30588 -1.07592 +C 4.65860 1.18819 -0.32915 +C 5.80500 0.50382 -1.02324 +C 5.80764 1.99638 -0.86832 +H 0.76949 -0.71046 -1.33180 +H 1.06092 0.94451 -2.13225 +H 2.98735 -0.54643 -0.24075 +H 4.59253 1.11521 0.75297 +H 5.63162 0.09727 -2.01274 +H 6.49048 -0.07372 -0.41559 +H 6.49580 2.43457 -0.15586 +H 5.63286 2.60054 -1.75099 + +14 +-1423.14 +C 0.91565 0.29560 -0.27137 +C 2.37374 0.14860 -0.59368 +O 2.82342 -0.76399 -1.27703 +C 3.28218 1.18329 -0.03431 +C 4.13829 2.00314 -0.97100 +C 3.01220 2.65690 -0.22599 +H 0.45221 0.98594 -0.98003 +H 0.78951 0.66802 0.74871 +H 0.42765 -0.68038 -0.34278 +H 3.75560 0.87994 0.89438 +H 4.02581 1.84438 -2.03832 +H 5.15451 2.22207 -0.66344 +H 3.26515 3.32724 0.58768 +H 2.14782 2.96780 -0.80109 + +16 +-1552.42 +C 1.06751 0.23830 0.07711 +C 2.55991 -0.01026 -0.08165 +O 2.79178 -0.70205 -1.30481 +C 3.33740 1.27228 -0.10076 +C 3.91299 1.83841 1.17301 +C 4.82711 1.25504 0.13196 +H 0.85002 0.75911 1.01442 +H 0.51744 -0.70876 0.06295 +H 0.67812 0.84298 -0.74957 +H 2.90383 -0.66350 0.72830 +H 2.55156 -0.10103 -2.02944 +H 2.96250 1.97476 -0.83684 +H 3.78309 1.28625 2.09726 +H 3.90823 2.91567 1.29768 +H 5.43894 1.93513 -0.44993 +H 5.30368 0.30378 0.34313 + +12 +-1219.91 +C 0.96825 -0.11165 0.07264 +C 2.36490 0.08129 -0.44492 +O 2.83271 -0.61995 -1.33760 +C 3.17843 1.19487 0.10574 +C 2.59501 2.36860 0.85019 +O 3.19782 1.27030 1.54331 +H 0.32729 0.69682 -0.28890 +H 0.96298 -0.13989 1.16516 +H 0.57398 -1.06380 -0.29358 +H 4.12032 1.35704 -0.40608 +H 1.52279 2.48417 0.93074 +H 3.13944 3.30520 0.83140 + +14 +-1349.75 +C 0.94079 0.14206 0.10366 +C 2.42718 -0.01921 -0.16959 +O 2.59096 -0.57285 -1.47247 +C 3.14064 1.29443 -0.11589 +C 3.91799 1.72416 1.09998 +O 4.57095 1.17765 -0.05632 +H 0.76422 0.56629 1.09655 +H 0.43124 -0.82490 0.03687 +H 0.47333 0.79828 -0.63866 +H 2.85198 -0.73046 0.54850 +H 3.55118 -0.57673 -1.64180 +H 2.72827 2.04317 -0.77844 +H 3.88328 1.11172 1.99197 +H 4.03623 2.78479 1.28383 + +12 +-1244.67 +C 2.82860 -1.28668 -0.25333 +C 2.32907 -0.07666 0.02226 +O 2.97957 1.11658 0.15665 +C 4.39829 1.11632 -0.00944 +C 4.90212 2.48688 0.15687 +C 5.31624 3.60692 0.29011 +H 2.16201 -2.14092 -0.32636 +H 3.88283 -1.47477 -0.41348 +H 1.26616 0.08051 0.17721 +H 4.65619 0.75613 -1.01251 +H 4.85995 0.46570 0.74283 +H 5.67676 4.60244 0.40823 + +14 +-1427.01 +C 2.66414 -1.24222 -1.20818 +C 3.22034 -0.63377 0.05235 +O 3.44933 -1.32422 1.04607 +C 3.48419 0.86406 0.03195 +C 4.94440 1.13208 0.23849 +C 5.72900 1.77511 -0.63582 +H 3.36321 -1.08222 -2.03231 +H 1.69754 -0.78728 -1.43748 +H 2.52343 -2.31727 -1.06724 +H 2.89462 1.32419 0.83204 +H 3.12870 1.28304 -0.91602 +H 5.37641 0.77088 1.17151 +H 5.35014 2.15831 -1.57798 +H 6.78133 1.93525 -0.41842 + +12 +-1270.27 +C 1.00355 0.08814 0.17795 +C 2.43983 -0.02289 -0.26823 +O 2.84927 -1.04025 -0.83128 +C 3.33693 1.17973 -0.06127 +C 3.35568 1.63998 1.33413 +C 3.37453 2.02323 2.47230 +H 0.56465 1.00814 -0.21637 +H 0.94799 0.07763 1.26883 +H 0.43394 -0.76081 -0.21113 +H 2.99146 1.97671 -0.72783 +H 4.35197 0.90881 -0.37250 +H 3.39796 2.36385 3.48272 + +16 +-1555.44 +C 0.91101 -0.10683 -0.15567 +C 2.40062 0.09113 0.10255 +O 3.15019 -0.78797 -0.72854 +C 2.86831 1.51342 -0.12188 +C 2.74360 2.09664 -1.50312 +C 3.38612 2.24259 0.88290 +H 0.30459 0.56690 0.45797 +H 0.62419 -1.13895 0.07514 +H 0.65734 0.05195 -1.20952 +H 2.60692 -0.21212 1.13569 +H 2.89014 -0.61905 -1.64810 +H 3.32495 1.51383 -2.22401 +H 3.11158 3.12765 -1.54688 +H 1.69814 2.11156 -1.82515 +H 3.49231 1.83649 1.88473 +H 3.72900 3.26176 0.73146 + +16 +-1617.64 +C 0.82565 0.05815 -0.14653 +C 2.31568 0.01610 -0.24323 +C 3.12872 0.86423 0.40370 +C 4.56704 0.80514 0.29552 +C 5.38156 1.65276 0.94179 +C 6.87181 1.60947 0.84412 +H 0.45087 -0.89327 0.24343 +H 0.39252 0.21781 -1.13882 +H 0.47457 0.85868 0.51178 +H 2.73053 -0.75886 -0.88323 +H 2.70558 1.63732 1.04252 +H 4.99063 0.03169 -0.34346 +H 4.96803 2.42843 1.58210 +H 7.22172 0.80802 0.18606 +H 7.30530 1.45017 1.83620 +H 7.24693 2.56025 0.45324 + +16 +-1554.75 +C 0.89336 -0.17385 0.09454 +C 2.41010 -0.04782 0.04430 +O 2.92057 -0.92931 -0.95526 +C 2.91403 1.38804 -0.19016 +C 2.44530 2.02175 -1.47742 +C 3.26823 2.41044 -2.46086 +H 0.46569 0.48096 0.86054 +H 0.60951 -1.20695 0.32438 +H 0.43429 0.06106 -0.87135 +H 2.81453 -0.39634 1.00142 +H 2.67173 -0.56176 -1.82171 +H 4.01168 1.37593 -0.17014 +H 2.58722 2.02566 0.64047 +H 1.37765 2.18923 -1.59057 +H 4.34412 2.28250 -2.39048 +H 2.87875 2.87701 -3.36065 + +14 +-1397.35 +C 0.92552 0.04992 0.20551 +C 2.43462 0.01540 -0.00690 +O 2.68534 -0.64702 -1.25065 +C 3.02739 1.43282 0.00000 +C 4.47132 1.41974 -0.00560 +C 5.66142 1.40896 -0.01021 +H 0.66913 0.50487 1.16674 +H 0.51225 -0.96463 0.17822 +H 0.42980 0.61273 -0.59336 +H 2.89126 -0.59463 0.78129 +H 2.43524 -0.04456 -1.97157 +H 2.67577 1.97133 0.88810 +H 2.66898 1.98662 -0.87630 +H 6.72702 1.39198 -0.01697 + +16 +-1551.9 +C 1.26387 -0.28831 0.18657 +C 2.75083 -0.46684 -0.05883 +O 3.37846 0.80833 0.07267 +C 4.73201 0.86414 -0.10683 +C 5.59079 -0.12715 -0.38467 +C 7.05989 0.08816 -0.55542 +H 0.73516 -1.24024 0.08614 +H 0.83893 0.42936 -0.52289 +H 1.08461 0.11127 1.19018 +H 2.90635 -0.86051 -1.06997 +H 3.15737 -1.16705 0.68002 +H 5.05451 1.89386 0.01434 +H 5.25023 -1.15086 -0.49964 +H 7.33944 1.14177 -0.45534 +H 7.37347 -0.25446 -1.54627 +H 7.61051 -0.48464 0.19703 + +18 +-1692.38 +C 1.42729 2.65535 -1.40460 +C 2.57056 2.37948 -0.44760 +O 3.69870 1.95957 -1.21070 +C 4.83878 1.62726 -0.41310 +C 5.75381 0.76883 -1.27972 +C 5.56946 2.88815 0.03809 +H 0.53464 2.98047 -0.86285 +H 1.18278 1.75824 -1.98297 +H 1.70628 3.43219 -2.12434 +H 2.28303 1.58941 0.25439 +H 2.80543 3.29004 0.11127 +H 4.52773 1.03648 0.45733 +H 6.05835 1.30736 -2.18387 +H 5.22708 -0.13203 -1.61276 +H 6.65113 0.46441 -0.73256 +H 5.79035 3.53832 -0.81518 +H 6.50666 2.64245 0.54676 +H 4.95626 3.47257 0.73046 + +16 +-1554.92 +C 1.47592 0.43048 -0.77452 +C 2.77372 -0.12815 -0.22045 +O 3.83811 0.72385 -0.64136 +C 5.12120 0.39925 -0.26262 +C 6.13912 1.37736 -0.77387 +C 5.48340 -0.66057 0.47874 +H 0.62626 -0.19223 -0.48046 +H 1.51441 0.48276 -1.86775 +H 1.30905 1.45041 -0.41234 +H 2.92384 -1.14176 -0.60910 +H 2.71932 -0.15117 0.87387 +H 5.93350 2.37714 -0.37716 +H 6.10088 1.42473 -1.86728 +H 7.15992 1.10486 -0.48577 +H 4.77676 -1.38511 0.86339 +H 6.52626 -0.83453 0.72679 + +16 +-1544.23 +C 1.23099 -0.53413 0.00644 +C 2.74608 -0.58180 -0.00525 +O 3.23553 0.73986 -0.21000 +C 4.65936 0.77512 -0.22801 +C 5.06882 2.19562 -0.44663 +C 5.87828 2.89155 0.36235 +H 0.80975 -1.53200 0.16012 +H 0.84986 -0.13128 -0.93829 +H 0.87177 0.12732 0.80235 +H 3.09120 -1.23428 -0.81417 +H 3.11229 -0.96955 0.95113 +H 5.03354 0.15941 -1.05311 +H 5.05337 0.38553 0.71779 +H 4.65829 2.68055 -1.33012 +H 6.30257 2.45484 1.26120 +H 6.12503 3.92561 0.14241 + +14 +-1385.93 +C 0.93325 -0.00676 0.00676 +C 2.44845 -0.04813 0.00313 +O 2.93567 1.29025 0.00780 +C 4.36075 1.33194 0.00384 +C 4.80144 2.73036 0.00976 +C 5.16223 3.87623 0.01468 +H 0.51527 -1.01729 0.00330 +H 0.56016 0.53319 -0.86982 +H 0.56414 0.52554 0.88967 +H 2.80389 -0.56915 -0.89267 +H 2.80798 -0.57681 0.89278 +H 4.73930 0.82439 -0.89045 +H 4.74458 0.81522 0.89058 +H 5.47224 4.89542 0.01915 + +16 +-1492.09 +C 1.05355 -0.02193 0.08507 +C 2.56721 -0.08872 0.04256 +O 3.07657 1.24347 0.01388 +C 4.50943 1.25696 -0.02810 +C 4.96488 2.71194 -0.05299 +O 4.51064 3.37775 1.12449 +H 0.61939 -1.02535 0.10708 +H 0.66662 0.51212 -0.78903 +H 0.71685 0.52850 0.96964 +H 2.89145 -0.62752 -0.85450 +H 2.94239 -0.60907 0.93058 +H 4.86107 0.73475 -0.92392 +H 4.89330 0.75954 0.86944 +H 4.54215 3.23896 -0.91409 +H 6.05545 2.78100 -0.09117 +H 3.56522 3.14042 1.19961 + +12 +-1214.72 +C 3.02790 -1.47513 1.06156 +C 2.45154 -0.58996 0.24055 +O 3.00115 0.49627 -0.37752 +C 4.38452 0.73940 -0.14608 +C 4.74413 1.98231 -0.91958 +O 5.78551 2.10978 -1.56035 +H 2.44163 -2.29315 1.47092 +H 4.07096 -1.43067 1.35115 +H 1.40287 -0.66475 -0.03093 +H 4.99543 -0.09303 -0.50956 +H 4.57105 0.94010 0.91369 +H 4.05165 2.83359 -0.80033 + +14 +-1375.59 +C 1.56149 -0.78966 -0.48949 +C 3.02719 -0.54374 -0.24899 +O 3.84312 -1.46585 -0.27162 +C 3.43252 0.87788 0.08101 +C 4.90380 1.11223 -0.22133 +O 5.72318 0.41908 0.71270 +H 0.99347 -0.53402 0.40840 +H 1.39860 -1.84496 -0.72646 +H 1.22360 -0.18540 -1.33542 +H 3.21635 1.04776 1.14076 +H 2.82772 1.55897 -0.52612 +H 5.13705 2.17796 -0.13422 +H 5.17163 0.78616 -1.23226 +H 5.54376 -0.53483 0.57525 + +18 +-1754.1 +C 0.87075 1.15049 -1.25202 +C 2.35705 0.98872 -1.24250 +C 3.13889 1.33452 -0.20666 +C 4.64383 1.20289 -0.10547 +C 5.31999 0.46932 -1.26661 +C 5.26917 2.58894 0.06804 +H 0.57333 1.80667 -2.07568 +H 0.49352 1.58130 -0.31923 +H 0.39163 0.17739 -1.39673 +H 2.78812 0.56617 -2.14597 +H 2.66200 1.75328 0.67987 +H 4.84906 0.62551 0.80552 +H 5.19675 1.00803 -2.21277 +H 4.91051 -0.53946 -1.38842 +H 6.39510 0.36621 -1.08180 +H 5.09808 3.21775 -0.81328 +H 6.35107 2.51077 0.22176 +H 4.84883 3.10683 0.93767 + +12 +-1245.09 +C 1.02270 -0.27640 0.35984 +C 2.21653 0.05994 -0.48321 +O 2.79651 -0.74662 -1.19839 +C 2.70682 1.49784 -0.41973 +C 3.89746 1.83561 -1.26671 +O 2.12927 2.30402 0.29927 +H 0.16759 0.33050 0.05155 +H 1.25264 -0.10467 1.41444 +H 0.76839 -1.33162 0.22515 +H 3.66570 1.65916 -2.32001 +H 4.75536 1.23312 -0.95808 +H 4.14807 2.89239 -1.13682 + +12 +-1239.64 +C 0.69617 -0.12786 0.15662 +C 2.17403 -0.26994 -0.09588 +O 2.68198 -1.37040 -0.30577 +C 2.97553 1.00339 -0.11908 +C 4.44964 0.77444 -0.26881 +O 5.28819 1.47815 0.28981 +H 0.53262 0.36555 1.11779 +H 0.22975 -1.11657 0.18513 +H 0.24314 0.45536 -0.64907 +H 2.79962 1.54798 0.81371 +H 2.64077 1.60454 -0.96943 +H 4.75722 0.01562 -1.00893 + +16 +-1501.58 +C 1.22997 -0.82785 0.39570 +C 2.58666 -0.22315 0.06089 +O 3.17717 -0.96046 -1.01193 +C 2.47008 1.25459 -0.32774 +C 3.82928 1.88568 -0.62053 +O 4.41563 1.31697 -1.78387 +H 0.76543 -0.31453 1.24252 +H 1.33676 -1.88875 0.64475 +H 0.55168 -0.77237 -0.46236 +H 3.24983 -0.32667 0.92754 +H 2.52163 -1.00629 -1.73292 +H 1.98216 1.81053 0.48032 +H 1.84807 1.33981 -1.22709 +H 4.51908 1.75539 0.21957 +H 3.71214 2.95878 -0.79951 +H 4.41447 0.34634 -1.64595 + +16 +-1504.27 +C 0.98442 -0.13477 -0.06469 +C 2.47885 0.03735 0.15933 +O 3.19122 -0.64838 -0.88273 +C 2.94592 1.50534 0.16172 +C 2.33918 2.34033 1.27719 +O 4.37059 1.52822 0.31534 +H 0.40005 0.27679 0.76327 +H 0.73477 -1.19656 -0.16724 +H 0.66802 0.35311 -0.99356 +H 2.77294 -0.44738 1.09684 +H 2.83691 -0.34381 -1.73689 +H 2.73290 1.96786 -0.80928 +H 2.54968 1.89588 2.25563 +H 1.25713 2.44477 1.16347 +H 2.78155 3.34237 1.28659 +H 4.70211 0.74413 -0.16710 + +14 +-1373.15 +C 0.99445 -0.32659 0.29170 +C 2.36089 0.06953 -0.25132 +O 2.61480 -0.67365 -1.43945 +C 2.45877 1.58191 -0.48585 +C 3.50450 2.05290 -1.46336 +O 1.74284 2.39076 0.10740 +H 0.78684 0.15778 1.24997 +H 0.93184 -1.41227 0.42485 +H 0.20183 -0.04565 -0.41009 +H 3.13782 -0.19657 0.47484 +H 1.83832 -0.58354 -2.01875 +H 4.46498 1.58743 -1.23424 +H 3.61639 3.13916 -1.38838 +H 3.19191 1.79900 -2.48049 + +14 +-1367.87 +C 1.11351 -0.36337 0.56677 +C 2.18524 -0.12995 -0.48949 +O 1.93632 -1.00102 -1.59203 +C 2.15771 1.30758 -0.98995 +C 3.34684 1.55175 -1.87723 +O 4.18381 2.42170 -1.65210 +H 1.26104 0.28556 1.43557 +H 1.12860 -1.40528 0.90513 +H 0.11344 -0.18140 0.15699 +H 3.17170 -0.37818 -0.08190 +H 1.93338 -1.91410 -1.25241 +H 2.19758 2.01583 -0.15515 +H 1.25946 1.50931 -1.58357 +H 3.41593 0.91876 -2.77876 + +14 +-1387.62 +C 2.61951 -0.16859 0.49867 +C 3.93789 -0.89460 0.69045 +O 4.64889 -0.96845 -0.55387 +C 5.43121 0.10490 -0.85165 +C 6.11888 -0.11490 -2.16490 +O 5.56833 1.10345 -0.16097 +H 2.04419 -0.15646 1.42899 +H 2.02209 -0.65493 -0.27982 +H 2.78259 0.86465 0.17552 +H 3.74705 -1.92382 1.01135 +H 4.54658 -0.42232 1.46958 +H 5.37707 -0.29232 -2.94806 +H 6.80565 -0.96137 -2.08572 +H 6.69145 0.77932 -2.42808 + +14 +-1356.26 +C 0.57634 -1.69676 -0.00436 +C 1.70282 -0.70049 0.18499 +O 1.14349 0.61077 0.22869 +C 2.15130 1.60319 0.38301 +C 1.48786 2.95862 0.39824 +O 1.95571 3.95047 -0.15608 +H 0.96062 -2.72030 -0.02810 +H 0.04088 -1.49909 -0.93883 +H -0.15503 -1.61177 0.80604 +H 2.40980 -0.77548 -0.64863 +H 2.22963 -0.90720 1.12310 +H 2.86071 1.56056 -0.44956 +H 2.66938 1.46537 1.33714 +H 0.58878 3.03957 1.03216 + +16 +-1486.3 +C 0.68526 0.01770 -0.55296 +C 2.19040 -0.15079 -0.48466 +O 2.75864 1.08122 -0.04725 +C 4.17188 0.99145 0.09122 +O 4.56606 0.13943 1.16098 +C 4.20106 0.67968 2.42406 +H 0.20340 -0.90861 -0.87762 +H 0.41783 0.81886 -1.24945 +H 0.28536 0.29987 0.42653 +H 2.58186 -0.40757 -1.47524 +H 2.43689 -0.95379 0.21845 +H 4.57017 1.99937 0.25293 +H 4.61477 0.61307 -0.83678 +H 4.53000 -0.01574 3.20090 +H 3.11575 0.79381 2.50198 +H 4.69492 1.64219 2.58778 + +12 +-1242.37 +C 0.17710 -0.92931 -0.43433 +C 1.05039 0.22912 -0.05286 +O 2.14333 0.45499 -0.55480 +O 0.42352 0.96154 0.92432 +C 1.11222 2.08217 1.38811 +C 0.60462 2.86295 2.34370 +H -0.77398 -0.56277 -0.82869 +H 0.01259 -1.57181 0.43432 +H 0.67354 -1.51632 -1.21241 +H 2.07171 2.26644 0.92111 +H -0.36065 2.64883 2.78986 +H 1.14872 3.73247 2.69656 + +16 +-1617. +C 0.86302 0.06835 -0.01719 +C 2.32637 0.05300 -0.32344 +C 3.22327 0.83634 0.29517 +C 4.65562 0.86525 0.04008 +C 5.24515 -0.04528 -1.00339 +C 5.44101 1.70367 0.73706 +H 0.54223 -0.92366 0.31531 +H 0.29749 0.32934 -0.91698 +H 0.60920 0.78932 0.76630 +H 2.63318 -0.64651 -1.09584 +H 2.86298 1.52097 1.06309 +H 4.81497 0.16370 -1.98884 +H 5.06085 -1.09522 -0.75140 +H 6.33021 0.08072 -1.09082 +H 5.04437 2.37172 1.49551 +H 6.51261 1.74672 0.56801 + +16 +-1539.6 +C 2.43808 -0.92181 -0.81049 +O 2.04904 0.33950 -0.28346 +C 3.17295 1.19635 -0.00458 +C 3.53061 2.18303 -1.08304 +C 2.82820 2.65260 0.16118 +C 3.54836 3.48459 1.16491 +H 1.53639 -1.50497 -1.01443 +H 3.05097 -1.46272 -0.08336 +H 2.99163 -0.78978 -1.74492 +H 3.97462 0.80222 0.61323 +H 2.96048 2.15925 -2.00449 +H 4.57749 2.42761 -1.21517 +H 1.78463 2.93452 0.07838 +H 4.60423 3.20664 1.25071 +H 3.08541 3.37048 2.15017 +H 3.49678 4.54135 0.88447 + +14 +-1337.43 +C 2.39426 -0.96711 -0.89404 +O 2.02696 0.31824 -0.41295 +C 3.16850 1.11246 -0.02757 +C 3.61491 2.13710 -1.03013 +C 2.88782 2.57220 0.20582 +O 3.70026 3.21553 1.19987 +H 1.48654 -1.49752 -1.19379 +H 2.89199 -1.53858 -0.10479 +H 3.05211 -0.87472 -1.76362 +H 3.91685 0.65970 0.61613 +H 3.08404 2.19141 -1.97340 +H 4.67636 2.34022 -1.10050 +H 1.85624 2.89458 0.10659 +H 3.62077 4.18298 1.13777 + +16 +-1541.69 +C 2.01034 -0.48991 -1.30607 +O 2.25389 0.08660 -0.03129 +C 3.06805 1.27714 -0.02797 +C 2.37960 2.59015 -0.47903 +C 3.16450 3.30891 0.63318 +C 3.25222 1.95094 1.35392 +H 1.39826 -1.38531 -1.17196 +H 2.95546 -0.77355 -1.77747 +H 1.47085 0.21587 -1.94362 +H 4.02906 1.10118 -0.53019 +H 1.29302 2.59761 -0.33525 +H 2.60632 2.91712 -1.49708 +H 4.13565 3.69757 0.30641 +H 2.62448 4.09594 1.16482 +H 4.20233 1.74909 1.85556 +H 2.43158 1.76430 2.05596 + +16 +-1541.69 +C 2.00639 -0.71673 -1.25030 +O 1.71098 0.35970 -0.36923 +C 2.87013 1.09424 0.07947 +C 3.71515 0.39141 1.09537 +C 3.48025 2.07195 -0.89032 +C 2.63098 2.57422 0.24172 +H 2.60648 -0.37472 -2.09844 +H 1.06263 -1.11689 -1.63056 +H 2.52997 -1.51373 -0.71528 +H 4.49290 1.04673 1.50187 +H 4.21267 -0.47595 0.65128 +H 3.09661 0.04487 1.92908 +H 3.06698 2.13223 -1.89024 +H 4.54788 2.24907 -0.84110 +H 3.12176 3.09485 1.05512 +H 1.64268 2.95392 0.00790 + +14 +-1335.86 +C 2.00636 -0.54378 -1.28053 +O 2.24643 0.04346 -0.00962 +C 3.04270 1.25152 -0.01912 +C 2.35605 2.55662 -0.44329 +O 2.83315 3.24168 0.74188 +C 3.21376 1.96989 1.32627 +H 1.40334 -1.44431 -1.13957 +H 2.95375 -0.82087 -1.75155 +H 1.45905 0.15299 -1.92158 +H 4.00364 1.08635 -0.52194 +H 1.26226 2.53355 -0.47494 +H 2.74451 3.00963 -1.35952 +H 4.23508 1.99117 1.71596 +H 2.51956 1.67267 2.11832 + +16 +-1540.48 +C 1.25303 -0.22017 -0.28409 +O 2.66473 -0.06418 -0.25489 +C 3.03746 1.27210 0.07104 +C 4.52994 1.34786 0.09607 +C 5.30134 1.79887 -1.11789 +C 5.22591 2.68497 0.09523 +H 1.02642 -1.26962 -0.49009 +H 0.81821 0.39380 -1.07846 +H 0.81465 0.04768 0.68216 +H 2.64559 1.52973 1.06156 +H 2.61529 1.96377 -0.66772 +H 4.95976 0.56221 0.70765 +H 4.74992 2.09620 -2.00274 +H 6.24121 1.30160 -1.33027 +H 6.11756 2.78949 0.70307 +H 4.62621 3.58514 0.02943 + +14 +-1335.01 +C 1.64835 -0.54333 -0.40175 +O 3.00915 -0.13975 -0.32824 +C 3.12863 1.22225 0.07968 +C 4.57752 1.56067 0.15831 +C 5.33152 2.05016 -1.04766 +O 4.88409 2.94922 -0.02037 +H 1.61590 -1.58908 -0.71927 +H 1.10788 0.06167 -1.13625 +H 1.17075 -0.46130 0.57948 +H 2.67048 1.35269 1.06635 +H 2.60871 1.86654 -0.63915 +H 5.10808 1.00926 0.92221 +H 4.82250 2.08037 -2.00289 +H 6.39270 1.84382 -1.10518 + +16 +-1550.24 +C 1.20895 -0.09668 -0.60928 +O 2.53672 -0.16214 -0.09757 +C 3.14918 1.06162 -0.08024 +C 4.48120 1.21033 -0.01822 +C 5.43843 0.05319 0.02221 +C 5.11400 2.57176 0.01631 +H 0.80686 -1.11342 -0.64235 +H 1.20244 0.30946 -1.62665 +H 0.56930 0.50410 0.04619 +H 2.47072 1.90597 -0.09664 +H 4.93295 -0.91684 -0.00622 +H 6.03473 0.08853 0.93988 +H 6.11879 0.09625 -0.83467 +H 4.36939 3.37444 -0.01510 +H 5.78095 2.70268 -0.84212 +H 5.69882 2.69590 0.93360 + +14 +-1409.41 +C 3.51855 -1.11996 -0.28651 +O 2.56447 -0.08898 -0.05822 +C 3.03969 1.19033 0.04132 +C 4.30208 1.63489 -0.04768 +C 4.63940 3.03414 0.08062 +C 5.89222 3.49422 -0.00992 +H 2.97996 -2.07035 -0.34503 +H 4.22993 -1.18504 0.54316 +H 4.03961 -0.96809 -1.23741 +H 2.19794 1.85374 0.21476 +H 5.12462 0.94829 -0.22218 +H 3.82898 3.73855 0.25883 +H 6.73950 2.83916 -0.18703 +H 6.09735 4.55550 0.09301 + +12 +-1249.91 +C 1.02840 0.07613 -0.60182 +O 2.36358 -0.06408 -0.12418 +C 3.04720 1.12311 -0.13333 +C 4.37554 1.16827 0.00000 +C 5.07854 2.38590 0.00000 +C 5.67362 3.41661 0.00000 +H 0.56238 -0.91346 -0.60312 +H 1.01978 0.46229 -1.62693 +H 0.44663 0.72900 0.05783 +H 2.43709 2.01164 -0.23844 +H 4.93657 0.24575 0.11158 +H 6.20752 4.33827 0.00066 + +14 +-1460.88 +C 0.94351 -0.03819 0.00985 +C 2.43585 -0.00289 0.01806 +C 3.13902 1.13799 0.00000 +C 4.54502 1.13799 0.00000 +C 5.73518 1.13799 0.00000 +C 7.17918 1.13799 0.00000 +H 0.59562 -1.07475 -0.04576 +H 0.54222 0.49482 -0.85791 +H 0.53866 0.40239 0.92615 +H 2.95212 -0.96015 0.03636 +H 2.63104 2.09791 -0.01771 +H 7.57327 2.15883 -0.01168 +H 7.57321 0.61742 -0.87824 +H 7.57321 0.63766 0.88993 + +14 +-1408.99 +C 2.61320 0.12097 -1.50144 +O 3.75603 0.80667 -1.00435 +C 3.56436 1.76866 -0.03945 +C 2.37973 2.19133 0.43051 +C 4.79874 2.33657 0.48203 +C 6.03468 2.00277 0.08797 +H 2.95465 -0.60909 -2.24010 +H 1.92693 0.81063 -2.00315 +H 2.10630 -0.42278 -0.69896 +H 1.43368 1.80354 0.07431 +H 2.31691 2.95668 1.19741 +H 4.69982 3.09273 1.25791 +H 6.21137 1.25740 -0.68159 +H 6.90435 2.47435 0.53373 + +12 +-1247.46 +C 1.06183 -0.13617 -0.21525 +O 2.48099 -0.06330 -0.19938 +C 3.06150 1.16827 0.00000 +C 2.41366 2.32923 0.18728 +C 4.46750 1.16827 0.00000 +C 5.65766 1.16827 0.00000 +H 0.78151 -1.17952 -0.38433 +H 0.64741 0.46024 -1.03399 +H 0.64220 0.17296 0.74711 +H 1.33504 2.40980 0.20006 +H 2.96398 3.25433 0.33677 +H 6.72232 1.16136 -0.00111 + +16 +-1547.56 +C 1.24066 0.11788 -0.82044 +O 2.22957 0.24027 0.19907 +C 2.96117 1.41470 0.09697 +C 2.18499 2.69903 0.15985 +C 4.29999 1.31599 0.06137 +C 5.29729 2.42423 -0.02244 +H 0.85186 -0.90455 -0.79143 +H 1.67048 0.29188 -1.81314 +H 0.40516 0.80137 -0.63898 +H 1.35258 2.60391 0.86586 +H 1.77832 2.94995 -0.82455 +H 2.79062 3.54136 0.50556 +H 4.72932 0.31540 0.08237 +H 4.84468 3.40225 -0.20075 +H 5.98999 2.23028 -0.84780 +H 5.87744 2.47420 0.90388 + +18 +-1689.69 +C 0.96943 -0.05661 -0.01741 +O 2.37708 0.12479 -0.00690 +C 2.85906 1.47722 -0.01845 +C 2.43210 2.21666 -1.29083 +C 2.41552 2.24348 1.23270 +C 4.38983 1.35620 -0.00721 +H 0.77089 -1.13241 -0.00392 +H 0.52149 0.35281 -0.92599 +H 0.50430 0.37863 0.87025 +H 2.65984 1.62263 -2.18362 +H 2.93617 3.18599 -1.37956 +H 1.35303 2.40725 -1.30364 +H 2.63161 1.66819 2.14033 +H 1.33674 2.43394 1.22725 +H 2.91866 3.21412 1.30734 +H 4.73063 0.80750 0.87890 +H 4.87654 2.33691 -0.01442 +H 4.74204 0.78880 -0.87666 + +16 +-1543.96 +C 3.42024 -0.90405 0.66212 +O 3.06784 0.32684 1.28244 +C 3.12472 1.43936 0.38474 +C 2.28550 2.55771 0.99469 +C 4.55449 1.88437 0.24151 +C 5.20622 1.98580 -0.92498 +H 3.30480 -1.70178 1.40019 +H 4.46188 -0.89147 0.32972 +H 2.75635 -1.11420 -0.18154 +H 2.68536 1.16280 -0.58205 +H 2.64724 2.82876 1.99305 +H 1.24846 2.22687 1.11893 +H 2.29065 3.45305 0.36528 +H 5.07852 2.12555 1.16386 +H 4.72799 1.74862 -1.87015 +H 6.24276 2.30817 -0.95310 + +14 +-1383.97 +C 1.16056 -0.28141 -0.17973 +O 2.44140 0.02782 0.35006 +C 2.89401 1.33855 0.00000 +C 2.35926 2.35256 1.00743 +C 4.33801 1.33855 0.00000 +C 5.52817 1.33855 0.00000 +H 0.90060 -1.29852 0.12608 +H 1.17776 -0.24372 -1.27323 +H 0.39951 0.40006 0.20899 +H 2.53910 1.60010 -1.00483 +H 2.64521 2.08019 2.03043 +H 1.26541 2.38983 0.98689 +H 2.73803 3.35976 0.80189 +H 6.59350 1.32843 0.00437 + +16 +-1544.53 +C 3.28393 -1.17469 0.32757 +O 4.15670 -0.05408 0.35413 +C 3.54044 1.10185 -0.20595 +C 4.54311 2.21055 -0.16564 +C 4.93986 2.91841 -1.23520 +C 5.94818 4.01913 -1.17820 +H 3.80079 -2.02458 0.78069 +H 3.02464 -1.43348 -0.70344 +H 2.37709 -0.96900 0.90410 +H 2.66760 1.38003 0.39529 +H 3.21616 0.89138 -1.23154 +H 4.96365 2.42727 0.81329 +H 4.52664 2.69478 -2.21608 +H 6.30761 4.19994 -0.16038 +H 5.50719 4.94757 -1.55371 +H 6.80910 3.76876 -1.80555 + +18 +-1688.27 +C 1.66629 2.70390 0.68197 +O 3.00032 2.27771 0.92366 +C 3.64208 1.84718 -0.27624 +C 5.07573 1.40709 0.04449 +C 5.74384 0.82055 -1.19721 +C 5.90508 2.56916 0.59547 +H 1.22881 3.02152 1.63243 +H 1.06802 1.88088 0.27969 +H 1.65420 3.55221 -0.00902 +H 3.64678 2.66737 -1.00461 +H 3.07935 1.00640 -0.69925 +H 5.03717 0.63363 0.82213 +H 5.80706 1.56087 -2.00198 +H 5.18038 -0.04029 -1.57201 +H 6.75964 0.48083 -0.96903 +H 5.96632 3.39007 -0.12715 +H 6.92540 2.24276 0.82343 +H 5.47026 2.96304 1.51992 + +16 +-1544.61 +C 1.53458 -0.18788 0.71304 +O 2.95171 -0.10615 0.69673 +C 3.40390 1.02034 -0.04936 +C 4.90914 1.03986 -0.02382 +C 5.59609 -0.15112 -0.62790 +C 5.60438 2.06609 0.49534 +H 1.24648 -1.07006 1.29178 +H 1.14418 -0.29518 -0.30379 +H 1.10418 0.69794 1.19048 +H 2.98812 1.93675 0.38811 +H 3.05519 0.94447 -1.08654 +H 5.28820 -0.27882 -1.67151 +H 5.34521 -1.06381 -0.07688 +H 6.68679 -0.04700 -0.61536 +H 5.10771 2.92598 0.93397 +H 6.69028 2.06733 0.50681 + +14 +-1389.93 +C 1.00114 -0.06274 0.03004 +O 2.42006 -0.00665 0.02891 +C 2.89401 1.33855 0.00000 +C 4.33801 1.33855 0.00000 +C 5.52817 1.33855 0.00000 +C 6.97217 1.33855 0.00000 +H 0.69700 -1.11107 0.05266 +H 0.59813 0.39881 -0.87732 +H 0.59815 0.43737 0.91708 +H 2.51465 1.87452 0.87740 +H 2.51465 1.83634 -0.89961 +H 7.36625 2.35940 -0.01168 +H 7.36622 0.81799 -0.87824 +H 7.36622 0.83822 0.88992 + +16 +-1609.19 +C 0.50681 0.19135 0.00920 +C 1.95270 -0.08853 0.25859 +C 2.94413 0.76470 -0.04242 +C 4.40008 0.48738 0.19962 +C 4.99482 1.49615 1.13861 +C 5.99660 2.32722 0.82116 +H 0.09423 -0.55805 -0.67354 +H 0.34534 1.18062 -0.43118 +H -0.04998 0.14251 0.95058 +H 2.18445 -1.04927 0.71280 +H 2.70951 1.72320 -0.50272 +H 4.92125 0.49592 -0.76534 +H 4.54336 -0.51246 0.62665 +H 4.57700 1.53343 2.14255 +H 6.44945 2.32536 -0.16550 +H 6.38428 3.03224 1.54994 + +16 +-1542.35 +C 3.52141 -0.77628 1.18761 +O 4.49147 0.23732 0.96211 +C 4.03105 1.20690 0.01711 +C 5.11998 2.25700 -0.21316 +C 6.31121 1.68890 -0.93688 +C 6.76908 2.13687 -2.11308 +H 3.93604 -1.49730 1.89710 +H 3.28774 -1.29911 0.25519 +H 2.61204 -0.34552 1.61712 +H 3.13836 1.69728 0.42267 +H 3.76437 0.71313 -0.92514 +H 5.46425 2.64857 0.75127 +H 4.69439 3.09401 -0.77894 +H 6.82357 0.86286 -0.44657 +H 6.29653 2.96214 -2.63480 +H 7.64022 1.68259 -2.57558 + +14 +-1387.01 +C 1.45965 -0.37418 -0.22321 +O 2.85183 -0.08773 -0.19406 +C 3.09723 1.30829 -0.00935 +C 4.60396 1.54554 0.01828 +C 4.92427 2.96921 0.19852 +C 5.19066 4.13006 0.34475 +H 1.33255 -1.44960 -0.37336 +H 0.97670 0.15389 -1.05103 +H 0.99184 -0.09602 0.72607 +H 2.64284 1.63702 0.93342 +H 2.63830 1.87058 -0.83190 +H 5.05012 1.17257 -0.91137 +H 5.05279 0.95206 0.82376 +H 5.43155 5.16080 0.47420 + +16 +-1489.92 +C 2.12288 -0.76873 -0.21374 +O 3.41478 -0.18508 -0.08531 +C 3.33748 1.23528 0.05510 +C 4.74900 1.81431 0.12564 +C 5.54279 1.27171 1.31022 +O 5.84488 -0.10718 1.14594 +H 2.24482 -1.84814 -0.33403 +H 1.60965 -0.37389 -1.09568 +H 1.52914 -0.58040 0.68536 +H 2.78002 1.48230 0.96610 +H 2.81242 1.66109 -0.80789 +H 4.68610 2.90539 0.19603 +H 5.28005 1.55770 -0.79890 +H 4.99099 1.39837 2.24838 +H 6.49246 1.80785 1.40189 +H 5.04821 -0.52445 0.75433 + +14 +-1349.47 +C 3.18999 -0.86601 -1.11686 +O 2.54097 0.02007 -0.21166 +C 3.17319 1.19747 0.07332 +C 4.35746 1.64916 -0.36466 +C 4.92946 2.97041 0.02656 +O 6.16394 2.74513 0.68761 +H 2.55962 -1.75346 -1.22928 +H 4.15984 -1.18765 -0.72505 +H 3.30039 -0.40292 -2.10325 +H 2.54968 1.76771 0.75517 +H 4.96731 1.06474 -1.04654 +H 4.27170 3.53630 0.69389 +H 5.11978 3.57702 -0.86377 +H 5.97488 2.16390 1.44432 + +12 +-1224.99 +C 3.30933 -1.15042 -0.18954 +O 2.55428 0.03519 0.04159 +C 3.24301 1.21738 0.07886 +C 4.55621 1.42750 -0.07288 +C 5.08079 2.80313 0.00664 +O 6.27631 3.03482 -0.12680 +H 2.61593 -1.99644 -0.19049 +H 4.03915 -1.31085 0.61065 +H 3.80257 -1.11508 -1.16636 +H 2.53128 2.01732 0.26062 +H 5.28563 0.65087 -0.25418 +H 4.34444 3.60321 0.19084 + +14 +-1350.25 +C 1.96602 0.15681 -0.87390 +O 3.28311 0.57119 -0.52829 +C 3.45315 1.85802 -0.05687 +C 2.48490 2.77911 0.08685 +C 4.88985 2.16588 0.28866 +O 5.70996 1.93947 -0.85292 +H 2.01786 -0.88438 -1.20589 +H 1.57243 0.75539 -1.70131 +H 1.30047 0.20009 -0.00538 +H 1.44694 2.59522 -0.15937 +H 2.71746 3.77415 0.45634 +H 5.23158 1.50690 1.09393 +H 5.03256 3.20158 0.61111 +H 5.33503 1.15185 -1.28849 + +12 +-1218.35 +C 1.51072 -0.07370 -0.28896 +O 2.90103 0.13862 -0.07792 +C 3.35291 1.43811 -0.08937 +C 2.62134 2.54783 -0.28373 +C 4.82207 1.61296 0.14181 +O 5.39585 2.69587 0.16505 +H 1.32471 -1.15158 -0.24921 +H 1.20442 0.28398 -1.27780 +H 0.91719 0.39934 0.50047 +H 1.55365 2.53107 -0.45934 +H 3.08594 3.53160 -0.27217 +H 5.37013 0.66736 0.29493 + +16 +-1490.97 +C 3.11821 0.58415 2.71150 +O 3.95644 1.46649 1.97563 +C 3.41315 1.83440 0.69464 +C 2.28707 2.85002 0.84375 +C 4.56927 2.43353 -0.11669 +O 5.60679 1.46298 -0.25706 +H 3.64895 0.29196 3.62163 +H 2.90225 -0.31805 2.13192 +H 2.18895 1.07966 3.00382 +H 3.05814 0.92920 0.18635 +H 2.60429 3.69828 1.46000 +H 1.41859 2.40539 1.33924 +H 1.95982 3.22436 -0.13121 +H 5.00103 3.30278 0.39041 +H 4.24254 2.73209 -1.11717 +H 5.75308 1.11870 0.64604 + +14 +-1356.29 +C 3.16622 -0.91068 0.66498 +O 2.98738 0.34762 1.30750 +C 3.19164 1.44634 0.42273 +C 2.65344 2.69633 1.10307 +C 4.66892 1.65290 0.13020 +O 5.14869 1.61849 -0.99950 +H 2.93448 -1.69776 1.38761 +H 4.20307 -1.03518 0.33966 +H 2.48696 -1.00987 -0.18690 +H 2.65202 1.28571 -0.51801 +H 3.14942 2.86606 2.06589 +H 1.58384 2.58809 1.31263 +H 2.80209 3.58489 0.48117 +H 5.30839 1.83018 1.01245 + +16 +-1491.2 +C 1.05913 -0.04055 0.20189 +O 2.47951 0.01937 0.16875 +C 2.94319 1.36295 -0.02175 +C 4.47579 1.35933 -0.05895 +C 5.09241 0.85922 1.24047 +O 4.91546 0.50841 -1.12128 +H 0.76211 -1.08047 0.36293 +H 0.63986 0.29948 -0.75009 +H 0.66863 0.56603 1.02471 +H 2.58004 2.00162 0.79094 +H 2.55456 1.73088 -0.97826 +H 4.84010 2.37114 -0.27089 +H 4.82029 -0.18303 1.43789 +H 4.77781 1.47240 2.09000 +H 6.18503 0.88746 1.17600 +H 4.39606 -0.31367 -1.02247 + +14 +-1452.68 +C 0.80361 0.02465 0.11115 +C 2.29324 0.01675 0.22690 +C 3.08548 1.00282 -0.22454 +C 4.58226 1.00628 -0.11002 +C 5.18498 1.05087 -1.44908 +C 5.68333 1.08704 -2.54158 +H 0.47049 -0.84259 -0.46705 +H 0.43111 0.92773 -0.38255 +H 0.35252 -0.03109 1.10653 +H 2.73303 -0.85606 0.70482 +H 2.63956 1.87415 -0.70087 +H 4.94009 0.12210 0.42972 +H 4.89135 1.88348 0.46926 +H 6.12219 1.11727 -3.51204 + +14 +-1360.43 +C 3.43197 -0.99091 1.39343 +O 3.30356 -0.52453 0.05588 +C 3.48492 0.87944 -0.04499 +C 4.93224 1.33031 0.11403 +C 5.94003 0.71607 -0.81975 +O 5.25704 2.18125 0.94317 +H 3.22257 -2.06468 1.40311 +H 2.71187 -0.49060 2.04989 +H 4.45056 -0.83476 1.76203 +H 2.85386 1.40125 0.68448 +H 3.15368 1.19228 -1.04118 +H 5.94380 -0.36980 -0.70150 +H 6.93842 1.09576 -0.58324 +H 5.69397 0.98326 -1.85074 + +14 +-1355.73 +C 2.52602 -0.91840 0.62063 +O 3.87745 -0.47341 0.63650 +C 4.02159 0.79766 0.00042 +C 5.48776 1.18680 0.02141 +C 5.89207 1.54168 1.42459 +O 6.42496 2.60897 1.71806 +H 2.47853 -1.89027 1.11885 +H 2.17375 -1.03517 -0.40866 +H 1.88570 -0.21550 1.16198 +H 3.40892 1.54124 0.52345 +H 3.68047 0.71821 -1.03793 +H 5.66108 2.05468 -0.62265 +H 6.12443 0.35999 -0.30911 +H 5.72780 0.76293 2.18908 + +16 +-1477.44 +C 1.04936 -0.16133 -0.01923 +O 2.46733 -0.05680 -0.00715 +C 2.89071 1.30679 -0.00747 +C 4.41372 1.36469 0.00657 +O 4.83560 2.72810 0.02707 +C 6.25315 2.83272 0.03788 +H 0.78234 -1.22028 -0.00692 +H 0.64111 0.29229 -0.92842 +H 0.62185 0.31826 0.86606 +H 2.49090 1.82399 0.87404 +H 2.50694 1.81933 -0.89783 +H 4.81219 0.86083 -0.88212 +H 4.79714 0.83930 0.88903 +H 6.52012 3.89268 0.06768 +H 6.67625 2.39129 -0.86999 +H 6.66802 2.34303 0.92421 + +14 +-1337.53 +C 3.45648 -0.25069 -1.92094 +O 2.75389 -0.03364 -0.70219 +C 3.31115 0.84615 0.18789 +C 4.44574 1.55198 0.07407 +O 5.00388 2.43044 0.96490 +C 4.31124 2.63270 2.19192 +H 2.88992 -0.97675 -2.51149 +H 4.44948 -0.67110 -1.73105 +H 3.52835 0.67495 -2.50128 +H 2.66345 0.89601 1.05546 +H 5.09224 1.50388 -0.79441 +H 4.87746 3.35911 2.78239 +H 4.25326 1.70198 2.76576 +H 3.31277 3.04583 2.01549 + +16 +-1486.13 +C 2.20402 4.08987 2.18016 +O 2.28969 2.71226 2.51180 +C 3.22903 1.97326 1.73145 +C 2.82161 1.89225 0.26455 +O 4.55474 2.49453 1.81042 +C 5.11553 2.32446 3.10596 +H 1.50350 4.56081 2.87650 +H 1.81406 4.23193 1.16823 +H 3.17344 4.58562 2.28797 +H 3.22724 0.94929 2.12492 +H 2.92948 2.86014 -0.23588 +H 1.78106 1.57159 0.16187 +H 3.47007 1.19238 -0.27310 +H 6.13482 2.71842 3.09020 +H 5.15827 1.26379 3.37155 +H 4.54277 2.87830 3.85462 + +12 +-1240.04 +C 2.70392 -1.65747 -0.94017 +O 3.93922 -1.04542 -0.56849 +C 3.88363 0.30915 -0.52315 +O 2.91237 1.00730 -0.76050 +C 5.22005 0.80657 -0.13352 +C 5.45525 2.11924 -0.01148 +H 2.84098 -2.74200 -0.91121 +H 2.42737 -1.37000 -1.95945 +H 1.91197 -1.39035 -0.23310 +H 5.99534 0.07197 0.04691 +H 4.67666 2.85589 -0.19296 +H 6.43648 2.48363 0.27371 + +10 +-1076.21 +C 1.47590 -0.40113 0.92732 +O 2.83534 -0.24084 0.52533 +C 3.23022 1.05583 0.44519 +O 2.54547 2.04009 0.67887 +C 4.60774 1.18026 0.03676 +C 5.75559 1.28605 -0.30350 +H 1.25636 -1.47187 0.96149 +H 0.80274 0.06667 0.20190 +H 1.31890 0.01590 1.92714 +H 6.77258 1.38341 -0.60487 + +14 +-1342.35 +C 3.37607 -1.95516 -0.44006 +O 2.51500 -0.82675 -0.49205 +C 3.13169 0.33485 0.06798 +O 4.26921 0.74196 -0.68949 +C 4.96480 1.82968 -0.24715 +C 4.73721 2.60372 0.82141 +H 2.82075 -2.82675 -0.79662 +H 3.70345 -2.14862 0.58611 +H 4.24309 -1.81033 -1.09170 +H 3.40580 0.12455 1.10950 +H 2.37759 1.12994 0.04890 +H 5.79715 2.01489 -0.91811 +H 3.91421 2.44833 1.50722 +H 5.39783 3.43988 1.03033 + +10 +-1076.78 +O 1.40794 -0.25003 -0.07419 +C 0.47797 -1.27278 -0.07722 +C -0.83867 -1.03899 -0.08310 +O -1.36030 0.24129 -0.08656 +C -0.42987 1.26431 -0.08351 +C 0.88647 1.03066 -0.07763 +H 0.94340 -2.24614 -0.07429 +H -1.61054 -1.79311 -0.08568 +H -0.89575 2.23781 -0.08643 +H 1.65905 1.78405 -0.07504 + +14 +-1402.93 +O 0.91465 0.04816 -0.32893 +C 2.29780 -0.01606 0.04602 +C 3.15866 -0.87048 -0.83450 +C 3.26626 0.62963 -0.91225 +C 4.45799 1.29030 -0.37393 +C 5.69697 1.19420 -0.87587 +H 0.51274 0.88279 -0.03245 +H 2.53077 -0.01476 1.10626 +H 2.68341 -1.38712 -1.65999 +H 3.95621 -1.43283 -0.36422 +H 2.84735 1.10800 -1.79302 +H 4.31046 1.92444 0.49764 +H 5.90387 0.58379 -1.74908 +H 6.52624 1.72475 -0.42018 + +16 +-1614.48 +C 1.06407 -0.12397 0.41401 +C 2.48370 -0.01707 -0.08940 +C 3.08252 -1.12323 -0.56869 +C 3.14849 1.29590 -0.05615 +C 4.44979 1.46883 -0.80389 +C 2.63547 2.35640 0.59556 +H 0.41100 0.58259 -0.11111 +H 1.01540 0.07630 1.49020 +H 0.64316 -1.12370 0.25417 +H 2.56676 -2.07880 -0.58745 +H 4.09811 -1.13219 -0.94771 +H 4.33276 1.19143 -1.85743 +H 5.24024 0.85488 -0.35792 +H 4.80144 2.50710 -0.78630 +H 1.70811 2.31689 1.15550 +H 3.14436 3.31580 0.59771 + +12 +-1250.37 +O 1.03549 -0.04923 -0.10564 +C 2.46346 0.00434 0.03519 +C 3.23491 -0.70683 -1.03539 +C 3.20110 0.79830 -1.01295 +C 4.38594 1.50901 -0.63155 +C 5.37980 2.10620 -0.31507 +H 0.60645 0.62837 0.44539 +H 2.87072 -0.03186 1.04112 +H 2.67485 -1.21378 -1.81242 +H 4.14659 -1.21566 -0.74565 +H 2.59779 1.27747 -1.77848 +H 6.26159 2.63418 -0.03712 + +12 +-1216.97 +O 1.04068 -0.05512 -0.09733 +C 2.46823 -0.02370 0.03328 +C 3.21781 -0.69175 -1.08176 +C 3.20217 0.81242 -0.98191 +C 4.43527 1.53154 -0.59997 +O 5.23517 1.90485 -1.44904 +H 0.60905 0.58138 0.49890 +H 2.88459 -0.12705 1.03050 +H 2.64453 -1.15059 -1.87941 +H 4.13350 -1.21803 -0.83891 +H 2.60384 1.33546 -1.72073 +H 4.59171 1.72361 0.47378 + +14 +-1356.07 +O 0.93553 0.02083 0.00151 +C 2.37417 0.03054 0.00145 +C 3.05215 1.05847 0.93120 +C 4.11983 -0.01209 1.23972 +C 3.07417 -1.07786 0.84773 +O 3.55000 -2.23204 0.12689 +H 0.69585 -0.83136 -0.40487 +H 2.75010 0.07785 -1.02876 +H 2.44620 1.34492 1.79845 +H 3.42666 1.96286 0.44498 +H 4.99202 0.02793 0.57849 +H 4.46156 -0.04291 2.27750 +H 2.46197 -1.40258 1.69946 +H 4.16580 -1.89016 -0.54376 + +12 +-1228.4 +O 0.90831 0.03169 0.10785 +C 2.34142 0.06287 -0.04287 +C 3.09885 1.08664 0.84373 +C 4.08602 -0.00360 1.32448 +C 3.11024 -1.03847 0.73383 +O 2.97847 -2.23993 0.83689 +H 0.65820 -0.88018 -0.13238 +H 2.62526 0.09308 -1.10074 +H 2.48912 1.51090 1.65027 +H 3.56364 1.91131 0.29478 +H 5.05707 0.00172 0.82159 +H 4.21905 -0.06855 2.40608 + +16 +-1571.14 +O 1.01839 0.03396 -0.01756 +C 2.43252 0.01086 0.01000 +C 2.97597 1.12960 0.88334 +C 4.38449 0.65542 1.19302 +C 4.23462 -0.84763 1.40970 +C 2.96610 -1.26152 0.66257 +H 0.72396 -0.74579 -0.51845 +H 2.81060 0.10762 -1.01435 +H 2.38319 1.23580 1.79970 +H 2.96170 2.09627 0.37077 +H 5.04158 0.84381 0.33646 +H 4.81310 1.15985 2.06440 +H 5.11550 -1.39110 1.05300 +H 4.12259 -1.06872 2.47748 +H 3.17894 -2.02619 -0.09242 +H 2.23637 -1.69557 1.35543 + +14 +-1446.66 +O 1.27877 -0.04660 0.72841 +C 2.39181 -0.01120 0.22071 +C 3.18747 1.25358 0.02746 +C 4.29793 0.78198 -0.90268 +C 4.52446 -0.67339 -0.51653 +C 3.12499 -1.22780 -0.28239 +H 3.58493 1.57506 0.99439 +H 2.58198 2.04032 -0.42710 +H 3.96562 0.84354 -1.94631 +H 5.20444 1.38571 -0.80088 +H 5.06368 -1.22978 -1.28879 +H 5.10983 -0.72665 0.40970 +H 2.66448 -1.56006 -1.21701 +H 3.12362 -2.02873 0.46011 + +10 +-1157.14 +O 0.92916 -0.00014 0.00700 +C 2.14424 0.00021 0.00186 +C 3.00318 1.19367 -0.00155 +C 4.25294 0.71840 -0.00692 +C 4.25241 -0.71764 -0.00718 +C 3.00442 -1.19250 -0.00200 +H 2.64742 2.20673 0.00015 +H 5.15164 1.31789 -0.01060 +H 5.15127 -1.31734 -0.01109 +H 2.64835 -2.20574 -0.00068 + +12 +-1303.54 +O 1.21476 -0.00117 0.55328 +C 2.37981 -0.00140 0.16603 +C 3.16710 -1.26428 -0.10292 +C 4.46635 -0.66937 -0.53670 +C 4.46884 0.66762 -0.52914 +C 3.17108 1.26166 -0.08850 +H 2.70182 -1.84167 -0.90402 +H 3.27813 -1.84775 0.81299 +H 5.31554 -1.27546 -0.82619 +H 5.31998 1.27405 -0.81195 +H 3.28468 1.83458 0.83392 +H 2.70833 1.85002 -0.88318 + +12 +-1309.11 +O 1.14517 0.02594 -0.46883 +C 2.32128 0.00345 -0.14343 +C 3.14944 -1.23411 0.04092 +C 4.48876 -0.67330 0.50465 +C 4.32137 0.81238 0.45999 +C 3.10262 1.22286 0.10285 +H 3.24442 -1.76248 -0.91159 +H 2.70160 -1.88493 0.79608 +H 5.30173 -0.99785 -0.15323 +H 4.72218 -1.00283 1.52308 +H 5.12818 1.49037 0.70771 +H 2.71689 2.22144 -0.00103 + +12 +-1284.37 +O 0.96384 -0.04639 0.14532 +C 2.37402 -0.01297 0.16587 +C 2.90021 1.15983 -0.60714 +C 3.63943 0.72439 -1.64213 +C 3.64007 -0.71758 -1.65100 +C 2.90641 -1.16653 -0.62191 +H 0.65328 0.86860 0.22512 +H 2.73639 -0.01788 1.19757 +H 2.72667 2.19397 -0.35624 +H 4.14957 1.33731 -2.36962 +H 4.14153 -1.32200 -2.39119 +H 2.71242 -2.20074 -0.38637 + +16 +-1609.19 +C 0.69793 -0.22730 0.46253 +C 2.10915 -0.50527 0.02060 +C 2.49550 -1.73742 -0.35094 +C 3.07509 0.65719 0.05649 +C 2.69532 1.74405 -0.90893 +C 2.43352 3.00984 -0.55366 +H 0.69313 0.22464 1.45978 +H 0.09686 -1.14183 0.51179 +H 0.20184 0.45595 -0.23364 +H 1.80170 -2.57250 -0.35991 +H 3.51696 -1.94594 -0.65556 +H 4.08877 0.32295 -0.19685 +H 3.12822 1.04249 1.08239 +H 2.64058 1.46780 -1.95988 +H 2.47928 3.33263 0.48105 +H 2.16515 3.75151 -1.29997 + +14 +-1430.36 +O 1.02380 -0.02704 0.04265 +C 2.45408 -0.00729 -0.00539 +C 2.94935 -1.22941 -0.79053 +C 3.24299 -0.66636 -2.14644 +C 3.24363 0.67047 -2.14216 +C 2.95167 1.22122 -0.78251 +H 0.73241 0.81198 0.43697 +H 2.81414 -0.01502 1.02839 +H 2.19517 -2.01998 -0.84625 +H 3.87215 -1.63254 -0.36060 +H 3.44726 -1.28002 -3.01263 +H 3.45036 1.28761 -3.00533 +H 3.87513 1.61884 -0.34876 +H 2.20018 2.01461 -0.83270 + +14 +-1429.92 +O 1.01985 0.05502 -0.05526 +C 2.43363 -0.00152 -0.03919 +C 2.94095 -1.27913 0.63279 +C 3.26121 -0.89561 2.08009 +C 3.40152 0.58864 2.01519 +C 2.93411 1.07414 0.86014 +H 0.70784 -0.71772 -0.55340 +H 2.81433 0.10062 -1.06008 +H 3.86595 -1.60960 0.14128 +H 2.22404 -2.10525 0.58806 +H 4.18263 -1.37756 2.42122 +H 2.44603 -1.16989 2.75759 +H 3.77769 1.19259 2.82894 +H 2.88082 2.12364 0.60942 + +10 +-1108.37 +O 1.01649 -0.13613 -0.00306 +C 2.32150 0.06310 0.00190 +C 3.13090 1.17386 0.00321 +C 4.46121 0.68391 0.00949 +C 4.36406 -0.68887 0.01155 +O 3.06052 -1.07255 0.00693 +H 0.60323 0.74137 -0.00634 +H 2.81267 2.20542 0.00005 +H 5.37736 1.25728 0.01219 +H 5.08579 -1.49376 0.01592 + +12 +-1259.83 +O 1.19393 -0.10492 0.37306 +C 2.35664 -0.02745 0.01293 +C 3.19809 1.21232 0.05037 +C 4.34146 0.84058 -0.85968 +C 4.43566 -0.65051 -0.66994 +O 3.09514 -1.08311 -0.44098 +H 3.53461 1.38497 1.07666 +H 2.64717 2.07637 -0.32783 +H 4.07124 1.06598 -1.89863 +H 5.27293 1.36482 -0.63072 +H 4.83941 -1.15080 -1.55473 +H 5.04334 -0.92138 0.19997 + +10 +-1115.25 +O 1.21121 0.09325 0.35367 +C 2.38602 0.03789 0.01177 +C 3.19314 -1.24029 -0.06285 +C 4.48784 -0.69575 -0.51779 +C 4.36184 0.61524 -0.64978 +O 3.12421 1.14395 -0.35050 +H 2.76101 -1.92156 -0.79866 +H 3.27296 -1.69893 0.92485 +H 5.38098 -1.27095 -0.70872 +H 5.09798 1.33806 -0.96188 + +10 +-1103.89 +O 0.92062 0.01071 -0.00545 +C 2.26132 -0.02171 -0.00012 +C 3.09183 1.07022 0.00367 +O 4.38919 0.65691 0.00867 +C 4.36856 -0.70382 0.00800 +C 3.07289 -1.16981 0.00263 +H 0.60165 0.92939 -0.00632 +H 2.94491 2.14047 0.00354 +H 5.33680 -1.18449 0.01166 +H 2.75922 -2.20294 0.00094 + +14 +-1365.5 +O 1.00469 0.02810 -0.03491 +C 2.41900 0.01659 -0.00561 +C 2.96435 1.12666 0.85734 +C 4.35150 0.61607 1.17770 +O 4.27415 -0.81865 1.21567 +C 3.00211 -1.20941 0.67783 +H 0.71382 -0.73884 -0.55791 +H 2.80309 0.11041 -1.02804 +H 2.36764 1.22909 1.77199 +H 2.96969 2.10151 0.36177 +H 5.06554 0.88873 0.39312 +H 4.72639 0.98936 2.13489 +H 3.13977 -2.04164 -0.01904 +H 2.36772 -1.56106 1.49910 + +12 +-1237.65 +O 1.15994 -0.01176 0.46534 +C 2.33904 0.02389 0.14029 +C 3.14092 1.27605 0.03948 +C 4.29119 0.74938 -0.78739 +O 4.48703 -0.60889 -0.37467 +C 3.18058 -1.18173 -0.17614 +H 3.46306 1.56540 1.04350 +H 2.60290 2.08585 -0.45571 +H 4.05621 0.75609 -1.85822 +H 5.21148 1.31845 -0.62935 +H 2.84625 -1.65816 -1.10000 +H 3.21749 -1.87840 0.66231 + +12 +-1229.3 +O 0.90688 -0.02179 0.13981 +C 2.34277 0.00850 0.04552 +C 3.04725 1.09092 0.91105 +C 4.05741 -0.00771 1.29244 +O 5.18430 -0.00515 1.73684 +C 3.09662 -1.11247 0.81366 +H 0.62455 -0.75490 -0.43538 +H 2.64774 0.06681 -1.00791 +H 2.46806 1.45999 1.76194 +H 3.47540 1.92640 0.35370 +H 3.56023 -1.87607 0.18600 +H 2.53578 -1.57999 1.62783 + +14 +-1353.39 +O 0.90554 -0.00319 0.11352 +C 2.33864 0.00550 0.01360 +C 3.06732 1.05462 0.87861 +C 4.11665 -0.01991 1.22471 +O 5.34655 0.01058 0.47400 +C 3.08435 -1.08580 0.80909 +H 0.61929 -0.78596 -0.38790 +H 2.64896 0.04525 -1.03774 +H 2.49267 1.40685 1.74358 +H 3.44475 1.92367 0.33090 +H 4.35562 -0.05420 2.29336 +H 5.09603 0.11936 -0.45856 +H 3.47494 -1.91114 0.20596 +H 2.51507 -1.50260 1.64864 + +14 +-1452.75 +C 1.02380 0.06948 0.18130 +C 2.50204 -0.16366 0.02826 +C 3.00945 -1.40502 -0.06548 +C 3.37483 1.06690 -0.05569 +C 3.46678 1.73243 1.25218 +C 3.54658 2.28030 2.31833 +H 0.80683 0.57813 1.12578 +H 0.45808 -0.86840 0.17369 +H 0.64992 0.68739 -0.64162 +H 2.37437 -2.28448 -0.01583 +H 4.07527 -1.57618 -0.18450 +H 2.96589 1.75459 -0.80517 +H 4.38307 0.80361 -0.39814 +H 3.61645 2.76237 3.26592 + +12 +-1227.18 +O 1.02609 0.06942 -0.12607 +C 2.44272 0.01913 -0.06046 +C 2.97103 -1.23107 0.65719 +O 3.43705 -0.84593 1.97409 +C 3.42116 0.53094 1.93684 +C 2.89531 1.08628 0.85101 +H 0.72038 -0.75798 -0.53240 +H 2.85060 0.11234 -1.07117 +H 3.83133 -1.65047 0.12311 +H 2.21032 -2.00971 0.76974 +H 3.80768 1.01418 2.81796 +H 2.77179 2.14345 0.67888 + +10 +-1120.22 +O 1.14141 -0.05365 -0.28286 +C 2.32200 -0.01929 0.00899 +O 3.09800 -1.08915 0.33332 +C 4.42309 -0.64005 0.61111 +C 4.35934 0.82017 0.41803 +C 3.13366 1.19570 0.06516 +H 5.11979 -1.11533 -0.08516 +H 4.68764 -0.90631 1.63834 +H 5.19923 1.48644 0.54783 +H 2.75325 2.17782 -0.14933 + +14 +-1346.49 +O 2.98730 -0.95485 -0.63157 +C 2.35983 0.08894 0.09643 +C 3.27489 1.26439 0.11246 +C 3.31407 2.22200 -1.05112 +C 2.71674 2.65460 0.25817 +O 3.49721 3.56761 1.04164 +H 2.37566 -1.70992 -0.62299 +H 2.17283 -0.25757 1.11744 +H 1.40141 0.31995 -0.37964 +H 4.21105 1.02991 0.60514 +H 2.64103 2.04830 -1.88324 +H 4.27628 2.62224 -1.34591 +H 1.63807 2.77303 0.29596 +H 4.45257 3.44900 0.90389 + +16 +-1549.15 +O 2.24401 -0.36269 -1.38719 +C 2.38455 0.04283 -0.03217 +C 3.15207 1.34870 0.00410 +C 2.41552 2.61510 -0.51097 +C 3.12613 3.39573 0.61336 +C 3.22448 2.06083 1.38043 +H 1.75615 -1.20385 -1.38364 +H 2.92765 -0.73797 0.50883 +H 1.38713 0.14685 0.40604 +H 4.14870 1.23800 -0.44916 +H 1.32543 2.58366 -0.40116 +H 2.66147 2.92510 -1.52990 +H 4.09794 3.80776 0.31859 +H 2.53658 4.17937 1.09509 +H 4.14739 1.90776 1.94601 +H 2.36828 1.87032 2.03807 + +14 +-1416.89 +O 1.01123 -0.05684 0.65584 +C 2.04865 0.04290 0.00151 +C 3.04962 1.22021 0.02965 +C 2.48409 2.65344 -0.15284 +C 3.54824 3.13202 0.85283 +C 3.56465 1.69728 1.41328 +H 2.32800 -0.77179 -0.68806 +H 3.88329 1.02847 -0.66261 +H 1.45419 2.78245 0.19985 +H 2.56882 3.07137 -1.15949 +H 4.49261 3.43316 0.38512 +H 3.22940 3.91166 1.54882 +H 4.54756 1.32046 1.70840 +H 2.86067 1.53789 2.23835 + +14 +-1347.5 +O 1.95909 -0.34576 -1.26455 +C 2.37895 0.11459 0.01685 +C 3.19553 1.38593 -0.15291 +C 2.44662 2.64493 -0.60862 +C 3.04174 3.28444 0.64080 +O 3.49046 1.99894 1.13657 +H 1.46906 -1.17322 -1.11741 +H 2.98277 -0.66848 0.48545 +H 1.48990 0.28935 0.63118 +H 4.12875 1.20899 -0.70280 +H 1.35526 2.57265 -0.60051 +H 2.78468 3.07095 -1.55620 +H 3.88633 3.95847 0.46917 +H 2.32039 3.75162 1.31629 + +12 +-1213.03 +O 1.09737 -0.24194 -0.51449 +C 2.07108 0.11624 0.15187 +C 3.00601 1.30957 -0.16140 +C 2.42226 2.72464 -0.07256 +C 3.62030 3.02111 0.82123 +O 3.95537 1.61505 0.90565 +H 2.33402 -0.44183 1.06596 +H 3.55688 1.13548 -1.09530 +H 1.45414 2.79710 0.43128 +H 2.39335 3.27787 -1.01436 +H 4.42726 3.59298 0.35380 +H 3.38025 3.44259 1.80074 + +14 +-1346.23 +O 2.13860 -0.39636 -1.32947 +C 2.32351 0.04702 0.00883 +C 3.11429 1.33614 -0.01676 +C 2.34970 2.58143 -0.47284 +O 2.45581 3.18516 0.83756 +C 3.22146 2.06214 1.32607 +H 1.63554 -1.22852 -1.28946 +H 2.86925 -0.72880 0.55508 +H 1.34006 0.17721 0.47292 +H 4.08615 1.22192 -0.51244 +H 1.30405 2.43337 -0.75833 +H 2.85528 3.18544 -1.23190 +H 4.23341 2.36362 1.61212 +H 2.72785 1.58392 2.17730 + +12 +-1211.2 +O 0.99187 -0.05955 0.66528 +C 2.03023 0.03067 0.01112 +C 3.02169 1.19952 0.02563 +C 2.47164 2.61943 -0.13638 +O 3.30369 3.09150 0.95548 +C 3.51198 1.71835 1.37968 +H 2.30903 -0.79459 -0.66568 +H 3.85707 1.00824 -0.66161 +H 1.40923 2.76078 0.08667 +H 2.72087 3.11091 -1.08090 +H 4.56290 1.51602 1.60367 +H 2.89351 1.47564 2.24969 + +14 +-1352.41 +O 2.87944 -1.06298 -0.01544 +C 2.11255 0.13094 0.13869 +C 3.06177 1.28624 0.26360 +O 4.18807 1.03111 1.12075 +C 3.34483 2.17973 -0.91408 +C 2.55440 2.70016 0.25564 +H 2.23904 -1.79023 -0.09800 +H 1.51146 0.03820 1.04840 +H 1.44580 0.23694 -0.72283 +H 4.46908 0.10419 0.98644 +H 2.82059 1.99501 -1.84299 +H 4.35865 2.54037 -1.04132 +H 3.03586 3.41124 0.91792 +H 1.49382 2.87103 0.11652 + +16 +-1605.94 +C 0.89633 0.05454 0.00246 +C 2.42203 0.05039 -0.10894 +C 2.85299 -0.69518 -1.34863 +C 3.63543 -1.78354 -1.34207 +C 2.94688 1.46563 -0.14173 +C 3.79983 1.97570 0.75764 +H 0.57270 0.57869 0.90845 +H 0.50666 -0.96815 0.05350 +H 0.42666 0.54878 -0.85565 +H 2.81605 -0.46270 0.77923 +H 2.49771 -0.31471 -2.30446 +H 4.02097 -2.20328 -0.41866 +H 3.91129 -2.27364 -2.27033 +H 2.60209 2.10349 -0.95280 +H 4.17893 1.38359 1.58483 +H 4.14200 3.00296 0.67742 + +18 +-1750.54 +C 0.97146 -0.01161 0.01192 +C 2.48640 0.01396 0.02593 +C 3.15019 1.05720 0.96229 +C 4.24187 0.00565 1.24743 +C 3.19552 -1.07924 0.88387 +C 3.71350 -2.29430 0.14155 +H 0.60718 -0.87296 -0.55596 +H 0.57616 0.89378 -0.45828 +H 0.55840 -0.07480 1.02448 +H 2.88252 0.07522 -0.99729 +H 2.55551 1.32018 1.84515 +H 3.49360 1.97587 0.47991 +H 5.09457 0.06419 0.56080 +H 4.61533 -0.02093 2.27439 +H 2.60321 -1.38371 1.75910 +H 4.31498 -2.01085 -0.72850 +H 2.88245 -2.91370 -0.20918 +H 4.33761 -2.90858 0.79834 + +16 +-1549.18 +O 1.98853 -1.20208 -0.77890 +C 2.06078 0.20827 -0.60272 +C 2.99253 0.53622 0.56134 +C 4.43481 0.29375 0.21198 +C 5.33209 1.43399 -0.19482 +C 5.51761 0.77275 1.14271 +H 1.38874 -1.36510 -1.52771 +H 1.05119 0.57074 -0.38529 +H 2.41102 0.66257 -1.53470 +H 2.73673 -0.08903 1.42533 +H 2.84688 1.58386 0.85255 +H 4.58658 -0.67574 -0.25234 +H 4.93157 2.44092 -0.20692 +H 6.07641 1.24476 -0.96042 +H 6.38248 0.13334 1.27975 +H 5.23201 1.32640 2.03041 + +14 +-1418.48 +O 2.49771 1.67187 1.48588 +C 2.19269 1.52558 0.30644 +C 3.17391 1.37691 -0.83271 +C 4.61021 1.33747 -0.40537 +C 5.34413 0.02607 -0.28819 +C 5.67889 0.97565 -1.40477 +H 1.13069 1.51528 0.00553 +H 3.01907 2.22892 -1.50313 +H 2.90130 0.46760 -1.37994 +H 4.84944 2.12048 0.30801 +H 4.82559 -0.89191 -0.54019 +H 6.05780 -0.08084 0.52171 +H 6.62230 1.50831 -1.35094 +H 5.38360 0.70078 -2.41087 + +14 +-1345.95 +O 2.74086 0.20228 -1.73727 +C 2.23717 -0.05710 -0.43030 +C 2.96056 0.81999 0.58453 +C 4.37937 0.37972 0.77414 +C 5.04572 0.45200 2.12335 +O 4.53663 -0.78355 1.59904 +H 2.31944 -0.44134 -2.33275 +H 2.36868 -1.12053 -0.20584 +H 1.16787 0.17578 -0.43168 +H 2.42210 0.78420 1.53806 +H 2.96613 1.86119 0.24320 +H 4.98622 0.46353 -0.11709 +H 4.51262 0.89803 2.95295 +H 6.12157 0.57168 2.15882 + +12 +-1213.94 +O 2.20711 -1.10809 0.07563 +C 1.95190 0.07738 -0.12092 +C 2.94641 1.20137 0.01044 +C 4.30845 0.74325 0.41412 +C 5.43260 0.62147 -0.58101 +O 5.31878 1.75377 0.29322 +H 0.93315 0.38793 -0.41241 +H 2.55752 1.89527 0.76309 +H 2.97324 1.72814 -0.95006 +H 4.31954 0.12496 1.30250 +H 5.22871 0.77798 -1.63254 +H 6.22214 -0.09091 -0.37592 + +8 +-959.62 +O 0.97133 -0.00030 0.00000 +C 2.19461 -0.00025 0.00000 +C 2.92351 -1.24843 0.00000 +C 3.52738 -2.28752 0.00000 +C 2.92344 1.24798 0.00000 +C 3.52712 2.28715 0.00000 +H 4.05622 -3.21248 0.00000 +H 4.05557 3.21237 0.00000 + +10 +-1126.87 +O 0.99078 -0.11718 -0.07191 +C 2.21384 -0.06531 -0.03736 +C 2.92662 1.22478 -0.03829 +C 4.26363 1.25054 0.00000 +C 4.96663 2.46817 0.00000 +C 5.56171 3.49888 0.00000 +H 2.83839 -0.97354 -0.00409 +H 2.31286 2.11706 -0.07098 +H 4.84779 0.33544 0.03222 +H 6.09285 4.42256 -0.00006 + +8 +-955.38 +O 0.92708 -0.08412 0.00000 +C 2.14945 -0.07099 0.00000 +C 2.87634 1.17070 0.00000 +C 3.48554 2.20460 0.00000 +C 4.26367 3.52418 0.00000 +C 4.87184 4.55860 0.00000 +H 2.76369 -0.98503 0.00000 +H 5.40916 5.47891 0.00000 + +12 +-1265.45 +O 2.72183 -1.16579 -0.42498 +C 2.20219 -0.09172 -0.14084 +C 2.96164 1.17991 0.13079 +C 4.46594 0.98157 0.01011 +C 5.18359 2.23720 0.27867 +C 5.77386 3.26069 0.49719 +H 1.10470 -0.00391 -0.06769 +H 2.69373 1.51860 1.13802 +H 2.61079 1.93534 -0.58142 +H 4.71923 0.62260 -0.99466 +H 4.80183 0.21002 0.71325 +H 6.30267 4.16572 0.69002 + +14 +-1407.59 +O 1.08538 -0.07419 0.14501 +C 2.47646 0.08737 -0.09181 +C 2.85846 -0.49401 -1.42447 +C 2.03623 -1.06663 -2.31579 +C 2.77762 1.55585 -0.03450 +C 3.62666 2.13183 0.82841 +H 0.88908 0.41335 0.96219 +H 3.01168 -0.45871 0.69346 +H 3.91798 -0.44276 -1.66705 +H 0.96966 -1.15155 -2.12658 +H 2.41431 -1.46216 -3.25239 +H 2.25415 2.18055 -0.75608 +H 4.17487 1.55360 1.56541 +H 3.79356 3.20471 0.80699 + +12 +-1247.8 +O 1.02089 -0.01024 0.26474 +C 2.42000 0.00000 0.00000 +C 2.61393 -0.73233 -1.29747 +C 3.28270 -0.34430 -2.39387 +C 2.90202 1.36117 0.00000 +C 3.29930 2.48307 0.00000 +H 0.87295 0.62680 0.98275 +H 2.90491 -0.57406 0.79712 +H 2.13209 -1.70854 -1.32588 +H 3.78915 0.61330 -2.45857 +H 3.32910 -0.98852 -3.26679 +H 3.65360 3.48813 -0.00758 + +14 +-1449.49 +C 1.01034 -0.03408 0.24274 +C 2.52000 0.00000 0.00000 +C 2.85348 -0.76387 -1.26429 +C 3.35608 -0.29349 -2.41518 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +H 0.75412 0.45784 1.18844 +H 0.64081 -1.06465 0.29399 +H 0.46117 0.48055 -0.55521 +H 3.00378 -0.53403 0.82843 +H 2.65961 -1.83490 -1.20804 +H 3.58175 0.75786 -2.56539 +H 3.55265 -0.96302 -3.24735 +H 3.75612 3.48707 -0.00153 + +10 +-1086.92 +O 0.99529 0.00242 0.00353 +C 2.42000 0.00000 0.00000 +C 2.88065 -0.78046 -1.15705 +C 3.25632 -1.41929 -2.10319 +C 2.90202 1.36117 0.00000 +C 3.29930 2.48307 0.00000 +H 0.72573 0.63943 0.68446 +H 2.73917 -0.50632 0.91791 +H 3.58188 -1.98237 -2.94681 +H 3.65653 3.48719 -0.01070 + +14 +-1412.82 +O 1.80923 -0.60859 -1.12641 +C 2.71146 -0.35557 -0.06231 +C 2.86247 1.12206 0.06240 +C 4.03994 1.76458 0.02253 +C 4.15185 3.19802 0.14409 +C 5.32330 3.84338 0.10570 +H 1.75913 -1.57341 -1.22701 +H 3.66194 -0.85349 -0.27841 +H 2.29250 -0.76982 0.85966 +H 1.93757 1.67946 0.18874 +H 4.95998 1.19978 -0.11181 +H 3.23556 3.77170 0.26886 +H 6.26723 3.32285 -0.02034 +H 5.35870 4.92438 0.19835 + +12 +-1253.96 +O 1.67658 -0.21399 1.43921 +C 2.35170 -0.02836 0.20641 +C 2.91275 1.35149 0.19806 +C 4.20674 1.63646 0.00000 +C 4.67607 2.96181 0.00000 +C 5.07335 4.08371 0.00000 +H 1.32557 -1.12057 1.43448 +H 1.63153 -0.14712 -0.61028 +H 3.12847 -0.79477 0.11042 +H 2.19908 2.15358 0.36918 +H 4.93018 0.84337 -0.16366 +H 5.42605 5.08861 0.00307 + +14 +-1411.31 +O 0.82382 -0.02915 -0.00625 +C 2.24783 0.02932 -0.00021 +C 2.75620 1.45592 0.01502 +C 1.93377 2.52138 0.00657 +C 4.19660 1.68855 0.03966 +C 5.15814 0.75608 0.06374 +H 0.58682 -0.97070 0.00730 +H 2.60420 -0.48942 -0.89663 +H 2.59589 -0.50652 0.88887 +H 0.85479 2.39688 -0.01196 +H 2.29976 3.54291 0.01807 +H 4.51584 2.73098 0.03903 +H 4.95609 -0.30877 0.06837 +H 6.20233 1.05484 0.08131 + +12 +-1251.81 +O 2.63726 -0.55657 1.35105 +C 2.42671 -0.02789 0.04949 +C 2.91470 1.39699 0.00000 +C 2.06394 2.43348 -0.08389 +C 4.29716 1.65322 0.00000 +C 5.46739 1.87011 0.00000 +H 2.39285 -1.49514 1.31426 +H 1.35818 -0.09750 -0.17935 +H 2.96899 -0.64271 -0.67691 +H 0.98913 2.28477 -0.09180 +H 2.41967 3.45864 -0.12918 +H 6.51439 2.06389 0.00778 + +12 +-1254.73 +O 1.00007 -0.00516 -0.00868 +C 2.42000 0.00000 0.00000 +C 2.90202 1.36117 0.00000 +C 3.29930 2.48307 0.00000 +C 3.76863 3.80842 0.00000 +C 2.92791 4.84813 -0.00005 +H 0.72484 -0.93605 -0.00824 +H 2.77142 -0.54052 -0.88423 +H 2.76054 -0.53666 0.89082 +H 4.84127 3.97615 0.00002 +H 1.85065 4.70895 -0.00011 +H 3.30400 5.86546 -0.00007 + +10 +-1087.96 +O 1.00002 -0.00136 -0.01114 +C 2.42000 0.00000 0.00000 +C 2.90202 1.36117 0.00000 +C 3.29930 2.48307 0.00000 +C 3.81271 3.92622 0.00001 +C 4.21458 5.05634 0.00002 +H 0.72132 -0.93140 -0.00198 +H 2.77216 -0.54191 -0.88303 +H 2.75793 -0.53590 0.89226 +H 4.56901 6.06034 -0.00002 + +16 +-1551.16 +O 0.55692 0.12324 -0.45306 +C 1.92025 -0.28294 -0.40342 +C 2.78658 0.94404 -0.15332 +C 4.28397 0.64036 -0.18182 +C 4.71776 -0.28572 0.91810 +C 5.30525 -1.47190 0.71304 +H 0.02686 -0.68043 -0.59155 +H 2.17461 -0.75512 -1.35816 +H 2.02746 -1.01930 0.39933 +H 2.50598 1.39937 0.80443 +H 2.56099 1.70125 -0.91451 +H 4.83663 1.58146 -0.06996 +H 4.55649 0.23416 -1.16437 +H 4.54687 0.04919 1.93964 +H 5.50717 -1.84559 -0.28602 +H 5.60378 -2.09486 1.55066 + +14 +-1395.73 +O 0.85387 0.04699 -0.06807 +C 2.25871 -0.15055 -0.17285 +C 2.95748 1.18522 0.04675 +C 4.47853 1.06982 0.03105 +C 4.99855 0.72858 -1.30120 +C 5.42604 0.45220 -2.38973 +H 0.43156 -0.80778 -0.26026 +H 2.47518 -0.55717 -1.16530 +H 2.56138 -0.87959 0.58555 +H 2.63857 1.59539 1.01353 +H 2.61473 1.90517 -0.70773 +H 4.80621 0.32285 0.76268 +H 4.90861 2.02886 0.34435 +H 5.80535 0.21162 -3.35611 + +16 +-1498.24 +O 2.34427 -0.98505 0.96432 +C 2.15639 -0.05324 -0.09348 +C 2.94598 1.22238 0.17603 +C 4.46748 1.09057 0.00752 +C 5.17305 0.31366 1.11388 +O 4.96832 -1.08272 0.97558 +H 1.71718 -1.71500 0.80517 +H 1.08888 0.18163 -0.14870 +H 2.46188 -0.51883 -1.03525 +H 2.72751 1.58989 1.18612 +H 2.60016 1.98751 -0.53052 +H 4.88376 2.10574 -0.00592 +H 4.68450 0.63631 -0.96668 +H 4.84120 0.62927 2.10809 +H 6.25126 0.48766 1.05020 +H 4.01042 -1.22891 1.13428 + +18 +-1755.17 +C 0.94355 -0.14255 -0.00114 +C 2.44653 -0.01062 -0.00347 +C 3.14971 -1.34874 -0.00854 +C 3.13047 1.15968 -0.00111 +C 2.50379 2.53354 0.00217 +C 4.64170 1.23455 -0.00241 +H 0.40561 0.80530 0.01161 +H 0.62063 -0.70543 0.88158 +H 0.61633 -0.68620 -0.89425 +H 2.43464 -2.17894 -0.00376 +H 3.77644 -1.46199 0.88213 +H 3.76423 -1.46086 -0.90783 +H 1.41374 2.53420 -0.01021 +H 2.83370 3.09611 -0.87810 +H 2.81584 3.08357 0.89670 +H 5.13302 0.25892 -0.00158 +H 4.99082 1.77378 0.88483 +H 4.98936 1.77157 -0.89158 + +10 +-1095.1 +O 1.25505 -0.45714 -0.34532 +C 2.41295 -0.22017 -0.02719 +C 2.97988 1.13164 -0.18320 +C 4.24724 1.36065 0.17275 +C 4.81349 2.71304 0.01628 +O 5.97130 2.94988 0.33449 +H 3.08314 -0.99255 0.38557 +H 2.31508 1.88400 -0.59013 +H 4.91252 0.60820 0.57985 +H 4.14436 3.48594 -0.39725 + +8 +-927.78 +O 0.94660 0.04163 0.00000 +C 2.16802 0.01185 0.00000 +C 2.93878 1.22907 0.00000 +C 3.57475 2.24773 0.00000 +C 4.32994 3.47466 0.00000 +O 3.76690 4.55898 0.00000 +H 2.74991 -0.92313 0.00000 +H 5.42547 3.36239 0.00000 + +12 +-1233.64 +O 2.55345 -1.16884 -0.29008 +C 2.11839 -0.02495 -0.21675 +C 2.97736 1.18795 0.03959 +C 4.46214 0.86470 0.01119 +C 4.87751 0.17303 1.28351 +O 5.48696 0.74389 2.18309 +H 1.03584 0.17498 -0.31023 +H 2.67577 1.61826 0.99987 +H 2.74740 1.91083 -0.75013 +H 5.03986 1.79307 -0.06794 +H 4.73737 0.22839 -0.83567 +H 4.57145 -0.88248 1.38626 + +12 +-1222.74 +O 1.40553 -0.24175 0.14620 +C 2.69601 0.31424 -0.04586 +C 3.15601 -0.06737 -1.41764 +C 4.37880 -0.53149 -1.71235 +C 2.67930 1.83599 0.06422 +O 1.68169 2.46933 0.40647 +H 0.87005 0.45744 0.57181 +H 3.35868 -0.07315 0.73431 +H 2.42264 0.02635 -2.21686 +H 5.14443 -0.66176 -0.95365 +H 4.63495 -0.80479 -2.73220 +H 3.64287 2.34222 -0.11823 + +14 +-1353.04 +O 2.58951 -0.85704 1.25149 +C 2.66008 -0.23489 -0.02026 +C 3.02085 1.19439 0.20296 +C 4.08851 1.80197 -0.33986 +C 4.45628 3.22806 -0.09900 +O 5.73768 3.25812 0.50714 +H 2.39859 -1.79623 1.09209 +H 1.68141 -0.30621 -0.50389 +H 3.40145 -0.75952 -0.63131 +H 2.35892 1.74903 0.86435 +H 4.75513 1.24631 -0.99563 +H 3.74614 3.74215 0.55651 +H 4.50674 3.77162 -1.04674 +H 5.68382 2.68833 1.29429 + +12 +-1225.26 +O 2.39346 -0.66411 1.39645 +C 2.58769 -0.14182 0.09412 +C 3.05577 1.26435 0.24899 +C 4.19889 1.73086 -0.27215 +C 4.60036 3.13486 -0.06020 +O 5.62838 3.58168 -0.55377 +H 2.13241 -1.59448 1.29086 +H 1.63496 -0.16576 -0.44299 +H 3.31444 -0.76609 -0.43512 +H 2.40941 1.91311 0.83481 +H 4.87866 1.12126 -0.85506 +H 3.92635 3.75186 0.55666 + +14 +-1352.82 +O 0.78970 -0.00176 -0.04625 +C 2.20967 0.04195 -0.08741 +C 2.72038 1.45470 0.04229 +C 1.92938 2.53205 0.20537 +C 4.21372 1.59255 -0.04648 +O 4.81033 0.90869 1.04347 +H 0.54130 -0.93856 -0.10671 +H 2.53481 -0.38906 -1.04000 +H 2.59067 -0.57591 0.73244 +H 0.84851 2.43259 0.25971 +H 2.33276 3.53618 0.28411 +H 4.54003 2.63770 -0.01521 +H 4.58631 1.15680 -0.98007 +H 4.42290 1.28921 1.85100 + +12 +-1226.07 +O 0.98523 -0.00156 -0.05725 +C 2.40330 0.08833 0.05896 +C 2.85675 1.51584 0.02960 +C 2.07946 2.60485 -0.08781 +C 4.32207 1.72112 0.14382 +O 5.10853 0.78651 0.25477 +H 0.76888 -0.94924 -0.03090 +H 2.84539 -0.46940 -0.77343 +H 2.69448 -0.38490 1.00276 +H 1.00077 2.50306 -0.17425 +H 2.47617 3.61362 -0.10215 +H 4.66921 2.76766 0.12345 + +12 +-1195.4 +O 1.00328 -0.00107 -0.07983 +C 2.42000 0.00000 0.00000 +C 2.90202 1.36117 0.00000 +C 3.29930 2.48307 0.00000 +C 3.78132 3.84424 0.00000 +O 2.72742 4.74955 -0.30945 +H 0.72083 -0.92936 -0.01522 +H 2.81357 -0.55685 -0.85534 +H 2.71512 -0.52008 0.91635 +H 4.57659 3.98320 -0.73895 +H 4.18467 4.12135 0.97825 +H 2.28863 4.39518 -1.10188 + +10 +-1062.97 +O 1.00148 0.00051 -0.01233 +C 2.42000 0.00000 0.00000 +C 2.90202 1.36117 0.00000 +C 3.29930 2.48307 0.00000 +C 3.80505 3.83192 -0.00004 +O 3.05021 4.79326 0.00302 +H 0.71878 -0.92837 -0.01001 +H 2.77289 -0.54164 -0.88292 +H 2.75752 -0.53609 0.89228 +H 4.90155 3.92799 -0.00282 + +16 +-1616.56 +C 0.98478 0.07230 -0.10528 +C 2.46958 -0.16107 0.01386 +C 2.88045 -1.58784 -0.23504 +C 3.29151 0.86105 0.31811 +C 4.72733 0.80677 0.46804 +C 5.46383 1.88122 0.77436 +H 0.70922 1.11591 0.07847 +H 0.44451 -0.54577 0.61984 +H 0.63947 -0.18940 -1.11131 +H 2.38277 -2.25076 0.48105 +H 3.95393 -1.76085 -0.14445 +H 2.58574 -1.89109 -1.24549 +H 2.85028 1.84619 0.47250 +H 5.23691 -0.14130 0.32766 +H 5.02424 2.86136 0.92917 +H 6.54163 1.79783 0.87787 + +14 +-1366.75 +O 2.70311 -0.78795 -1.17810 +C 2.26856 -0.09567 -0.01540 +C 2.90727 1.28850 0.02701 +C 4.43380 1.25335 0.00645 +C 5.04051 0.67999 1.26316 +O 4.41014 0.39700 2.27698 +H 2.26640 -1.65753 -1.16427 +H 2.52817 -0.69091 0.86410 +H 1.17890 -0.00058 -0.05786 +H 2.54982 1.82651 0.91297 +H 2.57621 1.85262 -0.85401 +H 4.82177 2.27267 -0.09773 +H 4.80366 0.67083 -0.84334 +H 6.13692 0.55690 1.23538 + +8 +-927.43 +O 2.56903 -0.99499 0.51838 +C 2.09879 0.03067 0.05290 +C 2.95063 1.24094 -0.24148 +O 2.39885 2.23018 -0.70823 +C 4.37517 1.25731 0.01055 +C 5.55879 1.27528 0.21836 +H 1.03294 0.16301 -0.18928 +H 6.60839 1.28953 0.40324 + +10 +-1058.82 +O 1.03175 -0.01885 0.32108 +C 2.42000 0.00000 0.00000 +C 2.61155 -0.72261 -1.32770 +O 3.13103 -0.25420 -2.33724 +C 2.90202 1.36117 0.00000 +C 3.29930 2.48307 0.00000 +H 0.61107 0.66695 -0.22884 +H 2.94114 -0.59111 0.75999 +H 2.25092 -1.76633 -1.32992 +H 3.65958 3.48628 -0.00747 + +12 +-1230.43 +O 0.97456 -0.39194 0.02499 +C 2.31559 -0.47871 0.48523 +C 3.09844 0.79907 0.20302 +O 2.55358 1.78508 -0.29290 +C 4.54326 0.79240 0.56677 +C 5.33574 1.82325 0.25046 +H 0.82591 0.54876 -0.20495 +H 2.79587 -1.31859 -0.02380 +H 2.29672 -0.65710 1.56367 +H 4.92686 -0.07676 1.08801 +H 4.95479 2.69381 -0.27859 +H 6.38898 1.81905 0.51156 + +10 +-1068.2 +O 1.43972 -0.83796 -0.54006 +C 2.34298 -0.12469 0.29467 +C 2.05165 1.36693 0.33191 +O 1.31119 1.92621 -0.47073 +C 2.72908 2.13409 1.35425 +C 3.28703 2.77394 2.20381 +H 1.14365 -0.21133 -1.23023 +H 3.35675 -0.27598 -0.08777 +H 2.27018 -0.54054 1.30363 +H 3.77417 3.35198 2.95558 + +14 +-1353.07 +O 2.75832 -0.74314 1.18595 +C 2.38411 -0.06767 -0.02108 +C 2.95403 1.36120 -0.01668 +O 2.59583 1.99829 1.20957 +C 4.45299 1.38423 -0.11244 +C 5.14585 1.97401 -1.09602 +H 2.40457 -1.64744 1.11919 +H 1.29014 -0.03001 -0.03961 +H 2.74178 -0.64166 -0.88144 +H 2.50569 1.93386 -0.83644 +H 2.72954 1.31090 1.89183 +H 4.99599 0.88442 0.68672 +H 4.65257 2.49687 -1.90930 +H 6.23135 1.95711 -1.09482 + +12 +-1192.89 +O 0.95674 -0.00962 -0.17615 +C 2.37199 -0.00436 0.01313 +C 2.92739 1.43282 0.00000 +O 2.46704 2.15797 1.14332 +C 4.37139 1.43282 0.00000 +C 5.56155 1.43282 0.00000 +H 0.66180 -0.93437 -0.12346 +H 2.81824 -0.60209 -0.78928 +H 2.57864 -0.49140 0.97286 +H 2.53925 1.96142 -0.87702 +H 2.72894 1.65149 1.92864 +H 6.62739 1.44535 -0.00069 + +14 +-1348.73 +O 0.31863 0.08324 0.37108 +C 1.63605 -0.37090 0.08461 +C 2.58419 0.81299 -0.06718 +O 3.89223 0.31512 -0.35313 +C 4.88692 1.23458 -0.52200 +C 4.82213 2.56890 -0.45875 +H -0.23926 -0.70915 0.45808 +H 1.61623 -0.96492 -0.83572 +H 1.97120 -1.02702 0.89536 +H 2.58785 1.39531 0.86226 +H 2.23085 1.45800 -0.88114 +H 5.81781 0.71819 -0.73158 +H 3.90708 3.10996 -0.25171 +H 5.71742 3.16257 -0.61938 + +12 +-1230.4 +O 2.26433 3.00106 -0.70112 +C 2.44720 2.25000 -1.64602 +O 3.44435 1.33730 -1.77803 +C 4.39475 1.25848 -0.69852 +C 5.61099 0.41882 -0.97608 +C 5.72450 1.91523 -0.94311 +H 1.80753 2.20950 -2.54089 +H 4.01441 1.24742 0.31963 +H 5.68273 -0.07615 -1.93730 +H 6.03671 -0.14182 -0.15242 +H 6.22078 2.37303 -0.09556 +H 5.87321 2.43687 -1.88094 + +12 +-1243.51 +O 1.09828 0.38798 -0.67608 +C 2.23851 0.08114 -0.01671 +O 2.41898 -0.98893 0.53884 +C 3.28358 1.13939 -0.00411 +C 3.53519 2.05123 -1.18253 +C 2.95303 2.61120 0.08479 +H 1.10569 1.27826 -1.06593 +H 4.17022 0.82344 0.54272 +H 2.90781 1.97528 -2.06224 +H 4.56804 2.29154 -1.41577 +H 3.59296 3.22964 0.70683 +H 1.91726 2.92804 0.09415 + +14 +-1458.99 +C 0.90459 0.05216 -0.01023 +C 2.40770 0.00759 -0.00581 +C 3.01754 -1.36951 -0.00902 +C 3.13902 1.13799 0.00000 +C 4.54502 1.13799 0.00000 +C 5.73518 1.13799 0.00000 +H 0.52003 1.07712 -0.00888 +H 0.50903 -0.45363 0.87628 +H 0.51445 -0.44943 -0.90155 +H 2.24558 -2.14506 0.02704 +H 3.66144 -1.51329 0.86430 +H 3.60149 -1.53247 -0.92005 +H 2.64646 2.10649 0.00232 +H 6.80013 1.13617 -0.00000 + +10 +-1074.69 +O 3.17871 -0.91714 -1.34248 +C 2.51838 0.08041 -1.10437 +O 2.92281 1.18110 -0.43349 +C 4.28909 1.16827 0.00000 +C 4.77111 2.52944 0.00000 +C 5.16839 3.65134 0.00000 +H 1.46960 0.21487 -1.41171 +H 4.91817 0.55650 -0.65652 +H 4.32121 0.74359 1.00858 +H 5.52109 4.65705 -0.00153 + +12 +-1245.3 +O 2.52323 -0.90875 -1.31224 +C 2.19595 -0.17591 -0.22122 +O 1.19526 -0.40557 0.44191 +C 3.15189 0.97097 0.05810 +C 4.57378 0.49619 0.16698 +C 5.56967 0.89384 -0.63567 +H 3.35575 -0.61414 -1.73060 +H 2.86166 1.43723 1.00613 +H 3.02386 1.71995 -0.73111 +H 4.79043 -0.20839 0.97001 +H 5.41725 1.61099 -1.43710 +H 6.58023 0.52015 -0.48947 + +10 +-1088.49 +O 2.62126 -0.80060 1.13857 +C 2.20556 -0.03677 0.10187 +O 1.17412 -0.29468 -0.50580 +C 3.03944 1.19494 -0.18079 +C 4.47926 1.03042 0.08645 +C 5.65524 0.90828 0.29891 +H 3.44584 -0.48953 1.55938 +H 2.63524 2.01357 0.42389 +H 2.90366 1.45324 -1.23709 +H 6.70316 0.80766 0.47424 + +11 +-1127.5 +C 0.39556 1.52734 0.50547 +C 0.87442 0.34865 -0.28986 +O 0.92249 -0.94085 0.36661 +N -0.43023 -1.37610 0.54700 +C -1.23978 -0.44458 0.16148 +C -0.56557 0.74670 -0.35121 +H 0.68964 2.51440 0.17077 +H 0.33721 1.42058 1.58262 +H 1.50239 0.51316 -1.15497 +H -2.33543 -0.51645 0.19727 +H -0.93396 1.18242 -1.26887 + +15 +-1432.23 +C 0.71220 1.19647 -0.23428 +C -0.74248 1.17757 0.26095 +O -1.42938 0.00198 -0.18599 +C -0.74363 -1.18070 0.24624 +C 0.71103 -1.19578 -0.24862 +N 1.46203 -0.00250 0.18737 +H 0.72934 1.25229 -1.32916 +H 1.22172 2.08884 0.14485 +H -1.28003 2.04572 -0.13356 +H -0.78819 1.22511 1.35485 +H -0.78957 -1.24112 1.34046 +H -1.28253 -2.04319 -0.15790 +H 1.21858 -2.09239 0.11894 +H 0.72747 -1.23737 -1.34423 +H 1.51134 -0.00870 1.20657 + +13 +-1273.48 +C 0.42650 1.44650 0.20216 +C 1.33820 0.28524 -0.12880 +O 0.90086 -0.83456 0.64079 +N -0.33473 -1.34317 0.18985 +C -1.22631 -0.43775 -0.06721 +C -1.02530 1.04990 0.01182 +H 0.67507 2.32438 -0.40178 +H 0.57343 1.72750 1.25174 +H 2.37090 0.51287 0.15833 +H 1.33069 0.03444 -1.19666 +H -2.22936 -0.78064 -0.37510 +H -1.40632 1.47150 -0.92508 +H -1.65372 1.44629 0.81531 + +13 +-1262.72 +C 0.06525 0.90943 -0.12118 +N -0.72685 -0.29967 0.02585 +C 0.73513 -0.44032 -0.00648 +C 1.45000 -0.90050 1.25254 +C 1.16260 -2.21676 1.93177 +O 2.29778 -2.05086 1.07821 +H 0.04290 1.39601 -1.08798 +H 0.08450 1.57163 0.73524 +H -1.12719 -0.59326 -0.86718 +H 1.13381 -0.85054 -0.93272 +H 1.84228 -0.10976 1.88571 +H 0.33417 -2.81014 1.56590 +H 1.33850 -2.29042 2.99698 + +13 +-1284.31 +C 0.67011 1.24024 -0.19452 +N -0.78010 1.36953 0.03494 +C -1.39589 0.05482 -0.21815 +C -0.32458 -0.91145 0.15687 +O 0.68516 -1.16624 -0.82815 +C 0.95762 -0.17585 0.17191 +H 0.91802 1.43188 -1.24426 +H 1.21699 1.94526 0.43763 +H -1.17304 2.06675 -0.59344 +H -2.29103 -0.06836 0.39741 +H -1.66783 -0.05249 -1.27381 +H -0.55658 -1.64077 0.91443 +H 1.69113 -0.35058 0.94017 + +13 +-1280.77 +C 0.66540 1.20893 -0.28304 +O -0.76311 1.37956 -0.19671 +C -1.35697 0.06984 -0.30266 +C -0.33590 -0.89576 0.19859 +N 0.77553 -1.34567 -0.63529 +C 0.95450 -0.16951 0.21089 +H 0.97598 1.34550 -1.32481 +H 1.14194 1.97548 0.33458 +H -2.26842 0.05508 0.30139 +H -1.61929 -0.11587 -1.35004 +H -0.63105 -1.48447 1.05322 +H 1.23100 -2.16177 -0.22335 +H 1.59842 -0.22905 1.07509 + +11 +-1131.83 +C 0.24097 -1.35785 0.06028 +O -0.96330 -0.82163 -0.50562 +N -1.32271 0.45741 -0.00582 +C -0.31977 1.26822 0.11156 +C 1.09980 0.93380 -0.10524 +C 1.36190 -0.37621 -0.06912 +H 0.48055 -2.26519 -0.50263 +H 0.07004 -1.63576 1.10558 +H -0.51294 2.30350 0.43665 +H 1.83985 1.71483 -0.19062 +H 2.37702 -0.74809 -0.14108 + +18 +-1751.53 +C 0.93424 -0.08615 -0.06757 +C 2.46663 -0.03461 0.06401 +C 2.87513 -0.80453 1.33372 +C 3.10027 -0.72872 -1.15439 +C 2.89753 1.42586 0.05954 +C 3.57100 2.08486 1.01189 +H 0.59141 0.41464 -0.98074 +H 0.44541 0.40385 0.78284 +H 0.57504 -1.12096 -0.10593 +H 2.43063 -0.36234 2.23289 +H 3.96344 -0.81708 1.46376 +H 2.54119 -1.84762 1.28493 +H 2.80704 -0.24267 -2.09236 +H 2.79020 -1.77808 -1.21728 +H 4.19501 -0.70860 -1.09839 +H 2.61856 1.99179 -0.83088 +H 3.89479 1.61602 1.93434 +H 3.81814 3.13481 0.88328 + +11 +-1163.99 +C 0.98176 -0.03396 -0.00706 +C 2.44687 0.11664 0.00027 +C 3.30234 1.19091 0.00226 +C 4.58094 0.60674 0.01002 +N 4.52335 -0.72690 0.01251 +O 3.17216 -1.03530 0.00623 +H 0.48645 0.94178 0.00127 +H 0.64893 -0.59204 0.87344 +H 0.65622 -0.57345 -0.90171 +H 3.04195 2.23864 -0.00134 +H 5.54846 1.08730 0.01390 + +13 +-1280.19 +C 1.00045 0.00909 -0.02585 +C 2.52168 -0.04050 -0.05218 +C 3.06905 -1.24056 -0.78630 +C 3.34030 -0.59924 -2.08993 +N 3.32369 0.68889 -2.09402 +O 3.01356 1.09901 -0.77274 +H 0.65995 0.92423 0.47124 +H 0.58593 -0.85239 0.50706 +H 0.58240 0.02964 -1.03872 +H 2.90470 -0.00105 0.97256 +H 2.37430 -2.07809 -0.87471 +H 4.01899 -1.59070 -0.37215 +H 3.58413 -1.20262 -2.97465 + +11 +-1162.86 +C 0.96936 0.04377 -0.00528 +C 2.44733 -0.02819 -0.00186 +N 3.18538 1.08822 -0.00100 +O 4.50382 0.66630 0.00212 +C 4.54207 -0.68833 0.00295 +C 3.26334 -1.18202 0.00045 +H 0.61419 1.07974 0.00488 +H 0.56104 -0.46185 0.87564 +H 0.56631 -0.44293 -0.89918 +H 5.52670 -1.12892 0.00529 +H 2.96284 -2.21820 0.00031 + +13 +-1316.81 +C 0.94523 -0.01260 0.13285 +C 2.45176 0.05618 0.02221 +C 3.18171 1.12575 0.86798 +C 4.02304 -0.06580 1.35737 +O 5.09630 -0.25781 1.87188 +N 3.10426 -0.95098 0.87648 +H 0.56179 -0.91309 -0.35762 +H 0.48714 0.85254 -0.35610 +H 0.60902 -0.02571 1.17601 +H 2.80694 -0.00956 -1.01340 +H 2.60129 1.60430 1.66153 +H 3.73902 1.87110 0.29696 +H 3.43393 -1.87354 0.62608 + +13 +-1285.8 +C 0.95228 -0.10439 0.01222 +C 2.40931 0.14262 -0.16890 +C 3.19989 -0.62945 -1.16495 +N 2.85164 0.74558 -1.39032 +C 3.81778 1.73645 -1.38707 +O 3.83233 2.71043 -2.12911 +H 0.45712 0.80395 0.36975 +H 0.79531 -0.89214 0.75550 +H 0.46522 -0.41341 -0.91881 +H 2.89159 0.49072 0.73613 +H 2.70074 -1.30758 -1.84410 +H 4.24719 -0.82488 -0.97763 +H 4.60522 1.57056 -0.63164 + +15 +-1416.59 +C 1.00899 -0.00920 -0.07297 +C 2.49701 -0.02791 -0.00334 +C 3.35469 -0.73823 -1.01669 +N 2.76156 -1.47851 -2.13055 +C 3.30611 0.77264 -0.98820 +O 4.43340 1.46141 -0.42349 +H 0.61411 0.74996 0.60978 +H 0.60484 -0.98001 0.23032 +H 0.63698 0.22058 -1.07666 +H 2.83563 -0.05283 1.02738 +H 4.25891 -1.20553 -0.63203 +H 1.97757 -0.97686 -2.54559 +H 2.38656 -2.37066 -1.80892 +H 2.78020 1.27770 -1.79244 +H 5.14087 0.85080 -0.15671 + +13 +-1315.29 +C 0.95633 -0.01703 0.11741 +C 2.45693 0.05741 -0.05931 +C 3.20872 1.08055 0.82606 +N 4.13617 -0.00400 1.16533 +C 3.29218 -0.97637 0.72169 +O 3.25702 -2.15493 0.97601 +H 0.54884 -0.87915 -0.41911 +H 0.47845 0.88280 -0.28262 +H 0.67468 -0.11040 1.17160 +H 2.74522 0.09760 -1.11790 +H 2.67306 1.45810 1.70219 +H 3.68808 1.90249 0.28871 +H 4.62113 -0.17694 2.03623 + +11 +-1186.45 +C 0.99098 -0.03585 -0.00657 +C 2.45694 0.08796 -0.00008 +C 3.34524 1.13796 0.00130 +N 4.63195 0.66305 0.00833 +C 4.47645 -0.64157 0.01083 +O 3.18403 -1.07064 0.00596 +H 0.51407 0.94868 0.00221 +H 0.64869 -0.58799 0.87372 +H 0.65529 -0.56919 -0.90087 +H 3.12978 2.19742 -0.00235 +H 5.23922 -1.40657 0.01613 + +15 +-1418.65 +C 0.82736 0.18032 -0.32553 +C 2.23114 -0.06928 0.13246 +C 2.52695 0.09060 1.59620 +N 2.06996 -1.09131 2.32061 +C 3.15452 -0.90738 -0.72237 +O 3.22014 0.52583 -0.72607 +H 0.74331 0.14072 -1.41665 +H 0.48749 1.16845 -0.00034 +H 0.14881 -0.57111 0.08859 +H 2.03653 0.98567 1.99236 +H 3.60364 0.20932 1.76312 +H 1.05302 -1.13736 2.28399 +H 2.30904 -0.98487 3.30521 +H 2.75426 -1.39668 -1.60124 +H 3.95858 -1.44935 -0.23657 + +11 +-1160.27 +C 0.93989 0.01081 -0.00721 +C 2.41599 0.01743 -0.00130 +C 3.27058 1.09432 0.00206 +O 4.55628 0.66465 0.00702 +N 4.57615 -0.72070 0.00691 +C 3.29384 -1.08921 0.00185 +H 0.53660 1.02831 0.00316 +H 0.55515 -0.51484 0.87265 +H 0.56237 -0.49416 -0.90215 +H 3.13853 2.16573 0.00166 +H 3.05643 -2.14437 0.00075 + +16 +-1596.25 +C 0.98387 -0.00678 -0.01673 +C 2.52000 0.00000 0.00000 +C 3.01473 -0.72362 1.26199 +C 3.04283 -0.73661 -1.24250 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +H 0.59156 0.50110 -0.90611 +H 0.57241 0.50815 0.85987 +H 0.59109 -1.03000 -0.01682 +H 2.66152 -0.22504 2.17275 +H 4.11034 -0.74449 1.30688 +H 2.66014 -1.76022 1.29059 +H 2.70427 -0.25220 -2.16638 +H 2.69464 -1.77565 -1.26410 +H 4.13925 -0.75195 -1.26621 +H 3.75503 3.48761 0.00000 + +11 +-1185.51 +C 0.98082 -0.02114 -0.00655 +C 2.45608 0.02380 0.00011 +C 3.29951 1.11137 0.00089 +O 4.58241 0.65400 0.00788 +C 4.44323 -0.69980 0.01099 +N 3.20263 -1.13253 0.00654 +H 0.55152 0.98551 0.00326 +H 0.61268 -0.55763 0.87327 +H 0.62029 -0.53738 -0.90150 +H 3.16872 2.18314 -0.00264 +H 5.35430 -1.28093 0.01673 + +15 +-1417.58 +C 0.84188 0.25835 -0.30134 +C 2.28479 0.05315 0.07376 +C 2.59336 0.16994 1.54937 +O 2.29270 -1.05580 2.20361 +C 3.10159 -0.92113 -0.75002 +N 3.28813 0.51611 -0.90179 +H 0.68295 0.19247 -1.38324 +H 0.49868 1.24516 0.02679 +H 0.21114 -0.49984 0.17416 +H 2.01384 0.97346 2.01578 +H 3.65380 0.38316 1.72467 +H 1.33960 -1.21170 2.09921 +H 2.62824 -1.43003 -1.58130 +H 3.90203 -1.47257 -0.26961 +H 4.15205 0.81338 -0.44434 + +11 +-1137.56 +C 1.01712 0.02521 -0.11269 +C 2.34476 -0.03849 -0.00569 +C 3.27409 -1.18734 -0.01960 +O 4.58222 -0.62049 0.20317 +N 4.48157 0.79958 0.28845 +C 3.23189 1.10158 0.17350 +H 0.42319 -0.87468 -0.23849 +H 0.48706 0.97257 -0.07568 +H 3.28304 -1.69681 -0.98713 +H 3.06513 -1.89994 0.78285 +H 2.82979 2.12347 0.20406 + +13 +-1277.57 +C 0.98711 0.01134 0.00708 +C 2.50508 -0.02441 -0.03838 +C 3.10190 -1.24748 0.61722 +O 3.30846 -0.87257 1.98509 +N 3.50236 0.53076 2.01602 +C 3.06490 0.98644 0.89266 +H 0.56312 -0.79357 -0.60179 +H 0.61286 0.96555 -0.37944 +H 0.60624 -0.09817 1.02887 +H 2.86863 0.12112 -1.05854 +H 4.07688 -1.50114 0.18592 +H 2.45540 -2.12860 0.56902 +H 3.06362 2.05448 0.63254 + +15 +-1420.32 +C 1.11923 -0.14076 -0.00158 +C 2.59944 -0.00855 -0.10236 +N 3.28510 -0.39089 -1.33304 +C 3.21769 1.04102 -0.99168 +C 4.48708 1.73196 -0.60682 +O 5.44222 1.54401 -1.64433 +H 0.73757 0.51599 0.78686 +H 0.84757 -1.17032 0.25340 +H 0.61275 0.12385 -0.93636 +H 3.10058 -0.27749 0.82027 +H 2.61812 -0.61070 -2.07628 +H 2.59678 1.64751 -1.63892 +H 4.90898 1.33603 0.32363 +H 4.31936 2.80554 -0.47687 +H 5.38225 0.59334 -1.86245 + +13 +-1288.11 +C 0.98003 0.10952 -0.20975 +C 2.44116 0.17768 0.07051 +N 3.35911 -0.74747 -0.58803 +C 3.40286 0.67010 -0.98079 +C 4.62304 1.39892 -0.57108 +O 4.67405 2.62050 -0.64606 +H 0.50810 1.06693 0.03169 +H 0.51295 -0.66443 0.40719 +H 0.76759 -0.11720 -1.25983 +H 2.65174 0.40171 1.11041 +H 2.87721 -1.30048 -1.30002 +H 3.02438 0.90861 -1.96773 +H 5.47474 0.79825 -0.20993 + +15 +-1418.86 +C 0.99675 0.02575 0.06999 +C 2.51003 -0.03638 0.00144 +N 3.16981 0.98806 0.85024 +C 4.18516 -0.01299 1.24181 +C 3.20773 -1.13958 0.84127 +O 3.75294 -2.26681 0.12434 +H 0.55697 -0.81621 -0.47533 +H 0.62350 0.94828 -0.38712 +H 0.62863 -0.01608 1.10115 +H 2.85879 -0.00109 -1.03936 +H 2.59725 1.30399 1.63478 +H 5.09893 0.03479 0.63764 +H 4.46551 0.01299 2.29930 +H 2.60600 -1.49004 1.68948 +H 4.27634 -1.87947 -0.59900 + +15 +-1421.61 +C 0.96599 0.07212 -0.16693 +C 2.45751 -0.02289 0.01974 +N 2.92373 -0.02836 1.42789 +C 3.25779 -0.80574 -0.99243 +C 3.33370 0.69161 -0.99412 +O 4.54047 1.25969 -0.45476 +H 0.68563 0.09707 -1.22537 +H 0.57982 0.98167 0.30456 +H 0.47012 -0.79067 0.29001 +H 3.84887 -0.45464 1.48682 +H 2.32202 -0.63035 1.99154 +H 2.73490 -1.27973 -1.81506 +H 4.13754 -1.35148 -0.67325 +H 2.85493 1.21989 -1.81168 +H 4.37740 1.49924 0.47805 + +13 +-1293.02 +C 0.99756 0.03024 0.12232 +C 2.49881 -0.02884 -0.06410 +N 3.22513 0.97908 0.74504 +C 4.17542 -0.00593 1.30135 +C 3.24781 -1.09536 0.74778 +O 3.15114 -2.29497 0.89248 +H 0.51833 -0.82202 -0.37123 +H 0.58621 0.94318 -0.32161 +H 0.71056 0.00682 1.17957 +H 2.79474 -0.02701 -1.11957 +H 2.65068 1.42568 1.46237 +H 5.16393 0.00808 0.83492 +H 4.26601 0.00778 2.38933 + +11 +-1187.59 +C 1.02226 -0.00930 -0.00478 +C 2.49421 0.09243 -0.00618 +N 3.25260 1.17000 -0.00794 +C 4.52918 0.67011 -0.00882 +C 4.49301 -0.70153 -0.00760 +O 3.18702 -1.08752 -0.00598 +H 0.56614 0.98478 0.00708 +H 0.67689 -0.55560 0.87807 +H 0.67421 -0.53581 -0.89851 +H 5.39499 1.31676 -0.01027 +H 5.23125 -1.48882 -0.00767 + +18 +-1753.72 +C 0.95956 -0.13436 -0.23920 +C 2.46613 0.05176 -0.04438 +C 3.24961 -0.83989 -1.01059 +C 2.87645 1.51363 -0.15395 +C 2.68851 2.21226 -1.47438 +C 3.39372 2.16803 0.90032 +H 0.39235 0.50711 0.44403 +H 0.67282 -1.17208 -0.03635 +H 0.64822 0.09931 -1.26279 +H 2.69933 -0.30210 0.96957 +H 2.99564 -0.63123 -2.05530 +H 3.02697 -1.89596 -0.82251 +H 4.32912 -0.70016 -0.88775 +H 1.63682 2.19930 -1.77541 +H 3.28400 1.73144 -2.25618 +H 2.99969 3.26172 -1.42854 +H 3.53576 1.68108 1.86044 +H 3.68993 3.21073 0.83465 + +15 +-1418.76 +C 0.85242 -0.02718 0.06904 +C 2.35721 0.00167 -0.00594 +N 2.86365 0.03699 -1.39337 +C 3.13423 1.02424 0.85048 +O 4.09103 0.00156 1.25006 +C 3.16899 -1.03510 0.80002 +H 0.50745 -0.05843 1.10826 +H 0.44620 -0.90887 -0.43854 +H 0.41426 0.86281 -0.39570 +H 3.88482 0.01190 -1.44646 +H 2.58377 0.86740 -1.91384 +H 2.60204 1.41617 1.72423 +H 3.61621 1.85243 0.32187 +H 3.67975 -1.81983 0.23350 +H 2.65167 -1.48630 1.65388 + +13 +-1282.77 +C 1.06591 0.00714 -0.00413 +C 2.55629 0.02099 -0.01922 +N 3.27414 -1.05371 -0.07025 +O 4.62862 -0.63547 -0.03372 +C 4.65585 0.75791 -0.35974 +C 3.32063 1.28690 0.08729 +H 0.69181 -1.01422 -0.11043 +H 0.68937 0.61608 -0.82959 +H 0.71051 0.42457 0.94111 +H 4.79383 0.85730 -1.44172 +H 5.49036 1.24410 0.15214 +H 2.93229 2.07936 -0.55464 +H 3.32778 1.60904 1.13265 + +15 +-1420.67 +C 1.04024 -0.11034 -0.06816 +C 2.51030 0.10910 -0.03594 +O 3.19920 -0.31519 -1.21961 +C 3.16940 1.09934 -0.96128 +C 4.49383 1.70095 -0.62920 +N 5.21225 1.96301 -1.86961 +H 0.54566 0.55539 0.64563 +H 0.80687 -1.14273 0.20967 +H 0.61743 0.07932 -1.06033 +H 2.95763 -0.11319 0.92313 +H 2.55341 1.72588 -1.59320 +H 5.08731 1.03422 0.00619 +H 4.34635 2.63974 -0.08627 +H 5.30727 1.08018 -2.37442 +H 6.16021 2.26278 -1.64959 + +11 +-1153.6 +C 1.02153 -0.01753 -0.07322 +C 2.49715 0.12548 0.03880 +O 3.23241 -0.49767 -1.01919 +C 3.28253 0.93988 -0.95952 +C 4.56019 1.46704 -0.58819 +N 5.58357 1.91995 -0.27882 +H 0.52366 0.70419 0.58148 +H 0.71558 -1.02286 0.23214 +H 0.66819 0.15064 -1.09582 +H 2.86336 0.00597 1.05022 +H 2.74265 1.48296 -1.72451 + +15 +-1417.09 +C 1.00240 0.08096 0.12967 +C 2.49467 -0.12572 -0.03112 +O 3.24562 0.93206 0.63239 +C 4.11851 -0.05814 1.24391 +C 3.14340 -1.18692 0.88187 +N 3.81909 -2.22161 0.08687 +H 0.45208 -0.76715 -0.28921 +H 0.67945 0.98422 -0.39741 +H 0.71946 0.18287 1.18199 +H 2.78147 -0.16965 -1.09020 +H 5.10043 -0.05912 0.75891 +H 4.24011 0.12178 2.31573 +H 2.53550 -1.55479 1.71277 +H 4.38684 -1.86380 -0.68188 +H 3.17966 -2.89900 -0.32766 + +15 +-1422.13 +C 0.98140 0.05017 -0.11007 +C 2.46886 0.06726 0.01996 +O 2.93723 0.15865 1.38034 +C 3.32251 -0.72272 -0.93535 +C 3.30950 0.77831 -1.01305 +N 4.50248 1.52839 -0.59268 +H 0.66305 0.01508 -1.15664 +H 0.54958 0.94760 0.34432 +H 0.56531 -0.82578 0.39877 +H 3.59040 -0.53431 1.57788 +H 2.83448 -1.26537 -1.73542 +H 4.21513 -1.21091 -0.56723 +H 2.79299 1.21307 -1.86490 +H 4.89090 1.10753 0.25309 +H 4.21720 2.46086 -0.29042 + +15 +-1416.3 +C 0.94194 -0.01268 0.04085 +C 2.45799 0.00369 -0.04201 +O 2.84914 0.04209 -1.43899 +C 3.15942 1.03011 0.88541 +N 4.13938 -0.01387 1.26361 +C 3.17913 -1.05545 0.83321 +H 0.59222 -0.04218 1.07866 +H 0.53392 -0.88975 -0.47297 +H 0.51737 0.88138 -0.42824 +H 3.82099 0.05084 -1.42437 +H 2.55687 1.38571 1.72928 +H 3.59942 1.89822 0.38510 +H 4.99700 0.00804 0.71253 +H 3.63473 -1.88900 0.28993 +H 2.58331 -1.46404 1.65779 + +13 +-1272.45 +C 0.94509 -0.00354 -0.06798 +C 2.43514 0.06269 -0.15263 +C 3.15211 1.11736 0.25853 +C 4.62391 1.10489 0.14049 +N 5.34080 2.10860 0.52905 +O 6.69077 1.81783 0.29737 +H 0.64447 -0.85397 0.55136 +H 0.52070 -0.13819 -1.06746 +H 0.51450 0.90442 0.36642 +H 2.92856 -0.81028 -0.57603 +H 2.70378 2.00683 0.68576 +H 5.07920 0.19829 -0.29480 +H 7.13509 2.62405 0.61946 + +13 +-1324.45 +C 0.91506 0.00143 -0.09604 +C 2.40314 0.06400 -0.19212 +C 3.15126 1.03071 0.36123 +C 4.62517 1.01026 0.21305 +N 5.25151 2.05046 0.82433 +O 5.24224 0.15033 -0.39628 +H 0.61169 -0.93086 0.38993 +H 0.47537 0.02650 -1.09775 +H 0.50226 0.83631 0.47905 +H 2.88513 -0.73707 -0.75163 +H 2.70321 1.83991 0.92285 +H 4.77428 2.77742 1.33522 +H 6.25963 2.08650 0.75506 + +13 +-1267.53 +C 1.01820 0.05772 0.06668 +C 2.50326 -0.08878 -0.00333 +C 3.15022 -1.25453 0.13850 +C 3.28003 1.16035 -0.24729 +N 4.56999 1.21848 -0.33553 +O 4.95239 2.54382 -0.56718 +H 0.73861 0.73704 0.87848 +H 0.52230 -0.90169 0.24871 +H 0.62883 0.46144 -0.87357 +H 2.61405 -2.18085 0.31692 +H 4.23333 -1.31775 0.08060 +H 2.66754 2.07467 -0.35336 +H 5.92401 2.47402 -0.61561 + +18 +-1751.69 +C 0.91791 -0.05865 0.05205 +C 2.43685 -0.12045 -0.12775 +C 2.77649 -0.93091 -1.38157 +C 3.01487 1.30666 -0.18000 +C 4.51608 1.33857 -0.25292 +C 5.20521 1.91081 -1.24779 +H 0.65577 0.48558 0.96522 +H 0.49387 -1.06513 0.13045 +H 0.43826 0.44598 -0.79343 +H 2.85801 -0.64354 0.74108 +H 2.42297 -0.42694 -2.28743 +H 2.30929 -1.92071 -1.34131 +H 3.85597 -1.08443 -1.47612 +H 2.71555 1.84972 0.72527 +H 2.57763 1.85114 -1.02693 +H 5.05945 0.87141 0.56609 +H 4.70713 2.39309 -2.08340 +H 6.29079 1.90698 -1.24636 + +13 +-1322.1 +C 1.00967 -0.00768 -0.11006 +C 2.49938 -0.11194 0.00716 +C 3.15511 -1.28496 -0.01441 +C 3.21407 1.18169 0.20738 +N 4.45858 1.26510 -0.33262 +O 2.68857 2.14201 0.75444 +H 0.73684 0.65128 -0.94072 +H 0.57712 0.39615 0.81196 +H 0.54573 -0.98234 -0.29483 +H 2.61901 -2.22053 -0.13874 +H 4.22845 -1.35586 0.12554 +H 4.84499 0.55184 -0.93168 +H 4.92377 2.16079 -0.28017 + +13 +-1264.5 +C 1.08554 -0.00295 0.13181 +C 2.58321 0.08558 -0.04520 +C 3.30741 -1.21896 -0.06480 +C 4.27413 -1.47181 0.82370 +N 3.09027 1.26908 -0.20539 +O 4.47054 1.22522 -0.43256 +H 0.74597 0.78720 0.80784 +H 0.79493 -0.97062 0.55055 +H 0.60226 0.12650 -0.84091 +H 2.97752 -1.95435 -0.78790 +H 4.58165 -0.72825 1.55308 +H 4.79076 -2.42573 0.82635 +H 4.69471 2.16830 -0.53375 + +15 +-1410.52 +C 0.94107 -0.06306 -0.05804 +C 2.46103 0.00673 0.01434 +C 3.10555 -0.72783 -1.15418 +C 2.89161 1.45288 -0.01241 +N 3.54904 1.96562 0.97629 +O 3.81720 3.30910 0.69073 +H 0.48756 0.47659 0.78061 +H 0.59585 -1.10138 -0.01996 +H 0.56255 0.38911 -0.98166 +H 2.79808 -0.44582 0.95437 +H 2.80055 -0.29825 -2.11503 +H 2.82786 -1.78689 -1.15029 +H 4.19774 -0.66290 -1.09830 +H 2.62302 2.04780 -0.90461 +H 4.30653 3.59690 1.48421 + +15 +-1463.49 +C 0.98168 -0.03107 -0.11431 +C 2.50582 -0.00613 -0.05294 +C 3.12011 -0.90472 -1.12183 +C 3.03522 1.41515 -0.16163 +N 2.76297 2.08172 -1.31767 +O 3.67740 1.95603 0.73262 +H 0.55172 0.64683 0.63103 +H 0.60340 -1.03906 0.08601 +H 0.60813 0.27831 -1.09635 +H 2.81486 -0.38357 0.93031 +H 2.80012 -0.61734 -2.12912 +H 2.82956 -1.94852 -0.96273 +H 4.21377 -0.84922 -1.09441 +H 2.23958 1.68342 -2.08339 +H 3.10920 3.02853 -1.40370 + +11 +-1113.95 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.06875 -0.02637 -0.00000 +N 5.58692 1.15117 0.00000 +O 6.98277 1.03086 0.00000 +H 0.60596 1.02087 0.01168 +H 0.60592 -0.52053 0.87825 +H 0.60592 -0.50029 -0.88993 +H 5.61583 -0.98105 -0.00000 +H 7.27145 1.96280 0.00000 + +11 +-1166.9 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.07623 0.01443 -0.00000 +N 5.68489 -1.20149 0.00000 +O 5.69482 1.06811 -0.00000 +H 0.60593 1.02085 0.01168 +H 0.60595 -0.52056 0.87824 +H 0.60595 -0.50032 -0.88993 +H 5.16095 -2.06327 0.00000 +H 6.69491 -1.22579 0.00000 + +15 +-1414.07 +C 2.04685 -0.32715 1.39139 +C 2.42033 0.08554 -0.01990 +C 3.04487 1.46479 -0.02227 +C 2.12599 2.65918 0.09219 +N 4.34144 1.55001 -0.07523 +O 4.76605 2.88351 -0.03436 +H 1.61204 -1.33167 1.39334 +H 1.31495 0.36250 1.82575 +H 2.92596 -0.33209 2.04489 +H 1.53515 0.09363 -0.66349 +H 3.13126 -0.63334 -0.44157 +H 1.08167 2.34840 0.00650 +H 2.34115 3.37392 -0.70589 +H 2.27322 3.13706 1.06417 +H 5.73622 2.79335 -0.08261 + +15 +-1409.78 +C 2.82893 -0.84715 1.28292 +C 2.58632 -0.08185 -0.00995 +C 3.09697 1.35389 0.05141 +C 4.60040 1.39988 0.07127 +N 5.23222 1.95749 1.05199 +O 6.60787 1.86842 0.81104 +H 2.39426 -1.84959 1.21389 +H 2.36838 -0.33639 2.13463 +H 3.89872 -0.95900 1.48507 +H 1.50861 -0.06468 -0.20979 +H 3.06018 -0.61902 -0.83985 +H 2.69234 1.87873 0.92332 +H 2.77305 1.88941 -0.84780 +H 5.13179 0.94925 -0.78608 +H 6.98455 2.32431 1.58702 + +15 +-1464.5 +C 1.62828 -0.93440 -0.27863 +C 3.12173 -0.65521 -0.31277 +C 3.43121 0.79667 0.04176 +C 4.91716 1.08387 0.00867 +N 5.24202 2.37737 0.29843 +O 5.78625 0.26182 -0.24969 +H 1.43357 -1.98291 -0.52454 +H 1.09604 -0.31098 -1.00423 +H 1.21410 -0.73601 0.71502 +H 3.50998 -0.88679 -1.31190 +H 3.63128 -1.32760 0.38819 +H 3.06003 1.02449 1.04758 +H 2.93519 1.46899 -0.66795 +H 4.55924 3.07764 0.54863 +H 6.22264 2.62516 0.29874 + +13 +-1308.78 +C 1.04796 -0.57546 -0.80720 +C 2.15229 -0.46936 -0.05602 +C 3.11858 0.66883 -0.12035 +N 4.37735 0.14569 -0.58224 +C 5.54684 0.82230 -0.35900 +O 5.66578 1.84809 0.29426 +H 0.38088 -1.42545 -0.69606 +H 0.77876 0.17998 -1.53948 +H 2.36763 -1.24526 0.67588 +H 3.23934 1.12688 0.86652 +H 2.79955 1.44548 -0.82358 +H 4.37387 -0.59859 -1.26675 +H 6.40483 0.32917 -0.84468 + +16 +-1596.57 +C 0.94997 0.02260 0.11162 +C 2.47021 -0.02510 -0.05830 +C 2.82298 -0.81562 -1.32170 +C 3.04042 1.40280 -0.09840 +C 4.50918 1.41947 -0.00740 +C 5.70892 1.43883 0.06799 +H 0.67775 0.54389 1.03547 +H 0.53226 -0.98841 0.16492 +H 0.47228 0.54330 -0.72536 +H 2.88961 -0.55750 0.80561 +H 2.43902 -0.32028 -2.22007 +H 2.39182 -1.82177 -1.28138 +H 3.90614 -0.92762 -1.43253 +H 2.63645 1.98233 0.74097 +H 2.72048 1.91253 -1.01525 +H 6.77208 1.45582 0.13463 + +13 +-1315.79 +C 0.72581 0.10505 -0.05734 +C 2.17957 -0.09189 0.22446 +C 3.10191 0.86438 0.06473 +N 4.42249 0.64075 0.33456 +C 5.42240 1.56457 0.19639 +O 6.59644 1.32594 0.44885 +H 0.39654 -0.60027 -0.82652 +H 0.50443 1.11878 -0.40673 +H 0.14235 -0.07790 0.85013 +H 2.46750 -1.08082 0.57743 +H 2.83211 1.85875 -0.28756 +H 4.72573 -0.26838 0.66530 +H 5.07987 2.54844 -0.16380 + +13 +-1316.25 +C 0.86064 -0.24747 -0.20923 +C 2.34519 -0.26073 0.02746 +C 3.05284 -1.39681 -0.04479 +N 3.00157 0.91166 0.32513 +C 2.47390 2.16744 0.44597 +O 3.15476 3.14995 0.71646 +H 0.61073 0.39735 -1.05824 +H 0.33120 0.11270 0.67904 +H 0.47453 -1.24758 -0.43522 +H 2.57633 -2.34496 -0.27679 +H 4.12501 -1.42438 0.12321 +H 4.00343 0.88307 0.48164 +H 1.38865 2.23546 0.28251 + +13 +-1307.99 +C 1.01205 -0.01798 -0.06477 +C 2.50708 -0.03027 0.03580 +C 3.14200 -1.37182 0.06838 +O 2.50283 -2.40847 -0.07129 +C 3.24303 1.08822 0.11587 +N 4.60059 1.26571 0.19760 +H 0.60926 1.00070 -0.05832 +H 0.56574 -0.55459 0.77936 +H 0.68599 -0.49626 -0.99425 +H 4.23165 -1.39292 0.22643 +H 2.72715 2.04889 0.12900 +H 5.17537 0.51061 -0.16724 +H 4.92202 2.17914 -0.12216 + +17 +-1573.02 +C 1.01046 -0.02577 -0.07211 +C 2.53230 0.01264 0.09859 +C 2.93695 -0.73808 1.37423 +N 3.18556 -0.65627 -1.04661 +C 3.02714 1.47827 0.15331 +O 4.45351 1.51492 0.10850 +H 0.69744 0.48702 -0.98977 +H 0.50892 0.46668 0.76943 +H 0.63860 -1.05567 -0.12386 +H 2.50225 -0.26364 2.26191 +H 4.02491 -0.75541 1.50904 +H 2.59027 -1.77822 1.35359 +H 2.85306 -0.24093 -1.91827 +H 2.89134 -1.63332 -1.07973 +H 2.69808 1.98103 1.06889 +H 2.65657 2.05257 -0.70353 +H 4.69657 0.74640 -0.44946 + +15 +-1456.9 +C 0.94244 -0.55033 0.24698 +C 2.32636 -0.07276 -0.17761 +C 2.93904 -1.02683 -1.20024 +N 2.24623 1.27495 -0.71998 +C 3.31732 2.13211 -0.69623 +O 4.40119 1.91166 -0.17929 +H 0.51075 0.12631 0.99331 +H 0.99072 -1.55237 0.68667 +H 0.25274 -0.58385 -0.60439 +H 2.97613 -0.04594 0.70541 +H 2.33726 -1.06690 -2.11519 +H 3.01188 -2.04097 -0.79391 +H 3.94678 -0.70459 -1.48369 +H 1.44777 1.52833 -1.28756 +H 3.09087 3.08109 -1.21112 + +17 +-1566.53 +C 1.28794 -0.28906 0.47885 +C 2.52713 0.21133 -0.26802 +C 2.59383 -0.33628 -1.70571 +N 2.65684 -1.79697 -1.73252 +C 2.53380 1.74511 -0.28146 +O 3.74311 2.24135 -0.84353 +H 1.24901 0.13111 1.48966 +H 1.29471 -1.37899 0.57948 +H 0.36832 -0.00096 -0.04200 +H 3.42166 -0.13069 0.26937 +H 3.47698 0.05620 -2.22220 +H 1.71379 -0.01198 -2.27302 +H 3.50957 -2.10913 -1.26981 +H 2.73141 -2.10867 -2.70060 +H 2.44372 2.14982 0.73264 +H 1.70015 2.13768 -0.87365 +H 4.46735 1.98356 -0.24730 + +17 +-1571.53 +C 1.31314 0.00934 1.10189 +C 2.75917 0.00794 0.62489 +C 3.23263 1.37023 0.10064 +N 3.20415 2.42309 1.13584 +C 4.66702 1.27476 -0.45632 +O 5.10492 2.57221 -0.85787 +H 1.00326 -1.00804 1.36228 +H 0.64132 0.37805 0.32019 +H 1.18423 0.63193 1.99248 +H 2.85620 -0.73451 -0.17646 +H 3.40530 -0.32942 1.44494 +H 2.57372 1.70467 -0.71026 +H 3.69791 2.09345 1.96667 +H 2.23871 2.57615 1.43351 +H 4.70928 0.61283 -1.32573 +H 5.36522 0.90162 0.30047 +H 4.68337 3.17802 -0.21172 + +15 +-1455.05 +C 3.32448 -2.10991 -0.65914 +C 2.46313 -0.87934 -0.41155 +C 3.29048 0.39117 -0.22657 +N 4.01861 0.75940 -1.42200 +C 3.44057 1.48388 -2.43218 +O 2.29972 1.92058 -2.43877 +H 2.69465 -3.00198 -0.73180 +H 4.03488 -2.26200 0.15915 +H 3.88777 -2.02024 -1.59283 +H 1.86494 -1.04561 0.49229 +H 1.76103 -0.75797 -1.24513 +H 4.02318 0.26304 0.57672 +H 2.62821 1.21956 0.04910 +H 4.95385 0.39900 -1.55757 +H 4.13708 1.63959 -3.27330 + +15 +-1400.78 +C 2.14158 -0.85260 1.51601 +C 2.88323 -0.61375 0.21487 +C 2.66459 0.79756 -0.25039 +N 3.65644 1.61843 -0.36214 +O 3.16615 2.85411 -0.81056 +C 4.26482 3.74735 -0.95196 +H 2.29296 -1.88039 1.85899 +H 1.06638 -0.68758 1.39123 +H 2.49322 -0.17248 2.29845 +H 2.50535 -1.28788 -0.56071 +H 3.95394 -0.80119 0.34691 +H 1.62825 1.09569 -0.49036 +H 3.88046 4.72085 -1.26755 +H 4.95708 3.37690 -1.71438 +H 4.78425 3.86643 0.00428 + +9 +-1029.4 +C 0.97833 0.00927 -0.04510 +C 2.32012 0.01067 0.00664 +C 3.02693 -1.29025 0.01785 +O 4.24608 -1.39293 0.06358 +C 3.06788 1.21762 0.05033 +N 3.62399 2.23727 0.08433 +H 0.41765 0.94155 -0.05522 +H 0.39557 -0.90616 -0.07884 +H 2.38306 -2.18538 -0.01800 + +12 +-1291.01 +C 0.99021 -0.02533 0.02161 +C 2.52000 0.00000 0.00000 +C 3.01776 -0.77081 -1.15832 +C 3.42631 -1.39421 -2.10139 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +H 0.59954 0.50320 0.89925 +H 0.61485 -1.05496 0.05429 +H 0.56622 0.45382 -0.86995 +H 2.87256 -0.49826 0.91211 +H 3.79203 -1.93918 -2.94048 +H 3.75760 3.48668 -0.00467 + +18 +-1749.64 +C 1.03047 0.01658 -0.05828 +C 2.51965 -0.00795 -0.01023 +C 3.34846 -0.75668 -1.03461 +C 2.72844 -1.51931 -2.15510 +C 3.32802 0.75349 -1.03787 +C 4.53921 1.51680 -0.62310 +H 0.64244 0.69194 0.71080 +H 0.62872 -0.98263 0.13556 +H 0.64948 0.36060 -1.02437 +H 2.87790 -0.03831 1.01504 +H 4.24201 -1.25580 -0.67382 +H 1.84939 -1.01967 -2.57202 +H 2.42606 -2.51363 -1.81000 +H 3.45417 -1.64844 -2.96440 +H 2.79954 1.25670 -1.83985 +H 5.07761 1.02480 0.19350 +H 4.25551 2.51973 -0.28838 +H 5.22540 1.62089 -1.46932 + +9 +-1026.67 +C 0.93696 -0.10839 0.05017 +C 2.26223 0.04915 -0.05687 +C 2.97492 1.35436 0.04933 +O 4.19880 1.36739 -0.06729 +C 2.26019 2.59866 0.28540 +N 1.65489 3.57420 0.47484 +H 0.49713 -1.09852 -0.04014 +H 0.24872 0.71345 0.22700 +H 2.91049 -0.80401 -0.23403 + +11 +-1169.74 +C 0.99833 -0.03532 0.10054 +C 2.52000 0.00000 0.00000 +C 2.94833 -0.76016 -1.23237 +O 3.78493 -0.38646 -2.04749 +C 3.00202 1.36117 0.00000 +N 3.38623 2.44616 0.00000 +H 0.64989 0.47230 1.00704 +H 0.62977 -1.06719 0.12967 +H 0.52818 0.45614 -0.75990 +H 2.93728 -0.54097 0.85743 +H 2.50174 -1.76460 -1.33857 + +17 +-1574.89 +C 0.91217 0.01342 0.00995 +C 2.43892 0.00508 0.05968 +C 2.92328 -0.82917 1.24706 +O 2.91518 -0.62224 -1.13798 +C 2.98700 1.45302 0.09522 +N 4.44537 1.48140 -0.10274 +H 0.55312 0.55303 -0.87410 +H 0.48247 0.48257 0.90134 +H 0.51734 -1.00592 -0.07152 +H 2.62826 -0.37953 2.20105 +H 4.01232 -0.94863 1.23832 +H 2.50994 -1.84381 1.20180 +H 3.80543 -0.23580 -1.28116 +H 2.72671 1.94997 1.03642 +H 2.54295 2.03004 -0.72406 +H 4.90592 1.09384 0.72117 +H 4.74937 2.45472 -0.15218 + +13 +-1306.83 +C 0.99108 -0.02765 -0.03169 +C 2.52000 0.00000 0.00000 +C 3.03547 -0.75057 1.22753 +O 2.98875 -0.71472 -1.15558 +C 3.00202 1.36117 0.00000 +N 3.38623 2.44616 0.00000 +H 0.60762 0.46813 -0.93191 +H 0.55571 0.47243 0.84072 +H 0.61839 -1.05811 -0.06347 +H 2.70395 -0.28399 2.16102 +H 4.13244 -0.78257 1.23548 +H 2.69635 -1.79338 1.22081 +H 2.78537 -0.17478 -1.94033 + +13 +-1306.57 +C 0.99413 -0.01672 0.05662 +C 2.52000 0.00000 0.00000 +C 3.01639 -0.73398 -1.24970 +O 4.41361 -1.00864 -1.16684 +C 3.00202 1.36117 0.00000 +N 3.38623 2.44616 0.00000 +H 0.62760 0.50276 0.95003 +H 0.61604 -1.04460 0.09004 +H 0.55280 0.47757 -0.81744 +H 2.90980 -0.51257 0.88818 +H 2.82481 -0.17112 -2.17130 +H 2.51430 -1.70337 -1.34290 +H 4.89734 -0.17927 -1.33469 + +11 +-1170.86 +C 0.96798 -0.12033 0.01512 +C 2.47101 0.08149 0.01909 +C 2.81210 1.55006 0.00480 +O 2.91687 2.20431 -1.02834 +C 2.96946 2.17920 1.30474 +N 3.08681 2.64568 2.36223 +H 0.72588 -1.18729 -0.00140 +H 0.51113 0.34910 -0.86252 +H 0.50808 0.32166 0.90517 +H 2.91940 -0.38213 -0.86679 +H 2.92294 -0.39753 0.89465 + +17 +-1572.85 +C 1.11832 -0.28396 0.20316 +C 2.62880 -0.14298 0.07233 +C 3.06770 1.31790 -0.04087 +O 2.69321 2.02537 1.14417 +C 4.59281 1.43662 -0.21882 +N 4.98879 2.85313 -0.19653 +H 0.84099 -1.34191 0.24371 +H 0.60696 0.16853 -0.65200 +H 0.75134 0.19432 1.11679 +H 2.96508 -0.70061 -0.80918 +H 3.09242 -0.60395 0.95325 +H 2.55798 1.79699 -0.88519 +H 3.30600 2.78962 1.17555 +H 4.91376 0.97082 -1.15582 +H 5.10520 0.93616 0.60991 +H 4.60778 3.32141 -1.02044 +H 6.00388 2.91188 -0.28970 + +13 +-1304.14 +C 0.95680 -0.07712 -0.01717 +C 2.47789 -0.01415 0.03035 +C 3.00204 1.42538 0.01366 +O 2.51952 2.12050 1.17050 +C 4.47908 1.44252 -0.03506 +N 5.63982 1.43866 -0.05257 +H 0.62331 -1.11962 -0.03260 +H 0.57283 0.41498 -0.91640 +H 0.50997 0.40528 0.85769 +H 2.88421 -0.57274 -0.82186 +H 2.81373 -0.52523 0.94175 +H 2.60782 1.95124 -0.86286 +H 2.97686 1.75180 1.94728 + +13 +-1251.48 +C 0.39877 0.03216 -0.14668 +C 1.63130 -0.23072 0.30821 +C 2.76866 0.74574 0.31016 +O 3.89200 0.12158 -0.31499 +N 4.99294 0.98977 -0.23428 +C 6.01324 0.40887 -0.76761 +H -0.37734 -0.72644 -0.11559 +H 0.13626 1.00220 -0.55689 +H 1.84782 -1.21641 0.71289 +H 3.02351 0.99992 1.34497 +H 2.51466 1.66251 -0.23458 +H 6.98375 0.92760 -0.80481 +H 5.97011 -0.60555 -1.19905 + +15 +-1400.71 +C 0.83755 -0.52302 -0.16694 +C 2.33391 -0.24739 -0.23854 +C 2.96187 -0.95385 -1.43251 +O 2.55132 1.15852 -0.40805 +N 2.57338 1.77678 0.85171 +C 2.79293 3.03735 0.68487 +H 0.39071 -0.01087 0.69204 +H 0.63528 -1.59451 -0.07340 +H 0.32529 -0.14505 -1.05894 +H 2.82756 -0.59761 0.67665 +H 2.52101 -0.60570 -2.37339 +H 2.83516 -2.03904 -1.36537 +H 4.03299 -0.73053 -1.48625 +H 2.85034 3.70463 1.55791 +H 2.93108 3.49601 -0.30809 + +16 +-1602.41 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.07816 0.00000 0.00000 +C 5.61780 -0.75789 -1.21253 +C 5.61701 1.42876 0.01766 +H 0.60601 1.02088 0.01165 +H 0.60593 -0.52054 0.87824 +H 0.60601 -0.50030 -0.88996 +H 5.43700 -0.50803 0.90367 +H 5.29718 -0.29329 -2.15180 +H 5.26154 -1.79382 -1.21716 +H 6.71240 -0.77981 -1.20188 +H 5.29846 1.99077 -0.86856 +H 6.71246 1.43261 0.04432 +H 5.25914 1.97305 0.89981 + +15 +-1458.71 +C 1.52118 -0.32313 0.34331 +C 3.02010 -0.21566 0.12760 +C 3.44317 1.17169 -0.31267 +O 2.66346 2.10316 -0.48117 +N 4.80408 1.27705 -0.51003 +C 5.40711 2.53754 -0.86023 +H 1.25332 -1.33517 0.66181 +H 0.97422 -0.09825 -0.57838 +H 1.18342 0.37869 1.11305 +H 3.33191 -0.93341 -0.63937 +H 3.54139 -0.45859 1.06025 +H 5.40288 0.51830 -0.21139 +H 4.82734 3.02594 -1.64810 +H 6.42644 2.35250 -1.20695 +H 5.42638 3.17655 0.02659 + +15 +-1398.26 +C 0.86089 -0.00323 0.43277 +C 2.35528 -0.05696 0.17240 +C 2.99066 1.32582 0.23061 +O 4.38966 1.18972 -0.02395 +N 4.97892 2.46026 0.03879 +C 6.24110 2.33882 -0.19179 +H 0.43170 -1.00911 0.38862 +H 0.35421 0.61525 -0.31518 +H 0.64959 0.41297 1.42312 +H 2.54648 -0.50817 -0.80821 +H 2.83761 -0.71368 0.90580 +H 2.84498 1.77231 1.22145 +H 2.54780 1.98306 -0.52700 +H 6.88927 3.22935 -0.18754 +H 6.72359 1.36867 -0.39890 + +15 +-1415.86 +C 1.13048 0.11893 0.08729 +C 2.62354 -0.12308 -0.11797 +N 2.85087 -0.80971 -1.38881 +C 3.37867 1.17438 -0.12570 +C 3.79660 1.83466 1.16472 +O 4.72749 1.10023 0.35872 +H 0.94879 0.61860 1.04511 +H 0.57412 -0.82467 0.09048 +H 0.71386 0.75868 -0.69926 +H 2.99129 -0.76631 0.69035 +H 2.43505 -0.28082 -2.15290 +H 2.37790 -1.71164 -1.37666 +H 3.17928 1.80376 -0.98285 +H 3.49599 1.39205 2.10557 +H 3.89610 2.91247 1.18111 + +17 +-1564.2 +C 1.03297 -0.12680 0.05461 +C 2.55437 -0.14591 0.02963 +N 3.06339 1.21836 -0.12847 +C 4.53294 1.28031 -0.01936 +C 5.23737 0.68678 -1.24684 +O 4.67590 1.24156 -2.43474 +H 0.64488 -1.14629 0.14925 +H 0.62623 0.30461 -0.86653 +H 0.65697 0.45614 0.90244 +H 2.88070 -0.77800 -0.80248 +H 2.91958 -0.58968 0.96278 +H 2.66419 1.80432 0.60709 +H 4.88900 0.80884 0.90385 +H 4.79751 2.34291 0.03721 +H 5.12427 -0.40078 -1.28842 +H 6.30517 0.91949 -1.22778 +H 3.72939 1.37378 -2.21976 + +17 +-1572.81 +C 1.01827 -0.16551 0.09178 +C 2.53528 -0.07215 -0.06545 +N 2.96296 -0.87042 -1.22198 +C 2.97832 1.39415 -0.21517 +C 4.49611 1.55941 -0.28455 +O 5.01839 0.99447 -1.47994 +H 0.68582 0.39609 0.97170 +H 0.69972 -1.20576 0.22342 +H 0.49680 0.24013 -0.78270 +H 3.00525 -0.49354 0.83087 +H 2.45148 -0.55856 -2.05176 +H 2.67276 -1.84059 -1.08248 +H 2.60585 1.97032 0.64050 +H 2.52760 1.82275 -1.11956 +H 4.98614 1.08205 0.57037 +H 4.75931 2.62163 -0.27663 +H 4.58590 0.11566 -1.56519 + +13 +-1310.34 +C 1.02398 -0.02157 0.01408 +C 2.53594 -0.05759 0.05375 +N 3.09399 -1.31722 0.14935 +C 3.20990 1.10368 -0.00120 +C 4.67825 1.21776 0.09331 +O 5.24168 2.29734 -0.04491 +H 0.62974 0.99898 -0.03716 +H 0.61136 -0.49221 0.91299 +H 0.65555 -0.56530 -0.86250 +H 2.46682 -2.06992 -0.13133 +H 4.01336 -1.42219 -0.27107 +H 2.69881 2.05692 -0.09135 +H 5.23684 0.29129 0.29617 + +17 +-1574.49 +C 0.95156 -0.09764 -0.10478 +C 2.45567 0.03374 0.11126 +N 3.18737 -0.70007 -0.94458 +C 2.94128 1.50396 0.11391 +C 2.42462 2.31136 1.29443 +O 4.37292 1.50572 0.16997 +H 0.39387 0.35638 0.71979 +H 0.65384 -1.15092 -0.15551 +H 0.63675 0.38677 -1.03543 +H 2.72863 -0.43408 1.06501 +H 2.88964 -0.35883 -1.86045 +H 2.90957 -1.68262 -0.91749 +H 2.65518 2.00097 -0.82047 +H 2.70512 1.84052 2.24317 +H 1.33731 2.42402 1.26599 +H 2.87293 3.31112 1.29716 +H 4.63387 0.70422 -0.33164 + +15 +-1449.59 +C 2.28630 -0.01672 1.74543 +C 2.45647 0.18819 0.24836 +N 3.02934 1.49014 -0.07003 +C 2.14545 2.63690 -0.14347 +C 4.40159 1.64837 -0.08193 +O 5.22606 0.76358 0.10543 +H 1.87043 -1.00851 1.94783 +H 1.60967 0.72990 2.17299 +H 3.24576 0.06502 2.26656 +H 1.49333 0.09540 -0.26527 +H 3.11477 -0.59448 -0.14571 +H 1.36739 2.44001 -0.88623 +H 2.69495 3.53769 -0.43074 +H 1.68782 2.79964 0.83611 +H 4.71195 2.68420 -0.29806 + +15 +-1460.93 +C 2.74764 -0.97660 1.28974 +C 2.91917 -0.34509 -0.08011 +N 3.29863 1.04854 0.01392 +C 4.60549 1.43349 0.20732 +C 4.80034 2.92181 0.32202 +O 5.54346 0.64778 0.29221 +H 2.42337 -2.01728 1.19176 +H 1.99849 -0.43672 1.87870 +H 3.68677 -0.96289 1.85277 +H 1.97689 -0.38757 -0.63536 +H 3.67959 -0.88783 -0.65117 +H 2.56508 1.74348 0.05572 +H 3.89498 3.47209 0.05190 +H 5.60236 3.22935 -0.35457 +H 5.07046 3.16862 1.35202 + +15 +-1429.46 +C 1.74003 -0.95583 0.44409 +C 3.19047 -0.50940 0.34345 +N 3.25363 0.85329 -0.18636 +C 4.64654 1.30868 -0.27312 +C 4.66617 2.70112 -0.86612 +O 5.13674 3.67816 -0.28901 +H 1.68622 -1.97591 0.83800 +H 1.25424 -0.94742 -0.53758 +H 1.16925 -0.30522 1.11540 +H 3.72959 -1.19821 -0.31673 +H 3.65060 -0.55756 1.33718 +H 2.74258 1.47655 0.44307 +H 5.23350 0.66241 -0.93413 +H 5.11712 1.33793 0.71540 +H 4.24666 2.79158 -1.88312 + +14 +-1460.11 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.04016 0.00000 0.00000 +C 5.78665 -1.30329 -0.00492 +C 5.69717 1.17024 0.00842 +H 0.60599 1.02087 0.01168 +H 0.60597 -0.52055 0.87825 +H 0.60597 -0.50031 -0.88993 +H 5.10276 -2.15772 0.02696 +H 6.44445 -1.37439 0.86718 +H 6.39155 -1.39620 -0.91244 +H 5.16952 2.11943 0.01329 +H 6.78181 1.20716 0.00979 + +11 +-1111.83 +C 0.93242 0.00272 -0.00607 +C 2.42476 -0.03936 -0.00074 +N 3.19045 -1.08297 0.00136 +O 2.42922 -2.25926 -0.00141 +C 3.18734 1.18276 0.00061 +C 3.81951 2.20357 0.00154 +H 0.56957 1.03415 0.00215 +H 0.54844 -0.51418 0.87795 +H 0.55600 -0.49753 -0.90284 +H 3.11747 -2.95111 0.00035 +H 4.38957 3.10393 0.00228 + +13 +-1291.64 +C 2.14059 -0.46528 -1.60591 +C 2.57348 -0.07795 -0.21943 +O 2.29116 -0.75119 0.76710 +C 3.41781 1.13785 -0.05604 +C 3.80942 2.06437 -1.17683 +N 2.70440 2.40505 -0.29397 +H 3.01761 -0.63327 -2.23515 +H 1.50610 0.31381 -2.03423 +H 1.56383 -1.39344 -1.55927 +H 4.06394 1.11570 0.81517 +H 3.54443 1.82624 -2.19839 +H 4.71519 2.64987 -1.06860 +H 2.97666 3.09276 0.41105 + +15 +-1421.83 +C 0.91670 0.17235 0.04467 +C 2.41965 0.00940 -0.10458 +O 2.69384 -0.57858 -1.37476 +C 3.13598 1.32898 -0.03613 +C 3.98172 1.69636 1.15419 +N 4.60371 1.32114 -0.11333 +H 0.66185 0.62965 1.00545 +H 0.41640 -0.79904 -0.02848 +H 0.50698 0.79978 -0.75477 +H 2.78679 -0.68095 0.66395 +H 3.66416 -0.51994 -1.46904 +H 2.64617 2.10995 -0.60614 +H 4.09031 0.98403 1.96250 +H 4.04947 2.73817 1.44005 +H 4.94059 2.14935 -0.61073 + +17 +-1561.49 +C 1.35652 1.88508 -1.09021 +C 2.58867 1.32452 -0.40796 +O 3.65264 2.26151 -0.55599 +C 4.84283 1.81078 0.10251 +C 5.94887 2.85358 -0.09551 +N 5.60198 4.12589 0.54631 +H 0.51690 1.18866 -1.01273 +H 1.55669 2.08206 -2.14855 +H 1.06673 2.83922 -0.63762 +H 2.87000 0.37243 -0.87088 +H 2.38183 1.16021 0.65538 +H 5.15923 0.85764 -0.33650 +H 4.64260 1.66194 1.17050 +H 6.09053 3.03376 -1.16660 +H 6.89089 2.48604 0.32228 +H 4.65503 4.36921 0.24258 +H 6.21109 4.85846 0.18646 + +11 +-1151.59 +C 3.43591 -1.37978 -1.80885 +C 2.86290 -0.75239 -0.77571 +O 3.39463 0.17180 0.07709 +C 4.75740 0.55735 -0.13195 +C 5.16204 1.55020 0.87643 +N 5.50938 2.33457 1.65982 +H 2.85963 -2.09545 -2.38902 +H 4.46193 -1.22104 -2.11605 +H 1.82963 -0.93968 -0.49779 +H 4.86696 0.99547 -1.13103 +H 5.40687 -0.32214 -0.04939 + +13 +-1313.99 +C 3.38007 -1.31918 0.39707 +C 2.57623 -0.05382 0.25186 +O 1.35048 -0.05453 0.35324 +C 3.26858 1.23564 -0.01543 +C 4.59491 1.38111 -0.09175 +N 5.27143 2.54703 -0.34509 +H 4.03651 -1.24999 1.26818 +H 3.95889 -1.50563 -0.51121 +H 2.69948 -2.16315 0.54561 +H 2.60076 2.07970 -0.15282 +H 5.27407 0.54072 0.03755 +H 4.72531 3.39700 -0.21822 +H 6.19430 2.60371 0.08114 + +11 +-1178.33 +C 1.02134 0.05279 0.10977 +C 2.48009 0.00311 -0.27173 +O 2.94717 -0.97483 -0.85857 +C 3.33130 1.21160 0.02566 +C 3.29343 1.54600 1.44615 +N 3.24244 1.82426 2.57194 +H 0.56998 0.96951 -0.27811 +H 0.91492 0.00701 1.19592 +H 0.50000 -0.80242 -0.33000 +H 2.97009 2.04393 -0.58690 +H 4.36056 0.99815 -0.28249 + +17 +-1572.56 +C 3.32613 -1.09851 -1.16329 +C 2.75856 -0.23624 -0.04463 +O 3.14197 -0.79778 1.20776 +C 3.18361 1.23780 -0.12660 +C 4.69439 1.49075 -0.07331 +N 5.28823 0.98873 1.16554 +H 3.07777 -0.68914 -2.14711 +H 2.91902 -2.11372 -1.09785 +H 4.41327 -1.20078 -1.08327 +H 1.66489 -0.28293 -0.09067 +H 4.06606 -0.50079 1.36404 +H 2.71430 1.78198 0.70366 +H 2.79083 1.67207 -1.05422 +H 4.88238 2.56771 -0.14699 +H 5.19053 1.02023 -0.92799 +H 4.91269 1.52301 1.95319 +H 6.28954 1.19195 1.15733 + +13 +-1307.18 +C 0.95638 0.03247 0.34644 +C 2.43091 0.02228 -0.04098 +O 2.54640 -0.53167 -1.35179 +C 3.02739 1.43282 0.00000 +C 4.47091 1.40106 -0.01925 +N 5.62154 1.37576 -0.03459 +H 0.81566 0.39647 1.36915 +H 0.53571 -0.97641 0.27424 +H 0.37482 0.66583 -0.33322 +H 2.97042 -0.64387 0.64217 +H 1.93600 -0.06780 -1.95059 +H 2.69929 1.94726 0.91097 +H 2.66337 2.01675 -0.85363 + +13 +-1294.72 +C 1.02776 -1.69100 0.04101 +C 1.94389 -0.48896 0.16156 +O 1.13556 0.68534 0.22955 +C 1.90900 1.88537 0.37374 +C 2.56041 2.29845 -0.88094 +N 3.09711 2.62382 -1.85821 +H 1.60562 -2.61749 -0.01929 +H 0.39818 -1.60808 -0.85112 +H 0.35401 -1.75021 0.90220 +H 2.60613 -0.44294 -0.70925 +H 2.54953 -0.57444 1.07038 +H 2.64016 1.76286 1.18074 +H 1.21306 2.67031 0.68813 + +12 +-1312.57 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.00216 0.00000 0.00000 +C 6.19232 0.00000 0.00000 +C 7.63632 0.00000 0.00000 +H 0.60603 1.02055 0.01168 +H 0.60604 -0.52037 0.87796 +H 0.60603 -0.50016 -0.88966 +H 8.03029 1.02055 -0.01168 +H 8.03028 -0.52037 -0.87796 +H 8.03029 -0.50016 0.88966 + +13 +-1286.23 +C 1.90272 0.47038 -1.31074 +C 2.56424 0.26038 0.03200 +O 2.39041 -0.79174 0.65046 +N 3.31436 1.29258 0.57123 +C 4.34459 1.98214 -0.14142 +C 3.10508 2.68000 0.29576 +H 2.53063 1.03893 -1.99860 +H 0.95123 0.98696 -1.16680 +H 1.71280 -0.50494 -1.76930 +H 4.47960 1.70974 -1.17809 +H 5.25045 2.10697 0.43703 +H 3.13567 3.29917 1.18240 +H 2.34641 2.92983 -0.43164 + +13 +-1319.85 +C 1.13607 -0.04454 0.32940 +C 2.62095 -0.23746 0.16425 +O 3.12765 -1.35585 0.15623 +N 3.32495 0.94846 0.05560 +C 4.68601 1.00286 -0.09251 +C 5.34284 2.16130 -0.19067 +H 0.82007 0.95264 0.01118 +H 0.87204 -0.18573 1.38053 +H 0.60950 -0.77989 -0.28519 +H 2.81388 1.82189 0.09191 +H 5.21280 0.05045 -0.12633 +H 4.84097 3.12187 -0.15923 +H 6.42169 2.16570 -0.30698 + +15 +-1404.28 +C 0.69292 -0.29494 0.24998 +C 2.08807 -0.85890 0.07211 +O 2.96962 0.21085 -0.26704 +N 4.25985 -0.31419 -0.43452 +C 5.05905 0.64951 -0.75102 +C 6.51161 0.39247 -0.99690 +H -0.01681 -1.08453 0.51249 +H 0.35422 0.19329 -0.66990 +H 0.68186 0.46642 1.03705 +H 2.09173 -1.60462 -0.73060 +H 2.42441 -1.32943 1.00265 +H 4.70941 1.69202 -0.85476 +H 6.75177 -0.66433 -0.85791 +H 7.10064 0.99805 -0.30347 +H 6.75558 0.69378 -2.01883 + +15 +-1412.01 +C 1.18659 -0.11109 -0.01148 +N 2.64675 -0.09635 -0.04297 +C 3.20512 -0.58388 -1.30012 +C 3.19301 0.89370 -0.97029 +C 4.45932 1.60369 -0.62268 +O 5.15609 1.92730 -1.81918 +H 0.82859 0.63391 0.70616 +H 0.83821 -1.09217 0.32655 +H 0.71182 0.09852 -0.97754 +H 2.52810 -0.94867 -2.06370 +H 4.13530 -1.13246 -1.21414 +H 2.50559 1.53534 -1.51053 +H 5.11889 1.00518 0.01419 +H 4.23392 2.53669 -0.09775 +H 5.44423 1.08529 -2.20966 + +13 +-1279.99 +C 1.11048 0.02691 -0.14706 +N 2.55886 -0.01422 0.04220 +C 3.25596 -0.75260 -1.00489 +C 3.29316 0.75694 -0.96484 +C 4.50176 1.44262 -0.45979 +O 5.35529 1.85741 -1.23485 +H 0.70023 0.90763 0.35838 +H 0.65626 -0.85887 0.30816 +H 0.79251 0.06480 -1.19668 +H 2.67557 -1.23318 -1.78342 +H 4.13932 -1.29878 -0.69493 +H 2.73193 1.29973 -1.71623 +H 4.59038 1.57296 0.63267 + +13 +-1311.86 +C 1.18158 -0.03460 0.26098 +N 2.61640 -0.05578 0.29685 +C 3.48520 1.06912 -0.07653 +C 4.51724 0.01985 -0.53078 +C 3.34413 -0.96782 -0.41267 +O 3.06912 -2.06491 -0.83503 +H 0.79745 -1.03602 0.47472 +H 0.84640 0.26350 -0.73701 +H 0.81688 0.67295 1.00908 +H 3.78467 1.68404 0.77527 +H 3.06711 1.69192 -0.87353 +H 4.90138 0.14953 -1.54434 +H 5.33185 -0.18019 0.16998 + +13 +-1286.29 +C 1.05962 -0.00562 0.13359 +N 2.51153 0.03389 -0.01480 +C 3.09391 1.08191 0.84713 +C 4.01151 -0.01748 1.40242 +O 4.98532 -0.03952 2.12801 +C 3.13970 -1.08216 0.72016 +H 0.65125 -0.86443 -0.41018 +H 0.61416 0.89505 -0.30276 +H 0.73101 -0.07620 1.17750 +H 2.44286 1.51891 1.61112 +H 3.61866 1.87206 0.30512 +H 3.69589 -1.78076 0.09070 +H 2.50949 -1.63280 1.42616 + +15 +-1411.62 +C 1.05991 -0.00218 0.07239 +N 2.51471 0.02271 -0.02993 +C 3.08728 1.02402 0.91175 +C 4.18949 -0.01770 1.23834 +O 5.38772 0.03918 0.42774 +C 3.11579 -1.05145 0.80813 +H 0.66273 -0.85941 -0.48238 +H 0.63923 0.90190 -0.38125 +H 0.69004 -0.06620 1.10304 +H 2.46592 1.29098 1.77616 +H 3.43713 1.94306 0.43202 +H 4.46325 -0.06654 2.29693 +H 5.03843 0.07923 -0.48261 +H 3.49007 -1.90829 0.23982 +H 2.50354 -1.42014 1.64108 + +15 +-1414.65 +C 2.88758 -1.16089 -0.47807 +N 2.34447 0.06492 0.09240 +C 3.35841 1.12515 0.18533 +C 3.56321 2.05231 -0.97887 +C 2.91128 2.56211 0.27042 +O 3.72298 3.41836 1.08817 +H 2.09830 -1.91628 -0.54327 +H 3.69485 -1.56520 0.14134 +H 3.26809 -0.99017 -1.49044 +H 1.97316 -0.13788 1.02104 +H 4.23831 0.87029 0.77350 +H 2.94005 1.92017 -1.85495 +H 4.57674 2.36627 -1.19596 +H 1.84402 2.75748 0.23806 +H 3.61882 4.34783 0.82148 + +15 +-1406.71 +C 2.21387 -0.49288 -1.34189 +N 2.32434 0.08864 -0.00817 +C 3.18684 1.28010 -0.06523 +C 2.38018 2.52988 -0.44917 +O 2.82475 3.21832 0.75333 +C 3.25165 1.94769 1.31765 +H 1.55107 -1.36337 -1.30518 +H 3.18818 -0.82674 -1.71435 +H 1.78323 0.21683 -2.05583 +H 2.66608 -0.62900 0.63144 +H 4.15762 1.16451 -0.55685 +H 1.28838 2.44509 -0.46632 +H 2.72391 3.03963 -1.35360 +H 4.25412 2.01717 1.74958 +H 2.54550 1.60553 2.08188 + +14 +-1455.92 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.07816 0.00000 0.00000 +C 5.59469 1.40972 -0.01835 +C 6.36080 1.95204 0.93811 +H 0.60602 1.02089 0.01169 +H 0.60593 -0.52052 0.87825 +H 0.60593 -0.50027 -0.88994 +H 5.45923 -0.52280 -0.88463 +H 5.45698 -0.54224 0.87408 +H 5.32486 2.01578 -0.88141 +H 6.65812 1.39127 1.81882 +H 6.70126 2.98010 0.85936 + +15 +-1408.96 +C 1.19389 -0.19561 -0.30753 +N 2.64063 -0.10185 -0.15959 +C 3.04911 1.28674 0.05286 +C 4.52883 1.31078 0.25896 +C 5.48490 1.46329 -0.89528 +O 5.15132 2.56823 -0.04255 +H 0.90948 -1.24267 -0.45099 +H 0.84216 0.37096 -1.17601 +H 0.67866 0.16538 0.58860 +H 3.08273 -0.45342 -1.00808 +H 2.56560 1.69607 0.94699 +H 2.76277 1.90771 -0.80480 +H 4.85173 0.78950 1.15039 +H 5.09339 1.47520 -1.90445 +H 6.47638 1.03911 -0.79747 + +17 +-1564.59 +C 1.50643 -0.41265 0.62195 +N 2.94387 -0.33367 0.38548 +C 3.34510 1.04392 0.07918 +C 4.86027 1.14364 -0.13932 +C 5.67292 0.78840 1.10313 +O 5.53235 -0.58774 1.43199 +H 1.23180 -1.44683 0.85278 +H 0.93685 -0.10139 -0.26028 +H 1.21072 0.20540 1.47659 +H 3.17380 -0.92957 -0.41391 +H 3.05884 1.71184 0.89976 +H 2.83524 1.38900 -0.82822 +H 5.10217 2.17077 -0.43851 +H 5.14928 0.48448 -0.96852 +H 5.36115 1.38657 1.96451 +H 6.73482 0.97925 0.92367 +H 4.56838 -0.77468 1.38916 + +13 +-1310.11 +C 0.99728 0.10410 -0.12911 +N 2.45062 0.07082 -0.04160 +C 3.15224 -1.12073 -0.13074 +C 2.61359 -2.33307 -0.30001 +C 3.12192 1.27741 0.13636 +O 2.61464 2.38878 0.22954 +H 0.60785 1.12242 -0.04293 +H 0.57244 -0.49372 0.68354 +H 0.68368 -0.30028 -1.09679 +H 4.23584 -1.04232 -0.05395 +H 1.54703 -2.50390 -0.38594 +H 3.25301 -3.20898 -0.35777 +H 4.21673 1.15242 0.19119 + +17 +-1557.42 +C 1.01608 -0.67313 0.53435 +N 2.22427 -0.10797 -0.07307 +C 2.89742 -1.13923 -0.87037 +C 1.91154 1.05697 -0.93472 +C 1.41591 2.26841 -0.13070 +O 2.31371 2.54043 0.94454 +H 0.55727 0.03357 1.23310 +H 1.26319 -1.56330 1.12568 +H 0.26905 -0.95742 -0.21592 +H 3.16825 -1.99682 -0.24294 +H 3.83398 -0.75359 -1.29009 +H 2.27103 -1.49883 -1.69478 +H 1.18598 0.80049 -1.71619 +H 2.83871 1.36702 -1.43307 +H 0.41844 2.09827 0.28612 +H 1.36713 3.15662 -0.76893 +H 2.64864 1.66088 1.21634 + +15 +-1451.06 +C 0.95169 -0.09428 0.02438 +N 2.39990 0.00982 0.11190 +C 3.13687 -1.24069 0.03508 +C 3.10702 1.20022 -0.01209 +C 2.30544 2.47749 -0.04192 +O 4.33440 1.24372 -0.09121 +H 0.45261 0.83539 0.30183 +H 0.60604 -0.88409 0.69783 +H 0.68436 -0.34821 -1.00565 +H 2.72791 -1.94437 0.76620 +H 4.20111 -1.10166 0.24305 +H 3.02295 -1.65121 -0.97259 +H 1.61643 2.47462 -0.89074 +H 2.98442 3.32749 -0.16010 +H 1.76248 2.60386 0.89814 + +15 +-1422.95 +C 1.11147 -0.36074 0.26259 +N 2.34933 -0.28786 -0.51980 +C 2.31900 -1.30380 -1.57946 +C 2.49737 1.06665 -1.08869 +C 3.87605 1.23501 -1.68881 +O 4.07523 1.65688 -2.82611 +H 1.13429 0.36137 1.08636 +H 1.00208 -1.35114 0.71868 +H 0.22322 -0.16092 -0.34779 +H 2.19438 -2.30309 -1.14710 +H 3.26423 -1.32491 -2.13176 +H 1.50409 -1.13410 -2.29256 +H 2.41914 1.82080 -0.29655 +H 1.73544 1.28120 -1.84728 +H 4.72113 1.00647 -1.01602 + +13 +-1303.4 +C 1.01231 -0.03376 -0.28151 +N 2.44551 0.00264 -0.08515 +C 3.19432 1.15091 -0.01294 +C 4.52680 1.22886 -0.07931 +C 5.19638 2.53872 0.01784 +O 6.41429 2.64083 -0.06431 +H 0.65170 -1.06198 -0.18642 +H 0.75227 0.33274 -1.27921 +H 0.50060 0.57791 0.46761 +H 2.94969 -0.83694 -0.36404 +H 2.58590 2.04548 0.11597 +H 5.16567 0.36442 -0.20179 +H 4.54348 3.41480 0.16507 + +17 +-1562.62 +C 3.86388 0.75134 2.69987 +N 3.51783 0.47529 1.31057 +C 3.57300 1.65137 0.41278 +C 2.60106 2.76585 0.79535 +C 5.01024 2.18524 0.24403 +O 5.88708 1.10551 -0.07180 +H 3.79682 -0.17924 3.27385 +H 3.17911 1.46818 3.16302 +H 4.89123 1.11311 2.80225 +H 2.57090 0.09328 1.28383 +H 3.26459 1.26810 -0.56922 +H 2.89006 3.26008 1.72795 +H 1.58449 2.37608 0.91271 +H 2.57285 3.53068 0.01181 +H 5.37557 2.66941 1.15497 +H 5.06075 2.91376 -0.57119 +H 5.50796 0.33403 0.39809 + +15 +-1430.54 +C 2.70133 -0.80219 -0.98028 +N 2.51884 -0.00366 0.22677 +C 3.00478 1.37803 0.06443 +C 2.52319 2.21510 1.24459 +C 4.53186 1.44769 0.03240 +O 5.28451 0.51184 0.29213 +H 2.32646 -1.81453 -0.80255 +H 3.75371 -0.88870 -1.26995 +H 2.13536 -0.38552 -1.82108 +H 3.05582 -0.44238 0.97880 +H 2.62477 1.81384 -0.86575 +H 2.85367 1.79053 2.19982 +H 1.43008 2.28085 1.26063 +H 2.92213 3.23547 1.19047 +H 4.94497 2.43537 -0.22859 + +17 +-1562.96 +C 1.43741 -0.25090 -0.29760 +N 2.83791 0.01246 -0.61229 +C 3.31149 1.20912 0.10668 +C 4.82463 1.43464 -0.08563 +C 5.67563 0.38248 0.61569 +O 5.14011 1.43339 -1.48115 +H 1.09958 -1.13093 -0.85325 +H 0.79717 0.59194 -0.57946 +H 1.30410 -0.46250 0.76808 +H 2.90542 0.20412 -1.61321 +H 3.09429 1.12904 1.17872 +H 2.77510 2.08277 -0.28409 +H 5.08680 2.42367 0.30555 +H 5.49534 -0.61850 0.20903 +H 5.47753 0.36509 1.69174 +H 6.73959 0.59344 0.46117 +H 4.99939 0.51780 -1.78123 + +12 +-1297.64 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.07816 0.00000 0.00000 +C 5.56018 1.36117 0.00000 +C 5.95746 2.48307 0.00000 +H 0.60602 1.02089 0.01168 +H 0.60592 -0.52051 0.87826 +H 0.60592 -0.50028 -0.88994 +H 5.45588 -0.53459 -0.87854 +H 5.45588 -0.53459 0.87854 +H 6.30709 3.48887 0.00000 + +15 +-1434.93 +C 1.70248 -0.46444 1.16372 +N 2.93471 -0.36234 0.39358 +C 3.37660 1.03428 0.30398 +C 4.64565 1.09352 -0.53480 +C 5.95221 0.90492 0.19062 +O 4.60336 1.22919 -1.75930 +H 1.38651 -1.51085 1.20749 +H 0.89280 0.11353 0.70698 +H 1.85179 -0.12171 2.19242 +H 2.76291 -0.70396 -0.55584 +H 3.58821 1.45302 1.29372 +H 2.62119 1.66467 -0.17834 +H 6.05068 1.66285 0.97157 +H 6.78227 1.01808 -0.51207 +H 5.98982 -0.09534 0.62818 + +15 +-1429.78 +C 1.02328 -0.04975 -0.02696 +N 2.48152 -0.01290 -0.02358 +C 2.96450 1.37332 -0.04076 +C 4.48730 1.39055 0.01302 +C 5.03152 2.79484 -0.00013 +O 4.34989 3.80788 -0.12020 +H 0.68664 -1.09035 -0.00620 +H 0.61313 0.41965 -0.92654 +H 0.61243 0.44741 0.85715 +H 2.82432 -0.50318 -0.84984 +H 2.56455 1.92038 0.82241 +H 2.61634 1.88368 -0.94755 +H 4.91584 0.86197 -0.84579 +H 4.84670 0.90611 0.92823 +H 6.12922 2.86936 0.08955 + +17 +-1552.49 +C 1.20903 -0.18723 0.84043 +N 2.63621 -0.03983 0.60170 +C 2.97409 1.34679 0.25270 +C 4.45267 1.45754 -0.14540 +O 4.67317 0.72604 -1.35688 +C 6.03534 0.78711 -1.75717 +H 0.98675 -1.22744 1.09910 +H 0.62132 0.07131 -0.04684 +H 0.88269 0.43707 1.67948 +H 2.91831 -0.63086 -0.18402 +H 2.78214 2.00203 1.10939 +H 2.35644 1.67759 -0.59098 +H 5.09485 1.06227 0.65118 +H 4.70425 2.51133 -0.31234 +H 6.15122 0.20799 -2.67752 +H 6.68211 0.35343 -0.98793 +H 6.32924 1.82238 -1.95678 + +13 +-1314.44 +C 1.15926 -0.29929 -0.19708 +N 2.59066 -0.13919 -0.19298 +C 3.16314 1.03021 0.24217 +O 2.53451 1.98696 0.67436 +C 4.64443 1.02335 0.12919 +C 5.35726 2.09664 0.49207 +H 0.92247 -1.33526 -0.45003 +H 0.72789 0.37485 -0.94210 +H 0.75775 -0.05394 0.79008 +H 3.16119 -0.87024 -0.59287 +H 5.13493 0.13615 -0.24738 +H 4.87638 2.99441 0.87387 +H 6.43923 2.10097 0.41553 + +11 +-1150.82 +C 0.96496 -0.11269 0.00516 +N 2.39024 0.09535 -0.00222 +C 3.02365 1.30756 0.00096 +O 4.24614 1.38989 -0.00245 +C 2.22513 2.51219 0.00875 +C 1.56660 3.51807 0.01524 +H 0.76896 -1.18732 -0.00557 +H 0.52435 0.35377 -0.87995 +H 0.53731 0.33362 0.90689 +H 3.01560 -0.70023 -0.00483 +H 0.99419 4.41572 0.02096 + +13 +-1248.65 +C 2.68686 0.87665 -1.26891 +N 3.86067 1.18946 -0.83605 +O 4.78929 0.30618 -1.39810 +C 6.08093 0.71278 -0.90885 +C 7.25533 0.26479 -1.73506 +C 6.83149 1.70460 -1.75483 +H 1.80980 1.45588 -0.94272 +H 2.50525 0.04098 -1.96528 +H 6.22158 0.75361 0.16643 +H 7.05856 -0.33517 -2.61537 +H 8.16974 0.00988 -1.21361 +H 7.45047 2.43057 -1.24241 +H 6.33748 2.08368 -2.64142 + +11 +-1093.04 +C 1.22966 -0.23649 -0.69992 +N 2.47412 -0.22670 -0.36207 +O 2.92660 1.10541 -0.37275 +C 4.30856 1.12713 0.00000 +C 4.79058 2.48831 0.00000 +C 5.18787 3.61020 0.00000 +H 0.68240 -1.19177 -0.75229 +H 0.66551 0.67823 -0.94618 +H 4.87799 0.51864 -0.71173 +H 4.41408 0.68333 0.99650 +H 5.53936 4.61618 -0.00127 + +15 +-1409.64 +C 2.43670 -0.92533 -0.73461 +O 2.04573 0.32172 -0.17682 +C 3.16233 1.20527 0.04810 +C 3.46096 2.18623 -1.05011 +C 2.80229 2.66168 0.21020 +N 3.54995 3.51957 1.13196 +H 1.54041 -1.53157 -0.89050 +H 3.10491 -1.45409 -0.04821 +H 2.93148 -0.77330 -1.69864 +H 3.99469 0.83094 0.63560 +H 2.85426 2.15044 -1.94738 +H 4.49551 2.45157 -1.22817 +H 1.74572 2.91161 0.13270 +H 4.51956 3.22075 1.22226 +H 3.14952 3.46002 2.06837 + +15 +-1405.02 +C 2.06476 -0.50594 -1.36969 +O 2.29358 0.03791 -0.07843 +C 3.07856 1.25149 -0.04192 +C 2.38814 2.56512 -0.47158 +N 3.05897 3.26047 0.65190 +C 3.19816 1.94920 1.33098 +H 1.47885 -1.42250 -1.26298 +H 3.01698 -0.74758 -1.85068 +H 1.50405 0.20333 -1.98507 +H 4.05827 1.10279 -0.51679 +H 1.29493 2.55505 -0.38921 +H 2.66094 2.93728 -1.46344 +H 3.95526 3.67425 0.39345 +H 4.15015 1.80641 1.85055 +H 2.38138 1.72893 2.02819 + +15 +-1407.21 +C 1.39161 -0.23253 -0.67803 +O 2.78833 0.01503 -0.59912 +C 3.06325 1.22514 0.10472 +C 4.54665 1.40680 0.15873 +C 5.27174 2.08322 -0.97424 +N 5.11629 2.74590 0.31922 +H 1.23658 -1.16529 -1.22815 +H 0.88703 0.57706 -1.21526 +H 0.96447 -0.34367 0.32393 +H 2.66971 1.15311 1.12463 +H 2.57616 2.06503 -0.40406 +H 5.04361 0.59810 0.68134 +H 4.69146 2.49138 -1.79252 +H 6.26457 1.73689 -1.23158 +H 5.98734 2.70545 0.85204 + +18 +-1753.91 +C 2.68619 -1.04124 1.26129 +C 3.25474 -0.41997 -0.00457 +C 3.15610 1.07859 0.02864 +C 4.21522 1.90039 -0.03573 +C 4.11590 3.39866 -0.01363 +C 4.85875 3.98617 1.17592 +H 2.76469 -2.13212 1.21424 +H 1.62890 -0.78471 1.38902 +H 3.22951 -0.70038 2.14882 +H 2.69900 -0.78908 -0.87335 +H 4.29487 -0.74184 -0.12876 +H 2.15317 1.49677 0.10015 +H 5.21678 1.48246 -0.11882 +H 3.06938 3.72290 0.01854 +H 4.54498 3.79297 -0.94191 +H 4.44023 3.62482 2.12166 +H 4.78229 5.07808 1.16714 +H 5.92123 3.72213 1.15026 + +17 +-1558.01 +C 1.09129 1.63832 1.37807 +O 2.49387 1.83148 1.24394 +C 2.97849 1.31869 0.00354 +C 4.48923 1.51322 -0.07312 +C 4.87545 2.99026 -0.02604 +N 6.32085 3.14053 -0.18626 +H 0.77497 2.06872 2.33150 +H 0.85146 0.57093 1.37894 +H 0.55481 2.14483 0.56997 +H 2.48569 1.83705 -0.82740 +H 2.74697 0.24927 -0.06276 +H 4.85934 1.05663 -0.99891 +H 4.96315 0.99088 0.76740 +H 4.57176 3.43955 0.92563 +H 4.37228 3.53805 -0.82997 +H 6.79387 2.66439 0.58161 +H 6.56345 4.12659 -0.09563 + +15 +-1419.65 +C 3.48402 -1.20134 -0.18647 +O 2.55822 -0.12076 -0.15416 +C 3.07499 1.13694 -0.01802 +C 4.35911 1.52362 0.03117 +C 4.78492 2.94429 0.19759 +N 5.67243 3.04669 1.34781 +H 2.91522 -2.12927 -0.29554 +H 4.04788 -1.25865 0.75040 +H 4.15946 -1.11671 -1.04470 +H 2.25292 1.84307 0.05252 +H 5.16494 0.80228 -0.05917 +H 3.92844 3.61299 0.33379 +H 5.32077 3.26805 -0.70024 +H 5.15170 2.79025 2.18677 +H 5.94119 4.02173 1.47311 + +11 +-1159.43 +C 1.17595 -0.03631 -0.59017 +O 2.53286 -0.09860 -0.15632 +C 3.13877 1.12927 -0.14486 +C 4.45648 1.25495 0.04020 +C 5.09491 2.52061 0.06134 +N 5.61365 3.55789 0.07676 +H 0.77463 -1.05374 -0.59797 +H 1.11128 0.36802 -1.60610 +H 0.57546 0.56559 0.10031 +H 2.47885 1.97728 -0.28275 +H 5.07452 0.37584 0.18012 + +15 +-1420.3 +C 1.37188 -0.07422 -0.21825 +O 2.74471 0.18224 0.05394 +C 3.17665 1.49420 0.01432 +C 2.39963 2.57106 -0.19741 +C 4.66266 1.63398 0.25716 +N 5.43247 0.97754 -0.79778 +H 1.21662 -1.15629 -0.17461 +H 1.10055 0.26411 -1.22359 +H 0.73046 0.38826 0.53875 +H 1.33281 2.51046 -0.37045 +H 2.83042 3.56779 -0.21528 +H 4.90762 1.17794 1.22369 +H 4.96419 2.68527 0.31127 +H 5.07830 0.02374 -0.88234 +H 6.40003 0.89390 -0.49471 + +11 +-1153.89 +C 1.04820 -0.13062 -0.21598 +O 2.46867 -0.06211 -0.20085 +C 3.06150 1.16827 0.00000 +C 2.40799 2.32896 0.18884 +C 4.46750 1.16827 0.00000 +N 5.61851 1.16827 0.00000 +H 0.76402 -1.17308 -0.38647 +H 0.63572 0.46874 -1.03385 +H 0.63065 0.17881 0.74743 +H 1.32828 2.40771 0.20149 +H 2.95304 3.25819 0.34024 + +17 +-1559.8 +C 1.87093 -0.39292 1.08810 +O 3.13520 0.25651 1.13525 +C 3.15599 1.51760 0.44152 +C 2.41627 2.58604 1.24211 +C 4.63345 1.92430 0.26331 +N 5.35631 0.94783 -0.56206 +H 1.99310 -1.40193 1.48945 +H 1.50736 -0.47033 0.06009 +H 1.14370 0.13375 1.71039 +H 2.69339 1.40278 -0.54734 +H 2.79026 2.63399 2.27033 +H 1.34624 2.36199 1.30324 +H 2.52379 3.57238 0.78016 +H 5.12356 1.97051 1.24275 +H 4.70950 2.90969 -0.20687 +H 5.15369 0.02150 -0.17542 +H 6.35848 1.08966 -0.44419 + +13 +-1292.28 +C 1.13021 -0.25268 -0.22795 +O 2.39984 0.03389 0.34247 +C 2.89401 1.33855 0.00000 +C 2.36523 2.35600 1.00860 +C 4.33801 1.33855 0.00000 +N 5.48902 1.33855 0.00000 +H 0.83481 -1.25854 0.08320 +H 1.18711 -0.23098 -1.31995 +H 0.37343 0.45384 0.12456 +H 2.54510 1.61104 -1.00407 +H 2.64757 2.07867 2.03102 +H 1.27192 2.40174 0.98646 +H 2.75295 3.36009 0.80599 + +17 +-1559.47 +C 2.17185 2.45733 -2.24394 +O 3.43290 2.20802 -1.63611 +C 3.28818 1.47782 -0.41027 +C 4.67003 1.25282 0.23574 +C 5.59938 0.47118 -0.69347 +N 5.28632 2.54183 0.58196 +H 2.34092 3.01258 -3.17020 +H 1.54116 3.06019 -1.58469 +H 1.67209 1.51487 -2.48750 +H 2.81516 0.51099 -0.62126 +H 2.64168 2.04001 0.27485 +H 4.53424 0.68036 1.15958 +H 5.81687 1.02257 -1.61555 +H 5.14814 -0.48765 -0.97315 +H 6.55435 0.25556 -0.20021 +H 5.22574 3.14030 -0.24635 +H 6.27995 2.41338 0.76242 + +13 +-1296.55 +C 1.00499 -0.03231 0.00590 +O 2.42682 0.01608 -0.00099 +C 2.90888 1.36107 0.00304 +C 4.43077 1.33089 -0.00537 +C 4.97520 2.68980 -0.00189 +N 5.39581 3.77110 0.00093 +H 0.69646 -1.08111 0.00270 +H 0.60141 0.45411 -0.88730 +H 0.61034 0.44601 0.90743 +H 2.54047 1.87740 0.89812 +H 2.53081 1.88623 -0.88282 +H 4.78407 0.78010 -0.88495 +H 4.79358 0.77178 0.86503 + +15 +-1405.97 +C 1.61590 -0.29958 -0.71808 +O 3.02002 -0.18493 -0.51865 +N 3.32062 1.16058 -0.26048 +C 4.59218 1.32557 -0.05248 +C 5.61046 0.21307 -0.09369 +C 5.09724 2.71998 0.20930 +H 1.38006 -1.34753 -0.91806 +H 1.30466 0.30273 -1.57702 +H 1.07840 0.01784 0.18071 +H 5.27427 -0.63348 0.51106 +H 6.56828 0.56150 0.30287 +H 5.75208 -0.10768 -1.12933 +H 4.27089 3.43631 0.22248 +H 5.80254 3.00172 -0.57768 +H 5.60732 2.74557 1.17623 + +18 +-1755.73 +C 2.25106 -0.66224 1.43173 +C 2.67489 -0.19169 0.04972 +C 3.18406 1.22174 0.08437 +C 4.46204 1.64056 0.00202 +C 5.66301 0.74119 -0.09779 +C 4.79014 3.11112 0.01922 +H 1.85319 -1.68056 1.37846 +H 1.47151 -0.01666 1.84967 +H 3.09915 -0.66617 2.12439 +H 1.81219 -0.22996 -0.62655 +H 3.41174 -0.88510 -0.36596 +H 2.39804 1.97246 0.17121 +H 5.42383 -0.31787 0.02053 +H 6.38613 0.99197 0.68581 +H 6.15011 0.87053 -1.06973 +H 3.89387 3.73685 0.08422 +H 5.32400 3.39003 -0.89514 +H 5.42440 3.34839 0.87943 + +13 +-1259.54 +C 5.96860 -0.82877 -0.01742 +O 5.75686 0.36339 0.72940 +N 5.19557 1.32556 -0.12392 +C 5.00080 2.41195 0.54850 +C 4.41561 3.61226 -0.07899 +C 4.22519 4.72368 0.63959 +H 6.39280 -1.58368 0.64959 +H 6.67281 -0.64351 -0.83426 +H 5.01934 -1.20189 -0.41404 +H 5.26244 2.48975 1.61909 +H 4.15493 3.54516 -1.12879 +H 4.48677 4.78875 1.69127 +H 3.79463 5.60713 0.17786 + +11 +-1097.08 +C 1.40774 -0.23516 -0.59617 +O 2.79198 -0.20495 -0.26696 +N 3.21939 1.13208 -0.27998 +C 4.46928 1.16446 0.01685 +C 4.99688 2.49877 0.02809 +C 5.44340 3.61395 0.03881 +H 1.07290 -1.27568 -0.58659 +H 1.24711 0.17819 -1.59665 +H 0.83011 0.32841 0.14298 +H 5.11218 0.30095 0.24554 +H 5.82909 4.60684 0.04551 + +15 +-1423.42 +N 1.05163 -0.09266 -0.05555 +C 2.50927 -0.05231 -0.03844 +C 3.25622 -0.64273 -1.20161 +C 3.22266 0.85139 -1.00779 +C 4.44780 1.58882 -0.58817 +O 5.23616 1.87439 -1.73424 +H 0.65794 0.64318 0.53040 +H 0.70594 -0.97369 0.32405 +H 2.95758 -0.18505 0.94407 +H 2.68421 -1.05408 -2.02595 +H 4.17361 -1.17906 -0.99001 +H 2.62008 1.43667 -1.69429 +H 5.05843 1.01600 0.11739 +H 4.17680 2.53684 -0.11448 +H 5.35709 1.03486 -2.20939 + +15 +-1421.68 +N 1.03883 0.03251 0.07961 +C 2.48903 0.03841 -0.06595 +C 3.10040 1.05969 0.91358 +C 4.15916 -0.01522 1.25178 +C 3.11630 -1.07945 0.82300 +O 3.62033 -2.24134 0.13398 +H 0.60109 -0.81223 -0.28838 +H 0.57503 0.81430 -0.37946 +H 2.86270 0.08320 -1.09354 +H 2.47641 1.33225 1.77428 +H 3.49186 1.97468 0.45998 +H 5.05138 0.02177 0.61674 +H 4.46904 -0.05114 2.29922 +H 2.48677 -1.39494 1.66649 +H 4.19209 -1.89558 -0.57219 + +11 +-1180.38 +N 1.03742 -0.03176 -0.12131 +C 2.36564 0.09778 -0.06524 +C 3.19878 1.18930 -0.02356 +C 4.51861 0.67514 0.02866 +C 4.39401 -0.69477 0.01806 +O 3.08386 -1.05116 -0.03663 +H 0.43375 0.74479 0.12123 +H 0.64399 -0.94753 0.06807 +H 2.89527 2.22568 -0.03537 +H 5.44353 1.23249 0.06659 +H 5.09924 -1.51330 0.04195 + +11 +-1174.72 +N 0.98316 0.02514 -0.00889 +C 2.32306 -0.00678 -0.00204 +C 3.16931 1.07371 0.00203 +O 4.46333 0.65310 0.00888 +C 4.43147 -0.70624 0.00882 +C 3.13110 -1.16035 0.00213 +H 0.45390 0.89131 -0.00058 +H 0.41446 -0.81517 -0.00052 +H 3.02742 2.14462 0.00093 +H 5.39538 -1.19502 0.01375 +H 2.82030 -2.19416 0.00042 + +15 +-1435.56 +N 0.98716 0.01978 -0.04186 +C 2.44192 0.00916 0.02582 +C 2.99973 1.11849 0.89069 +C 4.40544 0.61895 1.15709 +O 4.34606 -0.81420 1.18069 +C 3.05434 -1.21775 0.69573 +H 0.66382 -0.74157 -0.63778 +H 0.66851 0.88365 -0.47926 +H 2.85174 0.10645 -0.98753 +H 2.44877 1.18877 1.83803 +H 2.98222 2.10325 0.41402 +H 5.08764 0.91119 0.35158 +H 4.80800 0.98737 2.10500 +H 3.16525 -2.06079 0.00643 +H 2.46641 -1.55054 1.55945 + +15 +-1419.64 +N 1.02232 0.00856 0.14495 +C 2.46004 0.02517 -0.08037 +C 3.10903 1.06602 0.85146 +C 4.14770 -0.01596 1.23229 +O 5.40514 0.01830 0.52519 +C 3.12120 -1.07681 0.76954 +H 0.54739 -0.78789 -0.27992 +H 0.54053 0.83725 -0.20278 +H 2.78151 0.06733 -1.12525 +H 2.50657 1.39869 1.70586 +H 3.51337 1.94853 0.34667 +H 4.34837 -0.05577 2.30864 +H 5.18010 0.05091 -0.41958 +H 3.53497 -1.91362 0.19889 +H 2.52268 -1.48053 1.59565 + +15 +-1423.25 +N 0.82619 0.21045 -0.20682 +C 2.27232 0.08622 0.09065 +C 2.61756 0.06585 1.57223 +O 1.73027 -0.82859 2.23487 +C 3.09853 -0.77256 -0.83705 +C 3.25261 0.72149 -0.86352 +H 0.64687 0.07498 -1.20231 +H 0.50909 1.15965 -0.00116 +H 2.48288 1.06331 2.00171 +H 3.64550 -0.25855 1.75853 +H 0.92471 -0.82724 1.67869 +H 2.61183 -1.25317 -1.67789 +H 3.90384 -1.36257 -0.41286 +H 4.16909 1.14031 -0.46238 +H 2.87512 1.25361 -1.72894 + +13 +-1295.84 +N 0.98560 0.03015 -0.13254 +C 2.43746 0.03051 -0.00301 +C 3.01147 -1.22619 0.68739 +O 3.67806 -0.83432 1.90777 +C 3.54638 0.53522 1.93482 +C 2.88026 1.08929 0.92841 +H 0.69051 -0.76618 -0.69228 +H 0.69188 0.86379 -0.63655 +H 2.89033 0.15661 -0.99231 +H 3.74631 -1.72094 0.04214 +H 2.23821 -1.96364 0.93579 +H 3.99493 1.01763 2.78748 +H 2.69302 2.14305 0.81301 + +16 +-1614.03 +C 2.12512 -0.77499 -1.16751 +C 2.88917 -0.25384 0.03958 +C 3.01430 1.24182 0.00540 +C 4.18916 1.88954 -0.04439 +C 4.28628 3.32896 -0.06891 +C 5.45477 3.97896 -0.11744 +H 2.03303 -1.86455 -1.11465 +H 2.64055 -0.52383 -2.10055 +H 1.11541 -0.35293 -1.21116 +H 3.87527 -0.73131 0.07561 +H 2.36149 -0.54090 0.95616 +H 2.08338 1.80344 0.03467 +H 5.11773 1.32361 -0.06814 +H 3.36250 3.90318 -0.04600 +H 6.40617 3.45739 -0.14175 +H 5.48051 5.06399 -0.13401 + +15 +-1416.38 +N 2.98094 -0.99902 -0.54457 +C 2.34020 0.09552 0.16857 +C 3.28210 1.25447 0.19213 +C 3.43551 2.14531 -1.01490 +C 2.73962 2.65922 0.21434 +O 3.46811 3.59564 1.01846 +H 2.35256 -1.80008 -0.55865 +H 3.80787 -1.29887 -0.03116 +H 2.09890 -0.21268 1.19217 +H 1.40022 0.35256 -0.33391 +H 4.16274 1.04874 0.78833 +H 2.82993 1.93046 -1.88892 +H 4.42675 2.50952 -1.25207 +H 1.66373 2.79339 0.15574 +H 4.42359 3.57051 0.84088 + +15 +-1418.68 +N 2.04332 -0.42600 -1.31148 +C 2.42671 0.11924 -0.00574 +C 3.26040 1.38864 -0.15954 +C 2.53413 2.65963 -0.62291 +C 3.08136 3.27705 0.65845 +O 3.54089 1.99040 1.13677 +H 1.46033 -1.25022 -1.16354 +H 2.87746 -0.76271 -1.79251 +H 2.99701 -0.63812 0.54254 +H 1.51858 0.32678 0.57114 +H 4.20437 1.20630 -0.69085 +H 1.44332 2.59403 -0.65981 +H 2.91202 3.09945 -1.54897 +H 3.91604 3.97177 0.52700 +H 2.33199 3.71370 1.32406 + +11 +-1151.67 +N 1.01379 -0.20423 0.31822 +C 2.16010 -0.09455 0.16618 +C 3.58410 0.08562 -0.03431 +C 4.26581 1.12969 0.85849 +C 5.20975 -0.00681 1.23864 +O 4.36017 -0.98162 0.58721 +H 3.85870 0.17242 -1.09285 +H 3.66864 1.51227 1.69182 +H 4.73289 1.96294 0.32741 +H 6.20010 0.02777 0.77488 +H 5.30365 -0.19911 2.31060 + +15 +-1416.05 +N 2.24766 -0.45003 -1.39696 +C 2.38551 0.04251 -0.02945 +C 3.16817 1.34077 -0.01140 +C 2.43908 2.60228 -0.48841 +O 2.77895 3.30474 0.73558 +C 3.21607 2.06360 1.33997 +H 1.69751 -1.30916 -1.39227 +H 3.16324 -0.71014 -1.76363 +H 2.89836 -0.71543 0.57321 +H 1.38679 0.18040 0.40060 +H 4.16808 1.23778 -0.45247 +H 1.35333 2.52650 -0.60633 +H 2.87377 3.08713 -1.36713 +H 4.21188 2.15647 1.78258 +H 2.50459 1.72647 2.10070 + +11 +-1152.69 +N 0.91349 -0.04194 0.10297 +C 2.07207 -0.01981 0.05846 +C 3.50722 0.00792 -0.00436 +C 4.19789 1.01575 0.91751 +O 5.08924 -0.01234 1.42251 +C 4.23440 -1.03489 0.84799 +H 3.89302 0.04953 -1.03094 +H 3.59668 1.44301 1.72726 +H 4.74633 1.81318 0.40779 +H 4.81024 -1.77597 0.28618 +H 3.64976 -1.53711 1.62627 + +15 +-1422.97 +N 2.76637 -1.09807 -0.47620 +C 2.12738 0.04340 0.16806 +C 3.12277 1.17145 0.25981 +O 4.26855 0.89534 1.08866 +C 3.39778 2.03766 -0.93919 +C 2.66177 2.60371 0.24433 +H 2.22957 -1.94045 -0.28654 +H 3.68399 -1.22951 -0.04729 +H 1.80406 -0.23310 1.17756 +H 1.23935 0.33433 -0.40203 +H 4.03816 0.95958 2.03028 +H 2.84110 1.84020 -1.84762 +H 4.42132 2.35103 -1.10773 +H 3.18758 3.32083 0.86346 +H 1.60486 2.80979 0.12560 + +15 +-1416.13 +N 0.88446 0.23862 -0.43765 +C 2.31185 -0.06465 -0.36205 +C 2.99921 0.79406 0.70088 +C 4.47585 0.55124 0.72537 +C 5.22884 0.46660 2.02768 +O 4.86932 -0.70786 1.28592 +H 0.45226 -0.36049 -1.14076 +H 0.75189 1.19680 -0.75879 +H 2.77013 0.10383 -1.34337 +H 2.43919 -1.12612 -0.12352 +H 2.55734 0.58798 1.68400 +H 2.82935 1.85690 0.49266 +H 4.99316 0.89760 -0.15940 +H 4.70138 0.65092 2.95550 +H 6.27488 0.74735 2.03817 + +11 +-1152.1 +N 5.35599 -1.90552 0.04482 +C 4.57491 -1.06033 0.02494 +C 3.59501 0.00000 0.00000 +C 4.39732 1.25911 0.03630 +C 4.83235 1.96684 -1.22361 +O 3.69665 2.40769 -0.46726 +H 2.93559 -0.04708 0.87217 +H 2.97174 -0.05813 -0.89852 +H 4.97343 1.39426 0.94420 +H 4.64671 1.50158 -2.18444 +H 5.72624 2.57922 -1.18639 + +17 +-1570.8 +N 2.23126 -0.94647 1.03041 +C 2.20285 -0.11357 -0.17013 +C 3.09738 1.11999 -0.03579 +C 4.60644 0.85312 -0.12205 +C 5.21990 0.20392 1.11555 +O 4.94135 -1.18578 1.16589 +H 1.62129 -1.75400 0.87972 +H 1.80179 -0.43076 1.80207 +H 1.17016 0.20596 -0.34806 +H 2.51331 -0.71020 -1.03456 +H 2.86416 1.66196 0.88984 +H 2.83863 1.80018 -0.85843 +H 5.10058 1.82059 -0.27000 +H 4.81636 0.24208 -1.00741 +H 4.86772 0.67603 2.03815 +H 6.30858 0.30992 1.08068 +H 3.95963 -1.26758 1.18938 + +15 +-1424.38 +N 1.96850 -0.54606 -1.18715 +C 2.72528 -0.19482 0.00411 +C 3.03284 1.26608 -0.02361 +C 4.27308 1.77986 -0.00501 +C 4.57984 3.24016 -0.03463 +O 5.31294 3.56118 1.13595 +H 1.75937 -1.54310 -1.16400 +H 2.56184 -0.40514 -2.00455 +H 3.63580 -0.80096 0.05620 +H 2.12684 -0.41847 0.89285 +H 2.17138 1.93178 -0.05447 +H 5.13549 1.11709 0.02215 +H 3.67865 3.86078 -0.06583 +H 5.19489 3.48032 -0.90636 +H 4.76609 3.28315 1.89058 + +14 +-1455.97 +C 0.88487 -0.20199 -0.11697 +C 2.37544 -0.02866 0.12917 +C 2.76813 1.41945 0.11538 +C 3.29775 2.05904 1.16737 +C 3.65692 3.43144 1.09571 +C 3.96075 4.59164 1.03781 +H 0.62277 -1.26487 -0.11569 +H 0.59084 0.21685 -1.08541 +H 0.29510 0.29308 0.66198 +H 2.93719 -0.55284 -0.65224 +H 2.64044 -0.49897 1.08331 +H 2.61299 1.95668 -0.81900 +H 3.46594 1.54213 2.10822 +H 4.23141 5.61973 0.98721 + +15 +-1423.83 +N 2.80794 -0.72502 0.97437 +C 2.31476 0.20211 -0.03264 +C 2.84346 1.59208 0.20994 +C 2.00737 2.61078 0.48588 +C 4.34427 1.73501 0.10467 +O 4.74735 3.10021 0.09750 +H 2.38368 -1.63852 0.82241 +H 2.48160 -0.41533 1.88991 +H 1.21862 0.18702 -0.02325 +H 2.62669 -0.13871 -1.02624 +H 0.93345 2.46575 0.55209 +H 2.37442 3.61382 0.68323 +H 4.70913 1.27852 -0.82175 +H 4.83721 1.24423 0.94933 +H 4.33100 3.50166 -0.68298 + +13 +-1266.14 +N 1.01693 -0.01763 0.07563 +C 2.47000 0.00000 0.00000 +C 2.95202 1.36117 0.00000 +C 3.34930 2.48307 0.00000 +C 3.83132 3.84424 0.00000 +O 2.84687 4.69930 -0.56300 +H 0.68563 -0.96586 -0.08546 +H 0.64416 0.55226 -0.68330 +H 2.79161 -0.51606 -0.91096 +H 2.87901 -0.55454 0.85110 +H 4.74499 3.93686 -0.59426 +H 4.04515 4.18438 1.01719 +H 3.19379 5.60483 -0.49395 + +15 +-1424.98 +N 0.99269 -0.08716 -0.60872 +C 2.41272 0.03615 -0.24499 +C 3.25697 -0.85173 -1.18874 +O 2.85890 -0.66042 -2.55056 +C 2.79473 1.48428 -0.36935 +C 3.25077 2.24189 0.63758 +H 0.44987 0.49329 0.03219 +H 0.69082 -1.04539 -0.43067 +H 2.55682 -0.30678 0.78639 +H 3.10008 -1.90954 -0.95103 +H 4.32678 -0.63475 -1.10479 +H 1.91976 -0.38480 -2.49179 +H 2.69686 1.93143 -1.35800 +H 3.37461 1.85019 1.64204 +H 3.51250 3.28252 0.46924 + +13 +-1265.94 +N 1.00700 0.01435 0.03683 +C 2.47000 0.00000 0.00000 +C 2.98224 -0.76879 -1.23899 +O 4.38494 -1.03359 -1.15197 +C 2.95202 1.36117 0.00000 +C 3.34930 2.48307 0.00000 +H 0.70769 0.51643 0.87187 +H 0.66807 -0.94017 0.14391 +H 2.83860 -0.50665 0.90026 +H 2.79018 -0.22413 -2.17107 +H 2.48581 -1.74233 -1.31162 +H 4.83423 -0.16950 -1.16806 +H 3.69436 3.49144 -0.00060 + +15 +-1426.32 +N 1.41415 -0.40386 -0.79838 +C 2.85425 -0.27031 -0.51689 +C 3.21219 1.19951 -0.20090 +O 2.37336 1.65614 0.85946 +C 4.63106 1.35312 0.25244 +C 5.57597 2.02876 -0.41672 +H 1.20724 -1.38713 -0.97803 +H 1.19804 0.08582 -1.66778 +H 3.43764 -0.63844 -1.36846 +H 3.07847 -0.90458 0.34966 +H 3.00595 1.82702 -1.07558 +H 1.52300 1.19504 0.70888 +H 4.88614 0.89413 1.20510 +H 5.36596 2.52230 -1.36000 +H 6.58208 2.11404 -0.01796 + +13 +-1267.5 +N 0.93832 0.00754 0.12692 +C 2.40478 -0.00251 -0.03124 +C 2.97739 1.43282 0.00000 +O 2.49897 2.08691 1.17736 +C 4.42139 1.43282 0.00000 +C 5.61155 1.43282 0.00000 +H 0.60712 -0.95916 0.15164 +H 0.51377 0.42055 -0.70608 +H 2.67742 -0.51050 -0.96316 +H 2.81882 -0.58561 0.80075 +H 2.59574 1.99631 -0.85900 +H 1.61526 1.69367 1.32703 +H 6.67697 1.44308 0.01179 + +15 +-1420.77 +N 1.85739 -0.93569 -0.94760 +C 2.02946 -0.22996 0.32602 +C 2.82877 1.06905 0.15780 +O 4.17324 0.73583 -0.20954 +C 5.04322 1.77117 -0.39908 +C 4.82859 3.08621 -0.28669 +H 1.51270 -1.87697 -0.76684 +H 2.77947 -1.04592 -1.37498 +H 2.55319 -0.89398 1.02243 +H 1.04166 -0.00508 0.74000 +H 2.83276 1.60515 1.11445 +H 2.36674 1.69741 -0.61369 +H 6.01372 1.37388 -0.67607 +H 3.87121 3.50863 -0.01502 +H 5.63797 3.78440 -0.47610 + +13 +-1315.91 +N 1.00398 0.29246 0.09188 +C 2.28374 0.11247 -0.33198 +O 2.65540 -0.89123 -0.92106 +C 3.21990 1.20806 0.00605 +C 3.93615 1.94214 -1.10332 +C 2.89231 2.65241 -0.29377 +H 0.71131 1.11181 0.60182 +H 0.33429 -0.43896 -0.10217 +H 3.81235 1.00428 0.89286 +H 3.69863 1.67445 -2.12757 +H 4.97634 2.20217 -0.94507 +H 3.22428 3.40375 0.41358 +H 1.95769 2.89028 -0.78914 + +13 +-1318.65 +N 1.72503 -0.79265 1.00174 +C 2.37748 -0.21226 -0.04751 +O 2.28764 -0.68329 -1.17702 +C 3.19561 1.02519 0.29143 +C 4.64981 0.76547 0.02865 +C 5.61670 0.84584 0.95191 +H 1.94315 -0.56843 1.96215 +H 1.23731 -1.65840 0.81086 +H 3.02385 1.31926 1.33308 +H 2.84101 1.84684 -0.33976 +H 4.91448 0.49382 -0.99366 +H 5.40804 1.11424 1.98250 +H 6.65057 0.64388 0.68697 + +11 +-1162.19 +N 2.41272 -0.67144 1.23059 +C 2.29170 -0.04435 0.02231 +O 1.50180 -0.46443 -0.81808 +C 3.11022 1.21978 -0.16212 +C 4.54563 1.01505 0.09653 +C 5.71909 0.85851 0.30088 +H 3.18007 -0.47078 1.85791 +H 1.91682 -1.54583 1.34469 +H 2.70439 1.98614 0.50731 +H 2.96739 1.57096 -1.19021 +H 6.76293 0.72341 0.47069 + +18 +-1753.05 +C 0.94422 -0.14644 -0.09862 +C 2.44184 0.13075 -0.02302 +C 2.87552 1.58459 -0.04017 +C 2.03472 2.62958 -0.13687 +C 4.36714 1.82253 0.09732 +C 5.15139 1.40515 -1.13938 +H 0.76244 -1.22622 -0.07483 +H 0.51353 0.24189 -1.02766 +H 0.41229 0.29946 0.74832 +H 2.91715 -0.38838 -0.86334 +H 2.82444 -0.33171 0.89532 +H 0.96038 2.50987 -0.22394 +H 2.40099 3.65235 -0.13297 +H 4.74253 1.28001 0.97354 +H 4.56821 2.88406 0.29068 +H 5.11001 0.32260 -1.29430 +H 6.20440 1.68271 -1.02733 +H 4.76551 1.89598 -2.03878 + +18 +-1769.38 +C 0.99338 0.01222 -0.02085 +C 2.51124 0.00492 0.04605 +C 3.07792 1.12606 0.91223 +C 4.49690 0.65423 1.18155 +C 4.35362 -0.84580 1.41117 +C 3.08212 -1.27055 0.67358 +H 0.63030 -0.81632 -0.63726 +H 0.63085 0.94722 -0.45979 +H 0.54837 -0.08728 0.97483 +H 2.91072 0.10605 -0.97230 +H 2.52332 1.21855 1.85355 +H 3.05617 2.09472 0.40403 +H 5.12788 0.83815 0.30372 +H 4.95123 1.16337 2.03648 +H 5.23409 -1.39141 1.05740 +H 4.24560 -1.05604 2.48177 +H 3.29911 -2.02035 -0.09482 +H 2.37899 -1.72482 1.38118 + +11 +-1159.21 +O 1.02542 0.03839 -0.16807 +C 2.45015 0.03618 0.01122 +C 3.21529 -0.71382 -1.03886 +C 3.24409 0.79330 -1.02335 +C 4.44027 1.46961 -0.61340 +N 5.40585 2.01352 -0.27167 +H 0.57425 0.50164 0.56025 +H 2.83157 -0.01920 1.02716 +H 2.65173 -1.20195 -1.82595 +H 4.09807 -1.26024 -0.72638 +H 2.67931 1.29649 -1.80105 + +13 +-1335.4 +O 1.23216 -0.14896 0.55305 +C 2.36246 -0.04082 0.11257 +C 3.18224 1.22282 0.04189 +C 4.34978 0.81930 -0.85493 +C 4.48109 -0.67329 -0.62592 +N 3.13698 -1.08122 -0.35711 +H 3.52170 1.48219 1.04915 +H 2.60455 2.04337 -0.38985 +H 4.08762 1.01329 -1.90266 +H 5.26906 1.36771 -0.63168 +H 4.87169 -1.20793 -1.49501 +H 5.09097 -0.89860 0.25467 +H 2.80909 -2.03633 -0.28001 + +9 +-1033.09 +O 0.95450 -0.03304 0.00420 +C 2.17231 -0.06444 -0.00034 +C 3.02100 1.13953 -0.00110 +C 4.29427 0.74680 -0.00656 +C 4.19309 -0.70214 -0.00904 +N 2.98980 -1.16568 -0.00552 +H 2.61881 2.13647 0.00234 +H 5.19569 1.33036 -0.00874 +H 5.10625 -1.31413 -0.01361 + +11 +-1193.68 +O 1.20792 0.11473 0.49724 +C 2.36646 0.03055 0.12931 +C 3.17332 -1.24421 -0.07105 +C 4.48959 -0.66270 -0.52012 +C 4.43427 0.67003 -0.56363 +N 3.20023 1.08974 -0.18693 +H 2.72102 -1.86315 -0.84883 +H 3.27351 -1.78408 0.87294 +H 5.35524 -1.25805 -0.77052 +H 5.21041 1.36807 -0.84475 +H 2.89229 2.05065 -0.13227 + +11 +-1188.12 +O 0.97886 -0.09330 -0.00609 +C 2.29681 0.03773 -0.00004 +C 3.11971 1.14145 0.00375 +C 4.45732 0.67104 0.00988 +C 4.40897 -0.70540 0.00964 +N 3.09003 -1.07788 0.00358 +H 0.60406 0.80555 -0.00777 +H 2.80256 2.17522 0.00231 +H 5.35743 1.27190 0.01403 +H 5.19378 -1.44935 0.01324 +H 2.73684 -2.02468 0.00194 + +15 +-1437.1 +O 0.99769 0.04088 0.02833 +C 2.41428 0.01773 0.00632 +C 2.98056 1.13394 0.85985 +C 4.36520 0.61597 1.18853 +N 4.16932 -0.81422 1.43720 +C 3.01434 -1.24146 0.63761 +H 0.68407 -0.75027 -0.44246 +H 2.75715 0.12619 -1.03006 +H 2.38116 1.27694 1.76829 +H 3.00343 2.08915 0.32631 +H 5.03898 0.75930 0.33635 +H 4.79631 1.11600 2.05996 +H 5.00501 -1.34018 1.18883 +H 3.31906 -1.95023 -0.14131 +H 2.29126 -1.75273 1.28285 + +13 +-1311.6 +O 1.17719 -0.01101 0.55756 +C 2.34015 0.01779 0.17262 +C 3.15680 1.26657 0.04197 +C 4.28389 0.75648 -0.84325 +N 4.49508 -0.63923 -0.44716 +C 3.14862 -1.19458 -0.23308 +H 3.51451 1.56732 1.03086 +H 2.58837 2.06623 -0.43747 +H 3.99223 0.80310 -1.89977 +H 5.19533 1.34747 -0.71608 +H 4.98600 -1.15778 -1.17462 +H 2.73987 -1.60566 -1.16044 +H 3.15933 -1.93984 0.56455 + +9 +-1025.19 +O 0.92298 -0.05006 0.00500 +C 2.12804 0.02688 0.00143 +C 2.97843 1.20866 -0.00181 +C 4.20449 0.66996 -0.00504 +N 4.30469 -0.70704 -0.00445 +C 3.08421 -1.12509 -0.00062 +H 2.66099 2.23211 -0.00153 +H 5.11768 1.25640 -0.00808 +H 2.69935 -2.15282 0.00116 + +11 +-1185.2 +O 0.94377 0.01872 -0.00614 +C 2.28095 -0.01561 -0.00020 +C 3.08973 1.09193 0.00413 +N 4.38755 0.64109 0.00963 +C 4.39555 -0.73200 0.00876 +C 3.08732 -1.16683 0.00265 +H 0.63521 0.94058 -0.00691 +H 2.87490 2.15091 0.00387 +H 5.21133 1.22882 0.01368 +H 5.32830 -1.27992 0.01256 +H 2.75460 -2.19584 0.00049 + +11 +-1194.72 +O 1.16687 -0.07742 -0.44822 +C 2.33270 -0.02613 -0.11233 +N 3.16485 -1.08062 0.16219 +C 4.47977 -0.66752 0.52976 +C 4.34443 0.81162 0.44344 +C 3.11768 1.20008 0.07588 +H 2.83713 -2.03443 0.09770 +H 5.20318 -1.06593 -0.18540 +H 4.70283 -1.01087 1.54260 +H 5.15696 1.49065 0.65706 +H 2.72661 2.19046 -0.06890 + +16 +-1611.96 +C 2.58298 -0.55499 1.25780 +C 2.36492 0.18163 -0.05785 +C 2.92356 1.58860 -0.03661 +C 2.10644 2.63381 0.18159 +C 4.33935 1.83206 -0.28171 +C 5.27883 0.91333 -0.53438 +H 2.13695 -1.55359 1.20712 +H 2.11453 -0.02009 2.09102 +H 3.64670 -0.67407 1.48561 +H 1.28527 0.21220 -0.25642 +H 2.79119 -0.39274 -0.88886 +H 1.04488 2.49160 0.36095 +H 2.46525 3.65829 0.19476 +H 4.65843 2.87446 -0.25915 +H 5.07266 -0.14937 -0.58093 +H 6.30748 1.21877 -0.70485 + +15 +-1417.79 +O 2.21193 -0.38795 -1.36276 +C 2.37105 0.06759 -0.02204 +C 3.14990 1.37468 -0.03579 +C 2.40040 2.63059 -0.53932 +C 3.10326 3.34429 0.62394 +N 3.20797 2.03005 1.30262 +H 1.68163 -1.20232 -1.31866 +H 2.91586 -0.69991 0.53659 +H 1.37810 0.19035 0.42253 +H 4.14398 1.25894 -0.49063 +H 1.30923 2.58825 -0.44144 +H 2.66002 2.97655 -1.54271 +H 4.07366 3.78279 0.36260 +H 2.50521 4.08882 1.15558 +H 4.08245 1.88693 1.80579 + +13 +-1284.67 +O 1.34250 -0.39091 -0.82785 +C 2.04454 0.08048 0.07007 +C 2.99719 1.29927 -0.06018 +C 2.37657 2.71071 0.01401 +C 3.60710 3.06278 0.86247 +N 3.71772 1.62802 1.20912 +H 2.02491 -0.39057 1.06768 +H 3.68303 1.18232 -0.91045 +H 1.42558 2.76460 0.55761 +H 2.28102 3.24612 -0.93400 +H 4.45695 3.44298 0.28383 +H 3.42429 3.72812 1.71010 +H 4.67569 1.28209 1.25644 + +15 +-1412.16 +O 2.26926 -0.39678 -1.38518 +C 2.38282 0.03149 -0.03370 +C 3.14115 1.33972 -0.00273 +C 2.39152 2.59446 -0.49137 +N 3.00694 3.35052 0.62838 +C 3.18068 2.07016 1.35392 +H 1.78294 -1.23946 -1.37823 +H 2.92079 -0.73921 0.52754 +H 1.37638 0.13255 0.38565 +H 4.14170 1.24495 -0.45022 +H 1.29873 2.54308 -0.42510 +H 2.66568 2.95110 -1.48842 +H 3.89376 3.78479 0.36718 +H 4.11835 1.98358 1.91049 +H 2.34932 1.84432 2.03153 + +13 +-1278.45 +O 0.97812 -0.05213 0.59467 +C 2.04446 0.03954 -0.01403 +C 3.03758 1.21337 0.02764 +C 2.48563 2.64280 -0.12744 +N 3.48346 3.09641 0.87205 +C 3.51850 1.71271 1.40334 +H 2.35355 -0.79002 -0.67212 +H 3.88101 1.02695 -0.65456 +H 1.44857 2.78103 0.20076 +H 2.60041 3.08910 -1.11966 +H 4.36664 3.39672 0.45800 +H 4.51020 1.36830 1.71080 +H 2.81803 1.54648 2.23032 + +15 +-1417.04 +O 1.95375 -1.30510 -0.20498 +C 2.08462 0.08449 -0.48621 +C 2.91750 0.75756 0.60036 +C 4.35645 0.33523 0.53741 +C 5.38777 1.18807 -0.15699 +N 5.34262 1.10375 1.29896 +H 1.35253 -1.67648 -0.87346 +H 1.08053 0.51996 -0.50831 +H 2.54507 0.19951 -1.47252 +H 2.52039 0.48836 1.58631 +H 2.83282 1.84564 0.49171 +H 4.48222 -0.74152 0.54832 +H 5.08957 2.13983 -0.57889 +H 6.22324 0.70189 -0.64482 +H 6.07290 0.48489 1.65734 + +13 +-1285.83 +O 2.29610 0.49980 1.52747 +C 2.04170 0.91290 0.40020 +C 3.07447 1.32464 -0.61825 +C 4.48320 1.14295 -0.14466 +C 5.29136 -0.05757 -0.56432 +N 5.56849 1.26544 -1.11858 +H 0.99451 1.02037 0.06919 +H 2.89951 2.38075 -0.84814 +H 2.88175 0.74610 -1.52975 +H 4.66461 1.58113 0.83046 +H 4.85749 -0.77458 -1.25056 +H 6.01946 -0.45930 0.12962 +H 6.40089 1.67100 -0.68335 + +7 +-861.3 +O 0.96667 -0.00194 0.00000 +C 2.19151 0.01705 0.00000 +C 2.92711 -1.22964 0.00000 +C 3.53361 -2.26735 0.00000 +C 2.92551 1.26825 0.00000 +N 3.53528 2.26008 0.00000 +H 4.06522 -3.19202 0.00000 + +9 +-1032.07 +O 0.99439 -0.07325 -0.09118 +C 2.21524 -0.03223 -0.01971 +C 2.93622 1.25306 -0.04245 +C 4.27186 1.27369 0.03698 +C 4.99643 2.49547 0.01773 +N 5.59190 3.48911 0.00244 +H 2.83047 -0.94351 0.06430 +H 2.32657 2.14670 -0.12522 +H 4.85668 0.36433 0.11906 + +7 +-857.15 +O 0.94286 -0.04562 0.00000 +C 2.16465 -0.05037 0.00000 +C 2.90048 1.18552 0.00000 +C 3.50487 2.22294 0.00000 +C 4.27416 3.54836 0.00000 +N 4.86765 4.54583 0.00000 +H 2.76794 -0.97170 0.00000 + +11 +-1174.94 +O 2.04509 -0.96983 -0.79889 +C 1.86622 0.10607 -0.23848 +C 2.97791 1.01293 0.21548 +C 4.34491 0.42595 -0.10791 +C 5.41045 1.32602 0.34315 +N 6.24052 2.05223 0.70751 +H 0.84537 0.47240 -0.03377 +H 2.86398 1.16654 1.29462 +H 2.84167 1.98154 -0.27883 +H 4.43816 0.25752 -1.18742 +H 4.46031 -0.55172 0.37507 + +14 +-1454.71 +C 1.04239 -0.25284 0.16860 +C 2.51877 0.00384 -0.10272 +C 2.86335 1.47337 -0.06441 +C 3.16106 2.15996 -1.17866 +C 2.91186 2.14882 1.19312 +C 2.95150 2.71281 2.25133 +H 0.83018 -1.32530 0.11021 +H 0.41086 0.25710 -0.56668 +H 0.75212 0.09203 1.16654 +H 2.77582 -0.42513 -1.07937 +H 3.12638 -0.53365 0.63585 +H 3.14973 1.68754 -2.15545 +H 3.42170 3.21395 -1.14465 +H 2.98705 3.21467 3.19041 + +11 +-1155.49 +O 1.09894 -0.23592 0.30654 +C 2.46867 0.07652 0.02609 +C 2.79833 -0.60343 -1.27583 +C 3.33648 -0.07730 -2.38688 +C 2.69713 1.53768 0.03258 +N 2.86270 2.68718 0.07944 +H 0.80890 0.35771 1.02081 +H 3.06964 -0.38440 0.81788 +H 2.55291 -1.66487 -1.29406 +H 3.60996 0.97044 -2.47334 +H 3.51116 -0.70003 -3.26041 + +9 +-993.41 +O 1.00991 -0.06297 0.01871 +C 2.44143 0.01395 0.00042 +C 2.92716 -0.72718 -1.17379 +C 3.32102 -1.33728 -2.13221 +C 2.89676 1.42123 0.03919 +N 3.23215 2.53166 0.11476 +H 0.70003 0.54501 0.71142 +H 2.79203 -0.49268 0.90697 +H 3.66201 -1.87650 -2.98563 + +11 +-1162.12 +O 1.76214 -0.25975 1.46047 +C 2.37201 -0.05560 0.19919 +C 2.91338 1.33204 0.18874 +C 4.20674 1.63646 0.00000 +C 4.67607 2.96181 0.00000 +N 5.06029 4.04680 0.00000 +H 1.38574 -1.15592 1.45272 +H 1.61727 -0.17081 -0.58448 +H 3.15297 -0.80896 0.05692 +H 2.18600 2.12491 0.35652 +H 4.94282 0.85573 -0.15598 + +11 +-1159.98 +O 2.42369 -0.50015 1.35669 +C 2.34241 0.02279 0.03924 +C 2.87829 1.42357 0.03398 +C 2.07603 2.49899 -0.06770 +C 4.29381 1.60098 0.08864 +N 5.44437 1.75449 0.09993 +H 2.13065 -1.42638 1.31582 +H 1.29423 -0.01092 -0.27803 +H 2.91962 -0.61782 -0.63651 +H 0.99603 2.39766 -0.11890 +H 2.47637 3.50947 -0.08430 + +9 +-992.26 +O 1.00610 0.00658 -0.11661 +C 2.42000 0.00000 0.00000 +C 2.90202 1.36117 0.00000 +C 3.29930 2.48307 0.00000 +C 3.81224 3.92942 -0.00038 +N 4.21191 5.01878 0.00029 +H 0.71913 -0.92166 -0.11489 +H 2.83415 -0.56452 -0.84091 +H 2.68853 -0.51312 0.92839 + +13 +-1307.02 +O 2.41163 -0.50850 -1.44814 +C 2.27278 -0.14910 -0.08191 +C 3.07546 1.11799 0.19081 +C 4.56290 0.97693 -0.13974 +C 5.23000 0.01529 0.74686 +N 5.74375 -0.74296 1.46024 +H 1.88935 -1.31918 -1.58473 +H 2.61189 -0.98313 0.54004 +H 1.21247 0.02812 0.12418 +H 2.94444 1.41152 1.23933 +H 2.67199 1.92851 -0.42893 +H 5.04193 1.95682 -0.02488 +H 4.70128 0.68282 -1.18567 + +15 +-1409.71 +O 0.73045 0.26388 -0.35541 +C 2.12568 -0.02345 -0.41988 +C 2.89652 0.95143 0.47232 +N 4.33647 0.66906 0.41011 +C 5.09443 1.63781 -0.37810 +C 5.13645 1.65907 1.12725 +H 0.28311 -0.40820 -0.89799 +H 2.44441 0.06563 -1.46360 +H 2.27956 -1.05626 -0.08910 +H 2.54598 0.83065 1.50551 +H 2.63698 1.98199 0.19099 +H 4.56439 2.42991 -0.89224 +H 5.95704 1.24683 -0.90297 +H 6.02350 1.27825 1.61793 +H 4.62489 2.45766 1.65039 + +13 +-1277.49 +O 1.49466 1.51723 0.20192 +C 2.61434 1.97036 -0.03129 +C 3.49135 1.48473 -1.16146 +N 4.86636 1.38020 -0.65621 +C 5.29934 0.00667 -0.40815 +C 5.77588 0.76410 -1.61911 +H 2.99670 2.83665 0.53557 +H 3.44649 2.23881 -1.95433 +H 3.08157 0.54470 -1.55015 +H 4.59450 -0.80447 -0.54747 +H 5.99565 -0.12950 0.41106 +H 6.79141 1.14196 -1.61545 +H 5.39177 0.48235 -2.59213 + +13 +-1303.46 +O 1.34938 -0.01958 0.88239 +C 2.34361 0.10712 0.18064 +N 2.90242 1.29090 -0.18984 +C 2.69495 2.61172 0.37060 +C 3.86164 3.06069 -0.52048 +C 4.22605 1.58066 -0.70005 +H 2.89098 -0.75858 -0.22440 +H 2.88266 2.65419 1.44769 +H 1.72428 3.05167 0.12903 +H 3.54711 3.55617 -1.44645 +H 4.61948 3.67483 -0.02725 +H 4.38643 1.25948 -1.73112 +H 5.02432 1.21104 -0.05059 + +13 +-1306.67 +O 1.13253 -0.56578 -0.74931 +C 2.22322 -0.30233 -0.26223 +N 3.10901 0.57005 -0.82959 +C 4.36364 0.91434 -0.25546 +C 5.54733 -0.00500 -0.37204 +C 5.52356 1.28544 -1.13774 +H 2.58488 -0.74711 0.67935 +H 2.79973 1.00996 -1.68855 +H 4.26494 1.47576 0.67136 +H 5.43565 -0.92677 -0.93120 +H 6.21826 -0.07922 0.47601 +H 6.17603 2.08542 -0.80700 +H 5.40068 1.23014 -2.21312 + +18 +-1755.04 +C 1.99404 -0.31212 1.45884 +C 2.50927 0.08386 0.08192 +C 3.02860 1.50802 0.03972 +C 1.97501 2.57780 0.14503 +C 4.34758 1.74408 -0.11730 +C 5.04789 3.06450 -0.16486 +H 1.67565 -1.35955 1.45363 +H 1.13335 0.29547 1.75571 +H 2.77293 -0.19898 2.22013 +H 1.70901 -0.03268 -0.65909 +H 3.29578 -0.62323 -0.21022 +H 1.13544 2.34836 -0.52023 +H 2.33570 3.56813 -0.14200 +H 1.59600 2.64023 1.16980 +H 5.01884 0.89058 -0.20750 +H 4.40942 3.90972 0.09894 +H 5.45195 3.23463 -1.16742 +H 5.88443 3.05777 0.54168 + +11 +-1151.39 +O 2.73670 -1.10326 0.05931 +C 2.23283 0.00950 -0.00100 +N 2.91983 1.19055 -0.02862 +C 4.36034 1.20940 0.00000 +C 4.84236 2.57058 0.00000 +C 5.23964 3.69247 0.00000 +H 1.14178 0.16507 -0.04037 +H 2.41404 2.06265 -0.10280 +H 4.72440 0.65809 -0.87373 +H 4.69272 0.66824 0.89249 +H 5.60038 4.69552 0.00069 + +11 +-1146.37 +O 0.90945 -0.02645 -0.03300 +N 2.29434 -0.01003 -0.01029 +C 3.07984 1.10430 -0.00311 +C 4.39317 0.68026 0.01213 +C 4.38023 -0.73860 0.01395 +C 3.05990 -1.13501 0.00092 +H 0.71752 0.92089 0.03568 +H 2.65914 2.09895 -0.01108 +H 5.26535 1.32103 0.01943 +H 5.23860 -1.39785 0.02249 +H 2.60367 -2.11450 -0.00346 + +13 +-1260.78 +O 0.88816 1.06673 -0.98310 +N 2.22804 0.66549 -1.06600 +C 2.92117 1.35667 -0.22526 +C 4.37064 1.08988 -0.14336 +C 5.27920 1.52177 -1.26894 +C 5.33532 2.23388 0.05090 +H 0.46127 0.49833 -1.65164 +H 2.48774 2.12629 0.43751 +H 4.61684 0.15348 0.34713 +H 4.83824 2.03924 -2.11344 +H 6.09920 0.86435 -1.53292 +H 6.20055 2.06491 0.68200 +H 4.94672 3.24511 0.09394 + +13 +-1264.37 +O 0.78135 0.77975 -0.96293 +N 2.16660 0.67256 -1.12725 +C 2.75285 1.24780 -0.12675 +C 4.25504 1.27852 -0.02137 +C 4.71774 2.70057 -0.13618 +C 5.39406 3.35163 0.81887 +H 0.44035 0.30979 -1.74697 +H 2.17984 1.72575 0.68812 +H 4.69915 0.67829 -0.82198 +H 4.53471 0.83791 0.94119 +H 4.48903 3.21670 -1.06786 +H 5.65705 2.87868 1.76022 +H 5.70949 4.38048 0.67222 + +11 +-1107.23 +O 0.89757 0.57447 -0.72040 +N 2.27036 0.46623 -0.97037 +C 2.91631 1.05952 -0.01739 +C 4.41891 1.10056 0.00000 +C 4.90092 2.46173 0.00000 +C 5.29821 3.58363 0.00000 +H 0.50738 0.12588 -1.49414 +H 2.38985 1.54143 0.82641 +H 4.80770 0.54766 -0.86150 +H 4.74770 0.58112 0.90636 +H 5.65432 4.58843 -0.00449 + +12 +-1275.91 +C 0.88019 0.08711 -0.00811 +C 2.36893 0.06053 -0.00021 +C 3.24820 1.12395 0.00371 +C 4.60898 0.70064 0.01091 +C 4.72143 -0.67148 0.01220 +S 3.19459 -1.44076 0.00459 +H 0.50719 1.11665 -0.00027 +H 0.47674 -0.42127 0.87442 +H 0.48713 -0.40426 -0.90482 +H 2.93226 2.16019 0.00149 +H 5.46141 1.36878 0.01492 +H 5.62699 -1.26235 0.01718 + +11 +-1149.68 +C 0.89965 0.03791 -0.00783 +C 2.38220 0.08514 0.00010 +C 3.24230 1.16556 0.00288 +C 4.59400 0.71631 0.01066 +N 4.79355 -0.59693 0.01373 +S 3.31516 -1.35111 0.00699 +H 0.47678 1.04812 -0.00043 +H 0.52168 -0.48931 0.87423 +H 0.53132 -0.47246 -0.90376 +H 2.93070 2.20044 -0.00043 +H 5.47203 1.35057 0.01427 + +12 +-1276.1 +C 0.92412 0.01841 -0.00866 +C 2.41461 0.04880 -0.00087 +C 3.18489 1.19660 0.00250 +S 4.86382 0.87004 0.01132 +C 4.58837 -0.81594 0.01058 +C 3.24497 -1.11944 0.00378 +H 0.50284 1.02882 0.00053 +H 0.55020 -0.51350 0.87204 +H 0.55942 -0.49383 -0.90474 +H 2.84268 2.22261 0.00024 +H 5.42347 -1.50271 0.01512 +H 2.87124 -2.13646 0.00222 + +11 +-1151.19 +C 0.94576 0.01942 -0.00556 +C 2.43314 0.03466 -0.00155 +N 3.06693 1.20815 0.00105 +S 4.70214 0.94249 0.00508 +C 4.60374 -0.76368 0.00325 +C 3.27347 -1.12582 -0.00050 +H 0.52956 1.03159 0.00406 +H 0.57001 -0.50978 0.87577 +H 0.57488 -0.49118 -0.89983 +H 5.48433 -1.38938 0.00501 +H 2.92154 -2.14909 -0.00242 + +11 +-1151.04 +C 0.88129 0.08003 -0.00790 +C 2.36557 0.03634 -0.00035 +C 3.27559 1.07427 0.00367 +N 4.60698 0.70643 0.01043 +C 4.69162 -0.60558 0.01132 +S 3.20473 -1.45995 0.00412 +H 0.52055 1.11410 0.00005 +H 0.47241 -0.42360 0.87413 +H 0.48238 -0.40667 -0.90396 +H 3.02219 2.12783 0.00195 +H 5.64181 -1.12331 0.01627 + +18 +-1751.31 +C 3.18371 -1.08095 -0.68266 +C 2.61840 -0.11653 0.35276 +C 3.13054 1.32594 0.18691 +C 2.42182 2.25167 1.17885 +C 4.62346 1.42019 0.39335 +C 5.48080 1.87451 -0.53028 +H 2.72572 -2.06834 -0.56461 +H 4.26554 -1.20212 -0.57141 +H 2.97663 -0.73133 -1.69898 +H 2.85361 -0.49233 1.35668 +H 1.52469 -0.12184 0.26377 +H 2.87521 1.66688 -0.82507 +H 2.61230 1.95226 2.21617 +H 1.33812 2.23519 1.01826 +H 2.75892 3.28789 1.06026 +H 5.01340 1.09559 1.35670 +H 5.14422 2.21019 -1.50602 +H 6.54576 1.91916 -0.32461 + +11 +-1148.94 +C 0.94789 0.00932 -0.00754 +C 2.43395 0.04451 -0.00125 +C 3.22107 1.18152 0.00189 +S 4.87089 0.72728 0.00872 +N 4.59541 -0.90778 0.00764 +C 3.28116 -1.10958 0.00229 +H 0.52453 1.01872 0.00271 +H 0.57533 -0.52381 0.87289 +H 0.58272 -0.50301 -0.90331 +H 2.92266 2.22017 0.00047 +H 2.94517 -2.14005 0.00078 + +11 +-1152.85 +C 0.97281 -0.01752 -0.00718 +C 2.45401 0.08121 0.00010 +C 3.20670 1.24101 0.00073 +S 4.87890 0.86128 0.00999 +C 4.47646 -0.80470 0.01226 +N 3.19344 -1.09072 0.00663 +H 0.50524 0.97238 0.00227 +H 0.62568 -0.56745 0.87317 +H 0.63337 -0.54721 -0.90280 +H 2.86468 2.26588 -0.00368 +H 5.23937 -1.57187 0.01797 + +11 +-1153.09 +C 0.92149 0.07476 -0.00465 +C 2.40796 0.00035 -0.00588 +N 3.20640 1.04704 -0.00905 +C 4.52203 0.62698 -0.00963 +C 4.71145 -0.73735 -0.00690 +S 3.19238 -1.53072 -0.00366 +H 0.59139 1.11864 0.00518 +H 0.50767 -0.41760 0.88030 +H 0.50799 -0.40082 -0.89929 +H 5.31285 1.36679 -0.01214 +H 5.63996 -1.28847 -0.00674 + +14 +-1267.3 +C 1.01720 -0.04527 -0.05948 +C 2.52594 0.07317 0.00749 +S 3.10303 1.76162 0.07638 +C 2.59915 2.46304 -1.47666 +O 2.38503 2.44928 1.13186 +O 4.55387 1.71910 0.07685 +H 0.72150 -1.09881 -0.05145 +H 0.62089 0.40646 -0.97280 +H 0.54145 0.44701 0.79389 +H 2.99523 -0.39912 -0.86097 +H 2.90230 -0.42027 0.90953 +H 2.99437 1.84809 -2.28722 +H 3.01202 3.47223 -1.54062 +H 1.50973 2.50921 -1.51627 + +12 +-1116.89 +C 1.03362 -0.04290 0.08716 +S 2.80249 -0.05404 -0.06308 +O 3.32858 -0.70342 1.12302 +O 3.12435 -0.55868 -1.38426 +C 3.18912 1.63789 0.03358 +C 3.10604 2.41897 -1.05093 +H 0.60426 0.50504 -0.75382 +H 0.75809 0.42222 1.03579 +H 0.68624 -1.07834 0.06854 +H 3.50990 2.01544 0.99518 +H 2.80856 2.02954 -2.02187 +H 3.36296 3.47219 -0.99485 + +10 +-944.51 +C 1.01691 -0.02046 -0.00067 +S 2.78378 -0.13138 0.01078 +O 3.29640 -0.53595 1.29779 +O 3.31201 -0.55045 -1.26535 +C 3.36742 1.55612 0.00468 +C 3.76208 2.69163 0.00032 +H 0.70055 0.50459 -0.90368 +H 0.68926 0.51018 0.89500 +H 0.61591 -1.03604 -0.00008 +H 4.12767 3.69193 -0.00353 + +11 +-1147.2 +N 0.92386 0.09069 -0.10486 +C 2.26806 0.02097 -0.05571 +C 3.15395 1.07529 -0.02188 +C 4.51281 0.64504 0.02316 +C 4.61560 -0.72763 0.02358 +S 3.08117 -1.48305 -0.02912 +H 0.43805 0.95709 0.10202 +H 0.37998 -0.74860 0.06490 +H 2.84524 2.11254 -0.03424 +H 5.36748 1.30814 0.05077 +H 5.51505 -1.32662 0.05050 + +16 +-1595.31 +C 0.99039 -0.11978 -0.07906 +C 2.50102 -0.01289 0.07307 +C 3.02739 1.43282 0.00000 +C 2.50541 2.29734 1.14960 +C 4.47139 1.43282 0.00000 +C 5.66155 1.43282 0.00000 +H 0.69181 -1.17228 -0.12259 +H 0.65171 0.36591 -1.00010 +H 0.46705 0.33567 0.76703 +H 2.96600 -0.60835 -0.72330 +H 2.79995 -0.47902 1.02040 +H 2.67862 1.87945 -0.94010 +H 2.76408 1.86647 2.12376 +H 1.41765 2.40808 1.10441 +H 2.93645 3.30478 1.10985 +H 6.72723 1.43272 0.00016 + +11 +-1148.36 +N 1.00252 0.01625 -0.00988 +C 2.34591 0.03692 -0.00242 +C 3.09142 1.19049 0.00113 +S 4.77358 0.86215 0.01085 +C 4.49552 -0.82758 0.00980 +C 3.15038 -1.13123 0.00232 +H 0.43871 0.86024 -0.00030 +H 0.46659 -0.84531 0.00048 +H 2.74359 2.21334 -0.00153 +H 5.32983 -1.51509 0.01458 +H 2.77543 -2.14616 0.00027 + +10 +-1074.92 +O 0.85544 0.10639 -0.00601 +C 2.18404 0.07341 0.00031 +C 3.07248 1.12888 0.00475 +C 4.43190 0.69745 0.01113 +C 4.53361 -0.67491 0.01136 +S 2.99893 -1.42843 0.00391 +H 0.58902 1.04054 -0.00708 +H 2.76956 2.16776 0.00350 +H 5.28934 1.35940 0.01533 +H 5.43311 -1.27517 0.01552 + +10 +-1077.68 +O 0.92587 -0.00269 -0.00715 +C 2.27030 0.02814 -0.00077 +C 2.99798 1.19426 0.00277 +S 4.68384 0.87924 0.01073 +C 4.42298 -0.81456 0.00936 +C 3.08192 -1.13184 0.00299 +H 0.56024 0.89829 -0.00884 +H 2.64331 2.21438 0.00116 +H 5.26426 -1.49366 0.01330 +H 2.70462 -2.14649 0.00113 + +12 +-1123.86 +O 0.91119 -0.03774 0.10658 +S 2.33354 -0.00110 -0.15206 +O 2.89671 0.04825 -1.48545 +C 3.17218 1.09587 0.95569 +C 4.22321 -0.00130 1.23199 +C 3.21792 -1.12352 0.89285 +H 2.55479 1.36476 1.81855 +H 3.55616 2.00197 0.48099 +H 5.07953 0.03571 0.54714 +H 4.61190 -0.02225 2.25411 +H 3.63834 -1.98473 0.36813 +H 2.61313 -1.46593 1.73842 + +16 +-1601.6 +C 1.00096 -0.05372 0.00237 +C 2.52000 0.00000 0.00000 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +C 3.88132 3.84424 0.00000 +C 2.74507 4.83846 -0.18116 +H 0.65726 -1.09301 0.00223 +H 0.58556 0.44192 -0.88201 +H 0.58837 0.44075 0.88870 +H 2.89593 -0.53295 -0.88056 +H 2.89872 -0.53396 0.87875 +H 4.61282 3.98543 -0.80354 +H 4.39937 4.06016 0.94113 +H 2.22816 4.67863 -1.13339 +H 3.13187 5.86233 -0.17191 +H 2.00651 4.74609 0.62169 + +14 +-1458.58 +C 0.99967 -0.05388 0.00312 +C 2.52000 0.00000 0.00000 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +C 3.86863 3.80842 0.00000 +C 3.02977 4.84978 0.00000 +H 0.65759 -1.09273 0.00268 +H 0.58536 0.44199 -0.88046 +H 0.58909 0.44000 0.88954 +H 2.89554 -0.53277 -0.88084 +H 2.89922 -0.53412 0.87844 +H 4.94176 3.97416 -0.00000 +H 1.95247 4.71472 0.00001 +H 3.40950 5.86584 0.00000 + +12 +-1292.77 +C 1.00095 -0.05415 0.00328 +C 2.52000 0.00000 0.00000 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +C 3.91084 3.92752 0.00000 +C 4.31137 5.05759 0.00000 +H 0.65752 -1.09354 0.00182 +H 0.58478 0.44268 -0.88005 +H 0.58885 0.43883 0.89067 +H 2.89543 -0.53268 -0.88096 +H 2.89936 -0.53426 0.87831 +H 4.66744 6.06174 0.00000 + +18 +-1754.18 +C 1.42866 -0.74660 0.26186 +C 2.91950 -0.48084 0.12344 +C 3.20737 1.00842 -0.06790 +C 4.68230 1.26384 -0.19644 +C 5.25993 1.78506 -1.29038 +C 6.72636 2.03928 -1.41852 +H 1.24460 -1.81896 0.38093 +H 0.88479 -0.40511 -0.62463 +H 1.01846 -0.23227 1.13681 +H 3.30708 -1.05033 -0.73016 +H 3.43377 -0.85277 1.01810 +H 2.83040 1.57443 0.79245 +H 2.67122 1.37755 -0.95072 +H 5.29465 1.00868 0.66623 +H 4.65008 2.04521 -2.15272 +H 7.27847 1.74221 -0.52114 +H 6.90620 3.10424 -1.59375 +H 7.12844 1.47779 -2.26744 + +18 +-1754.03 +C 0.91818 0.06399 -0.02382 +C 2.41927 -0.16511 0.06426 +C 3.19352 1.14453 -0.10061 +C 4.68962 0.95229 0.00639 +C 5.37319 0.29175 -1.15770 +C 5.38010 1.38246 1.07534 +H 0.38224 -0.88186 0.10567 +H 0.64172 0.47972 -0.99874 +H 0.57888 0.75558 0.75392 +H 2.71134 -0.88275 -0.71023 +H 2.65603 -0.62060 1.03269 +H 2.85138 1.86061 0.65896 +H 2.96057 1.60096 -1.07119 +H 5.01640 -0.73440 -1.28522 +H 6.45947 0.24925 -1.02468 +H 5.17463 0.84772 -2.07957 +H 4.88820 1.87066 1.91142 +H 6.45621 1.25623 1.14566 + +18 +-1751.01 +C 0.91395 -0.02171 0.12155 +C 2.43162 -0.00576 -0.02735 +C 2.84949 0.02164 -1.49816 +C 3.14467 1.05951 0.85855 +C 4.19840 -0.00734 1.21069 +C 3.16407 -1.08330 0.82475 +H 0.61176 -0.04151 1.17444 +H 0.48374 -0.90419 -0.36347 +H 0.46732 0.86818 -0.33468 +H 3.93802 0.03444 -1.61505 +H 2.45277 0.91173 -1.99803 +H 2.47047 -0.85989 -2.02536 +H 2.56293 1.39145 1.72734 +H 3.52746 1.94348 0.34083 +H 5.08105 0.01069 0.56143 +H 4.52818 -0.02092 2.25251 +H 3.56470 -1.94337 0.28027 +H 2.58998 -1.45326 1.68277 + +16 +-1655.38 +C 2.80946 -0.83700 -1.15999 +C 2.46311 0.00067 0.06629 +C 3.02739 1.43282 0.00000 +C 2.51876 2.23291 1.18237 +C 1.75006 3.32761 1.08635 +C 4.47139 1.43282 0.00000 +N 5.62240 1.43282 0.00000 +H 2.32605 -1.81697 -1.09366 +H 3.88836 -1.00475 -1.24073 +H 2.46565 -0.35091 -2.07880 +H 2.82950 -0.51778 0.96135 +H 1.36963 0.04316 0.15132 +H 2.67156 1.89854 -0.92847 +H 2.80515 1.88390 2.17408 +H 1.43371 3.72888 0.12856 +H 1.42386 3.85404 1.97897 + +22 +-2061.07 +C 2.91852 -0.88358 -1.01064 +C 2.45089 -0.03391 0.16284 +C 2.96889 1.41967 0.12992 +C 2.27443 2.21820 1.23961 +C 4.50632 1.47976 0.25553 +C 5.07267 2.90131 0.21040 +N 6.53212 2.86170 0.22598 +H 2.41853 -1.85763 -0.98939 +H 3.99571 -1.06883 -0.97235 +H 2.68048 -0.40247 -1.96461 +H 2.75093 -0.51886 1.09976 +H 1.35366 -0.02399 0.15170 +H 2.68049 1.86446 -0.83155 +H 2.59824 1.88307 2.23076 +H 1.18637 2.10284 1.18220 +H 2.48495 3.28844 1.15284 +H 4.95656 0.90742 -0.56448 +H 4.81631 0.99100 1.18851 +H 4.73243 3.48513 1.07110 +H 4.73901 3.41167 -0.69924 +H 6.85283 2.41093 1.08223 +H 6.89515 3.81382 0.25144 + +20 +-1920.8 +C 2.48307 -0.32673 1.39560 +C 2.53647 0.24895 -0.01256 +C 2.78640 1.74425 -0.01002 +C 1.55924 2.59171 0.18716 +C 4.03787 2.21518 -0.18990 +C 4.50971 3.63283 -0.22673 +N 5.47754 3.83894 0.84112 +H 2.30526 -1.40591 1.35434 +H 1.67896 0.12447 1.98493 +H 3.42777 -0.16145 1.92432 +H 1.59872 0.03234 -0.53836 +H 3.32198 -0.26966 -0.57670 +H 0.83177 2.38774 -0.60606 +H 1.76128 3.66434 0.17040 +H 1.09046 2.36547 1.15017 +H 4.84169 1.49097 -0.32804 +H 3.70130 4.35994 -0.12703 +H 4.99433 3.81897 -1.19117 +H 5.00644 3.70086 1.73445 +H 5.77976 4.81091 0.83001 + +16 +-1664.61 +C 2.13683 -0.68086 1.44430 +C 2.61721 -0.18494 0.08821 +C 3.01035 1.27883 0.10592 +C 1.86672 2.25598 0.21347 +C 4.30674 1.63646 0.00000 +C 4.77607 2.96181 0.00000 +N 5.16029 4.04680 0.00000 +H 1.91640 -1.75226 1.39579 +H 1.22258 -0.16817 1.76023 +H 2.89965 -0.52756 2.21583 +H 1.83246 -0.34012 -0.66127 +H 3.46432 -0.80588 -0.22822 +H 1.12941 2.05947 -0.57163 +H 2.17994 3.29846 0.10682 +H 1.37269 2.16038 1.18498 +H 5.07239 0.87161 -0.08459 + +22 +-2061.19 +C 2.92089 -0.89980 -1.10220 +C 2.49790 0.04617 0.01546 +C 3.05913 1.49324 -0.07371 +C 2.56847 2.17790 -1.36604 +C 2.49983 2.29559 1.12187 +C 4.61098 1.53364 -0.06725 +N 5.21821 0.89359 1.09695 +H 2.48335 -1.88955 -0.93310 +H 4.00608 -1.02380 -1.14094 +H 2.57261 -0.55188 -2.07849 +H 2.78853 -0.40467 0.97297 +H 1.40024 0.08632 0.02558 +H 2.98619 1.70401 -2.26047 +H 2.86667 3.23256 -1.38956 +H 1.47618 2.14060 -1.44457 +H 2.74376 1.82288 2.07927 +H 1.40758 2.37268 1.06705 +H 2.90282 3.31456 1.13811 +H 4.95345 2.57568 -0.10460 +H 5.00469 1.05026 -0.96893 +H 4.95602 1.39633 1.94334 +H 6.23235 0.96663 1.02977 + +18 +-1801.05 +C 1.02557 -0.23942 0.01684 +C 2.53719 -0.03905 0.01454 +C 3.02739 1.43282 0.00000 +C 2.53209 2.16520 -1.25917 +C 2.53224 2.18976 1.24409 +C 4.47139 1.43282 0.00000 +N 5.62240 1.43282 0.00000 +H 0.79544 -1.31018 0.02727 +H 0.56023 0.18630 -0.87580 +H 0.56066 0.20350 0.90131 +H 2.94776 -0.57003 -0.85644 +H 2.94812 -0.55284 0.89564 +H 2.82495 1.63139 -2.17134 +H 2.95608 3.17510 -1.32476 +H 1.44215 2.27161 -1.26672 +H 2.82496 1.67420 2.16716 +H 1.44203 2.29660 1.24992 +H 2.95620 3.20109 1.29012 + +22 +-2062. +C 3.51107 -1.10612 -0.42488 +C 2.82532 -0.16788 0.55832 +C 3.30445 1.29948 0.46362 +C 2.41119 2.16809 1.36259 +C 4.82150 1.47045 0.75272 +C 5.30108 2.91177 0.55912 +N 5.18699 1.01284 2.09518 +H 3.04212 -2.09480 -0.38687 +H 4.57035 -1.23744 -0.18719 +H 3.42665 -0.73156 -1.44981 +H 2.95971 -0.55132 1.57680 +H 1.74718 -0.20209 0.35590 +H 3.13132 1.63165 -0.56965 +H 2.50646 1.89336 2.41783 +H 1.35782 2.04956 1.08464 +H 2.64871 3.23080 1.25984 +H 5.37799 0.85753 0.03498 +H 4.89480 3.59000 1.31686 +H 5.00971 3.28787 -0.42751 +H 6.39408 2.96719 0.62373 +H 4.74732 1.60712 2.79671 +H 6.19175 1.11995 2.23119 + +18 +-1802. +C 3.40398 -0.72258 -0.63505 +C 2.70749 -0.01647 0.51968 +C 3.16256 1.44354 0.71473 +C 2.31023 2.11547 1.79852 +C 4.66677 1.60633 1.00541 +C 5.11171 0.90219 2.21735 +N 5.46579 0.34796 3.17335 +H 2.96649 -1.71500 -0.78603 +H 4.47144 -0.85981 -0.43902 +H 3.29076 -0.15844 -1.56626 +H 2.85790 -0.59435 1.43905 +H 1.62820 -0.02779 0.32155 +H 2.96102 1.98008 -0.22284 +H 2.41722 1.61614 2.76719 +H 1.24946 2.09019 1.52583 +H 2.59499 3.16584 1.92206 +H 4.89879 2.67353 1.10889 +H 5.25106 1.25514 0.14794 + +14 +-1495.81 +C 1.03721 -0.14929 -0.29794 +C 2.52409 -0.02401 0.01606 +C 3.02739 1.43282 0.00000 +C 2.42325 2.20878 1.10788 +C 1.93323 2.84110 2.00300 +C 4.47079 1.45269 0.03625 +N 5.62133 1.46852 0.06514 +H 0.74892 -1.20493 -0.33091 +H 0.80341 0.29502 -1.27065 +H 0.42179 0.34000 0.46292 +H 3.07603 -0.61288 -0.72884 +H 2.72417 -0.48984 0.99031 +H 2.70579 1.89235 -0.94409 +H 1.50297 3.40407 2.80059 + +22 +-2060.31 +C 1.23751 -0.71608 1.65085 +C 2.72629 -0.39942 1.63867 +C 3.06737 1.03378 1.17214 +C 2.34500 2.13532 1.98035 +C 2.69075 2.18220 3.46207 +C 4.60322 1.19596 1.15924 +N 5.02568 2.50453 0.67171 +H 1.08361 -1.78024 1.85590 +H 0.77753 -0.48688 0.68485 +H 0.71435 -0.15462 2.42967 +H 3.21771 -1.11323 0.96482 +H 3.14040 -0.58611 2.63694 +H 2.71738 1.12699 0.13387 +H 1.26047 2.01389 1.87593 +H 2.56673 3.11585 1.54089 +H 2.45031 1.24062 3.96304 +H 2.11436 2.97395 3.95219 +H 3.75026 2.40082 3.62023 +H 5.04588 0.42837 0.51417 +H 5.01424 1.04094 2.16367 +H 4.69762 2.63643 -0.28466 +H 6.04291 2.53975 0.63475 + +19 +-1924.7 +C 1.00145 0.00430 -0.00457 +C 2.53451 -0.01637 -0.03058 +C 3.05201 -1.23824 -0.81149 +C 3.32985 -0.67906 -2.16783 +C 3.35445 0.65827 -2.15671 +C 3.09458 1.21236 -0.78580 +C 4.38064 1.74358 -0.15897 +H 0.63905 0.88390 0.53753 +H 0.61371 -0.88484 0.50333 +H 0.57576 0.02961 -1.01333 +H 2.88512 -0.05025 1.00828 +H 2.31952 -2.04994 -0.85075 +H 3.97960 -1.62378 -0.37482 +H 3.52060 -1.29046 -3.03944 +H 3.56411 1.27590 -3.01940 +H 2.35544 2.01979 -0.83465 +H 5.15246 0.96892 -0.09052 +H 4.18779 2.11518 0.85244 +H 4.78816 2.57122 -0.74944 + +18 +-1802.28 +C 2.84378 -0.88339 -1.08349 +C 2.47702 -0.00342 0.10696 +C 3.02739 1.43282 0.00000 +C 2.47593 2.28078 1.16429 +C 2.83718 3.75819 1.06094 +C 4.47139 1.43282 0.00000 +N 5.62240 1.43282 0.00000 +H 2.35791 -1.85991 -0.99081 +H 3.92255 -1.05419 -1.13930 +H 2.51524 -0.42910 -2.02331 +H 2.83621 -0.48341 1.02683 +H 1.38215 0.03317 0.17596 +H 2.66571 1.86775 -0.94076 +H 2.83842 1.89296 2.12455 +H 1.38190 2.20066 1.18253 +H 3.91637 3.91572 1.15066 +H 2.35246 4.31947 1.86625 +H 2.50388 4.17876 0.10672 + +18 +-1768.22 +C 1.00119 -0.05362 0.00313 +C 2.52000 0.00000 0.00000 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +C 3.88132 3.84424 0.00000 +C 2.72283 4.84799 -0.01606 +N 3.20307 6.23068 0.01411 +H 0.65714 -1.09298 0.00308 +H 0.58510 0.44214 -0.88106 +H 0.58879 0.44084 0.88978 +H 2.89547 -0.53281 -0.88085 +H 2.89914 -0.53411 0.87848 +H 4.52463 4.01252 -0.87221 +H 4.50322 4.01508 0.88727 +H 2.06337 4.68107 0.84408 +H 2.11729 4.70555 -0.91885 +H 3.70082 6.39955 0.88769 +H 2.40176 6.86135 0.01932 + +18 +-1767.49 +C 1.00101 -0.05370 0.00248 +C 2.52000 0.00000 0.00000 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +C 3.88132 3.84424 0.00000 +C 4.92949 4.05570 -1.09141 +N 2.76047 4.76004 -0.19373 +H 0.65726 -1.09300 0.00189 +H 0.58550 0.44238 -0.88161 +H 0.58850 0.44034 0.88911 +H 2.89587 -0.53281 -0.88068 +H 2.89885 -0.53403 0.87865 +H 4.33948 4.06927 0.96967 +H 4.52086 3.86208 -2.08964 +H 5.78072 3.38124 -0.94823 +H 5.31150 5.08180 -1.07476 +H 2.31830 4.55483 -1.08829 +H 3.11068 5.71287 -0.26049 + +14 +-1492.4 +C 1.00209 -0.05413 0.00306 +C 2.52000 0.00000 0.00000 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +C 3.88132 3.84424 0.00000 +C 3.29840 5.16536 0.00000 +N 2.83375 6.21841 0.00000 +H 0.65740 -1.09393 0.00268 +H 0.58476 0.44181 -0.88124 +H 0.58842 0.43996 0.89010 +H 2.89561 -0.53278 -0.88082 +H 2.89921 -0.53409 0.87847 +H 4.57161 3.87104 -0.85952 +H 4.57161 3.87104 0.85952 + +20 +-1920.45 +C 1.14706 -0.55587 -0.05491 +C 2.64995 -0.32994 0.00449 +C 2.99275 1.15921 -0.04103 +C 4.47769 1.37936 0.02139 +C 5.18605 1.97284 -0.95327 +C 6.65976 2.21033 -0.90276 +N 7.29153 1.56502 -2.04271 +H 0.92285 -1.62665 -0.01954 +H 0.72585 -0.15113 -0.98083 +H 0.64429 -0.07525 0.79061 +H 3.12407 -0.85098 -0.83609 +H 3.04305 -0.77932 0.92460 +H 2.53013 1.67336 0.80972 +H 2.57198 1.60688 -0.94984 +H 4.98176 1.03605 0.92251 +H 4.67960 2.32386 -1.85041 +H 7.09897 1.83061 0.02619 +H 6.85101 3.28753 -0.94391 +H 7.14910 0.55871 -1.96642 +H 8.29757 1.71140 -1.98966 + +16 +-1660.91 +C 1.01146 -0.23604 0.15197 +C 2.52490 -0.08763 0.13174 +C 2.94046 1.35871 -0.13821 +C 4.43568 1.50392 -0.15111 +C 5.13587 1.92237 -1.21684 +C 6.55213 2.05485 -1.19108 +N 7.70526 2.16463 -1.17482 +H 0.73520 -1.27721 0.34571 +H 0.57560 0.05793 -0.80822 +H 0.56692 0.38507 0.93616 +H 2.93967 -0.74815 -0.63943 +H 2.93006 -0.42289 1.09432 +H 2.53542 2.01352 0.64260 +H 2.51026 1.69453 -1.08972 +H 4.95444 1.25789 0.77529 +H 4.63936 2.17734 -2.14655 + +20 +-1919.51 +C 0.91822 0.14801 0.05893 +C 2.42203 -0.08219 0.04801 +C 3.18727 1.24037 -0.03344 +C 4.68696 1.03287 -0.03415 +C 5.38607 1.04591 -1.18302 +C 5.35832 0.81170 1.29594 +N 5.26233 2.00420 2.12599 +H 0.38793 -0.80920 0.09139 +H 0.59557 0.68470 -0.83932 +H 0.61849 0.73225 0.93507 +H 2.67926 -0.71599 -0.80943 +H 2.70288 -0.63430 0.95204 +H 2.89900 1.89438 0.79806 +H 2.88564 1.77270 -0.94490 +H 4.89730 1.20187 -2.13984 +H 6.46132 0.89813 -1.19882 +H 6.41671 0.55611 1.16453 +H 4.89246 -0.03345 1.81359 +H 5.72373 2.77294 1.64143 +H 5.78900 1.85392 2.98383 + +16 +-1658.95 +C 1.29624 -0.34101 -0.45742 +C 2.78818 -0.43381 -0.17635 +C 3.42053 0.95515 -0.05170 +C 4.90237 0.88089 0.22790 +C 5.40062 1.08705 1.45936 +C 5.79279 0.62138 -0.86136 +N 6.51138 0.41319 -1.74747 +H 0.86133 -1.34276 -0.52900 +H 1.10733 0.17994 -1.40132 +H 0.77844 0.19761 0.34274 +H 3.26798 -1.00045 -0.98314 +H 2.94277 -0.99955 0.75058 +H 2.91366 1.51269 0.74689 +H 3.25145 1.52832 -0.97274 +H 4.75275 1.29621 2.30557 +H 6.46953 1.04635 1.65703 + +22 +-2061.5 +C 1.59339 2.08310 -1.40423 +C 2.85516 2.35565 -0.59921 +C 3.96363 1.35936 -0.94691 +C 5.24155 1.53832 -0.10010 +C 6.22723 0.40496 -0.40975 +C 5.90930 2.91958 -0.25463 +N 6.27728 3.24015 -1.62951 +H 0.81175 2.80199 -1.13872 +H 1.21010 1.07661 -1.20758 +H 1.78715 2.17375 -2.47812 +H 2.62047 2.29235 0.46936 +H 3.18147 3.38034 -0.80337 +H 4.20365 1.43560 -2.01486 +H 3.57975 0.34248 -0.79031 +H 4.95954 1.43644 0.95674 +H 6.50136 0.38177 -1.46947 +H 5.78660 -0.56629 -0.15955 +H 7.14420 0.51350 0.17905 +H 6.80951 2.96085 0.37010 +H 5.23977 3.70056 0.12069 +H 6.97124 2.57472 -1.96622 +H 6.72690 4.15440 -1.65389 + +22 +-2064.75 +C 0.94164 1.48653 0.98048 +C 2.42733 1.76677 1.15870 +C 3.24009 1.23113 -0.02692 +C 4.76772 1.47212 0.05290 +C 5.38665 0.80058 1.28651 +C 5.43143 0.90602 -1.21412 +N 5.04634 2.91153 0.12088 +H 0.37854 1.87033 1.83700 +H 0.75202 0.41111 0.90420 +H 0.55647 1.96929 0.07661 +H 2.75729 1.29771 2.09190 +H 2.57181 2.84703 1.26488 +H 2.85043 1.68527 -0.94905 +H 3.05447 0.15259 -0.11878 +H 5.02378 1.24222 2.22093 +H 6.47896 0.89809 1.28798 +H 5.15136 -0.26951 1.30894 +H 5.03929 1.38336 -2.11983 +H 5.25116 -0.17148 -1.30303 +H 6.51714 1.05880 -1.20219 +H 4.68874 3.37336 -0.71461 +H 6.05320 3.07145 0.12501 + +17 +-1787.48 +C 1.02884 0.03437 0.11988 +C 2.54763 -0.02176 -0.04728 +C 2.97644 -1.24881 -0.87686 +C 3.43945 -0.66545 -2.17473 +C 3.49874 0.66914 -2.13106 +C 3.06985 1.15507 -0.84403 +C 3.14987 2.42675 -0.43762 +H 0.72752 0.91805 0.69376 +H 0.66819 -0.85048 0.65606 +H 0.51541 0.07279 -0.84823 +H 3.01846 -0.06067 0.94301 +H 2.15952 -1.96062 -1.03061 +H 3.80631 -1.77550 -0.39358 +H 3.72457 -1.26303 -3.02956 +H 3.83562 1.30488 -2.93767 +H 2.82033 2.71755 0.55454 +H 3.55135 3.20442 -1.07859 + +18 +-1802.15 +C 1.12610 -0.26834 0.23384 +C 2.62527 -0.18438 -0.00951 +C 3.15766 1.22641 0.26554 +C 4.66403 1.36398 -0.01698 +C 5.08599 2.83127 0.06461 +C 5.46249 0.56717 0.93574 +N 6.09076 -0.05910 1.68238 +H 0.76556 -1.28168 0.03115 +H 0.58283 0.42229 -0.41895 +H 0.88345 -0.02284 1.27269 +H 2.83630 -0.46476 -1.04802 +H 3.12776 -0.91533 0.63353 +H 2.94231 1.49998 1.30696 +H 2.60863 1.93519 -0.36793 +H 4.86908 1.00812 -1.03441 +H 4.90231 3.24676 1.06224 +H 4.53368 3.43678 -0.66180 +H 6.15494 2.94442 -0.14923 + +18 +-1766.1 +C 0.94970 0.00552 0.01618 +C 2.46982 0.00920 0.01614 +C 3.02739 1.43282 0.00000 +C 4.47139 1.43282 0.00000 +C 5.66155 1.43282 0.00000 +C 7.10555 1.43282 0.00000 +N 7.60658 2.79956 0.01818 +H 0.57329 -1.02208 0.02783 +H 0.55554 0.50133 -0.87705 +H 0.55554 0.52144 0.89796 +H 2.83101 -0.54571 -0.85804 +H 2.83101 -0.52575 0.90267 +H 2.65577 1.98175 0.87336 +H 2.65578 1.96181 -0.88559 +H 7.48719 0.91896 -0.88865 +H 7.48972 0.89947 0.87542 +H 7.23831 3.29340 -0.79277 +H 8.61821 2.78354 -0.08792 + +14 +-1494.33 +C 0.93983 0.01937 0.00615 +C 2.46049 0.01351 0.00463 +C 3.02739 1.43282 0.00000 +C 4.47135 1.42323 -0.00144 +C 5.66149 1.41533 -0.00263 +C 7.19666 1.40432 -0.00417 +N 8.35827 1.39590 -0.00533 +H 0.55694 -1.00597 0.00947 +H 0.54858 0.52514 -0.88235 +H 0.55038 0.53021 0.89255 +H 2.81701 -0.53722 -0.87476 +H 2.81879 -0.53219 0.88643 +H 2.66018 1.97675 0.87836 +H 2.65839 1.97173 -0.88070 + +22 +-2063.98 +C 1.09061 0.04522 -0.64020 +C 2.59437 0.21376 -0.49186 +C 2.96719 1.66307 -0.17612 +C 4.48425 1.82598 -0.02538 +C 4.90362 3.26293 0.32618 +C 6.40920 3.33730 0.57849 +N 4.54074 4.18926 -0.74708 +H 0.84744 -0.99542 -0.87547 +H 0.70288 0.67542 -1.44676 +H 0.57299 0.31445 0.28578 +H 3.08472 -0.10189 -1.42033 +H 2.95375 -0.44676 0.30597 +H 2.47203 1.97570 0.75124 +H 2.59498 2.31216 -0.97716 +H 4.97975 1.50638 -0.95166 +H 4.83445 1.14964 0.76523 +H 4.38223 3.57377 1.23900 +H 6.98147 3.03614 -0.30638 +H 6.69545 2.67737 1.40474 +H 6.71351 4.35501 0.84818 +H 5.02075 3.92607 -1.60711 +H 4.86760 5.12696 -0.51721 + +18 +-1802.11 +C 0.94792 -0.07594 0.01301 +C 2.46789 -0.04248 0.01643 +C 2.99726 1.39145 0.00680 +C 4.52673 1.41926 0.00339 +C 5.05846 2.85218 0.00583 +C 6.52659 2.87029 -0.00300 +N 7.68799 2.88613 -0.01034 +H 0.59171 -1.11081 0.02393 +H 0.54689 0.41189 -0.88115 +H 0.54211 0.43236 0.89349 +H 2.84132 -0.58363 -0.86071 +H 2.83693 -0.56929 0.90413 +H 2.62143 1.92739 0.88691 +H 2.61838 1.91739 -0.87805 +H 4.90192 0.88601 -0.87962 +H 4.90685 0.88141 0.88139 +H 4.69222 3.38325 0.89209 +H 4.68129 3.39096 -0.87100 + +22 +-2056.03 +C 2.23474 -1.80462 0.11012 +C 3.50424 -0.98115 0.25617 +C 3.30644 0.45328 -0.23358 +C 4.58756 1.27579 -0.07108 +C 4.39776 2.71121 -0.56853 +N 5.63140 3.46993 -0.36100 +C 5.49485 4.83786 -0.84064 +H 2.39819 -2.82140 0.48201 +H 1.92873 -1.87223 -0.93876 +H 1.41144 -1.36320 0.68124 +H 4.31006 -1.46058 -0.31170 +H 3.80864 -0.97577 1.30929 +H 2.49311 0.92580 0.33103 +H 3.00492 0.44431 -1.28838 +H 5.40184 0.79517 -0.62764 +H 4.88035 1.28606 0.98596 +H 3.57373 3.18086 -0.01860 +H 4.13328 2.69799 -1.63302 +H 6.39979 3.01515 -0.85329 +H 4.68377 5.36173 -0.32389 +H 5.31084 4.86836 -1.91970 +H 6.42009 5.38798 -0.64136 + +20 +-1914.16 +C 2.62316 -1.50910 0.95513 +C 3.62917 -0.81940 0.04675 +C 3.22726 0.59877 -0.24059 +C 3.97153 1.66697 0.08756 +C 3.58673 3.08724 -0.19153 +N 4.61417 3.70269 -1.02626 +C 4.29886 5.09860 -1.29411 +H 2.93071 -2.54242 1.14307 +H 1.62763 -1.53075 0.49971 +H 2.54614 -0.99744 1.92006 +H 3.69720 -1.36453 -0.90196 +H 4.62194 -0.86067 0.51092 +H 2.27945 0.73923 -0.75568 +H 4.92141 1.52687 0.60044 +H 3.50812 3.61545 0.76611 +H 2.60887 3.13734 -0.68492 +H 4.65865 3.19445 -1.90911 +H 4.26405 5.68146 -0.36771 +H 3.34338 5.20268 -1.81898 +H 5.07889 5.53360 -1.92694 + +20 +-1913.58 +C 0.30998 -0.49356 0.36405 +C 1.78145 -0.09659 0.30794 +C 2.09500 1.33545 -0.09169 +C 1.16730 2.25548 -0.41544 +C 3.56509 1.70007 -0.07625 +N 4.29072 0.93819 -1.08905 +C 5.70363 1.28669 -1.09300 +H 0.21758 -1.54106 0.66992 +H -0.16788 -0.39063 -0.61564 +H -0.24032 0.11462 1.08923 +H 2.28165 -0.77724 -0.39120 +H 2.21726 -0.27962 1.29782 +H 0.10597 2.03418 -0.42736 +H 1.44693 3.26994 -0.68467 +H 3.96676 1.48856 0.92283 +H 3.69510 2.77545 -0.25353 +H 3.88846 1.15086 -2.00094 +H 6.16989 1.06681 -0.12684 +H 5.85651 2.34478 -1.33175 +H 6.22365 0.69310 -1.85151 + +22 +-2055.09 +C 2.81774 -1.26732 1.19532 +C 2.14109 0.08957 1.32127 +C 2.88135 1.22133 0.58021 +C 2.06747 2.51756 0.67515 +C 4.33763 1.44526 1.04358 +N 4.43938 1.80145 2.46036 +C 5.82538 2.03038 2.84598 +H 2.19675 -2.04047 1.66012 +H 3.79046 -1.28187 1.69672 +H 2.96381 -1.53783 0.14453 +H 2.02007 0.33565 2.38227 +H 1.12765 0.00203 0.90982 +H 2.92484 0.94783 -0.48273 +H 1.93839 2.84072 1.71381 +H 1.07071 2.38022 0.24168 +H 2.55872 3.32710 0.12437 +H 4.77156 2.24961 0.43564 +H 4.92805 0.54410 0.83934 +H 4.05632 1.04876 3.03081 +H 6.26221 2.85986 2.28050 +H 6.43636 1.13397 2.69821 +H 5.86886 2.29630 3.90644 + +22 +-2055.72 +C 2.31652 -0.87605 -1.32428 +C 2.01765 -0.04698 -0.07942 +C 2.73725 1.32683 -0.00508 +C 2.27835 2.22398 -1.17419 +C 2.33559 2.03074 1.30753 +N 4.20472 1.21799 -0.12393 +C 4.87239 0.43870 0.90883 +H 1.79714 -1.83823 -1.26163 +H 3.38574 -1.08290 -1.42710 +H 1.96938 -0.37658 -2.23343 +H 2.26406 -0.64914 0.80394 +H 0.93232 0.11289 -0.03311 +H 2.60713 1.83433 -2.14389 +H 2.68128 3.23977 -1.08028 +H 1.18587 2.30615 -1.20229 +H 2.55751 1.41605 2.18650 +H 1.25961 2.24046 1.32438 +H 2.85753 2.98759 1.42476 +H 4.61332 2.15275 -0.14421 +H 4.52328 -0.59668 0.93847 +H 4.76436 0.88720 1.90024 +H 5.94387 0.40277 0.68630 + +19 +-1926.01 +C 0.97560 0.03114 -0.02159 +C 2.49991 0.00943 0.00046 +C 3.05401 -1.27127 0.64483 +C 3.38757 -0.91061 2.09236 +C 3.56232 0.56921 2.02788 +C 3.07339 1.07886 0.88883 +C 3.06387 2.51566 0.50230 +H 0.59030 -0.78917 -0.63675 +H 0.60281 0.97004 -0.44492 +H 0.55175 -0.07576 0.98339 +H 2.88425 0.10125 -1.02161 +H 3.97713 -1.56674 0.12704 +H 2.36732 -2.12225 0.58127 +H 4.29796 -1.41607 2.42539 +H 2.56814 -1.16697 2.77114 +H 4.00353 1.15098 2.82600 +H 2.77616 2.63809 -0.54669 +H 4.05771 2.95833 0.62503 +H 2.34917 3.07386 1.11491 + +22 +-2055.34 +C 0.95129 -0.52013 0.09517 +C 2.23879 -0.31913 0.88266 +C 2.68353 1.15726 0.99613 +C 1.60664 2.07418 1.61731 +C 1.21321 1.72395 3.04650 +N 3.95487 1.17307 1.74474 +C 4.61872 2.47013 1.72993 +H 0.77005 -1.58902 -0.05862 +H 1.01080 -0.04194 -0.88736 +H 0.08592 -0.11634 0.62875 +H 3.02912 -0.89179 0.37905 +H 2.12201 -0.76702 1.87712 +H 2.87834 1.51422 -0.02469 +H 0.70713 2.05995 0.99083 +H 1.94872 3.11571 1.59430 +H 0.76515 0.72817 3.10665 +H 0.47252 2.44159 3.41384 +H 2.07372 1.75943 3.72074 +H 4.58753 0.48281 1.33939 +H 4.06841 3.21444 2.31239 +H 4.76511 2.84016 0.71047 +H 5.60552 2.37324 2.19432 + +18 +-1759.92 +C 1.00068 -0.05375 0.00334 +C 2.52000 0.00000 0.00000 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +C 3.88132 3.84424 0.00000 +N 2.75529 4.76744 -0.11931 +C 3.20347 6.15040 -0.06072 +H 0.65734 -1.09296 0.00331 +H 0.58506 0.44193 -0.88065 +H 0.58899 0.44058 0.88991 +H 2.89539 -0.53276 -0.88091 +H 2.89930 -0.53414 0.87840 +H 4.57366 3.99074 -0.83701 +H 4.43528 4.03772 0.92625 +H 2.10473 4.58675 0.64405 +H 3.89164 6.37917 -0.88088 +H 3.69443 6.37481 0.89185 +H 2.34143 6.81739 -0.15940 + +22 +-2056.74 +C 1.47199 0.55750 -2.21365 +C 2.50055 1.48614 -1.58363 +C 3.87930 0.82136 -1.51399 +C 4.96237 1.68690 -0.82957 +C 6.21768 0.83134 -0.61771 +N 5.24370 2.87874 -1.64514 +C 6.19350 3.79432 -1.02650 +H 0.49214 1.04363 -2.24579 +H 1.37356 -0.36842 -1.63909 +H 1.75626 0.29848 -3.23809 +H 2.16913 1.75839 -0.57455 +H 2.54065 2.40753 -2.17433 +H 4.20601 0.55075 -2.52678 +H 3.77703 -0.12083 -0.95993 +H 4.58198 1.99756 0.15220 +H 6.67371 0.54789 -1.57288 +H 5.97196 -0.08968 -0.07760 +H 6.97003 1.35652 -0.02078 +H 4.37554 3.38601 -1.80888 +H 7.20446 3.37736 -1.00772 +H 5.89202 4.06788 -0.01018 +H 6.24316 4.71428 -1.61834 + +17 +-1645.53 +C 0.96233 -0.14430 -0.13237 +C 2.44293 0.04035 -0.03571 +C 3.07670 1.21896 0.10705 +C 2.43872 2.57300 0.15594 +C 4.56357 1.17794 0.21039 +N 5.29186 2.24305 0.33636 +N 6.61703 1.98012 0.40838 +H 0.70116 -1.16921 0.14550 +H 0.62187 0.02522 -1.15654 +H 0.42142 0.51839 0.54706 +H 3.01898 -0.88330 -0.08037 +H 1.35521 2.53370 0.02004 +H 2.83809 3.21187 -0.64025 +H 2.63519 3.05425 1.11961 +H 5.02271 0.16941 0.17668 +H 7.11245 2.83750 0.66629 +H 6.98616 1.73420 -0.51381 + +17 +-1673.91 +C 0.85018 -0.06019 -0.29822 +C 2.33794 0.07784 -0.37358 +C 3.08405 1.14163 -0.01421 +C 2.56133 2.41540 0.57972 +C 4.57461 1.03479 -0.19758 +N 5.22551 -0.16186 -0.24417 +N 5.34804 2.06990 -0.30289 +H 0.58983 -0.86631 0.39397 +H 0.45738 -0.32010 -1.28622 +H 0.34038 0.84783 0.02812 +H 2.82814 -0.79149 -0.81035 +H 1.54488 2.31928 0.96818 +H 2.56219 3.21295 -0.16918 +H 3.18435 2.72905 1.42412 +H 4.86657 -0.87440 0.37884 +H 6.22659 -0.02338 -0.14872 +H 4.80922 2.93792 -0.28845 + +17 +-1647.61 +C 1.10409 -0.29426 0.71434 +C 2.58446 -0.24498 0.50869 +C 3.24734 0.88162 0.21059 +C 4.72481 0.99028 0.00782 +C 5.55476 -0.27066 -0.14177 +N 5.21908 2.20128 -0.00967 +N 6.55861 2.31011 -0.14750 +H 0.88030 -0.65454 1.72307 +H 0.65132 -0.98279 -0.00557 +H 0.63453 0.68659 0.59029 +H 3.10330 -1.19086 0.63140 +H 2.72001 1.82838 0.12114 +H 4.96195 -1.09821 -0.53771 +H 5.96078 -0.54996 0.83447 +H 6.37915 -0.11468 -0.84319 +H 6.80481 3.29568 -0.26700 +H 7.03513 2.02038 0.70975 + +17 +-1638.81 +C 0.74546 0.97795 -0.76617 +C 2.23648 0.89354 -0.82145 +C 3.05758 1.55850 0.00815 +C 4.55418 1.45971 -0.03644 +C 5.11937 2.82322 -0.34346 +N 5.80870 3.47045 0.54429 +N 6.24746 4.66903 0.09988 +H 0.35687 1.32533 -1.72812 +H 0.39772 1.66498 0.01133 +H 0.32451 -0.01130 -0.56201 +H 2.65006 0.23811 -1.58476 +H 2.64058 2.20333 0.78005 +H 4.89400 0.77032 -0.81615 +H 4.93031 1.10671 0.92898 +H 4.92535 3.22828 -1.35422 +H 6.94560 5.03260 0.75447 +H 5.49260 5.35958 0.12317 + +17 +-1671.95 +C 0.77335 1.45597 -1.10574 +C 2.25496 1.25937 -1.11540 +C 3.05886 1.58856 -0.09193 +C 4.54691 1.38870 -0.08866 +C 5.22250 2.75213 -0.03923 +N 5.48054 3.41635 -1.19976 +N 5.52591 3.32676 1.08041 +H 0.48429 2.15330 -1.89787 +H 0.41438 1.85343 -0.15101 +H 0.27044 0.50107 -1.28690 +H 2.67431 0.81816 -2.01703 +H 2.63257 2.02912 0.80804 +H 4.88752 0.85558 -0.98321 +H 4.84080 0.79982 0.78632 +H 4.82115 3.26106 -1.95330 +H 5.67700 4.39793 -1.03205 +H 5.26558 2.72659 1.86991 + +17 +-1640.96 +C 1.11024 0.11905 -0.93266 +C 2.30780 0.08782 -0.04016 +C 2.71495 -0.99560 0.63727 +C 3.13252 1.33376 0.07822 +C 2.39631 2.61978 0.39813 +N 4.42500 1.25878 -0.09974 +N 5.11428 2.41799 -0.00491 +H 1.36457 0.56374 -1.90047 +H 0.30165 0.70279 -0.48311 +H 0.72557 -0.88815 -1.12553 +H 2.17603 -1.93518 0.58182 +H 3.60814 -0.97245 1.25687 +H 1.35823 2.42668 0.68066 +H 2.40759 3.27328 -0.47918 +H 2.87767 3.12855 1.23887 +H 6.11543 2.20823 0.01128 +H 4.98210 2.98132 -0.84805 + +17 +-1638.51 +C 3.34513 -1.54573 -0.94366 +C 2.91749 -0.59012 0.13675 +C 2.15688 -0.99179 1.16987 +C 3.34960 0.84695 -0.02428 +C 4.84956 0.94894 0.10671 +N 5.57821 1.30433 -0.90502 +N 6.89835 1.34501 -0.61465 +H 3.02919 -1.17730 -1.92480 +H 2.90816 -2.54049 -0.80709 +H 4.43343 -1.66043 -0.94719 +H 1.83331 -2.02330 1.26975 +H 1.82824 -0.30000 1.94009 +H 2.91050 1.48534 0.74976 +H 3.02882 1.23130 -0.99869 +H 5.28185 0.71597 1.09874 +H 7.38579 1.85712 -1.35570 +H 7.30014 0.40363 -0.65511 + +19 +-1924.09 +C 0.96779 0.04529 0.00104 +C 2.48978 -0.00440 0.02969 +C 3.08190 1.11773 0.88470 +C 4.49605 0.63578 1.17706 +C 4.33701 -0.85708 1.44256 +C 3.10998 -1.23668 0.65251 +C 2.64327 -2.48973 0.57730 +H 0.55990 -0.72586 -0.66087 +H 0.62246 1.01606 -0.37014 +H 0.54079 -0.10570 0.99867 +H 2.87282 0.09234 -0.99492 +H 2.52498 1.24134 1.82228 +H 3.07993 2.07893 0.36128 +H 5.13915 0.79930 0.30260 +H 4.94534 1.15976 2.02641 +H 5.22489 -1.40890 1.12230 +H 4.16547 -1.03529 2.50945 +H 1.74850 -2.73533 0.01443 +H 3.15065 -3.30798 1.07958 + +17 +-1672.11 +C 3.30064 -0.94158 1.94271 +C 3.36162 -0.79717 0.44695 +C 3.19181 -1.85283 -0.36765 +C 3.57687 0.59938 -0.08761 +C 5.02046 1.03655 0.13534 +N 5.97962 0.67228 -0.76096 +N 5.37765 1.72324 1.17261 +H 4.26381 -0.68898 2.39557 +H 3.04940 -1.96332 2.24603 +H 2.53495 -0.27761 2.35663 +H 3.02033 -2.85111 0.02591 +H 3.21340 -1.75048 -1.44864 +H 2.89519 1.30343 0.40213 +H 3.36853 0.64730 -1.16335 +H 5.84172 -0.22163 -1.21693 +H 6.91224 0.79283 -0.37971 +H 4.56470 1.91733 1.76654 + +17 +-1635.47 +C 0.99409 0.08615 0.09170 +C 2.49029 0.11440 -0.20665 +C 2.93159 -0.59104 -1.46680 +C 2.15847 -1.03432 -2.46729 +C 2.93553 1.55587 -0.33772 +N 3.85383 2.04193 0.43770 +N 4.12521 3.34213 0.17983 +H 0.78512 0.59044 1.04229 +H 0.62624 -0.94266 0.17092 +H 0.41171 0.60362 -0.67929 +H 3.01765 -0.34424 0.63883 +H 4.00855 -0.74760 -1.54900 +H 1.08011 -0.91686 -2.47206 +H 2.60307 -1.53036 -3.32596 +H 2.44327 2.16398 -1.12144 +H 4.97726 3.61204 0.67899 +H 3.39708 3.94793 0.56806 + +17 +-1668.15 +C 0.91809 0.00762 0.12582 +C 2.39633 0.25303 -0.16509 +C 2.80298 -0.31136 -1.50345 +C 3.73701 -1.25638 -1.67139 +C 2.72102 1.75279 -0.13449 +N 3.70441 2.20679 0.69153 +N 2.11562 2.62357 -0.87953 +H 0.62806 0.47794 1.07103 +H 0.71026 -1.06485 0.20316 +H 0.27057 0.41682 -0.65736 +H 2.97809 -0.22799 0.63285 +H 2.30282 0.08659 -2.38504 +H 4.27195 -1.69230 -0.83350 +H 3.98591 -1.61837 -2.66525 +H 4.48404 1.58076 0.85161 +H 3.98811 3.15069 0.44758 +H 1.40721 2.16621 -1.46203 + +17 +-1646.58 +C 1.01281 0.05568 -0.08189 +C 2.51361 -0.07902 -0.02300 +C 3.00198 -1.49638 -0.14112 +C 3.27782 1.01827 0.12252 +C 4.75643 1.04611 0.18546 +N 5.39471 2.16370 0.34480 +N 6.73826 2.00921 0.38433 +H 0.68398 1.09727 0.00017 +H 0.54920 -0.50401 0.73729 +H 0.63377 -0.33781 -1.03099 +H 2.55380 -2.11378 0.64492 +H 4.08449 -1.59975 -0.05105 +H 2.71193 -1.91284 -1.11160 +H 2.82499 2.00396 0.20091 +H 5.28595 0.08471 0.08637 +H 7.18118 2.93099 0.34896 +H 7.02938 1.61543 1.28268 + +17 +-1674.25 +C 0.98842 0.11533 -0.17178 +C 2.47058 -0.09237 0.00566 +C 2.88409 -1.53644 0.07773 +C 3.28972 0.97083 0.12446 +C 4.77499 0.94749 0.24077 +N 5.55391 -0.05529 -0.24001 +N 5.41036 1.94504 0.77301 +H 0.72041 1.17510 -0.23629 +H 0.43952 -0.31544 0.67205 +H 0.64778 -0.36869 -1.09317 +H 2.13782 -2.11822 0.63012 +H 3.82865 -1.68497 0.60528 +H 2.96598 -1.95768 -0.92923 +H 2.86743 1.97190 0.12920 +H 5.22127 -0.50018 -1.08534 +H 6.52493 0.23271 -0.29276 +H 4.75443 2.65330 1.11338 + +19 +-1781.77 +C 0.96849 -0.07083 -0.05894 +C 2.49860 -0.02403 0.02118 +C 2.97182 -0.70251 1.31204 +C 3.10679 -0.73976 -1.19071 +C 2.91769 1.43903 -0.04646 +N 3.52362 2.03232 0.93435 +N 3.79734 3.33072 0.67734 +H 0.60199 0.40533 -0.97592 +H 0.51344 0.46081 0.78487 +H 0.60058 -1.10266 -0.04619 +H 2.55172 -0.21278 2.19811 +H 4.06350 -0.66651 1.40358 +H 2.66933 -1.75532 1.33948 +H 2.78050 -0.28068 -2.13127 +H 2.81754 -1.79614 -1.21547 +H 4.20165 -0.68926 -1.16932 +H 2.66802 1.97830 -0.98128 +H 4.44074 3.68272 1.39157 +H 2.95670 3.90386 0.78777 + +19 +-1811.94 +C 0.96284 -0.06695 0.07828 +C 2.49469 -0.00609 -0.00869 +C 3.11744 -0.69973 1.21519 +C 2.95131 -0.76146 -1.26881 +C 2.92768 1.47344 -0.03220 +N 3.50026 2.03299 -1.13171 +N 2.74145 2.26440 0.97778 +H 0.50119 0.45024 -0.77066 +H 0.59002 0.41181 0.99041 +H 0.60580 -1.10261 0.07783 +H 2.75258 -0.27685 2.15724 +H 4.20836 -0.59541 1.21156 +H 2.88046 -1.76965 1.22784 +H 2.48240 -0.35792 -2.17284 +H 2.68505 -1.82323 -1.21240 +H 4.03757 -0.69794 -1.39943 +H 3.19045 1.71026 -2.03822 +H 3.52634 3.04602 -1.05718 +H 2.29880 1.76906 1.75644 + +19 +-1784.87 +C 0.95158 -0.11088 -0.19193 +C 2.45686 0.05867 -0.02077 +C 3.24320 -0.76795 -1.03192 +C 2.85119 1.53377 -0.09064 +C 2.66173 2.28189 -1.39518 +N 3.34623 2.06706 0.99124 +N 3.70891 3.36507 0.90533 +H 0.40599 0.52122 0.51703 +H 0.65799 -1.15088 -0.01444 +H 0.62102 0.16204 -1.19928 +H 2.72068 -0.30342 0.98186 +H 2.97415 -0.51637 -2.06298 +H 3.05213 -1.83666 -0.88840 +H 4.31948 -0.59762 -0.92048 +H 2.11307 1.68059 -2.12280 +H 3.64083 2.52686 -1.81701 +H 2.09649 3.20203 -1.22158 +H 3.90064 3.72110 1.84538 +H 4.59893 3.45683 0.40956 + +19 +-1781.51 +C 0.87777 -0.37848 0.09475 +C 2.36274 -0.20152 -0.22719 +C 2.77746 -1.18414 -1.32342 +C 2.68082 1.23316 -0.66525 +C 2.50156 2.20930 0.46799 +N 1.66032 3.18834 0.36289 +N 1.63010 3.97657 1.46057 +H 0.57464 0.25979 0.93123 +H 0.66345 -1.41493 0.37906 +H 0.25021 -0.12886 -0.76785 +H 2.93600 -0.43742 0.67819 +H 2.23222 -0.99410 -2.25495 +H 2.57685 -2.21708 -1.01870 +H 3.84907 -1.10169 -1.53576 +H 2.05858 1.53399 -1.51586 +H 3.73053 1.30390 -0.97393 +H 3.11963 2.04876 1.37110 +H 0.81518 4.59371 1.40328 +H 2.43035 4.61478 1.46583 + +19 +-1814.24 +C 0.97871 0.02104 0.10944 +C 2.47794 -0.10383 -0.16926 +C 2.69882 -0.90122 -1.45688 +C 3.11455 1.29248 -0.24711 +C 4.62735 1.23106 -0.16992 +N 5.23435 1.19621 1.04401 +N 5.36150 1.18742 -1.23192 +H 0.80112 0.54328 1.05536 +H 0.51254 -0.96711 0.18303 +H 0.47159 0.57715 -0.68622 +H 2.93103 -0.66485 0.65816 +H 2.30634 -0.36594 -2.32812 +H 2.19535 -1.87217 -1.40313 +H 3.76216 -1.09433 -1.62630 +H 2.77003 1.90855 0.59202 +H 2.81755 1.80742 -1.16831 +H 4.72599 0.78459 1.81615 +H 6.20747 0.91405 0.98388 +H 4.77715 1.21880 -2.07316 + +15 +-1685.29 +C 0.98086 0.00902 0.05929 +C 2.47827 0.03847 -0.02694 +C 3.17328 1.25302 -0.07951 +C 4.56660 1.26639 -0.16934 +C 5.27555 0.06744 -0.21054 +C 4.59295 -1.14633 -0.16340 +C 3.20003 -1.16156 -0.07320 +H 0.56669 1.01442 0.18378 +H 0.66334 -0.59017 0.91829 +H 0.56097 -0.42072 -0.85523 +H 2.63463 2.19720 -0.05084 +H 5.09779 2.21336 -0.20789 +H 6.35967 0.07901 -0.28083 +H 5.14414 -2.08191 -0.19757 +H 2.67826 -2.11521 -0.03946 + +15 +-1512.24 +C 0.93155 -0.05398 -0.07224 +C 2.45203 0.02585 0.01773 +C 3.08641 -0.72713 -1.08378 +C 3.60199 -1.34605 -1.97463 +C 2.89271 1.49412 0.00718 +N 2.73927 2.25894 -1.11249 +N 3.41646 2.06075 1.04882 +H 0.46327 0.51647 0.73740 +H 0.58867 -1.09210 0.00076 +H 0.55902 0.35152 -1.02024 +H 2.76487 -0.42027 0.96970 +H 4.06111 -1.90052 -2.76120 +H 2.81158 1.77716 -2.00128 +H 3.28796 3.11142 -1.06531 +H 3.48072 1.40091 1.83056 + +17 +-1638.41 +C 1.10696 0.01146 0.05341 +C 2.61464 0.10552 -0.02244 +C 3.38238 -1.21195 -0.06906 +C 3.47776 -1.68510 -1.49049 +C 2.97407 -2.84097 -1.94211 +N 3.13682 1.29958 -0.07661 +N 4.48358 1.36460 -0.15839 +H 0.65863 1.00853 0.09439 +H 0.82424 -0.54227 0.95228 +H 0.72792 -0.51276 -0.82742 +H 2.85533 -1.93987 0.55846 +H 4.38477 -1.09813 0.35290 +H 4.00140 -1.02617 -2.18232 +H 2.44988 -3.53256 -1.29082 +H 3.08343 -3.12054 -2.98606 +H 4.75178 2.30705 -0.45653 +H 4.90002 1.27174 0.77250 + +15 +-1484.65 +C 1.07367 -0.01098 0.02951 +C 2.58515 -0.01012 0.07853 +C 3.27497 -1.35624 -0.08311 +C 3.40761 -1.71478 -1.50359 +C 3.51419 -2.01408 -2.66283 +N 3.17762 1.14125 0.23138 +N 4.52685 1.12883 0.23290 +H 0.68051 0.99625 0.19283 +H 0.68561 -0.67435 0.80718 +H 0.74088 -0.36849 -0.94851 +H 2.67265 -2.11148 0.43452 +H 4.25385 -1.35402 0.40526 +H 3.60664 -2.28112 -3.69028 +H 4.88839 0.95708 -0.70974 +H 4.87153 2.06091 0.47772 + +15 +-1490.72 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.07348 -0.06765 -0.03807 +C 5.74836 -1.40264 -0.06794 +N 5.61347 1.11184 -0.05031 +N 6.96858 1.13567 -0.09072 +H 0.60595 1.02085 0.01167 +H 0.60597 -0.52056 0.87825 +H 0.60598 -0.50033 -0.88993 +H 5.01320 -2.21237 -0.07023 +H 6.38703 -1.51153 0.81309 +H 6.36326 -1.48516 -0.96860 +H 7.27948 2.09896 -0.24250 +H 7.36438 0.87387 0.81558 + +15 +-1482.9 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.07816 0.00000 0.00000 +C 5.61953 1.40257 -0.04398 +N 6.41455 1.84264 0.88282 +N 6.80629 3.11917 0.66306 +H 0.60601 1.02089 0.01165 +H 0.60592 -0.52048 0.87827 +H 0.60592 -0.50031 -0.88992 +H 5.45732 -0.52132 -0.88541 +H 5.47020 -0.51413 0.88371 +H 5.32242 2.02517 -0.90951 +H 6.87158 3.60005 1.56605 +H 7.77822 3.12299 0.33778 + +15 +-1518.37 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.07816 0.00000 0.00000 +C 5.62814 1.41715 -0.08215 +N 5.79848 2.00872 -1.29885 +N 5.91601 2.10887 0.97487 +H 0.60605 1.02090 0.01149 +H 0.60592 -0.52035 0.87835 +H 0.60594 -0.50042 -0.88986 +H 5.46336 -0.56829 -0.85399 +H 5.46633 -0.47607 0.90700 +H 5.13139 1.74884 -2.01619 +H 5.91782 3.01296 -1.20812 +H 5.72168 1.56257 1.82110 + +17 +-1644.12 +C 2.44779 -0.82402 1.22309 +C 2.84809 -0.18895 -0.09950 +C 3.08672 1.28578 0.04990 +C 4.26626 1.87007 -0.20564 +C 4.42500 3.32929 -0.04070 +N 5.55473 3.91283 -0.29049 +N 5.51697 5.25052 -0.09179 +H 2.27271 -1.89647 1.08956 +H 1.52719 -0.37823 1.61488 +H 3.23390 -0.70030 1.97564 +H 2.04937 -0.34338 -0.83392 +H 3.74056 -0.69448 -0.48638 +H 2.23679 1.88192 0.37542 +H 5.14019 1.32048 -0.53496 +H 3.53499 3.88627 0.30606 +H 6.46998 5.62084 -0.13662 +H 5.02349 5.71417 -0.85905 + +17 +-1672.95 +C 2.66928 -0.66651 1.52657 +C 3.19203 -0.27390 0.15362 +C 3.11675 1.21028 -0.05961 +C 4.19572 1.98547 -0.25189 +C 4.09347 3.45150 -0.48536 +N 2.92722 4.14645 -0.40949 +N 5.14640 4.15468 -0.76300 +H 2.69941 -1.75465 1.64520 +H 1.63308 -0.34028 1.66677 +H 3.27732 -0.22269 2.32224 +H 2.59335 -0.76926 -0.61933 +H 4.22019 -0.63716 0.04169 +H 2.11760 1.63692 -0.08515 +H 5.19357 1.56140 -0.25833 +H 2.28781 3.85565 0.31831 +H 3.10781 5.14503 -0.39513 +H 5.97978 3.56225 -0.80887 + +17 +-1642.35 +C 2.32051 -0.50287 1.27999 +C 2.48819 0.15839 -0.08008 +C 2.93292 1.58971 0.03927 +C 2.09648 2.63594 -0.02322 +C 4.38510 1.88115 0.18742 +N 5.29411 0.95632 0.21916 +N 6.54692 1.44734 0.35555 +H 1.99628 -1.54178 1.15629 +H 1.56404 0.01468 1.88058 +H 3.25862 -0.50784 1.84546 +H 1.53225 0.10804 -0.61571 +H 3.19922 -0.41294 -0.68626 +H 1.02771 2.48752 -0.14639 +H 2.44031 3.66304 0.04666 +H 4.65517 2.95197 0.26248 +H 7.21954 0.70416 0.14760 +H 6.73000 1.68979 1.33265 + +17 +-1671.15 +C 3.42949 -0.37492 -1.52200 +C 2.96668 0.16025 -0.17405 +C 3.27610 1.62353 0.00039 +C 2.31219 2.55353 0.10959 +C 4.70251 2.08280 0.06950 +N 5.07751 3.34169 -0.29184 +N 5.67563 1.31804 0.45244 +H 3.14867 -1.42853 -1.62534 +H 4.51688 -0.30813 -1.63350 +H 2.96815 0.17920 -2.34755 +H 3.41834 -0.42264 0.63577 +H 1.88592 -0.00898 -0.09295 +H 1.26187 2.28269 0.07396 +H 2.53638 3.60390 0.26888 +H 4.57443 3.73520 -1.07664 +H 6.08486 3.39487 -0.40065 +H 5.33484 0.39765 0.73467 + +19 +-1928.82 +C 1.00298 0.02773 0.06118 +C 2.34416 0.00665 0.02738 +C 3.13467 -1.27813 0.01480 +C 4.10150 -1.30764 -1.16949 +C 4.98207 -0.05830 -1.21558 +C 4.14376 1.22170 -1.20927 +C 3.17600 1.26243 -0.02557 +H 0.45093 0.96335 0.06032 +H 0.42074 -0.88727 0.09045 +H 2.47566 -2.15334 -0.03399 +H 3.69811 -1.35652 0.95360 +H 4.73409 -2.20007 -1.10489 +H 3.53392 -1.38561 -2.10478 +H 5.65749 -0.05523 -0.35119 +H 5.61029 -0.08266 -2.11313 +H 4.80629 2.09431 -1.17299 +H 3.57909 1.28907 -2.14845 +H 3.74171 1.35293 0.90925 +H 2.54667 2.15619 -0.10467 + +17 +-1640.69 +C 1.50092 0.18329 1.53291 +C 1.87089 0.48938 0.09218 +C 2.76955 1.71926 0.01215 +C 2.13953 3.07320 -0.16132 +C 0.82871 3.33362 -0.08166 +N 4.04982 1.48816 0.10120 +N 4.87488 2.55795 0.06486 +H 0.87210 -0.71063 1.58223 +H 0.95244 1.01294 1.98922 +H 2.39576 0.00584 2.13823 +H 0.97435 0.62436 -0.52027 +H 2.41116 -0.36429 -0.33498 +H 2.82682 3.88642 -0.37188 +H 0.08088 2.57856 0.12952 +H 0.46893 4.34816 -0.22673 +H 5.83391 2.23150 -0.07893 +H 4.89710 3.01347 0.98071 + +19 +-1781.04 +C 3.07868 -0.91516 -0.77827 +C 2.66930 0.01054 0.36014 +C 3.06557 1.46973 0.10539 +C 2.49011 2.38402 1.18344 +C 4.57105 1.61298 0.12013 +N 5.19750 2.06407 -0.91953 +N 6.53569 2.12724 -0.73954 +H 2.72646 -1.93265 -0.58067 +H 4.16662 -0.95449 -0.89037 +H 2.64552 -0.58516 -1.72787 +H 3.12126 -0.35208 1.29156 +H 1.58158 -0.05572 0.48424 +H 2.68540 1.79290 -0.87145 +H 2.85418 2.10723 2.17929 +H 1.39637 2.33548 1.19411 +H 2.78103 3.42520 1.00547 +H 5.09692 1.31454 1.04711 +H 6.98613 2.28279 -1.64568 +H 6.78481 2.95246 -0.18775 + +19 +-1814.1 +C 2.96864 -0.96633 -1.01687 +C 2.53289 -0.07160 0.13589 +C 3.16240 1.32676 0.07131 +C 2.58687 2.23753 1.15556 +C 4.68137 1.27426 0.20143 +N 5.45081 1.74909 -0.81320 +N 5.27905 0.80481 1.24763 +H 2.44056 -1.92436 -0.97020 +H 4.04252 -1.17593 -0.97732 +H 2.74296 -0.50226 -1.98283 +H 2.77913 -0.56684 1.08190 +H 1.44081 0.02333 0.10365 +H 2.92082 1.77433 -0.90164 +H 2.73102 1.81591 2.15652 +H 1.51257 2.38658 1.00540 +H 3.07097 3.21963 1.13787 +H 5.07580 2.50138 -1.37622 +H 6.41737 1.88091 -0.53316 +H 4.59562 0.47489 1.93764 + +19 +-1782.84 +C 1.47817 -0.04423 -1.21973 +C 2.00827 0.37491 0.13899 +C 2.93592 1.56992 0.00006 +C 2.30376 2.95205 0.06641 +C 2.28840 3.46651 1.49458 +N 4.20407 1.32400 -0.17067 +N 5.01497 2.39634 -0.28366 +H 0.81487 -0.90845 -1.12023 +H 2.29740 -0.31649 -1.89325 +H 0.91609 0.76710 -1.69270 +H 2.55850 -0.45413 0.59793 +H 1.18076 0.63486 0.80728 +H 1.27714 2.88617 -0.30973 +H 2.83432 3.65075 -0.58738 +H 1.75111 2.77949 2.15689 +H 1.79578 4.44279 1.54238 +H 3.30398 3.57809 1.88810 +H 5.92144 2.09149 -0.64788 +H 5.23097 2.77763 0.64053 + +15 +-1486.14 +C 1.00099 -0.05432 0.00319 +C 2.52000 0.00000 0.00000 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +C 4.12846 3.71426 0.11229 +N 3.41227 4.77100 -0.06500 +N 4.12944 5.91631 0.07299 +H 0.65773 -1.09377 0.00272 +H 0.58487 0.44154 -0.88070 +H 0.58870 0.43948 0.89004 +H 2.89559 -0.53273 -0.88085 +H 2.89936 -0.53410 0.87840 +H 5.20563 3.68394 0.34565 +H 3.50683 6.72144 -0.02928 +H 4.82869 6.01536 -0.66733 + +15 +-1516.56 +C 1.00095 -0.05365 0.00304 +C 2.52000 0.00000 0.00000 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +C 4.03460 3.77064 0.04760 +N 5.37705 3.82693 0.17481 +N 3.24985 4.77657 -0.05182 +H 0.65714 -1.09291 0.00180 +H 0.58513 0.44313 -0.88048 +H 0.58888 0.43975 0.89021 +H 2.89552 -0.53273 -0.88088 +H 2.89916 -0.53416 0.87844 +H 5.89872 3.03263 -0.17245 +H 5.76263 4.72793 -0.07927 +H 2.27541 4.46806 -0.13171 + +19 +-1784.25 +C 0.97127 0.02743 -0.14538 +C 2.48237 -0.08048 -0.02594 +C 3.13932 1.29516 0.01989 +C 4.64480 1.15445 0.13883 +C 5.43372 0.95355 -1.13606 +N 5.16305 1.18667 1.33393 +N 6.50519 1.05106 1.40155 +H 0.52050 -0.96953 -0.16576 +H 0.68744 0.54770 -1.06550 +H 0.54864 0.57401 0.70349 +H 2.87320 -0.65755 -0.87266 +H 2.73540 -0.64449 0.88025 +H 2.76693 1.86600 0.87832 +H 2.90679 1.86953 -0.88336 +H 4.76266 0.89118 -1.99688 +H 6.00833 0.02512 -1.07808 +H 6.11137 1.79887 -1.28429 +H 6.77547 0.89310 2.37601 +H 6.96716 1.92753 1.14663 + +19 +-1780.07 +C 1.51993 -1.05143 0.03646 +C 3.00116 -0.70752 0.03080 +C 3.22513 0.80386 0.12350 +C 4.70185 1.18276 0.05064 +C 5.44461 0.70778 1.26986 +N 6.39530 -0.16525 1.16002 +N 6.94519 -0.49360 2.34993 +H 1.38305 -2.13616 -0.01215 +H 1.01094 -0.60584 -0.82392 +H 1.03629 -0.68838 0.94877 +H 3.45790 -1.09747 -0.88634 +H 3.48383 -1.21386 0.87458 +H 2.78871 1.18123 1.05632 +H 2.69750 1.29806 -0.70140 +H 4.79481 2.27394 0.02072 +H 5.16569 0.77689 -0.85465 +H 5.13588 1.13293 2.24270 +H 7.83854 -0.96556 2.18251 +H 6.37479 -1.20294 2.81873 + +19 +-1814. +C 0.98699 -0.15957 0.04336 +C 2.50510 -0.08186 0.01863 +C 2.99167 1.36625 0.01037 +C 4.51618 1.43997 -0.02323 +C 4.97020 2.88277 -0.02870 +N 5.15939 3.52157 -1.21178 +N 5.14880 3.54065 1.06893 +H 0.66111 -1.20435 0.05071 +H 0.55511 0.32471 -0.83826 +H 0.58351 0.32857 0.93620 +H 2.87732 -0.60506 -0.86991 +H 2.90639 -0.60427 0.89491 +H 2.61555 1.88888 0.89873 +H 2.57725 1.89166 -0.85913 +H 4.90383 0.94258 -0.91977 +H 4.94473 0.93434 0.84963 +H 4.60303 3.22025 -2.00144 +H 5.21469 4.52896 -1.10175 +H 4.96561 2.94047 1.87977 + +20 +-1906.64 +C 0.46508 -0.49684 -0.70850 +C 1.91353 -0.55876 -0.25005 +C 2.56870 0.82241 -0.27708 +C 4.03395 0.74697 0.16198 +N 4.62358 2.09190 0.16442 +C 6.08004 2.07998 0.07091 +C 5.22580 2.47346 -1.10847 +H 0.01478 -1.49397 -0.67699 +H 0.39470 -0.12492 -1.73558 +H -0.12335 0.16269 -0.06266 +H 2.46621 -1.24678 -0.90025 +H 1.95274 -0.96929 0.76549 +H 2.01628 1.50209 0.38366 +H 2.50499 1.23503 -1.29169 +H 4.57605 0.04221 -0.48309 +H 4.08658 0.34739 1.18173 +H 6.59396 1.12814 0.04257 +H 6.59207 2.86577 0.61071 +H 5.15982 3.52514 -1.36051 +H 5.14729 1.79253 -1.94701 + +15 +-1653.5 +C 0.94638 0.00331 -0.19618 +C 2.26935 0.00834 0.02748 +C 2.98311 1.27422 0.14359 +C 4.29412 1.28052 0.43155 +C 5.09678 0.02015 0.64240 +C 4.30520 -1.24605 0.43199 +C 2.99350 -1.25040 0.14375 +H 0.38552 -0.92229 -0.28693 +H 0.37789 0.92325 -0.28668 +H 2.44515 2.20547 -0.00243 +H 4.82162 2.22521 0.52095 +H 5.94716 0.02399 -0.04933 +H 5.49858 0.02224 1.66258 +H 4.83970 -2.18644 0.52153 +H 2.46319 -2.18690 -0.00189 + +18 +-1761.19 +C 2.01956 -1.00986 -0.09256 +C 2.25516 0.21449 -0.58122 +C 3.01338 1.28704 0.15471 +C 4.25105 1.74676 -0.62788 +N 4.93040 2.82259 0.10750 +C 6.16311 2.40068 0.76727 +C 6.19978 3.21223 -0.50036 +H 1.45652 -1.73870 -0.66752 +H 2.37368 -1.31087 0.88851 +H 1.86794 0.47396 -1.56455 +H 3.31307 0.93111 1.14871 +H 2.33631 2.13646 0.31110 +H 3.93429 2.13673 -1.60373 +H 4.90278 0.88536 -0.82884 +H 6.45499 1.35836 0.72470 +H 6.39451 2.90356 1.69879 +H 6.45138 4.26309 -0.42542 +H 6.50381 2.72803 -1.41994 + +16 +-1606.14 +C 1.38679 -0.66179 -0.86039 +C 2.56753 -0.44700 -0.80382 +C 4.01562 -0.18431 -0.74095 +C 4.45250 0.17574 0.68331 +N 5.89987 0.43353 0.71527 +C 6.24615 1.85085 0.77675 +C 6.35263 0.97159 1.99503 +H 0.34010 -0.85394 -0.91387 +H 4.26424 0.63344 -1.42825 +H 4.56032 -1.07180 -1.08555 +H 4.23203 -0.66789 1.35048 +H 3.85813 1.02421 1.05084 +H 5.45529 2.58975 0.73801 +H 7.16322 2.13411 0.27417 +H 7.33990 0.65850 2.31240 +H 5.62864 1.09500 2.79103 + +18 +-1763.88 +C 1.10971 1.56026 1.23408 +C 2.51233 1.19300 0.87110 +C 3.24850 1.86285 -0.02921 +C 4.65303 1.50933 -0.42571 +N 5.53218 2.66591 -0.22148 +C 6.38911 2.55624 0.95677 +C 6.94401 2.35833 -0.42963 +H 0.44322 0.71286 1.04661 +H 0.74279 2.41479 0.65682 +H 1.05266 1.81524 2.29640 +H 2.93377 0.33150 1.38402 +H 2.82286 2.72625 -0.53733 +H 4.64557 1.25922 -1.49374 +H 4.99088 0.60849 0.10405 +H 6.28407 1.69443 1.60405 +H 6.60806 3.48723 1.46518 +H 7.53806 3.15636 -0.85866 +H 7.21546 1.35843 -0.74456 + +18 +-1764.01 +C 3.04877 -1.46034 1.27807 +C 2.79425 -0.60387 0.06805 +C 2.11520 -1.07446 -0.99329 +C 3.31180 0.81661 0.13119 +N 4.77300 0.84458 0.26447 +C 5.47408 1.18544 -0.97059 +C 5.33657 2.18569 0.14768 +H 4.12101 -1.62735 1.41853 +H 2.56968 -2.44142 1.19365 +H 2.65005 -0.97606 2.17542 +H 1.74168 -2.09333 -1.01883 +H 1.92291 -0.45773 -1.86468 +H 2.86782 1.30034 1.01214 +H 2.95405 1.39067 -0.73563 +H 4.89995 1.33497 -1.87685 +H 6.43557 0.70688 -1.11095 +H 6.20559 2.38268 0.76412 +H 4.66101 3.02198 0.01916 + +18 +-1762.82 +C 1.36680 0.34500 0.09648 +C 2.82925 0.01829 -0.21983 +C 2.90795 -0.69670 -1.54787 +C 3.33578 -1.95682 -1.70890 +N 3.57960 1.28490 -0.28438 +C 4.25943 1.63223 0.96247 +C 5.03081 1.11932 -0.22343 +H 1.27605 0.84972 1.06517 +H 0.76387 -0.56947 0.14358 +H 0.92027 0.99694 -0.66478 +H 3.20387 -0.64315 0.57416 +H 2.59893 -0.12771 -2.42280 +H 3.66065 -2.56129 -0.86790 +H 3.37385 -2.40582 -2.69638 +H 4.14809 0.98400 1.82267 +H 4.31915 2.68948 1.18780 +H 5.60435 1.82908 -0.80726 +H 5.43745 0.11615 -0.18801 + +20 +-1907.26 +C 0.86577 -0.51870 0.14610 +C 2.37035 -0.40201 -0.11127 +C 2.77842 -1.35923 -1.23348 +C 2.73442 1.06422 -0.42429 +N 4.17507 1.23028 -0.65362 +C 4.64872 2.58732 -0.40237 +C 4.94362 1.46709 0.56214 +H 0.56352 0.11892 0.98303 +H 0.59156 -1.54902 0.39555 +H 0.28760 -0.21825 -0.73503 +H 2.89088 -0.70867 0.80517 +H 2.29108 -1.09558 -2.17765 +H 2.49679 -2.38821 -0.98343 +H 3.86146 -1.34917 -1.39400 +H 2.36351 1.70535 0.38763 +H 2.20745 1.38300 -1.33274 +H 3.93338 3.34627 -0.11168 +H 5.45130 2.93152 -1.04291 +H 5.94574 1.05182 0.56992 +H 4.43048 1.44940 1.51538 + +20 +-1906.36 +C 1.28415 0.35452 0.09440 +C 2.77789 -0.01316 -0.01562 +C 3.13911 -0.90889 1.18950 +C 2.97761 -0.83496 -1.30527 +N 3.50220 1.26040 -0.20759 +C 3.95740 1.96735 0.97784 +C 4.93141 1.26522 0.05996 +H 0.94671 0.93664 -0.77183 +H 1.08460 0.94826 0.99411 +H 0.65824 -0.54414 0.14517 +H 2.94618 -0.41407 2.14638 +H 4.18442 -1.23140 1.17085 +H 2.53061 -1.82187 1.18397 +H 2.67737 -0.26859 -2.19516 +H 2.37729 -1.75212 -1.28674 +H 4.02585 -1.12874 -1.43396 +H 3.78518 1.55817 1.96258 +H 3.90642 3.04893 0.92715 +H 5.53052 1.87724 -0.60431 +H 5.42196 0.36696 0.40636 + +16 +-1605.23 +C 1.32363 0.27453 0.07847 +C 2.81828 0.01151 -0.11854 +C 3.02666 -0.77926 -1.34968 +C 3.19868 -1.42432 -2.34913 +N 3.51710 1.30306 -0.23058 +C 3.95620 1.85540 1.04886 +C 4.94123 1.23392 0.09417 +H 1.13823 0.83699 1.00027 +H 0.76908 -0.66858 0.14830 +H 0.89748 0.84264 -0.75734 +H 3.17466 -0.58027 0.73613 +H 3.35228 -1.98717 -3.24014 +H 3.71263 1.32478 1.96086 +H 3.93514 2.93587 1.12472 +H 5.58257 1.89200 -0.47933 +H 5.37258 0.27195 0.34248 + +16 +-1610.14 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.07816 0.00000 0.00000 +N 5.59622 1.37328 -0.04396 +C 5.90650 1.93205 1.26945 +C 7.00111 1.47489 0.33888 +H 0.60603 1.02089 0.01190 +H 0.60595 -0.52068 0.87816 +H 0.60592 -0.50010 -0.89003 +H 5.44007 -0.52895 -0.89000 +H 5.44857 -0.56790 0.86397 +H 5.68969 1.34279 2.15153 +H 5.73882 2.99676 1.37513 +H 7.57518 2.23240 -0.18119 +H 7.54338 0.56857 0.57916 + +20 +-1908.02 +C 1.08373 0.09008 -0.07692 +C 2.57621 0.21770 0.19711 +C 3.04495 1.67350 0.40004 +C 2.38785 2.31257 1.62889 +N 4.50624 1.65668 0.60532 +C 5.27512 1.74376 -0.63510 +C 5.16651 2.92240 0.29448 +H 0.83464 -0.94926 -0.31483 +H 0.78454 0.71281 -0.92595 +H 0.48831 0.37832 0.79409 +H 3.11314 -0.22357 -0.65248 +H 2.82712 -0.38900 1.07685 +H 2.76026 2.26130 -0.48374 +H 2.56691 1.72134 2.53353 +H 1.30598 2.40542 1.49289 +H 2.77198 3.32331 1.80427 +H 4.74528 1.78055 -1.57910 +H 6.20612 1.19125 -0.65004 +H 6.02341 3.16511 0.91154 +H 4.56049 3.76716 -0.00683 + +15 +-1650.27 +C 0.86869 -0.05648 -0.00335 +C 2.21076 -0.01221 -0.01407 +C 2.95339 1.31336 -0.04022 +C 4.45546 1.18791 -0.01697 +C 5.08622 0.00494 0.00596 +C 4.33484 -1.22616 0.00884 +C 2.99451 -1.23807 0.00068 +H 0.27849 0.85478 -0.01338 +H 0.32270 -0.99441 0.01667 +H 2.64829 1.91448 0.82482 +H 2.67232 1.86495 -0.94596 +H 5.03181 2.10756 -0.02009 +H 6.17005 -0.05402 0.02234 +H 4.89417 -2.15701 0.02038 +H 2.46922 -2.18886 0.00658 + +22 +-2057.83 +C -0.32108 0.75269 -0.45007 +C 1.11453 0.27528 -0.59930 +C 2.10666 1.43262 -0.48016 +C 3.54761 0.94250 -0.64072 +N 4.47124 2.07085 -0.51996 +C 5.85759 1.63522 -0.67694 +C 6.79339 2.82392 -0.52044 +H -1.01209 -0.09210 -0.53304 +H -0.57641 1.47807 -1.22929 +H -0.47842 1.22559 0.52455 +H 1.23002 -0.21638 -1.57224 +H 1.32509 -0.47585 0.17087 +H 1.98448 1.91850 0.49606 +H 1.88410 2.18606 -1.24622 +H 3.66169 0.46912 -1.62333 +H 3.76636 0.19005 0.12680 +H 4.35130 2.51525 0.39002 +H 6.00564 1.19515 -1.66949 +H 6.11183 0.87841 0.07385 +H 6.57809 3.59946 -1.26372 +H 7.83221 2.50603 -0.65689 +H 6.70620 3.27013 0.47627 + +12 +-1356.56 +C 1.03296 0.29307 0.12790 +C 2.35762 0.11144 -0.00060 +C 2.98470 -1.26354 -0.02724 +C 3.50087 -1.58872 -1.36507 +N 3.91068 -1.87302 -2.41361 +C 3.20100 1.26314 -0.06673 +C 3.91395 2.22660 -0.12604 +H 0.59620 1.28849 0.16004 +H 0.34330 -0.54283 0.19665 +H 2.25509 -2.02590 0.27278 +H 3.79587 -1.30985 0.70983 +H 4.54569 3.08272 -0.18520 + +18 +-1779.46 +C 1.01487 -0.41808 -0.35450 +C 2.45828 -0.02549 -0.41989 +C 3.02563 1.11230 0.03905 +C 2.25037 2.17587 0.79032 +N 1.81359 3.24548 -0.10272 +C 4.46301 1.29447 -0.17946 +C 5.21766 2.33784 0.18998 +H 0.89785 -1.29016 0.29526 +H 0.66813 -0.69179 -1.35617 +H 0.35852 0.37417 0.00877 +H 3.07899 -0.75916 -0.93294 +H 2.85197 2.59199 1.60607 +H 1.37141 1.75223 1.28652 +H 2.62888 3.61547 -0.58865 +H 1.43664 4.00925 0.45439 +H 4.97143 0.48783 -0.70860 +H 4.82850 3.20086 0.71630 +H 6.27941 2.34620 -0.03838 + +16 +-1621.18 +C 1.04135 -0.31300 -0.11767 +C 2.51326 -0.05210 -0.10841 +C 3.13902 1.13799 0.00000 +C 2.42794 2.47150 0.06555 +N 2.29772 2.94830 1.43960 +C 4.54502 1.13799 0.00000 +C 5.73518 1.13799 0.00000 +H 0.80249 -1.08199 0.62487 +H 0.73506 -0.68376 -1.10097 +H 0.44020 0.56692 0.12280 +H 3.12179 -0.95408 -0.17921 +H 1.43696 2.42114 -0.39706 +H 2.98659 3.21480 -0.51647 +H 1.75962 2.26800 1.97309 +H 1.75829 3.81088 1.44246 +H 6.79991 1.14159 0.00658 + +18 +-1775.71 +C 0.98359 0.74778 -1.57010 +C 2.46553 0.67009 -1.38890 +C 3.11847 1.21199 -0.34449 +C 4.59943 1.19765 -0.04855 +N 5.37687 0.41895 -1.00441 +C 5.22938 2.56439 0.03916 +C 4.67414 3.76098 -0.20575 +H 0.75102 1.18619 -2.54608 +H 0.50163 1.36029 -0.80049 +H 0.54920 -0.25632 -1.53171 +H 3.00427 0.14282 -2.16976 +H 2.52761 1.72179 0.41682 +H 4.72110 0.72444 0.93408 +H 5.25075 0.83274 -1.92572 +H 4.98753 -0.51966 -1.04810 +H 6.27527 2.55316 0.34647 +H 3.64302 3.87094 -0.52349 +H 5.25932 4.66947 -0.09917 + +16 +-1617.78 +C 0.76337 0.07945 0.07463 +C 2.24251 0.03520 0.29005 +C 3.09502 0.95624 -0.19569 +C 4.59463 1.02319 -0.04490 +N 5.15284 -0.02420 0.79556 +C 5.21408 0.94866 -1.37779 +C 5.72507 0.88755 -2.46356 +H 0.43633 -0.82506 -0.44722 +H 0.45545 0.94604 -0.51881 +H 0.24842 0.12594 1.03904 +H 2.60537 -0.80891 0.86972 +H 2.67812 1.78230 -0.77281 +H 4.84304 1.98892 0.41045 +H 4.95021 -0.92274 0.36374 +H 4.67722 -0.00839 1.69326 +H 6.18366 0.82902 -3.42343 + +20 +-1909.21 +C 0.81958 0.20188 -1.15744 +C 2.25764 0.60281 -1.17481 +C 2.83713 1.36701 -0.23319 +C 4.28433 1.77514 -0.25074 +N 4.45745 3.23445 -0.23872 +C 5.87748 3.55968 -0.07700 +C 3.95268 3.84893 -1.47025 +H 0.30040 0.64088 -2.01410 +H 0.31027 0.52421 -0.24362 +H 0.73691 -0.88721 -1.22600 +H 2.84580 0.24757 -2.01759 +H 2.25213 1.73078 0.60870 +H 4.80885 1.32486 -1.10340 +H 4.73501 1.35240 0.65509 +H 6.25501 3.17468 0.87702 +H 6.02749 4.64479 -0.05612 +H 6.49175 3.14378 -0.88513 +H 2.87078 3.71102 -1.56923 +H 4.43889 3.44357 -2.36523 +H 4.11683 4.93275 -1.45278 + +18 +-1774.92 +C 2.81080 -1.58704 1.38700 +C 2.45019 -0.13782 1.15575 +C 1.28895 0.34054 1.64429 +C 3.46115 0.64985 0.32937 +N 3.01344 1.99201 -0.02629 +C 4.77541 0.78627 1.04971 +C 5.94412 0.30336 0.60284 +H 3.71342 -1.66973 1.99965 +H 2.98762 -2.09159 0.43155 +H 2.01425 -2.13281 1.90331 +H 0.61439 -0.29255 2.21402 +H 0.96731 1.36559 1.50096 +H 3.60992 0.10787 -0.61343 +H 2.82158 2.51183 0.82566 +H 2.13425 1.91441 -0.53105 +H 4.76152 1.31408 2.00030 +H 6.01701 -0.22328 -0.34326 +H 6.85636 0.44159 1.17428 + +16 +-1618.35 +C 0.95994 0.02136 0.20410 +C 2.44935 -0.05762 -0.01763 +C 3.02131 -1.22540 -0.36723 +C 3.27503 1.20212 0.16689 +N 2.86278 2.24683 -0.76045 +C 3.17665 1.69654 1.55000 +C 3.10286 2.10547 2.67665 +H 0.49742 0.71531 -0.50452 +H 0.73207 0.35529 1.22095 +H 0.47510 -0.95167 0.06731 +H 2.43637 -2.13119 -0.49707 +H 4.09229 -1.30962 -0.52858 +H 4.33042 0.98516 -0.03978 +H 1.92437 2.55265 -0.51724 +H 2.81131 1.84640 -1.69382 +H 3.04038 2.47264 3.67527 + +12 +-1362.96 +C 0.94419 0.05433 -0.00596 +C 2.44843 -0.01322 -0.00203 +C 3.13501 -1.17080 0.00210 +C 2.51749 -2.45036 0.00140 +N 2.01401 -3.49487 0.00066 +C 3.18636 1.21039 -0.00174 +C 3.80384 2.24004 -0.00102 +H 0.59124 1.09151 0.01000 +H 0.52955 -0.44404 0.87668 +H 0.53679 -0.41552 -0.90739 +H 4.22042 -1.16746 0.00530 +H 4.34743 3.15628 -0.00026 + +15 +-1650.42 +C 1.01724 0.03456 -0.27611 +C 2.32343 0.00760 0.00497 +C 3.18884 -1.21187 0.21410 +C 4.53205 -0.64096 0.60242 +C 5.62289 -1.31812 0.97012 +C 4.41606 0.79592 0.52334 +C 3.17184 1.16135 0.18690 +H 0.45177 -0.88486 -0.38500 +H 0.48071 0.96991 -0.39613 +H 3.27257 -1.78436 -0.71690 +H 2.78648 -1.84763 1.00964 +H 5.61779 -2.40268 1.01306 +H 6.54235 -0.81009 1.24296 +H 5.22798 1.47969 0.72345 +H 2.83683 2.18194 0.07603 + +16 +-1622.77 +C 0.84969 0.34130 0.18086 +C 2.32594 0.08801 0.04810 +C 2.89084 -1.12685 -0.09444 +C 2.22058 -2.46140 -0.09836 +N 2.46197 -3.12253 -1.37129 +C 3.18985 1.22808 0.05719 +C 3.91237 2.18660 0.06486 +H 0.55217 1.19951 -0.43311 +H 0.59663 0.56378 1.22266 +H 0.23754 -0.50150 -0.14920 +H 3.97595 -1.18327 -0.19472 +H 1.14566 -2.40351 0.08767 +H 2.64888 -3.06980 0.70571 +H 2.01770 -2.58235 -2.11260 +H 2.00049 -4.03016 -1.36796 +H 4.55650 3.03538 0.07027 + +20 +-1905.03 +C 1.36253 -0.13731 0.15725 +C 2.68970 0.15693 -0.56082 +C 2.64459 -0.57988 -1.88242 +C 3.44195 -1.60548 -2.21266 +N 2.91749 1.60510 -0.77748 +C 2.85439 2.36925 0.47286 +C 4.22233 1.85076 -1.40853 +H 1.38210 0.20320 1.19779 +H 1.15888 -1.21510 0.18477 +H 0.51586 0.34679 -0.34524 +H 3.49914 -0.25167 0.06086 +H 1.90575 -0.23262 -2.60297 +H 4.19746 -1.98280 -1.52994 +H 3.35568 -2.08369 -3.18253 +H 1.84426 2.36281 0.89408 +H 3.08882 3.42558 0.29466 +H 3.55451 1.98734 1.22510 +H 4.27570 1.41048 -2.41016 +H 5.05085 1.45618 -0.80880 +H 4.38512 2.92554 -1.55108 + +20 +-1916.23 +C 0.97412 -0.06226 0.09317 +C 2.51385 -0.09454 0.01538 +C 3.05199 -0.68905 1.33355 +C 2.97717 -0.95945 -1.19687 +N 2.52990 -2.35361 -1.17004 +C 2.98996 1.33783 -0.23337 +C 3.82381 2.07273 0.51573 +H 0.53296 0.30258 -0.84199 +H 0.63249 0.59786 0.89956 +H 0.55839 -1.05698 0.28861 +H 2.78310 -0.06460 2.19368 +H 4.14359 -0.78521 1.31243 +H 2.63744 -1.68455 1.52703 +H 4.07287 -0.95063 -1.26015 +H 2.60731 -0.51338 -2.12893 +H 2.96043 -2.83595 -0.38251 +H 2.86957 -2.82762 -2.00626 +H 2.59232 1.80716 -1.13488 +H 4.27323 1.70398 1.43116 +H 4.07727 3.08721 0.22080 + +18 +-1761.92 +C 0.97826 0.01637 -0.00950 +C 2.52000 0.00000 0.00000 +C 2.99297 -0.72111 1.27509 +C 3.00662 -0.75583 -1.27193 +N 4.46005 -0.93540 -1.36131 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +H 0.59070 0.52097 -0.90211 +H 0.57888 0.54617 0.86316 +H 0.57131 -1.00054 0.00294 +H 2.59589 -0.23654 2.17513 +H 4.08513 -0.71520 1.36605 +H 2.66006 -1.76482 1.28503 +H 2.67407 -0.22004 -2.17048 +H 2.54649 -1.75075 -1.30705 +H 4.91185 -0.02205 -1.30288 +H 4.69669 -1.31214 -2.27794 +H 3.75428 3.48797 0.00568 + +20 +-1917.23 +C 0.89302 -0.52633 0.46397 +C 2.31997 -0.27564 -0.03921 +C 2.79795 -1.48962 -0.84510 +C 2.43735 1.07560 -0.80390 +N 3.84233 1.41023 -1.05125 +C 1.61144 1.13323 -2.06987 +C 2.03777 1.34833 -3.32365 +H 0.52573 0.32960 1.04049 +H 0.86697 -1.40298 1.12123 +H 0.19446 -0.71246 -0.35861 +H 2.95597 -0.20776 0.85424 +H 2.20725 -1.63017 -1.75660 +H 2.70783 -2.40484 -0.24884 +H 3.85033 -1.39476 -1.13043 +H 2.04776 1.86409 -0.14647 +H 4.26125 0.68744 -1.63222 +H 4.35160 1.39225 -0.17004 +H 0.53894 1.00973 -1.92856 +H 3.08379 1.51248 -3.55650 +H 1.33419 1.38273 -4.14870 + +18 +-1760.97 +C 0.95163 -0.09801 0.04831 +C 2.48340 -0.03734 -0.02834 +C 2.93806 -0.81679 -1.27228 +C 3.01876 1.42068 -0.04883 +N 2.55168 2.20414 1.09379 +C 4.49355 1.45103 -0.02384 +C 5.69456 1.48360 -0.00086 +H 0.58146 0.29953 0.99832 +H 0.59875 -1.13286 -0.02213 +H 0.49161 0.47154 -0.76631 +H 2.88323 -0.55861 0.85262 +H 2.59233 -0.33098 -2.19120 +H 2.53811 -1.83667 -1.25908 +H 4.02821 -0.89986 -1.31981 +H 2.67162 1.91882 -0.96233 +H 2.81309 1.72507 1.95360 +H 1.53708 2.25954 1.08668 +H 6.75876 1.52143 0.02309 + +22 +-2051.29 +C 1.92329 -1.34801 0.26042 +C 3.18027 -0.75659 -0.38451 +C 2.88147 -0.35647 -1.83101 +C 3.68534 0.43830 0.45596 +N 4.89388 1.09533 -0.07282 +C 5.15220 2.33559 0.66342 +C 6.06922 0.22560 0.00006 +H 2.13029 -1.67661 1.28436 +H 1.56930 -2.21746 -0.30352 +H 1.11093 -0.61428 0.29672 +H 3.93992 -1.54709 -0.39452 +H 2.13417 0.44302 -1.87522 +H 2.49493 -1.21097 -2.39686 +H 3.78417 -0.00730 -2.34216 +H 3.85618 0.11031 1.49045 +H 2.87346 1.17749 0.49530 +H 4.30466 3.02419 0.57009 +H 6.02225 2.85719 0.24830 +H 5.33442 2.15378 1.72916 +H 5.95596 -0.65081 -0.64546 +H 6.26798 -0.11676 1.02214 +H 6.96007 0.75158 -0.36298 + +18 +-1747.68 +C 0.99383 -0.13253 0.05188 +C 2.52528 -0.00468 -0.00811 +C 2.98454 -0.72840 -1.21844 +C 3.35245 -1.31963 -2.19707 +N 2.99434 1.40176 -0.02997 +C 2.43784 2.19608 1.06834 +C 4.46094 1.47287 0.03268 +H 0.59413 0.22027 1.00804 +H 0.68425 -1.17951 -0.05362 +H 0.51216 0.43306 -0.75460 +H 2.93273 -0.51291 0.87659 +H 3.67822 -1.83624 -3.07033 +H 1.35665 2.32572 0.95781 +H 2.85411 3.21052 1.06363 +H 2.64361 1.74796 2.04707 +H 4.92831 0.99125 -0.83228 +H 4.85622 1.01023 0.94450 +H 4.79590 2.51654 0.00687 + +16 +-1656.92 +C 1.04004 0.07045 0.22217 +C 2.39387 0.11306 -0.49492 +C 2.42316 -0.81006 -1.72500 +C 2.36713 -2.22943 -1.34667 +N 2.31975 -3.34950 -1.04865 +C 2.69006 1.53689 -0.91290 +C 3.75683 2.23214 -0.49788 +H 1.02900 0.75572 1.07749 +H 0.82545 -0.93260 0.60512 +H 0.22153 0.35740 -0.44783 +H 3.15958 -0.22176 0.21860 +H 3.34541 -0.63975 -2.29518 +H 1.58999 -0.57562 -2.39918 +H 1.98385 2.01857 -1.58832 +H 4.49169 1.80788 0.17985 +H 3.91604 3.25491 -0.82751 + +14 +-1499.45 +C 0.99132 -0.00942 0.08839 +C 2.52000 0.00000 0.00000 +C 2.97707 -0.75839 -1.25514 +C 4.41999 -1.04147 -1.22679 +N 5.55490 -1.28637 -1.20929 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +H 0.64630 0.51540 0.98675 +H 0.60959 -1.03505 0.13447 +H 0.53575 0.48320 -0.77860 +H 2.90475 -0.51615 0.88975 +H 2.73073 -0.19244 -2.16246 +H 2.44290 -1.71430 -1.32389 +H 3.76139 3.48592 0.00323 + +17 +-1779.67 +C 0.83828 -0.01744 0.01527 +C 2.18376 -0.02032 0.00647 +C 2.92950 1.29092 -0.06341 +C 4.46448 1.26375 -0.03367 +C 5.10774 -0.08159 -0.02130 +C 4.41900 -1.22789 0.01755 +C 2.92795 -1.33063 0.05345 +H 0.27265 0.90901 -0.02363 +H 0.26846 -0.94115 0.05827 +H 2.59086 1.92833 0.76536 +H 2.62256 1.81012 -0.98215 +H 4.81201 1.81768 0.84735 +H 4.84140 1.81748 -0.90264 +H 6.19405 -0.11178 -0.03979 +H 4.96473 -2.16837 0.02967 +H 2.61451 -1.94981 -0.79661 +H 2.65090 -1.86628 0.97045 + +19 +-1917.6 +C -1.72365 0.84292 0.55664 +C -1.15400 -0.25703 -0.29811 +C -0.35158 -1.38170 0.28468 +C 1.06852 -1.33765 -0.27986 +C 1.77048 0.02068 -0.09529 +C 0.86310 1.16099 0.37700 +C -0.48760 1.09419 -0.26970 +H -2.64944 1.30561 0.23375 +H -1.62772 0.76749 1.63473 +H -1.67648 -0.53868 -1.20390 +H -0.31834 -1.31557 1.37918 +H -0.82232 -2.33967 0.03719 +H 1.67523 -2.13243 0.16890 +H 1.02473 -1.55602 -1.35501 +H 2.59747 -0.08927 0.61686 +H 2.23377 0.29965 -1.05025 +H 0.76194 1.10769 1.46845 +H 1.33563 2.12543 0.15901 +H -0.56411 1.70810 -1.15914 + +20 +-1917.82 +C 1.41545 0.35364 0.79594 +C 2.69656 0.55376 -0.01892 +C 2.43673 0.22105 -1.50153 +C 3.70766 0.25993 -2.35233 +N 3.39887 -0.09345 -3.73625 +C 3.18748 1.97066 0.16202 +C 4.36302 2.29365 0.71553 +H 1.57876 0.59285 1.85247 +H 1.08083 -0.68754 0.73944 +H 0.60192 0.98853 0.42811 +H 3.44745 -0.14907 0.36584 +H 1.69440 0.91750 -1.91547 +H 1.99430 -0.78199 -1.56575 +H 4.44975 -0.44203 -1.95741 +H 4.15269 1.25982 -2.34232 +H 3.03591 -1.04519 -3.77545 +H 4.25950 -0.09206 -4.28299 +H 2.53373 2.76956 -0.18595 +H 5.05203 1.53798 1.07931 +H 4.66057 3.33311 0.81685 + +18 +-1761.37 +C 1.37368 -0.16950 0.99715 +C 2.52000 0.00000 0.00000 +C 2.14333 -0.46895 -1.41801 +C 0.96231 0.27577 -2.04811 +N 0.70251 -0.23969 -3.39058 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +H 1.71645 0.03663 2.01806 +H 0.98586 -1.19347 0.97661 +H 0.54433 0.51663 0.79313 +H 3.33765 -0.65049 0.33872 +H 1.90909 -1.54217 -1.38006 +H 3.02224 -0.36864 -2.07077 +H 1.16727 1.34912 -2.11341 +H 0.05754 0.14141 -1.44832 +H 1.52040 -0.08225 -3.97920 +H -0.05589 0.29491 -3.81314 +H 3.75693 3.48708 0.00248 + +16 +-1621.59 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.07816 0.00000 0.00000 +N 5.57359 -0.77121 -1.13363 +C 5.59218 1.40661 -0.09904 +C 6.33529 2.01884 0.83511 +H 0.60603 1.02089 0.01159 +H 0.60594 -0.52048 0.87827 +H 0.60602 -0.50035 -0.88993 +H 5.44852 -0.47046 0.91843 +H 5.14327 -0.40816 -1.98187 +H 5.22841 -1.72431 -1.03989 +H 5.33756 1.96119 -0.99952 +H 6.62544 1.51614 1.75224 +H 6.67419 3.04007 0.69189 + +14 +-1462.48 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.07816 0.00000 0.00000 +N 5.57250 -0.69699 -1.18125 +C 5.56018 1.36117 0.00000 +C 5.95746 2.48307 0.00000 +H 0.60603 1.02089 0.01165 +H 0.60594 -0.52053 0.87824 +H 0.60602 -0.50030 -0.88996 +H 5.45074 -0.52356 0.88716 +H 5.21913 -0.20977 -2.00275 +H 5.15099 -1.62282 -1.20239 +H 6.31600 3.48617 -0.00344 + +18 +-1755.53 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.07816 0.00000 0.00000 +N 5.63674 1.36215 0.01583 +C 5.39361 2.02753 1.29968 +C 7.07553 1.31717 -0.25333 +H 0.60612 1.02090 0.01413 +H 0.60597 -0.52253 0.87707 +H 0.60589 -0.49817 -0.89110 +H 5.40900 -0.51299 -0.91249 +H 5.46338 -0.58820 0.84274 +H 4.32252 2.14988 1.48964 +H 5.81808 3.03804 1.29180 +H 5.83427 1.47854 2.13950 +H 7.27017 0.87501 -1.23599 +H 7.61960 0.73805 0.50092 +H 7.49403 2.32935 -0.27971 + +22 +-2063.28 +C 2.97270 -0.89544 -1.15246 +C 2.54096 -0.03028 0.02541 +C 3.03909 1.43744 -0.01240 +C 2.45555 2.17946 -1.22808 +N 2.52524 2.12203 1.18770 +C 4.58288 1.56845 -0.04426 +C 5.33226 0.89356 1.10043 +H 2.59526 -1.91523 -1.02095 +H 4.06161 -0.95659 -1.23543 +H 2.57120 -0.51812 -2.09764 +H 2.87590 -0.51835 0.94938 +H 1.44308 -0.04250 0.06462 +H 2.84278 1.77595 -2.16935 +H 2.71543 3.24579 -1.20622 +H 1.36237 2.10654 -1.25762 +H 2.81125 1.61813 2.02557 +H 1.50553 2.10260 1.18573 +H 4.85659 2.63288 -0.04346 +H 4.96820 1.16776 -0.99021 +H 5.04172 1.30354 2.07194 +H 6.40865 1.05730 0.98410 +H 5.16448 -0.18655 1.11217 + +20 +-1919.22 +C 3.02326 -0.80912 1.19689 +C 2.58520 0.01147 -0.01351 +C 3.07614 1.48388 -0.03719 +C 2.55515 2.15966 -1.31890 +N 2.51242 2.22459 1.09575 +C 4.59213 1.54259 -0.05497 +C 5.39903 2.20188 0.79039 +H 2.64543 -1.83290 1.10532 +H 2.62912 -0.39685 2.13022 +H 4.11315 -0.86569 1.27352 +H 1.48809 -0.01138 -0.06206 +H 2.93688 -0.50457 -0.91720 +H 2.92804 1.65221 -2.21714 +H 2.87144 3.20846 -1.37985 +H 1.45932 2.14105 -1.36585 +H 2.81800 1.79113 1.96416 +H 1.49749 2.14643 1.08349 +H 5.06796 0.98303 -0.86029 +H 5.00991 2.80084 1.60728 +H 6.47675 2.16960 0.66721 + +18 +-1761.44 +C 1.00795 -0.21960 0.02991 +C 2.52247 -0.03348 0.02972 +C 3.02739 1.43282 0.00000 +C 2.51696 2.18031 -1.24086 +N 2.57733 2.16313 1.18735 +C 4.47139 1.43282 0.00000 +C 5.66155 1.43282 0.00000 +H 0.76785 -1.28698 0.06143 +H 0.55079 0.19173 -0.87468 +H 0.54142 0.24760 0.90216 +H 2.92809 -0.57426 -0.83583 +H 2.92631 -0.54484 0.91421 +H 2.79624 1.65342 -2.16126 +H 2.94305 3.18979 -1.30615 +H 1.42692 2.28983 -1.23762 +H 2.87860 1.66148 2.02099 +H 1.56161 2.19235 1.21622 +H 6.72679 1.44216 0.00374 + +22 +-2049.73 +C 4.24462 -1.01944 -0.58674 +C 3.21115 -0.42358 0.35981 +C 3.45079 1.07313 0.67159 +C 2.28483 1.61038 1.51385 +N 4.79276 1.32213 1.23926 +C 5.15523 2.73946 1.20945 +C 5.00033 0.77644 2.57886 +H 3.99301 -2.06118 -0.80844 +H 5.24800 -1.00492 -0.15115 +H 4.26999 -0.46944 -1.53332 +H 3.17979 -1.01509 1.28205 +H 2.22313 -0.53484 -0.10519 +H 3.40579 1.58789 -0.29908 +H 2.20336 1.09535 2.47684 +H 1.33641 1.46687 0.98504 +H 2.38318 2.68382 1.70508 +H 5.04159 3.15185 0.20046 +H 6.21039 2.86760 1.47750 +H 4.55692 3.34278 1.90055 +H 4.82497 -0.30318 2.60669 +H 4.36425 1.25303 3.33210 +H 6.04330 0.91755 2.88709 + +20 +-1920.21 +C 1.39267 0.11997 1.29393 +C 2.07134 0.51967 -0.00960 +C 2.91857 1.77876 0.11042 +C 2.17695 3.05035 0.44676 +N 1.20119 3.37234 -0.58554 +C 4.25194 1.69706 -0.08632 +C 5.27383 2.78865 -0.04141 +H 0.88150 -0.84117 1.17122 +H 0.63941 0.85466 1.59788 +H 2.12013 0.01558 2.10641 +H 1.31431 0.65515 -0.79007 +H 2.68821 -0.32509 -0.34000 +H 2.84556 3.90545 0.56920 +H 1.66357 2.93404 1.40734 +H 1.69959 3.53003 -1.46017 +H 0.75253 4.25510 -0.35155 +H 4.67848 0.72108 -0.31860 +H 4.85414 3.78519 0.10321 +H 5.83337 2.80216 -0.98238 +H 5.98203 2.59726 0.77084 + +17 +-1781.25 +C 1.03854 -0.00264 0.08292 +C 2.37651 -0.00488 0.03514 +C 3.24867 1.21982 0.03784 +C 4.42768 0.82291 -0.84981 +C 4.55012 -0.66505 -0.65667 +C 5.67011 -1.37490 -0.84208 +C 3.24166 -1.21976 -0.16065 +H 0.47134 -0.92662 0.02567 +H 0.47960 0.92318 0.17651 +H 3.59354 1.42215 1.05905 +H 2.74227 2.11153 -0.34418 +H 4.19726 1.03824 -1.90010 +H 5.33651 1.36477 -0.57033 +H 5.69459 -2.44517 -0.66200 +H 6.58614 -0.90299 -1.18356 +H 2.80390 -1.90318 -0.89523 +H 3.38557 -1.73596 0.79464 + +20 +-1916.76 +C 3.01035 -1.08989 -0.15327 +C 2.65454 -0.02909 0.88209 +C 3.51322 1.24882 0.77014 +C 3.05357 2.33128 1.77550 +N 1.68447 2.78795 1.53530 +C 4.97887 0.94563 1.00752 +C 5.94832 1.16564 0.11077 +H 2.31083 -1.92927 -0.08467 +H 4.01803 -1.48566 0.00483 +H 2.95194 -0.68313 -1.16779 +H 2.74933 -0.46316 1.88550 +H 1.59626 0.22483 0.74840 +H 3.39030 1.65375 -0.24432 +H 3.72070 3.20005 1.71663 +H 3.11751 1.94520 2.79994 +H 1.62365 3.20158 0.60564 +H 1.46026 3.53315 2.19360 +H 5.24338 0.51830 1.97385 +H 5.73723 1.58437 -0.86859 +H 6.98209 0.92337 0.33932 + +18 +-1761.46 +C 2.84069 -0.86483 -1.11839 +C 2.47332 -0.00505 0.08657 +C 3.02739 1.43282 0.00000 +C 2.50503 2.30950 1.16405 +N 1.05098 2.48667 1.14720 +C 4.47139 1.43282 0.00000 +C 5.66155 1.43282 0.00000 +H 2.35924 -1.84547 -1.04064 +H 3.92036 -1.03104 -1.18241 +H 2.50665 -0.39743 -2.05114 +H 2.83548 -0.49829 0.99767 +H 1.37949 0.02084 0.15382 +H 2.67763 1.87821 -0.94138 +H 2.97155 3.30098 1.12003 +H 2.79225 1.86640 2.12461 +H 0.77545 2.96477 0.28955 +H 0.78105 3.10210 1.91399 +H 6.72736 1.42905 -0.00148 + +22 +-2063.64 +C 1.25201 -0.14394 -0.55043 +C 2.75798 -0.04582 -0.35239 +C 3.24309 1.40137 -0.48461 +C 4.75162 1.57981 -0.21948 +N 5.55911 0.83087 -1.18427 +C 5.11858 3.07420 -0.27912 +C 6.58200 3.35473 0.04452 +H 0.92641 -1.18543 -0.46750 +H 0.96238 0.22443 -1.53968 +H 0.71768 0.44075 0.20469 +H 3.24605 -0.68402 -1.09706 +H 3.01797 -0.43743 0.63704 +H 2.68565 2.02285 0.22838 +H 2.99389 1.77707 -1.48517 +H 4.98281 1.20379 0.78482 +H 5.28828 1.08630 -2.13317 +H 5.37622 -0.16718 -1.09314 +H 4.49937 3.62433 0.44053 +H 4.88809 3.48400 -1.27001 +H 6.85294 2.94981 1.02365 +H 6.76120 4.43473 0.06203 +H 7.24967 2.92118 -0.70714 + +20 +-1917.15 +C 0.94877 -0.20816 0.06219 +C 2.45661 -0.32542 0.22595 +C 3.15898 0.99319 -0.11476 +C 4.69342 0.89841 -0.02255 +N 5.29563 2.15206 -0.47615 +C 5.17216 0.63485 1.37728 +C 5.88220 -0.44061 1.74583 +H 0.46577 -1.15964 0.30631 +H 0.68412 0.05249 -0.96764 +H 0.54102 0.56014 0.72712 +H 2.82753 -1.12333 -0.42766 +H 2.67531 -0.62045 1.25797 +H 2.78640 1.78379 0.55066 +H 2.87794 1.28514 -1.13564 +H 5.03937 0.10165 -0.69264 +H 4.88956 2.93026 0.03998 +H 5.04831 2.30654 -1.45187 +H 4.92119 1.37436 2.13454 +H 6.17027 -1.20456 1.03081 +H 6.20281 -0.56736 2.77490 + +18 +-1760.89 +C 1.16380 -0.30751 -0.02824 +C 2.66081 -0.25525 -0.29288 +C 3.27935 1.03908 0.24850 +C 4.78966 1.13453 -0.02473 +N 5.28156 2.46061 0.34809 +C 5.54452 0.13054 0.74110 +C 6.16227 -0.68835 1.36778 +H 0.73916 -1.23046 -0.43540 +H 0.65138 0.53830 -0.49750 +H 0.95552 -0.28311 1.04621 +H 2.83721 -0.32596 -1.37249 +H 3.13041 -1.12932 0.17145 +H 3.08115 1.11277 1.32655 +H 2.76989 1.88864 -0.22560 +H 4.97683 0.99202 -1.09498 +H 5.13471 2.59842 1.34699 +H 4.72688 3.17187 -0.12232 +H 6.71618 -1.41017 1.92320 + +22 +-2050.74 +C 2.25204 -0.38891 -1.93053 +C 3.29780 0.40048 -1.15856 +C 2.67471 1.58737 -0.41972 +C 3.74331 2.38399 0.34058 +N 3.18577 3.48007 1.15118 +C 4.22911 4.03902 2.01652 +C 2.61454 4.54399 0.32291 +H 2.72205 -1.22475 -2.45798 +H 1.75196 0.24219 -2.67166 +H 1.49215 -0.79640 -1.25623 +H 4.06366 0.75901 -1.85681 +H 3.79556 -0.26492 -0.44435 +H 1.91509 1.22336 0.28298 +H 2.16563 2.22608 -1.14965 +H 4.49615 2.76586 -0.36314 +H 4.26170 1.68175 1.00815 +H 4.62371 3.27144 2.69078 +H 3.81995 4.83137 2.65342 +H 5.06366 4.45588 1.44011 +H 1.74486 4.18825 -0.23791 +H 3.34412 4.95333 -0.38546 +H 2.24953 5.36590 0.94980 + +11 +-1262.53 +C 1.06772 0.28639 0.11379 +C 2.39217 0.09585 -0.02792 +C 3.01664 -1.27638 -0.01883 +C 3.47570 -1.65468 -1.36315 +N 3.83171 -1.96656 -2.42266 +C 3.25831 1.22703 -0.13972 +N 3.97042 2.13963 -0.21071 +H 0.63333 1.28392 0.12240 +H 0.37578 -0.54454 0.21741 +H 2.29916 -2.02455 0.34016 +H 3.85690 -1.29673 0.68586 + +15 +-1527.55 +C 2.82643 -1.63858 -0.21487 +C 3.64974 -0.68923 0.24423 +C 3.41712 0.72046 0.03648 +C 4.25586 1.67055 0.47422 +N 4.09946 3.02702 0.33170 +C 4.92341 4.04796 0.71127 +N 6.10166 4.00691 1.22219 +H 3.04034 -2.68731 -0.03207 +H 1.92928 -1.40635 -0.77966 +H 4.53562 -0.98479 0.80338 +H 2.51553 1.00157 -0.50172 +H 5.15930 1.38989 1.00942 +H 3.23004 3.30268 -0.11503 +H 4.46472 5.03505 0.52705 +H 6.40310 3.03616 1.31902 + +15 +-1523.33 +C 3.39472 -0.67603 0.18564 +C 2.57695 0.36802 0.37583 +C 2.64631 1.69060 -0.24676 +C 1.62979 2.53319 0.00602 +N 3.74254 2.00283 -1.03201 +C 4.04300 3.12634 -1.73458 +N 5.11077 3.32276 -2.42811 +H 3.21304 -1.60485 0.72087 +H 4.24020 -0.67491 -0.48963 +H 1.75137 0.21502 1.07291 +H 0.78711 2.25350 0.63155 +H 1.59127 3.53741 -0.39945 +H 4.44420 1.27908 -1.06096 +H 3.28484 3.92327 -1.69022 +H 5.71987 2.50462 -2.38320 + +11 +-1253.44 +C 1.39651 -0.55992 0.72496 +C 2.28831 -0.02706 -0.12480 +C 3.05504 1.28345 0.00000 +C 2.69240 2.07009 1.15535 +N 2.40333 2.69711 2.07627 +C 4.47486 1.02030 0.00000 +N 5.60660 0.81055 0.00000 +H 0.92305 -1.51201 0.50031 +H 1.10936 -0.08766 1.66114 +H 2.50066 -0.58948 -1.03635 +H 2.81047 1.86745 -0.89700 + +17 +-1790.95 +C 0.88001 -0.03818 -0.15756 +C 2.20820 -0.00902 0.02847 +C 2.94786 1.27677 0.32176 +C 4.33462 1.29183 -0.32137 +C 5.14802 0.05922 0.07863 +C 4.34169 -1.20470 0.01002 +C 3.00137 -1.22213 -0.03531 +H 0.28491 0.86797 -0.10386 +H 0.34831 -0.96157 -0.36518 +H 2.37960 2.14467 -0.03436 +H 3.05268 1.38437 1.40909 +H 4.87398 2.20121 -0.03215 +H 4.22941 1.32015 -1.41411 +H 5.53018 0.17539 1.09969 +H 6.01658 -0.02521 -0.58405 +H 4.88895 -2.14334 -0.01553 +H 2.48202 -2.17396 -0.11821 + +17 +-1660.82 +C 0.89311 1.76719 1.51861 +C 1.67890 1.76256 0.43449 +C 2.77528 0.75795 0.18943 +C 4.16133 1.40070 0.04895 +N 4.60509 1.95849 1.31397 +C 5.85546 2.44663 1.54325 +N 6.92440 2.25443 0.86168 +H 0.10709 2.50845 1.63303 +H 1.00413 1.03191 2.31048 +H 1.51603 2.51354 -0.33780 +H 2.53888 0.22382 -0.73857 +H 2.79703 0.00915 0.99082 +H 4.14450 2.18621 -0.71534 +H 4.86384 0.62682 -0.28125 +H 3.86441 2.40218 1.85191 +H 5.90275 3.07341 2.45038 +H 6.72988 1.63836 0.07279 + +9 +-1089.61 +C 1.00000 0.00000 0.00000 +C 2.19016 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 4.13408 -0.70738 -1.15535 +N 4.53257 -1.27123 -2.07627 +C 4.11618 1.36117 0.00000 +N 4.50039 2.44616 0.00000 +H -0.06532 0.00325 -0.00554 +H 3.99108 -0.50354 0.90648 + +17 +-1667.73 +C 1.09463 -0.59265 0.00037 +C 2.39211 0.12905 0.19146 +C 2.62156 1.45900 0.21201 +C 1.51390 2.47960 0.08133 +N 3.91673 1.93990 0.37423 +C 4.38886 3.21553 0.39994 +N 5.61835 3.56435 0.55217 +H 1.23807 -1.41056 -0.71307 +H 0.29439 0.03516 -0.39463 +H 0.76629 -1.02569 0.94980 +H 3.23789 -0.54630 0.31546 +H 0.51301 2.04390 0.06138 +H 1.63930 3.05811 -0.83998 +H 1.53044 3.16799 0.93352 +H 4.61539 1.21440 0.47455 +H 3.62377 3.99822 0.27431 +H 6.21102 2.73886 0.65582 + +11 +-1264.38 +C 0.98031 -0.18173 0.00574 +C 2.47353 -0.03625 0.00342 +C 3.13902 1.13799 0.00000 +C 2.43602 2.35562 0.00000 +N 1.86052 3.35243 0.00000 +C 4.54502 1.13799 0.00000 +N 5.69603 1.13799 0.00000 +H 0.70993 -1.24328 -0.00936 +H 0.53740 0.28353 -0.88101 +H 0.54366 0.25768 0.90749 +H 3.03253 -0.97231 0.00586 + +19 +-1791.15 +C 1.13497 -0.81060 0.01397 +C 2.51052 -0.24072 -0.12294 +C 2.88156 1.05205 0.00417 +C 1.93223 2.18657 0.28349 +N 1.86459 2.44294 1.71908 +C 4.33022 1.44858 -0.13379 +N 4.57970 2.00705 -1.45831 +H 1.15470 -1.64388 0.72357 +H 0.79443 -1.19438 -0.95252 +H 0.39940 -0.09034 0.37787 +H 3.27979 -0.98147 -0.33892 +H 0.92875 1.97700 -0.10036 +H 2.26190 3.09610 -0.23123 +H 1.48114 1.61679 2.17407 +H 1.19566 3.19291 1.88328 +H 4.99151 0.58747 0.02090 +H 4.59639 2.18393 0.63386 +H 4.41319 1.27875 -2.15054 +H 5.56668 2.24494 -1.53040 + +19 +-1791.51 +C 0.69636 0.57357 -1.00920 +C 2.01389 0.65119 -0.30819 +C 3.07473 1.32292 -0.78646 +C 4.40558 1.42579 -0.08854 +N 5.42334 0.76904 -0.92271 +C 4.78549 2.90983 0.18322 +N 5.24487 3.63096 -1.01933 +H 0.42735 -0.47334 -1.18013 +H 0.71195 1.08296 -1.97808 +H -0.08154 1.03350 -0.39280 +H 2.08737 0.12476 0.64067 +H 2.98683 1.85846 -1.73060 +H 4.36689 0.90537 0.87610 +H 5.42089 1.23951 -1.82760 +H 5.11394 -0.18532 -1.10614 +H 5.60088 2.93646 0.91797 +H 3.93621 3.44593 0.62112 +H 6.09822 3.16968 -1.33518 +H 5.52501 4.57125 -0.74449 + +17 +-1661.41 +C 0.62460 0.64881 1.09586 +C 2.10778 0.80237 1.21035 +C 2.89051 1.24660 0.21436 +C 4.37698 1.40110 0.30321 +N 4.67504 2.79802 0.09949 +C 5.91236 3.24204 -0.22555 +N 6.29257 4.46703 -0.18768 +H 0.34435 -0.39752 1.25332 +H 0.25010 0.95888 0.11472 +H 0.12739 1.25720 1.85792 +H 2.54490 0.52785 2.16719 +H 2.44556 1.50912 -0.74373 +H 4.84736 0.78456 -0.47021 +H 4.76093 1.07721 1.27667 +H 4.05804 3.44527 0.57357 +H 6.61232 2.45340 -0.54980 +H 5.51432 5.05872 0.11012 + +19 +-1791.17 +C 2.73841 -0.77048 1.76749 +C 2.49891 -0.19361 0.39743 +C 1.61971 -0.77175 -0.44044 +C 3.27929 1.04836 -0.01623 +N 2.86139 2.18905 0.80654 +C 4.82717 0.87124 0.04208 +N 5.33566 -0.18908 -0.83461 +H 2.57285 -0.01946 2.54638 +H 3.76343 -1.14512 1.85514 +H 2.06576 -1.60798 1.98099 +H 1.05915 -1.65957 -0.16060 +H 1.43874 -0.37434 -1.43551 +H 3.02676 1.30487 -1.05373 +H 3.10826 2.02406 1.77859 +H 1.84560 2.25683 0.76848 +H 5.14678 0.66357 1.07016 +H 5.30704 1.81206 -0.25393 +H 4.86853 -1.06610 -0.60865 +H 6.32710 -0.32833 -0.65051 + +17 +-1660.55 +C 2.58644 -1.14461 1.75052 +C 2.79015 -0.81950 0.29682 +C 2.58138 -1.73374 -0.66691 +C 3.21775 0.59133 -0.01169 +N 4.64671 0.66684 0.17898 +C 5.30955 1.84383 0.26107 +N 6.57731 1.98967 0.12845 +H 1.79616 -0.51442 2.17195 +H 3.50762 -0.97269 2.31637 +H 2.29431 -2.18945 1.90121 +H 2.26689 -2.74628 -0.43115 +H 2.72506 -1.49692 -1.71692 +H 2.68986 1.29653 0.64099 +H 2.97133 0.85937 -1.04567 +H 5.16295 -0.13221 -0.16716 +H 4.66770 2.71810 0.46471 +H 7.01185 1.07988 -0.03701 + +11 +-1268.07 +C 0.95143 0.06061 -0.00622 +C 2.45388 -0.01203 -0.00237 +C 3.14090 -1.17004 0.00263 +C 2.51915 -2.44771 0.00246 +N 2.00359 -3.48496 0.00195 +C 3.18707 1.21295 -0.00301 +N 3.79486 2.20008 -0.00332 +H 0.60065 1.09858 0.01340 +H 0.53448 -0.43965 0.87436 +H 0.54236 -0.40489 -0.90925 +H 4.22748 -1.17171 0.00586 + +19 +-1929.19 +C 0.95241 -0.00807 0.04615 +C 2.45322 0.00981 0.00425 +C 3.13212 1.16763 -0.08008 +C 4.63084 1.25718 -0.08577 +C 5.31495 -0.04804 0.32266 +C 4.63600 -1.25119 -0.32118 +C 3.15471 -1.32539 0.06017 +H 0.56270 -1.02982 -0.01089 +H 0.53384 0.55025 -0.79813 +H 0.59033 0.43445 0.97988 +H 2.59187 2.11050 -0.13757 +H 4.95469 1.54639 -1.09253 +H 4.94981 2.05424 0.59540 +H 6.37264 -0.01448 0.03791 +H 5.28298 -0.15456 1.41449 +H 5.14074 -2.17567 -0.01866 +H 4.73045 -1.18020 -1.41249 +H 3.05844 -1.72556 1.07698 +H 2.66249 -2.03544 -0.61515 + +17 +-1668.82 +C 0.97534 -0.02175 -0.11674 +C 2.47344 -0.14832 -0.02027 +C 2.97559 -1.56511 -0.00366 +C 3.25055 0.94741 0.04240 +N 4.61708 1.03323 0.13092 +C 5.42610 2.13258 0.19247 +N 5.12471 3.38144 0.18348 +H 0.64554 1.02244 -0.13067 +H 0.49821 -0.50942 0.73961 +H 0.61335 -0.49663 -1.03451 +H 2.53989 -2.10884 0.84108 +H 4.06209 -1.63784 0.08745 +H 2.68827 -2.07660 -0.92827 +H 2.77244 1.92432 0.02276 +H 5.09542 0.13968 0.15118 +H 6.49138 1.85184 0.25888 +H 4.11208 3.49295 0.11862 + +19 +-1805.7 +C 1.04968 -0.30761 -0.12952 +C 2.57595 -0.44114 0.00230 +C 2.89020 -1.40905 1.15070 +C 3.15045 -0.96533 -1.31935 +N 3.12268 0.88351 0.29145 +C 4.43218 1.17496 0.48507 +N 4.91611 2.35996 0.57757 +H 0.77993 0.38539 -0.93521 +H 0.60486 0.07939 0.79479 +H 0.58256 -1.27421 -0.34902 +H 2.52529 -1.01880 2.10764 +H 3.96666 -1.58033 1.25700 +H 2.41953 -2.38469 0.98388 +H 2.95178 -0.26789 -2.14141 +H 2.71100 -1.93338 -1.58533 +H 4.23622 -1.10077 -1.26234 +H 2.50697 1.66543 0.10412 +H 5.09926 0.30073 0.56281 +H 4.16568 3.04726 0.49432 + +13 +-1402.64 +C 0.98259 0.00223 -0.00537 +C 2.52000 0.00000 0.00000 +C 3.01501 -0.71746 1.26644 +C 3.00065 -0.73715 -1.18525 +N 3.36460 -1.34046 -2.10824 +C 3.00202 1.36117 0.00000 +N 3.38623 2.44616 0.00000 +H 0.58487 0.50181 -0.89803 +H 0.57923 0.52750 0.86900 +H 0.58011 -1.01808 0.00296 +H 2.66783 -0.21154 2.17565 +H 4.11135 -0.74748 1.30840 +H 2.65945 -1.75437 1.30474 + +21 +-1931.62 +C 0.99181 -0.03930 0.12244 +C 2.53528 -0.06875 0.06309 +C 3.06063 -0.68359 1.37662 +C 3.00726 -0.89265 -1.16551 +N 2.52700 -2.27753 -1.17503 +C 3.02528 1.40072 -0.07942 +N 4.47844 1.54760 -0.12999 +H 0.56991 0.36757 -0.80290 +H 0.64243 0.58654 0.95137 +H 0.57173 -1.03947 0.27090 +H 2.83625 -0.03427 2.23038 +H 4.14444 -0.83532 1.34558 +H 2.59881 -1.65557 1.57963 +H 4.10175 -0.91464 -1.21362 +H 2.65746 -0.41007 -2.08551 +H 2.94160 -2.78319 -0.39317 +H 2.87308 -2.73802 -2.01669 +H 2.64711 2.00326 0.75567 +H 2.60798 1.83713 -0.99513 +H 4.88207 1.27275 0.76467 +H 4.70974 2.53403 -0.24572 + +21 +-1932.69 +C 1.23520 -0.29280 1.14537 +C 2.70658 -0.34641 0.70673 +C 2.86836 -1.48535 -0.30786 +C 3.19530 1.01800 0.13463 +N 3.04277 2.09789 1.13483 +C 4.67391 1.00390 -0.34021 +N 5.62479 0.83808 0.76807 +H 1.09065 0.39307 1.98520 +H 0.89210 -1.27835 1.47851 +H 0.58887 0.02911 0.32216 +H 3.30385 -0.60400 1.59148 +H 2.37096 -1.24667 -1.25393 +H 2.43448 -2.41536 0.07603 +H 3.92239 -1.69241 -0.51458 +H 2.57513 1.28015 -0.73200 +H 3.45350 1.77015 2.00979 +H 2.05320 2.23815 1.33214 +H 4.89617 1.95554 -0.83880 +H 4.84210 0.22136 -1.08475 +H 5.49950 1.64247 1.38566 +H 6.57137 0.92453 0.39933 + +19 +-1805.44 +C 0.88116 -0.08244 0.14742 +C 2.39707 -0.17877 -0.04266 +C 2.71713 -1.12198 -1.20374 +C 3.02349 1.20224 -0.29791 +N 2.90481 2.04600 0.87657 +C 3.25374 3.36197 0.91155 +N 3.43462 4.16544 -0.07092 +H 0.62917 0.53116 1.01827 +H 0.44684 -1.07502 0.30725 +H 0.39824 0.35994 -0.73053 +H 2.82897 -0.60739 0.87105 +H 2.31343 -0.74157 -2.14810 +H 2.29019 -2.11488 -1.02779 +H 3.79937 -1.24068 -1.32067 +H 2.53427 1.67405 -1.15779 +H 4.08647 1.08811 -0.54055 +H 3.00931 1.55470 1.76001 +H 3.37612 3.73699 1.94125 +H 3.26008 3.68377 -0.95316 + +13 +-1407.43 +C 0.99182 -0.00829 0.08698 +C 2.52000 0.00000 0.00000 +C 2.97997 -0.74068 -1.26170 +C 4.41678 -1.04486 -1.21375 +N 5.54574 -1.30299 -1.16144 +C 3.00202 1.36117 0.00000 +N 3.38623 2.44616 0.00000 +H 0.64682 0.51278 0.98752 +H 0.60915 -1.03379 0.12792 +H 0.53717 0.48894 -0.77790 +H 2.90533 -0.51938 0.88729 +H 2.75459 -0.15696 -2.16332 +H 2.43412 -1.68814 -1.35409 + +17 +-1640.5 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.07816 0.00000 0.00000 +N 5.57901 -0.76114 -1.15636 +C 5.64386 1.44717 -0.02175 +N 7.09597 1.48824 -0.27837 +H 0.60602 1.02088 0.01141 +H 0.60593 -0.52033 0.87836 +H 0.60602 -0.50051 -0.88984 +H 5.45020 -0.49844 0.90310 +H 5.22395 -0.31719 -2.00360 +H 5.15404 -1.68763 -1.13351 +H 5.43201 1.95120 0.92877 +H 5.15259 2.03362 -0.80880 +H 7.25954 0.84321 -1.06050 +H 7.57150 1.03316 0.50189 + +15 +-1506.88 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.07816 0.00000 0.00000 +N 5.56267 1.31820 0.33930 +C 6.87397 1.62974 0.42281 +N 7.34395 2.81440 0.57150 +H 0.60601 1.02088 0.01215 +H 0.60593 -0.52091 0.87802 +H 0.60592 -0.49988 -0.89016 +H 5.45590 -0.28621 -0.98789 +H 5.45942 -0.73008 0.72244 +H 4.88517 2.06779 0.28636 +H 7.55670 0.76637 0.35512 +H 6.57493 3.48487 0.62732 + +17 +-1666.29 +C 5.14225 -0.87080 -0.07241 +C 3.81373 -0.25710 -0.48398 +C 3.53232 1.00134 0.28486 +C 3.63116 2.22836 -0.24622 +N 3.38587 3.41309 0.39652 +C 3.52595 4.69621 -0.05052 +N 3.96583 5.13131 -1.17664 +H 5.32012 -1.79657 -0.62890 +H 5.15749 -1.10928 0.99643 +H 5.97285 -0.18728 -0.28111 +H 3.00385 -0.97184 -0.29882 +H 3.82217 -0.06361 -1.56288 +H 3.23478 0.87801 1.32256 +H 3.93716 2.34082 -1.28244 +H 3.06097 3.31019 1.35279 +H 3.20467 5.43142 0.70724 +H 4.23534 4.34415 -1.76852 + +19 +-1929.37 +C 0.98022 0.10522 0.01667 +C 2.46558 0.00940 -0.02521 +C 3.22731 -1.09138 -0.10907 +C 2.77380 -2.50768 -0.17783 +C 4.68650 -0.75364 -0.08305 +C 4.69108 0.75435 -0.32259 +C 3.30087 1.24983 0.06828 +H 0.50160 -0.87682 -0.04525 +H 0.61578 0.70788 -0.82120 +H 0.65674 0.57737 0.94962 +H 3.62752 -3.19064 -0.23554 +H 2.15633 -2.67355 -1.06611 +H 2.19672 -2.77336 0.71338 +H 5.11852 -1.00441 0.89137 +H 5.24745 -1.27218 -0.86652 +H 4.86970 0.95837 -1.38701 +H 5.48348 1.25994 0.23914 +H 2.96062 2.03265 -0.61639 +H 3.28971 1.64072 1.09114 + +17 +-1666.05 +C 2.76155 -0.01145 -1.66569 +C 2.43643 0.39549 -0.23469 +C 2.39613 1.90289 -0.06009 +C 1.20477 2.52572 -0.06144 +N 3.57613 2.60629 0.12676 +C 4.86646 2.18165 0.18092 +N 5.89879 2.92334 0.38814 +H 2.80348 -1.10269 -1.74596 +H 3.72648 0.38801 -1.99325 +H 1.99288 0.34647 -2.35957 +H 3.15744 -0.05024 0.45993 +H 1.46783 -0.04351 0.03763 +H 0.27863 1.97579 -0.20143 +H 1.11453 3.59911 0.06825 +H 3.44006 3.60135 0.25768 +H 5.00956 1.10095 0.02915 +H 5.61677 3.89683 0.51270 + +15 +-1542.16 +C 2.14747 -0.50836 1.42429 +C 2.30079 0.06117 0.02053 +C 2.88666 1.45202 0.03261 +C 2.15352 2.57122 -0.10815 +N 0.79431 2.70630 -0.24823 +C 4.30650 1.57666 0.15872 +N 5.45720 1.67342 0.26861 +H 1.71656 -1.51370 1.37763 +H 1.48465 0.11504 2.03385 +H 3.11373 -0.58067 1.93453 +H 1.32423 0.04947 -0.47748 +H 2.94190 -0.60237 -0.57363 +H 2.64999 3.54391 -0.12570 +H 0.24136 1.91115 0.06216 +H 0.42382 3.59519 0.08440 + +21 +-1934.31 +C 0.96295 -0.05241 0.15893 +C 2.45165 -0.11100 -0.16895 +C 3.22344 1.23403 -0.07006 +C 2.62822 2.28993 -1.01386 +N 3.16573 1.75618 1.31305 +C 4.72055 1.00323 -0.45919 +N 5.46012 0.22120 0.54327 +H 0.52530 -1.05221 0.06583 +H 0.42296 0.60495 -0.52811 +H 0.78604 0.28857 1.18295 +H 2.55687 -0.50915 -1.18673 +H 2.91069 -0.85393 0.49612 +H 2.61807 1.92798 -2.04799 +H 3.21374 3.21677 -0.99352 +H 1.60098 2.55435 -0.74147 +H 3.43772 0.99646 1.93925 +H 2.20117 1.97799 1.55419 +H 5.23028 1.96820 -0.57269 +H 4.78298 0.49050 -1.42592 +H 5.45986 0.77238 1.40347 +H 6.43639 0.16628 0.25641 + +19 +-1804.98 +C 2.96505 -1.16736 -0.30723 +C 2.39059 -0.02069 0.51497 +C 3.06866 1.32432 0.21282 +C 2.35568 2.45794 0.94783 +N 4.45938 1.28200 0.63652 +C 5.42643 2.06953 0.10781 +N 6.61284 2.19997 0.58071 +H 2.41886 -2.09200 -0.09519 +H 4.01944 -1.33992 -0.07134 +H 2.87982 -0.96198 -1.37888 +H 2.48423 -0.26533 1.58063 +H 1.31793 0.05529 0.29783 +H 3.01355 1.51343 -0.86651 +H 2.39001 2.31326 2.03341 +H 1.30543 2.51945 0.64455 +H 2.82541 3.42297 0.72853 +H 4.63855 0.86473 1.54161 +H 5.12573 2.62051 -0.79959 +H 6.71982 1.61024 1.40722 + +13 +-1402.49 +C 1.08942 -0.20893 -0.30422 +C 2.58607 -0.04111 -0.05936 +C 3.02739 1.43282 0.00000 +C 2.48172 2.09983 1.15866 +N 2.04678 2.63150 2.08222 +C 4.49819 1.50639 -0.02140 +N 5.65758 1.55066 -0.06519 +H 0.84116 -1.27130 -0.39298 +H 0.78643 0.28783 -1.23070 +H 0.49909 0.20382 0.51936 +H 3.11986 -0.55330 -0.87157 +H 2.85704 -0.56346 0.86744 +H 2.65891 1.93639 -0.90326 + +21 +-1930.47 +C 2.85113 -0.75593 -1.06672 +C 2.47440 0.02561 0.18515 +C 3.07562 1.45115 0.24398 +C 2.55044 2.21242 1.48317 +N 1.09347 2.35922 1.47149 +C 4.61905 1.40089 0.25735 +N 5.22225 2.73216 0.24064 +H 2.27951 -1.68890 -1.11077 +H 3.91126 -1.02458 -1.07222 +H 2.63029 -0.18110 -1.97152 +H 2.78068 -0.54581 1.06989 +H 1.38023 0.08605 0.21335 +H 2.75544 1.99330 -0.65722 +H 2.98658 3.21585 1.53238 +H 2.84284 1.68446 2.39799 +H 0.81925 2.90001 0.65234 +H 0.81210 2.91140 2.28088 +H 4.99273 0.86062 -0.61764 +H 4.96848 0.86454 1.14670 +H 4.96246 3.21198 -0.62082 +H 6.23754 2.63961 0.21590 + +21 +-1933.52 +C 1.01431 0.49877 -0.87393 +C 2.50386 0.35094 -0.59998 +C 3.19865 1.71542 -0.55796 +C 4.69946 1.63518 -0.20816 +N 5.45341 0.89985 -1.24133 +C 5.30245 3.05380 -0.03294 +N 5.41983 3.78316 -1.30310 +H 0.53561 -0.48480 -0.90609 +H 0.84063 0.99256 -1.83497 +H 0.52747 1.08855 -0.09101 +H 2.93970 -0.27877 -1.38302 +H 2.64506 -0.16842 0.35489 +H 2.69712 2.33966 0.19259 +H 3.06035 2.21885 -1.52372 +H 4.81541 1.10255 0.74352 +H 5.20835 1.30341 -2.14791 +H 5.12508 -0.06419 -1.27552 +H 6.30377 2.96728 0.40656 +H 4.69262 3.63924 0.66387 +H 6.05326 3.24371 -1.89554 +H 5.89573 4.66722 -1.12865 + +19 +-1805.02 +C 1.43096 -1.24210 -0.40240 +C 2.73815 -0.73945 0.19173 +C 3.03148 0.70017 -0.23887 +C 4.30408 1.26458 0.39231 +N 5.48734 0.55934 -0.04897 +C 6.13903 0.72970 -1.23052 +N 5.92579 1.60128 -2.14391 +H 1.24439 -2.27394 -0.08929 +H 1.46265 -1.21962 -1.49628 +H 0.58725 -0.62913 -0.07008 +H 3.55007 -1.40304 -0.12725 +H 2.68076 -0.79713 1.28461 +H 2.18934 1.33816 0.05694 +H 3.09893 0.75010 -1.33253 +H 4.23885 1.19261 1.48403 +H 4.39168 2.33203 0.15914 +H 5.73324 -0.26160 0.49450 +H 6.95568 -0.00145 -1.36717 +H 5.15024 2.20712 -1.87327 + +15 +-1496.97 +C 1.42057 -0.43330 0.99329 +C 2.31303 -0.14426 0.03778 +C 2.93875 1.20454 -0.16083 +C 4.42541 1.06676 0.03276 +N 5.22246 0.97353 -0.98339 +N 6.54078 0.83520 -0.56298 +C 7.31471 0.60734 -1.57010 +H 1.00535 -1.43334 1.07715 +H 1.08090 0.31090 1.70681 +H 2.61552 -0.92658 -0.65716 +H 2.56483 1.94159 0.55718 +H 2.72685 1.56326 -1.17324 +H 4.79431 1.02166 1.07339 +H 8.39558 0.47292 -1.41159 +H 6.94703 0.53389 -2.60812 + +17 +-1628.38 +C 1.33241 0.69504 1.77982 +C 1.89758 0.60198 0.56891 +C 2.80349 1.64808 -0.02483 +C 4.19018 1.07711 -0.34778 +N 5.09206 2.09424 -0.90737 +N 4.73657 2.60025 -2.11367 +C 5.49826 3.56615 -2.50604 +H 0.67726 -0.08805 2.14858 +H 1.50266 1.55213 2.42406 +H 1.68661 -0.26906 -0.04768 +H 2.90640 2.50021 0.65931 +H 2.32851 2.02778 -0.93755 +H 4.10887 0.23388 -1.04536 +H 4.64454 0.68933 0.57213 +H 6.03318 1.69362 -0.94226 +H 5.30075 4.05470 -3.47298 +H 6.35189 3.95012 -1.92034 + +17 +-1792.2 +C 0.92243 -0.04076 -0.00217 +C 2.40671 0.02334 0.00192 +C 3.22740 1.09239 0.00530 +C 2.91118 2.54538 0.00516 +C 4.60063 0.63020 0.00892 +C 4.62552 -0.70890 0.00780 +C 3.22486 -1.24257 0.00322 +H 0.46203 0.95074 0.00193 +H 0.56453 -0.57794 0.88178 +H 0.56902 -0.56894 -0.89331 +H 1.83443 2.73516 -0.00240 +H 3.33864 3.03030 -0.87873 +H 3.32609 3.02765 0.89644 +H 5.46198 1.28170 0.01201 +H 5.51412 -1.32149 0.00985 +H 3.03682 -1.84025 -0.89378 +H 3.03160 -1.84178 0.89808 + +15 +-1506.04 +C 0.65274 0.13825 -0.01010 +C 2.12550 0.00442 0.20200 +C 3.00123 0.98475 -0.05485 +C 4.44359 0.77219 0.18210 +N 5.31290 1.70035 -0.05660 +N 6.59856 1.26206 0.24414 +C 7.46104 2.19043 0.00240 +H 0.30857 -0.61869 -0.72126 +H 0.37895 1.12339 -0.40065 +H 0.12486 -0.01291 0.93628 +H 2.46759 -0.95501 0.58654 +H 2.70797 1.95548 -0.43784 +H 4.74058 -0.21821 0.57252 +H 8.53066 2.00667 0.18689 +H 7.18344 3.18409 -0.38867 + +17 +-1628.35 +C 0.74655 1.08733 0.75707 +C 2.22817 0.89542 0.75393 +C 3.04343 1.40997 -0.17957 +C 4.53120 1.22392 -0.22199 +N 5.17943 2.54034 -0.19933 +N 6.49755 2.55396 -0.51685 +C 6.89477 3.72089 -0.89875 +H 0.24479 0.11767 0.72287 +H 0.40656 1.67779 -0.09897 +H 0.43993 1.60516 1.67130 +H 2.64107 0.29597 1.56548 +H 2.62340 2.00009 -0.99240 +H 4.78302 0.70196 -1.15094 +H 4.88932 0.61285 0.61309 +H 5.03638 2.92384 0.73912 +H 7.94491 3.87036 -1.19441 +H 6.23156 4.60412 -0.96085 + +15 +-1505.11 +C 0.92818 -0.18356 0.01265 +C 2.40559 -0.40989 0.01745 +C 2.98464 -1.60831 0.18147 +C 3.29085 0.76944 -0.17146 +N 2.83909 1.97120 -0.33809 +N 3.88477 2.87759 -0.49005 +C 3.42611 4.07216 -0.65481 +H 0.64131 0.50356 0.81536 +H 0.37465 -1.11676 0.16222 +H 0.60714 0.24211 -0.94365 +H 2.38603 -2.50323 0.32352 +H 4.06271 -1.73812 0.17993 +H 4.37789 0.56683 -0.16260 +H 4.12340 4.91276 -0.79043 +H 2.34811 4.30770 -0.66823 + +17 +-1630.44 +C 2.60779 -1.71086 1.54879 +C 2.88281 -1.09188 0.20811 +C 3.02080 -1.83887 -0.89987 +C 2.96125 0.41621 0.16932 +N 4.21452 0.88378 0.77143 +N 4.38037 2.22894 0.80806 +C 5.40517 2.59062 1.50510 +H 1.64907 -1.35456 1.94132 +H 3.39489 -1.45424 2.26515 +H 2.55571 -2.80333 1.49201 +H 2.95279 -2.92227 -0.86798 +H 3.21135 -1.38741 -1.86989 +H 2.10583 0.83695 0.71280 +H 2.89253 0.78298 -0.86363 +H 4.97912 0.43517 0.26023 +H 5.64501 3.66093 1.60394 +H 6.07038 1.88160 2.02962 + +15 +-1503.66 +C 0.87762 -0.02894 -0.06112 +C 2.35893 -0.32603 0.04198 +C 2.80253 -1.75909 0.00408 +C 1.97866 -2.80584 -0.12850 +N 3.14559 0.70300 0.15518 +N 4.49967 0.39627 0.24503 +C 5.19808 1.47379 0.36643 +H 0.69665 1.04756 0.02073 +H 0.33796 -0.52955 0.74798 +H 0.49756 -0.37023 -1.02840 +H 3.87143 -1.92545 0.09227 +H 0.90343 -2.70876 -0.22266 +H 2.38353 -3.81352 -0.14641 +H 6.29338 1.40971 0.44991 +H 4.75149 2.48256 0.39254 + +19 +-1777.47 +C 0.87600 -0.58632 -0.16316 +C 2.40042 -0.39300 -0.18060 +C 3.01298 -1.09756 1.03870 +C 2.96539 -0.98567 -1.47944 +N 2.66323 1.05938 -0.12005 +N 3.95940 1.45901 -0.16647 +C 4.10349 2.74217 -0.14494 +H 0.39933 -0.09003 -1.01726 +H 0.42852 -0.17825 0.75151 +H 0.61296 -1.64985 -0.21079 +H 2.62955 -0.67885 1.97681 +H 4.10516 -1.00476 1.05331 +H 2.77551 -2.16790 1.03362 +H 2.54950 -0.48400 -2.36144 +H 2.72242 -2.05188 -1.56167 +H 4.05680 -0.89583 -1.52690 +H 2.17922 1.45048 0.69238 +H 5.11590 3.17392 -0.17616 +H 3.26055 3.45348 -0.10171 + +17 +-1643.48 +C 0.87935 -0.25305 0.04430 +C 2.39488 -0.10207 0.01009 +C 3.00657 -0.90953 -1.12755 +C 2.74304 1.35459 -0.17502 +N 3.44277 1.98406 0.71195 +N 3.64031 3.30689 0.33067 +C 4.34613 3.93092 1.21221 +H 0.44907 0.33770 0.86045 +H 0.59479 -1.29934 0.19590 +H 0.42085 0.09396 -0.88848 +H 2.81300 -0.44796 0.96278 +H 2.62158 -0.58577 -2.10098 +H 2.78723 -1.97582 -1.01115 +H 4.09491 -0.78697 -1.14847 +H 2.37911 1.85135 -1.09362 +H 4.59524 4.99253 1.06321 +H 4.72514 3.45113 2.13075 + +19 +-1774.27 +C 0.63335 -1.06427 0.26041 +C 2.12372 -0.91427 -0.05385 +C 2.53797 -1.94443 -1.10666 +C 2.47403 0.50212 -0.54265 +N 2.19650 1.51477 0.48174 +N 2.47378 2.79146 0.12496 +C 2.15890 3.65659 1.03044 +H 0.32628 -0.39353 1.06943 +H 0.40605 -2.08739 0.57987 +H 0.01794 -0.84123 -0.61824 +H 2.69013 -1.12558 0.86219 +H 2.00423 -1.78655 -2.05044 +H 2.32352 -2.96190 -0.76215 +H 3.61247 -1.88180 -1.31034 +H 1.90107 0.73535 -1.44911 +H 3.53814 0.54487 -0.80640 +H 2.67225 1.24975 1.34704 +H 2.34280 4.72619 0.84535 +H 1.70008 3.39108 1.99889 + +13 +-1346.38 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.06942 -0.02735 -0.00754 +N 5.59046 1.10665 0.30552 +N 6.98225 1.03023 0.28444 +C 7.50123 2.16923 0.59889 +H 0.60596 1.02087 0.01174 +H 0.60592 -0.52057 0.87823 +H 0.60591 -0.50025 -0.88995 +H 5.61268 -0.95032 -0.26234 +H 8.59570 2.28248 0.63017 +H 6.89764 3.05937 0.84463 + +15 +-1477.68 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.07816 0.00000 0.00000 +N 5.59038 1.36471 -0.15242 +N 6.94183 1.49095 -0.15651 +C 7.33945 2.69626 -0.39401 +H 0.60601 1.02088 0.01168 +H 0.60592 -0.52052 0.87825 +H 0.60593 -0.50028 -0.88994 +H 5.45335 -0.62256 -0.82007 +H 5.45381 -0.42973 0.93578 +H 5.16111 1.94307 0.57299 +H 8.41865 2.91634 -0.42071 +H 6.65574 3.54198 -0.58320 + +17 +-1786.9 +C 0.93538 0.08008 0.01226 +C 2.43492 0.05944 -0.00555 +C 3.14720 1.19888 0.00896 +C 4.58701 1.20022 -0.02809 +C 5.29121 0.06146 -0.01236 +C 4.64259 -1.29085 0.04012 +C 3.10333 -1.29443 -0.05360 +H 0.52306 -0.93426 0.00962 +H 0.54653 0.59689 -0.87111 +H 0.56653 0.58414 0.91160 +H 2.65367 2.16678 0.03818 +H 5.09000 2.16259 -0.06189 +H 6.37636 0.09839 -0.03069 +H 5.04800 -1.90795 -0.77094 +H 4.94470 -1.77906 0.97531 +H 2.71093 -1.91683 0.76074 +H 2.81138 -1.79035 -0.98831 + +19 +-1781.15 +C 1.61363 -0.10827 -1.37606 +C 2.13824 0.21907 0.00941 +C 2.57045 1.67002 0.07968 +C 1.50212 2.70832 0.34170 +N 3.82569 1.93538 -0.14593 +N 4.18390 3.23927 -0.13064 +C 5.61070 3.49305 -0.29575 +H 1.31331 -1.15907 -1.43249 +H 2.38018 0.07052 -2.13787 +H 0.74600 0.51080 -1.62712 +H 2.99385 -0.42298 0.24550 +H 1.36757 0.03435 0.76457 +H 0.57974 2.22994 0.68178 +H 1.29254 3.25471 -0.58208 +H 1.83107 3.40631 1.11637 +H 3.67649 3.77371 -0.83917 +H 6.18841 2.98729 0.48421 +H 5.80767 4.56643 -0.21847 +H 5.95846 3.14756 -1.27455 + +17 +-1645.85 +C 2.19380 -0.32798 1.52075 +C 2.21011 0.06451 0.05514 +C 2.41286 1.55872 -0.08732 +C 1.19971 2.45073 0.03870 +N 3.62813 1.99523 -0.24153 +N 3.71928 3.38008 -0.30868 +C 4.94932 3.74603 -0.44019 +H 2.04390 -1.40686 1.62591 +H 1.38988 0.18456 2.05934 +H 3.13917 -0.06455 2.00719 +H 1.26971 -0.22007 -0.42754 +H 3.02060 -0.45980 -0.46278 +H 0.28210 1.86131 -0.03752 +H 1.19197 3.19901 -0.75851 +H 1.21780 2.94966 1.01152 +H 5.19828 4.81582 -0.50880 +H 5.78883 3.03167 -0.48874 + +19 +-1774.82 +C 3.06999 -1.11695 0.32871 +C 2.15856 0.01693 0.77944 +C 2.63508 1.41501 0.33753 +C 1.55961 2.45212 0.67991 +N 3.90597 1.77305 0.99309 +N 4.47974 2.93240 0.58561 +C 5.52824 3.24975 1.26853 +H 2.61480 -2.08211 0.57478 +H 4.04401 -1.07865 0.82569 +H 3.23052 -1.08598 -0.75380 +H 2.05116 -0.02060 1.87049 +H 1.16098 -0.16717 0.36122 +H 2.78323 1.40691 -0.74938 +H 1.38340 2.50449 1.75967 +H 0.61061 2.19631 0.19626 +H 1.84196 3.45149 0.33257 +H 4.56024 0.99492 0.89536 +H 6.07630 4.17406 1.02481 +H 5.92033 2.64636 2.10618 + +21 +-1924.57 +C 1.90759 -0.94050 2.30869 +C 1.79906 -0.16812 0.99885 +C 2.58542 1.16467 0.95569 +C 2.08269 2.18633 2.01498 +N 0.65781 2.50329 1.88118 +N 4.02805 0.86625 1.07841 +C 4.88269 2.02064 0.83314 +H 1.34390 -1.87641 2.23652 +H 1.49426 -0.37222 3.14705 +H 2.94602 -1.19603 2.54134 +H 0.73930 0.02227 0.79040 +H 2.14775 -0.81753 0.18497 +H 2.41204 1.59515 -0.04046 +H 2.63285 3.12842 1.91841 +H 2.27090 1.81147 3.02661 +H 0.49360 2.95038 0.98094 +H 0.40356 3.18828 2.59153 +H 4.26569 0.13456 0.40719 +H 4.81381 2.75031 1.64393 +H 4.64627 2.50674 -0.11849 +H 5.92531 1.69224 0.78995 + +19 +-1777.07 +C 3.42039 -1.03689 -1.20409 +C 2.73063 -0.36381 -0.02653 +C 2.72202 1.15740 -0.13751 +C 4.11466 1.71902 -0.03461 +N 4.63954 2.34882 -1.03589 +N 5.89712 2.78920 -0.79885 +C 6.55308 3.43046 -1.93282 +H 3.32781 -2.12487 -1.12354 +H 4.48751 -0.79437 -1.23229 +H 2.97145 -0.72750 -2.15369 +H 3.22408 -0.67298 0.90284 +H 1.69433 -0.71865 0.02443 +H 2.14098 1.57846 0.68989 +H 2.25759 1.47720 -1.07630 +H 4.65204 1.55581 0.91770 +H 5.92733 3.42836 -0.00082 +H 6.61056 2.74657 -2.78590 +H 7.57388 3.71427 -1.65950 +H 6.01344 4.33272 -2.23821 + +17 +-1642.67 +C 3.28930 -0.96206 1.19279 +C 2.73983 -0.22250 -0.01882 +C 2.96898 1.28354 0.05493 +C 4.43208 1.61831 -0.04000 +N 5.03122 2.22891 0.92990 +N 6.37322 2.43068 0.62893 +C 6.95866 3.07074 1.58552 +H 3.03800 -2.02568 1.13027 +H 2.86503 -0.56698 2.12126 +H 4.37928 -0.87937 1.24906 +H 1.66224 -0.41200 -0.08753 +H 3.19805 -0.63151 -0.92692 +H 2.54815 1.69847 0.97705 +H 2.47167 1.76678 -0.79319 +H 4.95982 1.32205 -0.96441 +H 8.02936 3.31216 1.50799 +H 6.43485 3.39924 2.49911 + +19 +-1808.45 +C 1.03270 -0.48558 1.47655 +C 2.10767 -0.62193 0.41180 +C 3.17867 0.45542 0.55300 +C 4.23831 0.27450 -0.52137 +N 4.09725 0.84851 -1.67161 +N 5.30697 -0.53010 -0.23511 +C 6.44128 -0.65548 -1.11871 +H 0.27155 -1.26180 1.34776 +H 0.53816 0.48903 1.41305 +H 1.45863 -0.59103 2.47966 +H 1.64538 -0.56119 -0.58059 +H 2.56468 -1.61622 0.48388 +H 3.65326 0.39846 1.53909 +H 2.73566 1.45337 0.45720 +H 3.22864 1.39043 -1.69927 +H 5.46968 -0.78303 0.73147 +H 6.12830 -0.96965 -2.11901 +H 7.12925 -1.41223 -0.73014 +H 6.98230 0.29332 -1.19255 + +19 +-1774.05 +C 0.74360 -0.26884 -0.17796 +C 2.25035 -0.21019 0.01705 +C 2.79701 1.18782 -0.27206 +C 4.31123 1.24475 -0.06583 +N 4.80462 2.59622 -0.34480 +N 6.14169 2.76490 -0.21278 +C 6.54217 3.94893 -0.53573 +H 0.37257 -1.27710 0.03190 +H 0.47055 -0.01361 -1.20713 +H 0.23336 0.42761 0.49558 +H 2.72767 -0.94159 -0.64508 +H 2.49046 -0.49866 1.04683 +H 2.30425 1.91461 0.38625 +H 2.55296 1.47016 -1.30410 +H 4.80337 0.52898 -0.73481 +H 4.55838 0.96693 0.96573 +H 4.28087 3.26511 0.22507 +H 7.61252 4.19820 -0.46486 +H 5.86864 4.74774 -0.89318 + +20 +-1909.19 +C 0.90528 -0.16738 -0.35735 +C 2.42145 -0.24849 -0.44573 +C 3.08962 0.76248 0.48783 +N 4.54626 0.62775 0.38108 +C 5.18720 1.69216 -0.39019 +C 5.26759 1.66267 1.11703 +C 6.54035 1.29513 1.79872 +H 0.44686 -0.91175 -1.01601 +H 0.54732 0.82153 -0.66143 +H 0.56022 -0.35917 0.66386 +H 2.72918 -0.06762 -1.48248 +H 2.73886 -1.26545 -0.18513 +H 2.78966 0.54869 1.52150 +H 2.73161 1.77449 0.25489 +H 4.56732 2.44468 -0.86186 +H 6.05645 1.39414 -0.96432 +H 4.69381 2.38849 1.68122 +H 7.14532 0.60156 1.20493 +H 6.32846 0.82179 2.76269 +H 7.13846 2.19230 1.98523 + +20 +-1912.1 +C 1.31695 0.23090 0.18589 +C 2.79725 0.00371 -0.12849 +C 2.93530 -0.78611 -1.43219 +N 3.46056 1.30720 -0.28498 +C 3.92420 1.88972 0.97574 +C 4.89387 1.27515 -0.00314 +C 5.79994 2.14050 -0.80730 +H 1.19084 0.77400 1.12899 +H 0.79248 -0.72607 0.28357 +H 0.82001 0.80512 -0.60452 +H 3.23299 -0.59467 0.68331 +H 2.49549 -0.24685 -2.27908 +H 2.42757 -1.75363 -1.35225 +H 3.98710 -0.98374 -1.66663 +H 3.71870 1.36279 1.89907 +H 3.86120 2.96890 1.04053 +H 5.35429 0.32847 0.25378 +H 5.33519 3.09512 -1.07789 +H 6.08795 1.62926 -1.73207 +H 6.71263 2.35668 -0.24215 + +17 +-1792.26 +C 0.94638 0.06026 -0.00496 +C 2.42916 0.03751 -0.00028 +C 3.27764 1.07996 -0.00291 +C 4.63459 0.59187 0.00392 +C 4.62656 -0.75017 0.01096 +C 5.78519 -1.67573 0.01984 +C 3.20703 -1.25121 0.00907 +H 0.56088 1.08488 -0.00284 +H 0.55436 -0.44966 0.88039 +H 0.56015 -0.44422 -0.89594 +H 3.01214 2.12632 -0.00918 +H 5.50467 1.23052 0.00360 +H 6.73444 -1.13039 0.01609 +H 5.76378 -2.32206 -0.86296 +H 5.76205 -2.30720 0.91329 +H 2.99815 -1.84623 -0.88544 +H 2.99242 -1.83653 0.90865 + +20 +-1906.49 +C 0.95465 -0.33609 -0.49866 +C 2.43732 -0.22319 -0.81907 +C 3.22022 0.35503 0.36346 +N 4.64862 0.43102 0.04165 +C 4.95587 1.64163 -0.76823 +C 6.20459 1.82900 0.11364 +C 5.40076 1.04626 1.16839 +H 0.41312 -0.75410 -1.35310 +H 0.52670 0.64609 -0.27314 +H 0.78728 -0.99042 0.36286 +H 2.55997 0.40980 -1.70567 +H 2.82435 -1.21727 -1.07387 +H 3.09148 -0.31196 1.22520 +H 2.80170 1.32885 0.65128 +H 4.23846 2.46871 -0.69244 +H 5.15837 1.44548 -1.82502 +H 7.09510 1.30477 -0.25238 +H 6.46704 2.85788 0.37018 +H 5.98257 0.34056 1.76835 +H 4.81732 1.68793 1.84121 + +18 +-1761.47 +C 2.47705 3.22875 1.63637 +C 2.72555 1.94909 1.32760 +C 3.89201 1.15423 1.84067 +N 4.67452 0.61604 0.72682 +C 5.59592 1.64744 0.17394 +C 6.66931 0.54626 0.09980 +C 5.86334 -0.11567 1.23468 +H 1.60960 3.73763 1.22534 +H 3.12805 3.79539 2.29387 +H 2.04446 1.42379 0.66146 +H 3.48601 0.31662 2.42201 +H 4.49791 1.75146 2.53584 +H 5.86188 2.47084 0.84893 +H 5.29070 2.06453 -0.79020 +H 6.66886 -0.01911 -0.83981 +H 7.69087 0.84732 0.34328 +H 5.78862 -1.20523 1.17692 +H 6.20901 0.16375 2.23799 + +16 +-1604.1 +C 3.55229 -1.23117 -2.32730 +C 3.58928 -0.67490 -1.27579 +C 3.63416 0.00000 0.00000 +N 4.47344 1.19938 -0.06826 +C 3.74443 2.33034 -0.70667 +C 4.34375 3.23795 0.38297 +C 4.42064 1.94306 1.21589 +H 3.52817 -1.72481 -3.27108 +H 4.06662 -0.68141 0.74332 +H 2.61523 0.22187 0.34361 +H 2.64850 2.27735 -0.67713 +H 4.06055 2.56035 -1.72849 +H 5.32067 3.66408 0.12586 +H 3.69327 4.02528 0.77055 +H 5.31390 1.84376 1.83955 +H 3.53305 1.76978 1.83787 + +20 +-1908.46 +C 1.14228 0.09688 0.15825 +C 2.66172 0.00534 -0.03267 +C 2.95038 -0.71947 -1.35353 +N 3.24244 1.35798 -0.06758 +C 3.22978 1.98967 1.28269 +C 4.63669 2.52900 0.96650 +C 4.73065 1.31278 0.02877 +H 0.88513 0.55575 1.11865 +H 0.69177 -0.90166 0.14367 +H 0.67323 0.68730 -0.63619 +H 3.07723 -0.59506 0.78851 +H 2.55606 -0.16264 -2.21069 +H 2.48677 -1.71187 -1.35723 +H 4.02500 -0.86158 -1.50696 +H 3.20796 1.30001 2.13643 +H 2.46020 2.75415 1.42356 +H 4.64168 3.49640 0.45075 +H 5.34396 2.55603 1.79848 +H 5.25587 1.49209 -0.91377 +H 5.15410 0.42146 0.50926 + +20 +-1911.76 +C 1.33740 -0.78658 1.52904 +C 2.46444 -0.70739 0.50990 +C 2.96725 0.72725 0.34480 +N 4.01090 0.77138 -0.68009 +C 4.57084 2.11459 -0.84897 +C 5.89528 2.43462 -0.21667 +C 5.79441 2.27883 -1.70590 +H 0.99776 -1.82088 1.63810 +H 0.48253 -0.18033 1.21397 +H 1.66860 -0.43152 2.50967 +H 2.10182 -1.09547 -0.45029 +H 3.28685 -1.35785 0.83254 +H 3.36390 1.08767 1.30073 +H 2.13427 1.37939 0.05737 +H 3.63097 0.43038 -1.56288 +H 3.84301 2.92225 -0.91096 +H 6.40172 1.65409 0.33927 +H 6.03868 3.43088 0.18339 +H 5.86812 3.17077 -2.31630 +H 6.23713 1.39617 -2.15208 + +18 +-1766.88 +C 1.06184 0.51290 0.15416 +C 2.40073 0.50238 0.10469 +C 3.28587 1.52318 0.75089 +N 4.08138 2.19278 -0.27562 +C 5.00426 3.18030 0.28968 +C 6.44128 2.80063 0.50630 +C 6.07533 3.74752 -0.59919 +H 0.48405 -0.26410 -0.33676 +H 0.51480 1.29165 0.67676 +H 2.90387 -0.30004 -0.43060 +H 3.94191 1.01252 1.46603 +H 2.69137 2.25696 1.30942 +H 3.44183 2.64233 -0.93063 +H 4.56475 3.87873 0.99953 +H 6.75800 1.80134 0.23038 +H 6.94730 3.20395 1.37515 +H 6.33063 4.79374 -0.47901 +H 6.14849 3.38577 -1.61836 + +14 +-1511.29 +C 2.07070 -0.77299 -1.18018 +C 2.25121 0.03214 -0.11945 +C 1.46685 -0.17564 1.06180 +N 0.83050 -0.34967 2.01610 +C 3.25570 1.10743 -0.04199 +C 3.38715 2.10327 -1.16985 +C 2.80596 2.53702 0.14223 +H 2.66796 -0.65700 -2.07888 +H 1.32750 -1.56574 -1.17754 +H 4.17480 0.81494 0.46015 +H 2.71514 2.04516 -2.01888 +H 4.38260 2.45139 -1.42329 +H 3.40684 3.17760 0.77880 +H 1.74551 2.76363 0.17316 + +16 +-1609.34 +C 0.95902 0.11921 0.22130 +C 2.12869 0.11560 -0.05217 +C 3.55884 0.11111 -0.38838 +N 4.30921 0.83765 0.63271 +C 5.74593 0.87632 0.35259 +C 6.31957 2.06670 -0.36211 +C 6.59418 1.86666 1.09984 +H -0.07890 0.13049 0.46526 +H 3.70501 0.57736 -1.36912 +H 3.91377 -0.92445 -0.45440 +H 4.12893 0.40366 1.53735 +H 6.21074 -0.08871 0.15795 +H 5.65043 2.87199 -0.64319 +H 7.13061 1.89839 -1.06007 +H 7.59164 1.56108 1.39242 +H 6.11132 2.53833 1.80023 + +20 +-1913.35 +C 0.83248 0.00897 -0.08121 +C 2.34378 -0.22627 -0.13335 +C 2.66095 -1.32590 -1.14795 +N 3.00033 1.04306 -0.47753 +C 4.46431 0.99298 -0.40377 +C 5.25390 0.89638 -1.67870 +C 5.24442 2.17891 -0.90161 +H 0.57660 0.76849 0.66577 +H 0.30688 -0.91227 0.19215 +H 0.44437 0.34239 -1.05042 +H 2.67029 -0.55083 0.86268 +H 2.39062 -1.02309 -2.16559 +H 2.10527 -2.23994 -0.91159 +H 3.72511 -1.58340 -1.14013 +H 2.65088 1.77564 0.14122 +H 4.87417 0.49819 0.47492 +H 4.71147 0.86884 -2.61679 +H 6.15677 0.29858 -1.66954 +H 6.14539 2.45390 -0.36650 +H 4.70196 3.01792 -1.32136 + +20 +-1916.97 +C 1.11970 0.25837 0.04864 +C 2.63088 -0.02070 0.02044 +C 3.00025 -0.90256 1.21994 +N 2.96497 -0.75593 -1.20513 +C 3.39021 1.28921 -0.06979 +C 3.97120 2.00026 1.13115 +C 4.88781 1.37360 0.11635 +H 0.80009 0.84021 -0.82368 +H 0.84960 0.83740 0.93876 +H 0.53812 -0.67032 0.06153 +H 2.75027 -0.41207 2.16665 +H 4.06794 -1.14457 1.24398 +H 2.45269 -1.85275 1.19795 +H 2.65158 -0.22718 -2.01753 +H 2.45211 -1.63604 -1.22681 +H 2.97946 1.92631 -0.85024 +H 3.92364 1.54435 2.11175 +H 3.90851 3.08284 1.15402 +H 5.43912 2.02854 -0.54888 +H 5.43315 0.47959 0.39257 + +17 +-1791.48 +C 1.00662 0.02683 0.03893 +C 2.49142 -0.00512 -0.01090 +C 3.27624 -1.09029 -0.02354 +C 4.66514 -0.71133 -0.06445 +C 5.70089 -1.54849 0.03893 +C 4.73587 0.78308 -0.22529 +C 3.29338 1.26213 -0.02178 +H 0.58145 -0.98200 0.02369 +H 0.60871 0.57216 -0.82264 +H 0.66610 0.52402 0.95250 +H 2.93174 -2.11426 0.00827 +H 6.72132 -1.18062 0.00676 +H 5.55873 -2.61706 0.16396 +H 5.07725 1.03803 -1.23607 +H 5.41313 1.24726 0.49931 +H 2.98613 1.93288 -0.83038 +H 3.18794 1.79131 0.93185 + +16 +-1654.27 +C 1.12076 0.24891 0.10757 +C 2.60208 -0.05147 -0.08227 +C 2.84200 -0.75020 -1.35725 +N 3.02099 -1.30928 -2.35919 +C 3.41046 1.21794 -0.18405 +C 3.84685 1.93617 1.07072 +C 4.86704 1.24066 0.21476 +H 0.95194 0.79301 1.04312 +H 0.53434 -0.67599 0.14115 +H 0.72460 0.86467 -0.70838 +H 2.95421 -0.67107 0.75057 +H 3.11164 1.84224 -1.02246 +H 3.61545 1.49980 2.03613 +H 3.83578 3.02106 1.06492 +H 5.54244 1.85408 -0.37330 +H 5.32224 0.33513 0.59973 + +20 +-1915.82 +C 2.04247 -0.01290 0.67160 +C 2.81149 -0.17518 -0.64388 +C 2.00336 -0.97845 -1.68430 +N 1.71371 -2.34045 -1.24194 +C 3.16217 1.18816 -1.19883 +C 4.46507 1.84521 -0.81760 +C 4.26228 1.34151 -2.21890 +H 2.61473 0.59198 1.38337 +H 1.84412 -0.98106 1.14214 +H 1.08259 0.49051 0.50916 +H 3.73855 -0.72292 -0.42659 +H 2.56301 -1.02986 -2.62577 +H 1.05948 -0.46634 -1.90483 +H 2.58784 -2.83194 -1.06012 +H 1.25250 -2.84722 -1.99618 +H 2.29135 1.82612 -1.31115 +H 5.15795 1.30535 -0.18254 +H 4.46521 2.91789 -0.65739 +H 4.12229 2.07449 -3.00595 +H 4.81634 0.46234 -2.52701 + +20 +-1915.66 +C 3.07330 -0.65482 -1.09005 +C 2.53064 -0.00560 0.17603 +C 3.11850 1.39030 0.43234 +N 2.49504 1.98299 1.61555 +C 4.59996 1.34873 0.70098 +C 5.58104 1.75138 -0.37453 +C 5.39561 2.62709 0.83014 +H 2.57270 -1.61300 -1.26400 +H 4.14682 -0.85127 -1.01033 +H 2.90052 -0.01868 -1.96378 +H 2.73203 -0.67028 1.02585 +H 1.43977 0.06862 0.08211 +H 2.90424 2.03921 -0.42540 +H 2.65700 1.38226 2.42172 +H 1.48565 2.01504 1.48510 +H 4.88147 0.53481 1.36105 +H 5.20106 2.11740 -1.32189 +H 6.50419 1.18925 -0.45590 +H 6.18464 2.65381 1.57246 +H 4.87157 3.56840 0.70842 + +13 +-1376.99 +C 1.94477 -0.67221 -1.21130 +C 2.19581 0.08848 -0.13078 +C 1.45247 -0.14073 1.07148 +N 0.86248 -0.36210 2.04740 +C 3.23708 1.12318 -0.03934 +C 3.47392 2.08279 -1.18407 +N 2.80509 2.52066 0.02937 +H 2.50506 -0.54718 -2.13169 +H 1.17053 -1.43489 -1.20388 +H 4.09354 0.85800 0.57441 +H 2.84987 2.03520 -2.06795 +H 4.47794 2.45416 -1.34877 +H 3.43189 3.06392 0.62616 + +19 +-1784.3 +C 1.16786 0.23686 0.13476 +C 2.66308 -0.08221 -0.01090 +C 3.10474 -1.01390 1.12684 +N 2.87341 -0.79310 -1.28213 +C 3.45526 1.21113 -0.09878 +C 3.68757 2.09998 1.10326 +N 4.78327 1.34598 0.50926 +H 0.81400 0.88347 -0.67741 +H 0.96941 0.76383 1.07544 +H 0.55810 -0.67438 0.12862 +H 2.96965 -0.54371 2.10704 +H 4.16136 -1.29278 1.03794 +H 2.52057 -1.94250 1.13190 +H 2.43012 -0.28538 -2.04440 +H 2.41816 -1.70335 -1.24395 +H 3.31119 1.72113 -1.04728 +H 3.36315 1.77132 2.08177 +H 3.70380 3.17341 0.95875 +H 5.37788 1.93013 -0.08057 + +15 +-1520.95 +C 1.13505 0.16377 0.09298 +C 2.62084 -0.12397 -0.08728 +C 2.86858 -0.81881 -1.36247 +N 3.03267 -1.36283 -2.37513 +C 3.41491 1.15325 -0.19196 +C 3.73719 1.94659 1.05483 +N 4.77438 1.20614 0.34965 +H 0.95372 0.70118 1.03005 +H 0.55551 -0.76574 0.11700 +H 0.74069 0.78133 -0.72279 +H 2.97327 -0.74053 0.74814 +H 3.22208 1.72054 -1.09843 +H 3.45243 1.55173 2.02257 +H 3.78056 3.02695 0.98818 +H 5.36518 1.82974 -0.20646 + +19 +-1783.48 +C 2.01450 -0.00765 0.61543 +C 2.78601 -0.10129 -0.70574 +C 2.14432 -1.11603 -1.67372 +N 2.11526 -2.47454 -1.13123 +C 2.84641 1.26495 -1.35017 +C 4.01329 2.17984 -1.07419 +N 3.85669 1.53285 -2.37280 +H 2.46093 0.74545 1.27282 +H 2.01886 -0.96183 1.15124 +H 0.97177 0.28329 0.44458 +H 3.80551 -0.43939 -0.47431 +H 2.70154 -1.12994 -2.61788 +H 1.12001 -0.80924 -1.91538 +H 3.07093 -2.77679 -0.94188 +H 1.75778 -3.10841 -1.84520 +H 1.86900 1.70680 -1.51160 +H 4.83507 1.81798 -0.46736 +H 3.84164 3.24805 -1.03839 +H 3.50406 2.19467 -3.06773 + +19 +-1783.89 +C 3.27693 -0.89092 -1.03604 +C 2.70346 -0.27048 0.23148 +C 3.24135 1.14433 0.51858 +N 2.54114 1.69868 1.68278 +C 4.74123 1.14620 0.73581 +C 5.43402 1.99258 1.77970 +N 5.30976 0.54580 1.94983 +H 2.79614 -1.85642 -1.23066 +H 4.35207 -1.07211 -0.94501 +H 3.10451 -0.24588 -1.90142 +H 2.91397 -0.93987 1.07654 +H 1.61250 -0.23158 0.12347 +H 3.02078 1.79157 -0.33869 +H 2.86141 1.17162 2.49967 +H 1.54389 1.51562 1.60461 +H 5.28179 0.97620 -0.18936 +H 4.84754 2.60507 2.45229 +H 6.42324 2.37321 1.56373 +H 6.19484 0.07931 1.73886 + +22 +-2057.64 +C 0.72304 1.08731 -1.18587 +C 2.04360 1.00635 -0.43541 +C 2.83528 2.30867 -0.55859 +N 4.08843 2.19571 0.18802 +C 4.88396 3.41828 0.07349 +C 6.18019 3.26470 0.86978 +C 7.03867 4.51700 0.77827 +H 0.17158 0.14725 -1.08508 +H 0.88852 1.27157 -2.25213 +H 0.09611 1.89292 -0.79065 +H 2.62951 0.16915 -0.83439 +H 1.84173 0.78676 0.62022 +H 2.23704 3.13668 -0.16061 +H 3.03957 2.51380 -1.61621 +H 4.62640 1.40325 -0.16246 +H 4.31739 4.27183 0.46390 +H 5.12118 3.61954 -0.97801 +H 6.75590 2.40985 0.49414 +H 5.95217 3.06392 1.92385 +H 7.31745 4.72600 -0.25944 +H 7.95827 4.38924 1.35787 +H 6.50604 5.38775 1.17358 + +18 +-1767.5 +C 1.67629 -0.37783 -1.17829 +C 2.31790 0.16930 -0.13735 +C 2.96136 1.52007 -0.14790 +N 4.40323 1.35180 -0.01920 +C 5.07893 2.64518 -0.00281 +C 6.55873 2.42301 0.03899 +C 7.42272 2.88405 -0.87517 +H 1.23374 -1.36534 -1.09944 +H 1.58850 0.13770 -2.13030 +H 2.38617 -0.38919 0.79325 +H 2.56432 2.09893 0.69330 +H 2.71535 2.05914 -1.07022 +H 4.73656 0.82742 -0.82789 +H 4.78682 3.21294 0.88998 +H 4.80319 3.23966 -0.88420 +H 6.93637 1.84769 0.88112 +H 7.09527 3.46374 -1.73107 +H 8.48496 2.68274 -0.78216 + +15 +-1651.37 +C 0.98592 0.06047 0.00466 +C 2.46689 -0.03008 0.00278 +C 3.23841 -1.13692 -0.00008 +C 4.61451 -0.68016 -0.00082 +C 5.69697 -1.46031 -0.00369 +C 4.61180 0.76600 0.00131 +C 3.32485 1.14885 0.00372 +H 0.52566 -0.93302 0.00098 +H 0.63140 0.59776 -0.88093 +H 0.63325 0.59042 0.89539 +H 2.91048 -2.16362 -0.00137 +H 5.61272 -2.54181 -0.00535 +H 6.69644 -1.03862 -0.00405 +H 5.47996 1.40393 0.00140 +H 2.96275 2.16595 0.00571 + +16 +-1609.93 +C 1.08458 -0.23285 -0.99764 +C 2.11311 -0.12867 -0.14545 +C 2.92468 1.11164 0.06372 +N 4.32340 0.81812 -0.22226 +C 5.15727 1.99419 0.00160 +C 6.54858 1.68438 -0.34797 +C 7.68925 1.43174 -0.63477 +H 0.53923 -1.16684 -1.09364 +H 0.76632 0.60026 -1.61604 +H 2.39069 -0.99342 0.45445 +H 2.80730 1.42524 1.10768 +H 2.56174 1.92578 -0.57525 +H 4.40772 0.54113 -1.19935 +H 5.10795 2.29842 1.05343 +H 4.81053 2.83597 -0.60942 +H 8.69766 1.20055 -0.88492 + +14 +-1451.93 +C 1.11612 -0.16280 -0.63231 +C 2.28691 -0.14976 -0.35885 +C 3.71641 -0.13486 -0.02756 +N 4.25134 1.20514 -0.23405 +C 5.66516 1.26154 0.11503 +C 6.15951 2.63356 -0.05553 +C 6.56426 3.75611 -0.19533 +H 0.08112 -0.16892 -0.88314 +H 4.24210 -0.85535 -0.66462 +H 3.84915 -0.44768 1.01494 +H 3.73777 1.86143 0.35153 +H 6.24133 0.58751 -0.52922 +H 5.82052 0.94876 1.15429 +H 6.91803 4.75230 -0.32724 + +20 +-1919.97 +C 0.89636 -0.17311 -0.07720 +C 2.42835 -0.18435 0.04291 +C 2.84886 -1.00898 1.26871 +N 2.98222 -0.85466 -1.14955 +C 3.00456 1.25886 0.09863 +C 2.53142 2.10231 1.25521 +C 1.82442 3.23205 1.12187 +H 0.56825 0.41603 -0.94121 +H 0.42710 0.25299 0.81609 +H 0.49830 -1.18783 -0.19651 +H 2.41604 -0.60844 2.19146 +H 3.93861 -1.02025 1.38703 +H 2.51367 -2.04978 1.18414 +H 2.67491 -0.36653 -1.99076 +H 2.60448 -1.79935 -1.22005 +H 2.77507 1.77458 -0.84453 +H 4.10084 1.21147 0.15447 +H 2.81117 1.77410 2.25376 +H 1.53333 3.61308 0.14783 +H 1.52458 3.80550 1.99385 + +18 +-1763.56 +C 0.81852 0.23260 -0.03575 +C 2.34513 0.03506 0.00959 +C 2.70726 -0.75668 1.27648 +N 2.73322 -0.76728 -1.16244 +C 3.02739 1.43282 0.00000 +C 4.47079 1.39766 0.02209 +C 5.66046 1.36869 0.04029 +H 0.51195 0.77492 -0.93723 +H 0.47099 0.80729 0.83164 +H 0.28768 -0.72672 -0.02764 +H 2.45138 -0.19005 2.17935 +H 3.77706 -0.98968 1.32156 +H 2.16481 -1.70863 1.32129 +H 2.50223 -0.27004 -2.02078 +H 2.21105 -1.64151 -1.18018 +H 2.67048 2.01119 0.86236 +H 2.69887 1.98801 -0.88887 +H 6.72516 1.33278 0.05200 + +22 +-2059.67 +C 2.65131 -1.54598 -0.22174 +C 3.96147 -0.76944 -0.38631 +C 4.19991 -0.48297 -1.87063 +N 3.86386 0.45038 0.42238 +C 5.05114 1.31377 0.43791 +C 4.69355 2.57752 1.22566 +C 6.27071 0.64103 1.06930 +H 2.47599 -1.80632 0.82844 +H 2.68050 -2.48152 -0.79108 +H 1.79154 -0.96453 -0.57506 +H 4.76740 -1.40982 -0.01163 +H 3.45142 0.21063 -2.26948 +H 4.14462 -1.40671 -2.45609 +H 5.19175 -0.05339 -2.04339 +H 3.61703 0.20124 1.38065 +H 5.30106 1.63310 -0.57992 +H 4.44883 2.34807 2.26912 +H 3.83271 3.08837 0.77957 +H 5.53169 3.28288 1.22496 +H 6.04739 0.26853 2.07520 +H 7.10132 1.35051 1.15325 +H 6.62467 -0.19941 0.46434 + +20 +-1914.15 +C 0.80610 -0.60066 0.79041 +C 2.12651 -0.58831 0.01468 +C 2.27122 -1.89516 -0.76757 +N 2.13248 0.58878 -0.86396 +C 3.43395 0.83614 -1.47859 +C 3.34711 2.07966 -2.30978 +C 4.12776 3.15789 -2.15565 +H 0.69407 0.30715 1.39399 +H 0.76627 -1.45628 1.47370 +H -0.05583 -0.66863 0.11662 +H 2.94137 -0.51276 0.74555 +H 1.51604 -1.97404 -1.55746 +H 2.15126 -2.75836 -0.10371 +H 3.25915 -1.98124 -1.23054 +H 1.88494 1.41340 -0.31620 +H 3.71589 0.01401 -2.14428 +H 4.21077 0.93558 -0.71133 +H 2.59599 2.08040 -3.09741 +H 4.89498 3.20318 -1.38990 +H 4.00967 4.02209 -2.80189 + +18 +-1756.73 +C 1.01711 -1.02255 0.54954 +C 2.35336 -0.73592 -0.14177 +C 3.08019 -2.05340 -0.41767 +N 2.08128 0.01310 -1.37374 +C 3.28682 0.55481 -1.99491 +C 2.90792 1.39778 -3.13780 +C 2.59414 2.08311 -4.07341 +H 0.49270 -0.09227 0.79518 +H 1.17503 -1.56782 1.48661 +H 0.35768 -1.62667 -0.08395 +H 2.95710 -0.12626 0.54180 +H 2.54276 -2.66015 -1.15508 +H 3.16966 -2.64553 0.49994 +H 4.09488 -1.88320 -0.79115 +H 1.45728 0.79219 -1.16559 +H 3.93687 -0.24972 -2.35239 +H 3.85479 1.15776 -1.27554 +H 2.30878 2.68336 -4.90579 + +16 +-1658.1 +C 1.00173 -0.20790 -0.19678 +C 2.49203 0.05193 0.02922 +C 3.30618 -0.79726 -0.86635 +N 3.93448 -1.47502 -1.56962 +C 2.84585 1.52652 -0.13624 +C 2.66133 2.15291 -1.49546 +C 3.30746 2.25667 0.89543 +H 0.38821 0.42970 0.44931 +H 0.75344 -1.25119 0.03109 +H 0.70465 -0.02684 -1.23604 +H 2.71680 -0.25347 1.06032 +H 1.61368 2.10170 -1.80682 +H 3.27568 1.64627 -2.24593 +H 2.94983 3.20986 -1.49967 +H 3.45027 1.83078 1.88460 +H 3.56135 3.30727 0.78067 + +18 +-1781.3 +C 1.20315 0.15211 0.13715 +C 2.62966 -0.29783 -0.08174 +C 2.77154 -1.54957 -0.90974 +N 2.16079 -2.68952 -0.23667 +C 3.64107 0.43492 0.42634 +C 5.05628 0.17408 0.30538 +C 5.98730 0.96881 0.84991 +H 1.14537 1.10666 0.67159 +H 0.64852 -0.58536 0.72588 +H 0.69627 0.28506 -0.82437 +H 3.81237 -1.79418 -1.13268 +H 2.27849 -1.39739 -1.87656 +H 2.64336 -2.83617 0.64930 +H 2.32534 -3.52726 -0.79060 +H 3.38753 1.32781 0.99846 +H 5.39084 -0.69828 -0.24671 +H 5.73044 1.85775 1.41677 +H 7.04201 0.73943 0.73601 + +16 +-1623.7 +C 0.87593 0.15112 -0.04437 +C 2.37767 0.02834 -0.07913 +C 2.92034 -1.37619 -0.15790 +N 2.51252 -2.04186 -1.39006 +C 3.13902 1.13799 0.00000 +C 4.54502 1.13799 0.00000 +C 5.73518 1.13799 0.00000 +H 0.54716 1.18066 0.13675 +H 0.46264 -0.46873 0.75903 +H 0.43696 -0.17006 -0.99458 +H 2.56356 -1.95419 0.70320 +H 4.01307 -1.39765 -0.10785 +H 1.52034 -2.26381 -1.34026 +H 2.99602 -2.93611 -1.45473 +H 2.66163 2.11248 0.06320 +H 6.80008 1.13642 -0.00542 + +17 +-1791.32 +C 0.97395 0.06204 -0.00188 +C 2.45623 0.02437 0.00203 +C 3.31520 1.05897 0.00441 +C 4.67022 0.55530 0.00534 +C 5.86574 1.43536 0.00403 +C 4.64281 -0.78770 0.00326 +C 3.22151 -1.27022 0.00261 +H 0.59905 1.09036 -0.00082 +H 0.57735 -0.44300 0.88415 +H 0.58253 -0.43945 -0.89189 +H 3.05358 2.10627 0.00355 +H 5.58655 2.49371 -0.03477 +H 6.49706 1.22702 -0.86572 +H 6.45826 1.28057 0.91147 +H 5.50530 -1.43650 0.00262 +H 3.00946 -1.86123 -0.89351 +H 3.00844 -1.86086 0.89874 + +21 +-2063.19 +C -1.52353 0.75543 0.13873 +C -1.52760 -0.74990 -0.10431 +C -0.30039 -1.49781 0.41406 +C 0.94826 -1.23456 -0.42195 +C 1.74818 0.00148 -0.02193 +C 0.95948 1.23952 0.39398 +C -0.30932 1.50197 -0.41133 +H -2.42486 1.17396 -0.32658 +H -1.61945 0.95014 1.21421 +H -1.65142 -0.94423 -1.17702 +H -2.41727 -1.16726 0.38397 +H -0.12343 -1.27799 1.47313 +H -0.52388 -2.57075 0.35231 +H 1.61590 -2.10173 -0.33971 +H 0.67886 -1.16921 -1.48361 +H 2.42042 -0.26233 0.80459 +H 2.40427 0.26328 -0.86190 +H 0.71673 1.17733 1.46212 +H 1.62612 2.10567 0.29307 +H -0.53038 2.57513 -0.34582 +H -0.15859 1.28030 -1.47410 + +20 +-1919.24 +C 1.15958 -0.14318 0.28203 +C 2.44282 0.33586 -0.40708 +C 2.90501 -0.64186 -1.51227 +N 3.24722 -1.96507 -0.98769 +C 2.28865 1.75680 -0.94558 +C 1.22240 2.01540 -1.97710 +C 3.07903 2.75369 -0.51108 +H 0.80856 0.59245 1.01440 +H 1.33052 -1.08244 0.81896 +H 0.35303 -0.31660 -0.43875 +H 3.22556 0.34872 0.36552 +H 3.78504 -0.23408 -2.02426 +H 2.11939 -0.76656 -2.26563 +H 4.00998 -1.87635 -0.31738 +H 3.60259 -2.54370 -1.74768 +H 0.22949 1.79795 -1.57204 +H 1.38250 1.39803 -2.86583 +H 1.21736 3.06066 -2.30508 +H 3.85095 2.58711 0.23445 +H 2.97518 3.76801 -0.88560 + +20 +-1917.09 +C 1.42099 -0.45595 0.98457 +C 2.26341 -0.32812 -0.29202 +C 2.03720 -1.52439 -1.23790 +N 2.40254 -2.79422 -0.61316 +C 1.92484 1.00864 -0.98622 +C 2.82603 1.32250 -2.14834 +C 2.39552 1.50684 -3.40275 +H 1.58505 0.40291 1.64411 +H 1.68455 -1.35470 1.55066 +H 0.35219 -0.50217 0.74983 +H 3.32130 -0.30824 0.00499 +H 2.63481 -1.41139 -2.14850 +H 0.98510 -1.57030 -1.54109 +H 3.39078 -2.77749 -0.36416 +H 2.29338 -3.54557 -1.29309 +H 2.02682 1.82805 -0.26330 +H 0.87396 1.00387 -1.30310 +H 3.88920 1.41662 -1.93554 +H 1.34398 1.43392 -3.66315 +H 3.09369 1.74074 -4.20083 + +18 +-1762.15 +C 1.01643 -0.08782 0.26548 +C 2.48472 -0.05258 -0.17940 +C 2.68935 -0.81670 -1.50285 +N 2.31368 -2.22421 -1.38773 +C 2.93673 1.41427 -0.31317 +C 4.39222 1.53888 -0.49395 +C 5.57957 1.64703 -0.64327 +H 0.88033 0.46940 1.19869 +H 0.67737 -1.11254 0.44765 +H 0.36286 0.35772 -0.49235 +H 3.08507 -0.53647 0.60364 +H 3.73820 -0.76907 -1.81454 +H 2.09205 -0.35743 -2.29876 +H 2.89183 -2.67236 -0.67751 +H 2.52269 -2.70016 -2.26465 +H 2.65499 1.96893 0.59064 +H 2.41730 1.89476 -1.15119 +H 6.63198 1.74539 -0.77569 + +20 +-1920.55 +C 3.33109 -1.25049 0.06547 +C 2.57886 -0.09835 0.72131 +C 3.08884 1.28587 0.28249 +N 2.26004 2.33190 0.88038 +C 4.51521 1.52904 0.69033 +C 5.51797 1.76164 -0.17387 +C 6.93364 2.00238 0.23594 +H 2.87755 -2.20463 0.35154 +H 4.37917 -1.27458 0.37723 +H 3.29483 -1.17164 -1.02513 +H 2.64618 -0.20679 1.81230 +H 1.51605 -0.19299 0.46149 +H 2.99173 1.36699 -0.80720 +H 2.22811 2.20443 1.88992 +H 1.30115 2.22381 0.55589 +H 4.72795 1.50995 1.75628 +H 5.31370 1.79222 -1.24140 +H 7.06591 1.95014 1.32135 +H 7.25605 2.99230 -0.10054 +H 7.58609 1.25315 -0.22316 + +22 +-2062.03 +C 3.28326 -1.11727 -0.68201 +C 2.66417 -0.13396 0.30308 +C 3.25206 1.28879 0.20921 +N 2.50736 2.16552 1.12140 +C 4.78249 1.37446 0.46345 +C 5.30657 2.80106 0.24621 +C 5.21594 0.87532 1.84618 +H 2.74888 -2.07161 -0.64214 +H 4.33147 -1.31732 -0.44663 +H 3.22072 -0.73744 -1.70611 +H 2.76372 -0.53271 1.31963 +H 1.58650 -0.08935 0.09682 +H 3.06655 1.65728 -0.80808 +H 2.58371 1.81683 2.07577 +H 1.51501 2.13322 0.89187 +H 5.28534 0.74715 -0.28321 +H 4.91544 3.49757 0.99470 +H 5.02720 3.17092 -0.74594 +H 6.39987 2.82277 0.31169 +H 4.77922 1.47464 2.65109 +H 6.30541 0.93183 1.94811 +H 4.93180 -0.16895 2.00169 + +20 +-1919.56 +C 3.16235 -1.70826 -0.07501 +C 2.69084 -0.37176 0.48727 +C 3.67494 0.78238 0.20282 +N 3.07005 2.05312 0.61406 +C 5.05101 0.70026 0.83999 +C 6.12673 1.48859 0.13459 +C 5.34728 -0.00125 1.94923 +H 2.39130 -2.47082 0.07547 +H 4.07510 -2.05901 0.41419 +H 3.35623 -1.63346 -1.14997 +H 2.49514 -0.47296 1.56158 +H 1.72339 -0.14120 0.02129 +H 3.81007 0.82156 -0.88609 +H 2.92825 2.03208 1.62311 +H 2.14297 2.13603 0.20225 +H 5.86293 2.55000 0.08996 +H 6.25663 1.11801 -0.88756 +H 7.09525 1.41013 0.63980 +H 4.60177 -0.56750 2.49583 +H 6.35426 -0.01504 2.35587 + +18 +-1767.83 +C 0.97627 -0.10709 -0.03859 +C 2.49090 -0.00628 0.09657 +C 3.02739 1.43282 0.00000 +N 2.55829 2.26611 1.10429 +C 4.47139 1.43282 0.00000 +C 5.66155 1.43282 0.00000 +C 7.10555 1.43282 0.00000 +H 0.67279 -1.15844 -0.06130 +H 0.63400 0.36389 -0.96404 +H 0.46481 0.36571 0.80351 +H 2.94503 -0.61505 -0.69839 +H 2.79794 -0.46890 1.04538 +H 2.67003 1.87976 -0.93522 +H 2.86805 1.85447 1.98296 +H 1.54239 2.26930 1.12838 +H 7.49959 2.45367 -0.01168 +H 7.49957 0.91221 -0.87822 +H 7.49951 0.93250 0.88996 + +20 +-1918.68 +C 0.70142 0.12501 0.78250 +C 2.22183 0.03842 0.71777 +C 2.90344 1.34631 0.26631 +N 2.58592 2.45565 1.17623 +C 4.44129 1.19929 0.19156 +C 4.90339 0.19786 -0.83336 +C 5.63094 -0.89013 -0.54547 +H 0.27895 -0.86470 0.98318 +H 0.28729 0.48468 -0.16418 +H 0.37070 0.79151 1.58405 +H 2.47629 -0.76563 0.01626 +H 2.60415 -0.26924 1.69965 +H 2.52843 1.61549 -0.72903 +H 2.82523 2.19321 2.13190 +H 1.58213 2.62896 1.17335 +H 4.83783 0.94227 1.18309 +H 4.88453 2.16775 -0.07691 +H 4.63281 0.39544 -1.86755 +H 5.93319 -1.12340 0.47036 +H 5.94299 -1.57222 -1.33096 + +18 +-1763.61 +C 1.10258 -0.33456 0.48450 +C 2.61569 -0.15181 0.49854 +C 3.07888 1.24748 0.04021 +N 2.52979 2.29580 0.91513 +C 4.61862 1.36422 0.02579 +C 5.24342 0.49538 -0.98821 +C 5.76198 -0.21023 -1.81119 +H 0.84973 -1.37730 0.70263 +H 0.68479 -0.08260 -0.49522 +H 0.61486 0.28648 1.24179 +H 3.04704 -0.91382 -0.16131 +H 2.99102 -0.36320 1.50776 +H 2.70179 1.42988 -0.97445 +H 2.73802 2.07539 1.88878 +H 1.51344 2.30831 0.84025 +H 5.02539 1.12408 1.01566 +H 4.90468 2.40195 -0.18913 +H 6.22527 -0.83468 -2.54118 + +20 +-1911.52 +C 2.88368 -0.84703 -1.10650 +C 2.63431 -0.17009 0.23667 +C 3.23532 1.24804 0.33012 +N 2.83332 1.81352 1.62337 +C 3.10609 3.23917 1.73220 +C 4.73781 1.21328 0.19727 +C 5.42510 1.83500 -0.77133 +H 2.36275 -1.80909 -1.14279 +H 3.94809 -1.04122 -1.26764 +H 2.51403 -0.23045 -1.93153 +H 3.03105 -0.81171 1.03495 +H 1.54829 -0.11306 0.39053 +H 2.79207 1.84850 -0.47536 +H 3.29622 1.31173 2.37856 +H 2.61227 3.80180 0.93315 +H 4.17814 3.45822 1.71618 +H 2.70978 3.60923 2.68315 +H 5.28657 0.63475 0.93697 +H 4.92629 2.42237 -1.53624 +H 6.50751 1.76781 -0.81531 + +17 +-1790.57 +C 0.95558 -0.04925 0.08737 +C 2.45057 0.02444 -0.01663 +C 3.10640 1.20014 -0.08951 +C 4.60017 1.31828 -0.20757 +C 5.30448 -0.00571 -0.28603 +C 4.66457 -1.18189 -0.21062 +C 3.17513 -1.30278 -0.04056 +H 0.49239 0.94298 0.07980 +H 0.66314 -0.54860 1.01657 +H 0.54482 -0.61412 -0.75590 +H 2.55405 2.13546 -0.06747 +H 4.98220 1.87379 0.65628 +H 4.83765 1.89893 -1.10593 +H 6.38380 0.01460 -0.40964 +H 5.23009 -2.10779 -0.27308 +H 2.78266 -1.91132 -0.86368 +H 2.97464 -1.83841 0.89496 + +18 +-1755.5 +C 2.81742 -0.47520 -1.69622 +C 2.47021 0.02642 -0.29745 +C 3.02739 1.43282 0.00000 +N 2.50010 1.84608 1.30911 +C 2.77143 3.24416 1.61641 +C 4.47139 1.43282 0.00000 +C 5.66155 1.43282 0.00000 +H 2.33171 -1.43934 -1.87848 +H 3.89556 -0.61945 -1.81611 +H 2.47397 0.22688 -2.46146 +H 2.83787 -0.70068 0.43804 +H 1.37579 0.04222 -0.20798 +H 2.64689 2.11612 -0.76961 +H 2.90772 1.25334 2.03154 +H 2.38817 3.90754 0.83502 +H 3.84138 3.43553 1.75624 +H 2.26728 3.51160 2.54909 +H 6.72712 1.43292 0.00020 + +22 +-2050.7 +C 1.05648 -0.22022 -0.28031 +C 2.57864 -0.17173 -0.25159 +C 3.08886 1.26837 -0.38953 +N 4.55654 1.40354 -0.26707 +C 5.25155 0.70917 -1.35478 +C 4.90506 2.83827 -0.23490 +C 6.37537 3.11369 0.06511 +H 0.70883 -1.25433 -0.19542 +H 0.67044 0.19164 -1.21842 +H 0.62901 0.35193 0.54881 +H 2.95039 -0.79862 -1.06871 +H 2.93525 -0.60875 0.68855 +H 2.61689 1.85619 0.40900 +H 2.74409 1.69213 -1.34208 +H 5.04723 -0.36564 -1.33562 +H 6.33790 0.78774 -1.24933 +H 4.96969 1.09991 -2.33879 +H 4.32730 3.32500 0.56138 +H 4.62821 3.32945 -1.17641 +H 6.70278 2.58517 0.96639 +H 6.52540 4.18568 0.23194 +H 7.02415 2.82284 -0.76667 + +22 +-2059.13 +C 1.12536 0.73991 -2.10889 +C 2.17164 0.96305 -1.02773 +C 2.25749 2.43840 -0.63101 +N 3.23698 2.59940 0.44509 +C 3.44953 4.00019 0.83267 +C 2.21873 4.60964 1.50514 +C 4.63761 4.05326 1.79691 +H 1.07839 -0.31977 -2.37786 +H 1.36611 1.31012 -3.01235 +H 0.13309 1.04635 -1.76321 +H 3.14455 0.61340 -1.39351 +H 1.91499 0.35307 -0.15348 +H 1.26706 2.77165 -0.30279 +H 2.54848 3.03512 -1.50412 +H 4.12455 2.19392 0.14759 +H 3.70980 4.59472 -0.05123 +H 1.87830 3.99751 2.34840 +H 1.38553 4.71559 0.80281 +H 2.44315 5.61142 1.88947 +H 4.44758 3.46584 2.70286 +H 4.84269 5.08555 2.10346 +H 5.54763 3.66410 1.32528 + +20 +-1912.68 +C -0.05895 -0.26296 0.86207 +C 1.44353 -0.49571 0.84731 +C 2.20723 0.81199 0.63662 +N 3.64561 0.54452 0.62229 +C 4.40491 1.77326 0.41191 +C 5.86622 1.44793 0.41981 +C 6.70804 1.69579 -0.59244 +H -0.58788 -1.20819 1.02222 +H -0.40045 0.15960 -0.08927 +H -0.34318 0.42539 1.66521 +H 1.68546 -1.20727 0.04953 +H 1.74312 -0.95639 1.79566 +H 1.96401 1.50987 1.44732 +H 1.89632 1.27025 -0.31062 +H 3.86093 -0.10387 -0.13492 +H 4.20684 2.48488 1.22130 +H 4.11733 2.24747 -0.53343 +H 6.25225 0.98553 1.32645 +H 6.37231 2.15796 -1.51547 +H 7.75913 1.43434 -0.51454 + +18 +-1755.19 +C 0.65285 -0.37542 0.40883 +C 2.16674 -0.36959 0.26210 +C 2.70603 1.05249 0.10276 +N 4.16131 1.01418 -0.02382 +C 4.71266 2.35609 -0.18487 +C 6.16923 2.27078 -0.35105 +C 7.36082 2.20021 -0.48695 +H 0.28730 -1.40063 0.52397 +H 0.17167 0.05989 -0.47281 +H 0.34169 0.19695 1.28855 +H 2.44294 -0.97791 -0.60780 +H 2.61290 -0.84423 1.14457 +H 2.42164 1.64855 0.97806 +H 2.25813 1.51641 -0.78435 +H 4.42372 0.45243 -0.83272 +H 4.48379 2.96734 0.69553 +H 4.27651 2.84945 -1.06134 +H 8.41779 2.13107 -0.60086 + +21 +-1927.87 +C 2.09457 -1.29060 0.83633 +C 3.17987 -0.45208 0.17719 +C 3.00147 1.03354 0.49087 +N 4.05991 1.80699 -0.16002 +C 3.92192 3.23917 0.15104 +C 5.04004 4.07266 -0.50379 +N 5.18302 3.79368 -1.93856 +H 2.24616 -2.35084 0.61262 +H 1.10337 -1.00425 0.47126 +H 2.10959 -1.16697 1.92367 +H 3.15006 -0.61737 -0.90695 +H 4.16032 -0.79527 0.53062 +H 3.04382 1.17990 1.57661 +H 2.01751 1.36778 0.14121 +H 3.96752 1.70853 -1.17279 +H 3.96034 3.39739 1.23504 +H 2.95056 3.60211 -0.20905 +H 5.99478 3.86053 -0.00922 +H 4.82582 5.13741 -0.36349 +H 5.51616 2.83315 -2.03062 +H 5.93394 4.37625 -2.30984 + +15 +-1520.29 +C 0.44103 -0.24372 -1.59304 +C 1.14755 -0.32442 -0.45759 +C 2.36020 0.49780 -0.15151 +N 3.48814 -0.40133 0.07744 +C 4.70130 0.32678 0.48541 +C 5.29608 1.17329 -0.57033 +N 5.75060 1.83682 -1.40803 +H -0.43336 -0.86892 -1.74677 +H 0.71528 0.43899 -2.39146 +H 0.82723 -1.02318 0.31289 +H 2.15401 1.08820 0.74872 +H 2.56965 1.19494 -0.97115 +H 3.67872 -0.90903 -0.78763 +H 5.44467 -0.41941 0.78918 +H 4.49352 0.92740 1.37861 + +13 +-1362.1 +C 1.17599 -0.39180 0.57246 +C 2.34617 -0.32474 0.30924 +C 3.77742 -0.24456 -0.00831 +N 4.25704 1.10509 0.27748 +C 5.68435 1.26613 -0.03839 +C 6.59858 0.52483 0.85544 +N 7.30220 -0.06857 1.56333 +H 0.13756 -0.44692 0.80529 +H 3.92468 -0.48208 -1.06807 +H 4.31764 -0.99168 0.58366 +H 4.10156 1.30629 1.26555 +H 5.91894 2.33417 0.03689 +H 5.87033 0.98881 -1.08261 + +17 +-1659.99 +C 1.42951 -0.99100 0.86594 +C 2.82441 -0.71168 0.40532 +C 3.35042 0.52090 0.33625 +N 4.62182 0.93062 -0.06338 +C 5.64600 -0.07339 -0.38934 +C 5.03996 2.25547 -0.05445 +N 4.37819 3.34887 0.09692 +H 0.86314 -1.47539 0.06483 +H 0.89693 -0.08035 1.15781 +H 1.45050 -1.66442 1.72846 +H 3.40471 -1.58306 0.12097 +H 2.72066 1.35016 0.64468 +H 5.23465 -0.88599 -0.99652 +H 6.06747 -0.49215 0.53123 +H 6.46587 0.35820 -0.97537 +H 6.12843 2.35458 -0.21135 +H 3.38397 3.15185 0.20443 + +17 +-1671.32 +C 1.07983 -0.06479 0.88757 +C 2.45152 0.35101 0.46479 +C 2.80164 1.61972 0.21629 +N 4.04580 2.05568 -0.16231 +C 4.50522 3.32201 -0.43886 +C 5.98044 3.45429 -0.74829 +N 3.80005 4.40252 -0.48187 +H 0.66207 -0.76688 0.15994 +H 0.39609 0.78608 0.97292 +H 1.12595 -0.56359 1.86046 +H 3.18250 -0.44675 0.36444 +H 2.06285 2.40937 0.32186 +H 4.73704 1.31395 -0.22228 +H 6.56489 2.88121 -0.02295 +H 6.29187 4.50173 -0.70737 +H 6.17141 3.06253 -1.75121 +H 2.82414 4.18860 -0.27707 + +17 +-1785.88 +C 0.99728 0.02708 0.10664 +C 2.47731 -0.01852 -0.01030 +C 3.25760 -1.10969 -0.05292 +C 4.70628 -0.75160 -0.18475 +C 4.69791 0.75097 -0.31608 +C 5.74648 1.51125 -0.65088 +C 3.28619 1.24359 -0.10249 +H 0.56373 -0.97850 0.13213 +H 0.56398 0.55743 -0.74790 +H 0.70183 0.54644 1.02376 +H 2.90495 -2.13001 0.00003 +H 5.25354 -1.06484 0.71036 +H 5.13937 -1.22631 -1.07070 +H 6.72536 1.07458 -0.82610 +H 5.64915 2.58673 -0.76384 +H 2.95394 1.85943 -0.94335 +H 3.21126 1.81121 0.83083 + +17 +-1668.68 +C 3.46215 -2.09469 0.81229 +C 2.94053 -0.80731 0.22905 +C 1.64486 -0.74411 -0.12473 +N 3.79246 0.26442 0.00983 +C 5.11841 0.51115 0.28768 +C 5.72566 1.71207 -0.41002 +N 5.89695 -0.13410 1.08697 +H 4.35635 -2.43095 0.27589 +H 2.72866 -2.90638 0.74086 +H 3.69575 -1.97102 1.87479 +H 0.97287 -1.58504 0.02231 +H 1.20931 0.14622 -0.56673 +H 3.34474 1.00264 -0.52790 +H 5.24546 2.62379 -0.04163 +H 5.55991 1.63129 -1.48825 +H 6.80091 1.77236 -0.21900 +H 5.38406 -0.88618 1.54134 + +21 +-1929.2 +C 2.40115 -1.65668 0.11181 +C 3.72077 -0.99453 -0.29364 +C 3.97638 -1.23666 -1.78242 +N 3.63348 0.43465 0.03951 +C 4.90965 1.14508 -0.14109 +C 4.80050 2.61790 0.30409 +N 4.23548 2.76166 1.65276 +H 2.20934 -1.53296 1.18392 +H 2.42790 -2.73244 -0.09500 +H 1.55265 -1.23068 -0.43578 +H 4.52385 -1.46219 0.28920 +H 3.23925 -0.71728 -2.40543 +H 3.91694 -2.30574 -2.01598 +H 4.97396 -0.89946 -2.08108 +H 3.39598 0.51957 1.03065 +H 5.21728 1.13566 -1.19183 +H 5.69350 0.65404 0.44891 +H 4.16835 3.16966 -0.40006 +H 5.79503 3.07455 0.28077 +H 3.25032 2.49630 1.60433 +H 4.23375 3.75186 1.89856 + +21 +-1935.18 +C 0.93302 -0.31345 0.04792 +C 2.47174 -0.31983 0.06202 +C 2.95793 -0.96829 1.36615 +N 2.94250 -1.13463 -1.06468 +C 2.98255 1.13531 -0.08413 +C 4.50628 1.28953 -0.08344 +N 4.86938 2.69786 -0.25269 +H 0.54253 0.12658 -0.87713 +H 0.53500 0.27024 0.88625 +H 0.52610 -1.32811 0.13027 +H 2.68399 -0.35696 2.23380 +H 4.04509 -1.09962 1.37935 +H 2.51249 -1.96014 1.50795 +H 2.56173 -0.76967 -1.93686 +H 2.58152 -2.08418 -0.97862 +H 2.56648 1.74197 0.73277 +H 2.58169 1.56364 -1.01397 +H 4.95955 0.70669 -0.89165 +H 4.92928 0.94127 0.86326 +H 4.53785 3.02242 -1.16016 +H 5.88576 2.77403 -0.28191 + +19 +-1799.65 +C 0.93492 -0.17665 0.01675 +C 2.43667 0.07128 -0.11646 +C 3.07880 -0.84569 -1.15537 +N 2.72336 1.48518 -0.41653 +C 2.13412 2.07718 -1.60976 +C 3.48629 2.23187 0.44714 +N 3.80147 3.47430 0.37323 +H 0.49134 0.50789 0.74784 +H 0.74417 -1.20107 0.35404 +H 0.40690 -0.03931 -0.93220 +H 2.88230 -0.18924 0.85260 +H 2.63982 -0.71448 -2.14934 +H 2.95083 -1.89588 -0.87237 +H 4.15281 -0.64653 -1.23714 +H 1.65572 1.33889 -2.25955 +H 2.90312 2.57681 -2.20832 +H 1.37508 2.81392 -1.32744 +H 3.86407 1.65633 1.30890 +H 3.39261 3.89128 -0.46267 + +19 +-1810.76 +C 0.86444 -0.23964 -0.20676 +C 2.38827 -0.18963 -0.14538 +C 2.99682 -1.23661 -1.07622 +N 2.85532 1.12897 -0.54871 +C 2.73532 2.27222 0.19976 +C 2.74821 3.58695 -0.54567 +N 2.62233 2.31526 1.48249 +H 0.41882 0.48119 0.48761 +H 0.49444 -1.23499 0.06120 +H 0.49762 0.00185 -1.21125 +H 2.72053 -0.41791 0.87305 +H 2.70374 -1.06611 -2.11860 +H 2.67494 -2.24448 -0.79348 +H 4.09132 -1.20591 -1.03193 +H 2.82851 1.27799 -1.55356 +H 3.71559 3.71287 -1.03969 +H 2.58222 4.42377 0.13814 +H 1.95853 3.58258 -1.30221 +H 2.66273 1.37254 1.86717 + +17 +-1667.3 +C 0.92006 -0.26805 0.18380 +C 2.39734 -0.32219 -0.21792 +C 2.61316 -1.46276 -1.21445 +N 2.76253 0.99017 -0.77227 +C 4.19211 1.14585 -1.09612 +C 5.10166 1.08789 0.06802 +N 5.80748 1.04296 0.98799 +H 0.74272 0.51233 0.93239 +H 0.60219 -1.22092 0.62116 +H 0.27588 -0.06318 -0.67908 +H 2.97710 -0.52569 0.69028 +H 2.10500 -1.26566 -2.16487 +H 2.22010 -2.40420 -0.81481 +H 3.67599 -1.62206 -1.42139 +H 2.50283 1.71786 -0.10404 +H 4.30822 2.12754 -1.57083 +H 4.49808 0.41908 -1.85552 + +21 +-1932.28 +C 1.01710 -0.03169 0.17918 +C 2.51719 -0.06686 -0.13917 +C 2.82276 -1.01399 -1.31642 +N 2.26639 -0.55946 -2.58777 +C 3.03635 1.37252 -0.34755 +C 4.53430 1.48950 -0.63920 +N 5.34370 0.93100 0.43993 +H 0.83360 0.53619 1.09755 +H 0.62705 -1.04339 0.33139 +H 0.44105 0.44014 -0.62329 +H 3.01496 -0.48654 0.74547 +H 2.42456 -2.01138 -1.09392 +H 3.90544 -1.13473 -1.42856 +H 1.24952 -0.55606 -2.53290 +H 2.50530 -1.23401 -3.31309 +H 2.80577 1.96328 0.54882 +H 2.48773 1.84879 -1.16997 +H 4.79073 2.54824 -0.76076 +H 4.78855 0.99304 -1.58095 +H 5.14777 1.43375 1.30431 +H 6.32880 1.09113 0.23420 + +19 +-1791.28 +C 1.11112 0.06318 -0.09518 +C 2.59945 -0.17132 0.00442 +C 3.02974 -1.60104 -0.19335 +N 2.53789 -2.44060 0.88935 +C 3.42980 0.87081 0.21903 +C 4.91853 0.87012 0.34784 +N 5.48809 1.70110 -0.70137 +H 0.85257 1.12592 -0.02751 +H 0.58133 -0.45458 0.71107 +H 0.73255 -0.30462 -1.05491 +H 4.11486 -1.70859 -0.25862 +H 2.62938 -1.96844 -1.14526 +H 2.94062 -2.11413 1.76610 +H 2.87605 -3.39091 0.75481 +H 2.98899 1.86276 0.33369 +H 5.35564 -0.12938 0.29924 +H 5.18782 1.28959 1.32335 +H 5.26594 1.28751 -1.60540 +H 6.50294 1.68702 -0.62420 + +21 +-1934.1 +C 0.91119 -0.06174 -0.01381 +C 2.42390 0.03140 0.13590 +C 2.96189 1.47563 0.14709 +N 2.42464 2.23678 1.27805 +C 4.50219 1.45943 0.20434 +C 5.11755 2.85575 0.10258 +N 6.57853 2.76373 0.09579 +H 0.60953 -1.10944 -0.11681 +H 0.56898 0.47812 -0.90243 +H 0.39350 0.34408 0.86096 +H 2.88173 -0.51220 -0.69985 +H 2.72436 -0.49218 1.05146 +H 2.65283 1.97572 -0.77914 +H 2.59728 1.72953 2.14574 +H 1.41156 2.31119 1.19415 +H 4.87942 0.84406 -0.62432 +H 4.83520 0.97352 1.13117 +H 4.80780 3.48270 0.94482 +H 4.79036 3.34628 -0.82019 +H 6.89075 2.34497 0.97128 +H 6.96732 3.70658 0.08228 + +15 +-1546.79 +C 2.14827 -0.66082 1.33312 +C 2.62729 -0.17910 -0.02920 +C 3.00430 1.29356 -0.01706 +N 1.94929 2.18503 -0.06357 +C 4.30674 1.63646 0.00000 +C 4.77607 2.96181 0.00000 +N 5.16029 4.04680 0.00000 +H 1.90021 -1.72694 1.29025 +H 1.25182 -0.12161 1.65858 +H 2.92319 -0.52536 2.09611 +H 1.84254 -0.34845 -0.77606 +H 3.47958 -0.79479 -0.34129 +H 1.07358 1.84262 0.32548 +H 2.16032 3.14349 0.21441 +H 5.07007 0.86633 0.02006 + +17 +-1786.2 +C 0.91748 -0.05199 -0.01493 +C 2.41677 0.01246 0.00818 +C 3.06969 1.18787 0.01488 +C 4.56797 1.30183 0.04758 +C 5.33848 -0.02688 -0.05695 +C 4.49397 -1.26461 0.00315 +C 3.15439 -1.23266 0.03504 +H 0.54664 -1.08068 -0.06775 +H 0.52381 0.48184 -0.88726 +H 0.50137 0.40239 0.89013 +H 2.51053 2.11941 0.00587 +H 4.88833 1.96292 -0.76747 +H 4.85137 1.80736 0.97947 +H 6.08432 -0.06775 0.74625 +H 5.90224 -0.04014 -0.99839 +H 5.00855 -2.22093 0.01406 +H 2.59549 -2.16430 0.07467 + +21 +-1934.81 +C 1.03830 -0.16146 0.36043 +C 2.55982 -0.15585 0.28270 +C 3.18660 1.24507 0.45220 +N 2.86715 1.80807 1.77955 +C 4.73503 1.18414 0.24158 +C 5.33410 2.58576 0.08535 +N 5.40340 0.50008 1.36511 +H 0.65461 -1.15717 0.11357 +H 0.60376 0.55331 -0.34570 +H 0.68547 0.08519 1.36683 +H 2.84967 -0.55567 -0.69664 +H 2.95321 -0.85042 1.03399 +H 2.76136 1.91113 -0.30868 +H 3.12097 1.10813 2.47827 +H 1.85766 1.92197 1.86214 +H 4.94613 0.62043 -0.67512 +H 5.19604 3.19457 0.98534 +H 4.86716 3.11250 -0.75350 +H 6.40921 2.52924 -0.11838 +H 5.23251 1.06088 2.20099 +H 6.41227 0.53208 1.22024 + +17 +-1665.58 +C 2.88041 -0.72927 -1.37291 +C 2.47813 -0.00603 -0.09057 +C 3.02739 1.43282 0.00000 +N 2.43328 2.04777 1.21271 +C 2.76349 3.46209 1.34401 +C 4.47139 1.43282 0.00000 +N 5.62240 1.43282 0.00000 +H 2.39619 -1.71077 -1.41646 +H 3.96056 -0.89194 -1.42079 +H 2.57489 -0.16099 -2.25657 +H 2.81447 -0.60270 0.76844 +H 1.38092 0.01926 -0.04825 +H 2.65966 1.98403 -0.87488 +H 2.76078 1.54785 2.03955 +H 2.47191 4.02626 0.45127 +H 3.82926 3.61783 1.53535 +H 2.21250 3.88242 2.19158 + +19 +-1797.33 +C 0.83243 0.11079 0.02550 +C 2.33413 -0.12615 0.03803 +C 3.10680 1.19219 0.01893 +N 4.54707 0.94998 0.00683 +C 5.18315 0.73744 1.30166 +C 5.25520 0.68185 -1.13646 +N 4.85501 0.66831 -2.35621 +H 0.29757 -0.84356 0.05108 +H 0.52840 0.64650 -0.87929 +H 0.52058 0.69867 0.89451 +H 2.60911 -0.74005 -0.82777 +H 2.60057 -0.70336 0.93168 +H 2.83554 1.79486 0.89468 +H 2.81505 1.79447 -0.84936 +H 4.54303 1.05172 2.13244 +H 6.11337 1.31130 1.36658 +H 5.41710 -0.32365 1.43770 +H 6.31702 0.44904 -0.93828 +H 3.86310 0.89675 -2.40474 + +19 +-1809.31 +C 1.78624 -1.23094 1.03253 +C 1.85458 -0.18942 -0.07556 +C 3.08456 0.71144 0.03377 +N 4.30287 -0.04254 -0.19872 +C 5.56214 0.49681 -0.15813 +C 6.65481 -0.24475 -0.89226 +N 5.88591 1.58173 0.45824 +H 0.85353 -1.79869 0.95793 +H 1.81663 -0.75754 2.01874 +H 2.61690 -1.93976 0.96447 +H 0.95563 0.43633 -0.02368 +H 1.83854 -0.69452 -1.04884 +H 3.10518 1.18057 1.02350 +H 3.00958 1.50826 -0.71489 +H 4.19290 -0.81853 -0.84559 +H 6.74140 -1.25774 -0.48880 +H 7.61456 0.26789 -0.78345 +H 6.40025 -0.30429 -1.95461 +H 5.07158 1.96537 0.93605 + +17 +-1665.73 +C 0.98166 -0.86502 0.14347 +C 2.47222 -0.57259 0.22282 +C 2.76001 0.91622 0.02192 +N 4.20138 1.15300 0.12437 +C 4.54671 2.57470 -0.05214 +C 4.39110 3.07519 -1.43429 +N 4.26717 3.45522 -2.52480 +H 0.79744 -1.93501 0.28206 +H 0.57570 -0.57382 -0.83059 +H 0.43373 -0.32265 0.92064 +H 2.99226 -1.16332 -0.54117 +H 2.84909 -0.90098 1.19911 +H 2.23209 1.49401 0.78983 +H 2.38151 1.22778 -0.95845 +H 4.69135 0.59911 -0.57957 +H 5.59563 2.69573 0.24218 +H 3.96420 3.19182 0.64199 + +17 +-1663.27 +C 1.03264 0.20419 -1.35146 +C 2.48175 0.42440 -1.06228 +C 2.96452 1.51886 -0.46215 +N 4.27672 1.77348 -0.17176 +C 4.82614 2.86284 0.43130 +N 6.08660 2.98696 0.65230 +C 6.44860 4.23655 1.31504 +H 0.88049 0.09296 -2.42921 +H 0.40972 1.03360 -1.00197 +H 0.68964 -0.71069 -0.85885 +H 3.15885 -0.36881 -1.36904 +H 2.29129 2.31688 -0.15370 +H 4.94688 1.05903 -0.43554 +H 4.08424 3.63418 0.70865 +H 7.34551 4.07286 1.92047 +H 5.66658 4.60925 1.98632 +H 6.67829 5.00554 0.57103 + +19 +-1762.62 +C 1.37201 -0.77721 0.78593 +C 2.40593 -0.22007 -0.20043 +C 3.32665 -1.34409 -0.68826 +N 1.71323 0.50430 -1.29586 +C 2.66707 1.35495 -2.02650 +N 0.90093 -0.25885 -2.08076 +C -0.17925 0.35659 -2.43249 +H 0.71552 0.01810 1.15635 +H 1.87112 -1.22281 1.65374 +H 0.74603 -1.55172 0.32889 +H 3.01272 0.49822 0.36635 +H 2.77608 -2.10185 -1.25639 +H 3.79903 -1.84752 0.16296 +H 4.13148 -0.95993 -1.32269 +H 3.23322 1.99638 -1.34262 +H 2.12967 2.02337 -2.70880 +H 3.36774 0.76401 -2.62539 +H -0.91477 -0.15826 -3.07002 +H -0.42261 1.38980 -2.12614 + +21 +-1927.34 +C 0.88623 0.35570 1.44715 +C 2.30462 0.10593 0.94863 +C 2.95055 1.33061 0.26902 +N 3.04715 2.46867 1.19634 +C 4.36716 1.00195 -0.27782 +N 4.34211 -0.04106 -1.31221 +C 5.68780 -0.32445 -1.79412 +H 0.44865 -0.57882 1.81307 +H 0.24831 0.73636 0.64344 +H 0.86979 1.07152 2.27424 +H 2.26361 -0.72721 0.23680 +H 2.92442 -0.23068 1.78924 +H 2.32007 1.64402 -0.57263 +H 3.52779 2.17142 2.04545 +H 2.11285 2.75151 1.48817 +H 5.00730 0.67997 0.55390 +H 4.80602 1.91635 -0.69844 +H 3.76993 0.28178 -2.09256 +H 6.32875 -0.69117 -0.98590 +H 6.14872 0.56089 -2.24402 +H 5.64332 -1.10610 -2.55881 + +19 +-1799.4 +C 0.76391 0.28490 -0.77004 +C 1.52574 0.53151 0.52069 +C 2.64451 1.54503 0.29431 +N 2.38219 2.88780 0.44456 +C 1.20279 3.45479 1.04932 +N 3.77753 1.03883 -0.05369 +C 4.90077 1.91590 -0.33250 +H -0.02771 -0.45367 -0.60985 +H 1.43005 -0.09223 -1.55314 +H 0.30407 1.20615 -1.14124 +H 1.96623 -0.40938 0.87072 +H 0.84571 0.87547 1.30468 +H 3.18771 3.50087 0.43349 +H 1.11601 3.14772 2.09592 +H 0.29997 3.15836 0.50792 +H 1.26321 4.54747 1.02214 +H 5.74035 1.31587 -0.69703 +H 5.23525 2.43356 0.57220 +H 4.66212 2.64671 -1.11263 + +19 +-1798.5 +C 2.29564 -1.01478 1.32092 +C 2.46200 -0.27727 -0.00059 +C 3.04581 1.12339 0.17336 +N 4.41290 1.01646 0.68987 +C 4.97768 2.15776 0.85244 +N 6.24133 2.28731 1.33310 +C 6.72233 3.49252 1.95628 +H 1.82723 -1.98905 1.15147 +H 1.66181 -0.44805 2.00920 +H 3.26169 -1.18724 1.80448 +H 1.48075 -0.19445 -0.48402 +H 3.10173 -0.86972 -0.66599 +H 2.41712 1.70482 0.85877 +H 3.05001 1.62638 -0.80131 +H 4.48688 3.12121 0.62123 +H 6.61999 1.41391 1.68716 +H 6.58422 4.35457 1.29698 +H 7.78988 3.39824 2.17465 +H 6.19273 3.67669 2.89602 + +17 +-1785.51 +C 0.94012 -0.00174 0.05756 +C 2.46987 -0.00012 0.09672 +C 2.97786 0.00300 1.54013 +C 3.03517 1.16734 -0.68381 +C 3.78069 0.71881 -1.70715 +C 3.78106 -0.72197 -1.70314 +C 3.03782 -1.16778 -0.68023 +H 0.55768 -0.00188 -0.97063 +H 0.53094 0.88315 0.55974 +H 0.53313 -0.88767 0.55927 +H 4.07390 0.00258 1.58762 +H 2.62543 -0.88097 2.08484 +H 2.62636 0.88988 2.08101 +H 2.86066 2.20667 -0.44712 +H 4.30507 1.32443 -2.42969 +H 4.30734 -1.33012 -2.42443 +H 2.86530 -2.20719 -0.43971 + +19 +-1763.12 +C 1.19195 -0.53358 0.75056 +C 2.69551 -0.67302 0.56574 +C 3.31324 0.62784 0.04005 +N 4.77086 0.48689 -0.17932 +C 5.23417 1.66405 -0.93702 +N 5.48489 0.23257 0.95553 +C 6.48970 -0.55222 0.74697 +H 0.76631 -1.47158 1.12167 +H 0.70001 -0.28928 -0.19663 +H 0.95745 0.25489 1.47306 +H 2.89578 -1.49218 -0.13610 +H 3.14312 -0.95151 1.52719 +H 3.11360 1.44780 0.74155 +H 2.81949 0.87563 -0.90786 +H 4.70255 1.75136 -1.89031 +H 6.29831 1.56704 -1.17738 +H 5.09725 2.58849 -0.36532 +H 7.14417 -0.83029 1.58789 +H 6.74160 -0.97496 -0.24095 + +14 +-1426.08 +C 0.98282 -0.12121 -0.08078 +C 2.48200 0.00000 0.00000 +C 3.18500 -1.21763 0.00000 +N 3.76051 -2.21444 0.00000 +C 3.15304 1.17963 0.03117 +N 2.53574 2.40326 0.03470 +N 4.51983 1.27958 0.06860 +H 0.46377 0.83527 -0.18729 +H 0.59314 -0.60999 0.82010 +H 0.69811 -0.72980 -0.94817 +H 1.59787 2.39626 0.42435 +H 3.11308 3.08300 0.52334 +H 5.02147 0.43101 -0.18781 +H 4.84037 2.06615 -0.49099 + +14 +-1420.72 +C 0.96770 -0.07438 -0.03365 +C 2.48782 0.01311 0.04632 +C 3.11800 -0.76987 -1.02397 +N 3.60780 -1.37797 -1.88442 +C 2.92101 1.47479 -0.03443 +N 2.82813 2.18298 -1.19727 +N 3.36091 2.11381 1.00425 +H 0.50105 0.52150 0.75848 +H 0.62826 -1.11045 0.07558 +H 0.58970 0.29859 -0.99285 +H 2.80896 -0.39035 1.01413 +H 2.97079 1.69368 -2.07523 +H 3.32833 3.06669 -1.14833 +H 3.38016 1.52048 1.83998 + +15 +-1484.14 +C 1.86408 -0.07973 1.59696 +C 2.76388 -0.20170 0.61695 +C 3.20782 0.98642 -0.14164 +N 4.07942 0.88593 -1.09315 +N 4.34499 2.08295 -1.65426 +C 4.64699 1.83064 -3.06450 +C 5.74702 2.05074 -2.07487 +H 1.53876 -0.95348 2.15314 +H 1.43042 0.87676 1.87254 +H 3.19900 -1.15454 0.33864 +H 2.75504 1.95273 0.15121 +H 4.39983 2.63626 -3.74297 +H 4.48639 0.83248 -3.45342 +H 6.35441 1.20633 -1.77269 +H 6.25284 3.00706 -2.07584 + +15 +-1503.72 +C 2.36450 -1.06971 0.62964 +C 2.18440 0.13728 0.08083 +C 3.24184 1.20268 0.11339 +N 2.96748 2.34409 -0.45753 +N 4.45875 0.94110 0.73968 +C 5.66673 1.52557 0.13604 +C 5.12617 2.06430 1.41705 +H 1.57942 -1.81784 0.58700 +H 3.28724 -1.34507 1.13039 +H 1.24978 0.37838 -0.41248 +H 2.02740 2.33814 -0.85850 +H 5.50837 2.08025 -0.77866 +H 6.51383 0.85681 0.16637 +H 5.59531 1.77342 2.34502 +H 4.58701 3.00137 1.40949 + +13 +-1321.23 +C 1.68153 1.54965 -1.45250 +C 2.56423 1.28748 -0.68031 +C 3.61484 0.97285 0.24707 +N 4.78343 1.10452 -0.27401 +N 5.75629 0.80475 0.61190 +C 6.86377 0.23128 -0.15606 +C 6.90042 1.65943 0.28695 +H 0.90665 1.78416 -2.14439 +H 3.37396 0.65979 1.27621 +H 6.70401 0.01459 -1.20558 +H 7.47578 -0.48524 0.37552 +H 7.53751 1.92009 1.12164 +H 6.76624 2.43894 -0.45357 + +17 +-1629.46 +C 1.15349 0.32703 -0.66753 +C 2.49175 -0.11898 -0.13462 +C 2.72647 -1.60842 -0.01993 +N 3.35418 0.79922 0.19086 +N 4.52666 0.33132 0.65936 +C 5.55776 1.28404 0.24583 +C 5.01014 1.30615 1.63810 +H 1.09495 1.41797 -0.70579 +H 0.36151 -0.05118 -0.01576 +H 1.01438 -0.07438 -1.67479 +H 1.84483 -2.15823 -0.36090 +H 2.91974 -1.87464 1.02298 +H 3.57840 -1.89928 -0.64080 +H 5.27978 2.07731 -0.43718 +H 6.54198 0.86303 0.08940 +H 5.61965 0.90034 2.43443 +H 4.35005 2.11484 1.92659 + +15 +-1513.99 +C 1.29445 0.29585 0.10692 +C 2.77667 0.01386 -0.15290 +C 2.91484 -0.77728 -1.40128 +N 3.02266 -1.42668 -2.35795 +N 3.48988 1.30592 -0.24778 +C 3.98403 1.81217 1.03082 +C 4.92441 1.21081 0.01933 +H 1.15306 0.84348 1.04532 +H 0.72776 -0.63969 0.18110 +H 0.84649 0.88603 -0.70171 +H 3.15382 -0.59896 0.67775 +H 3.77240 1.25701 1.93648 +H 3.98195 2.89027 1.14245 +H 5.55375 1.88198 -0.55372 +H 5.35981 0.24067 0.22723 + +19 +-1777.9 +C 2.15035 -0.22045 0.46278 +C 2.82054 -0.50785 -0.88647 +C 2.01276 -1.55829 -1.69273 +N 1.96078 -2.87287 -1.04384 +N 2.88590 0.75653 -1.64934 +C 4.08620 1.54567 -1.37183 +C 3.93570 0.78563 -2.66390 +H 2.70644 0.53517 1.02830 +H 2.10872 -1.12235 1.08208 +H 1.12493 0.14379 0.33080 +H 3.82221 -0.91638 -0.68980 +H 2.46046 -1.69063 -2.68491 +H 0.98615 -1.20467 -1.84677 +H 2.90340 -3.25121 -0.96696 +H 1.44249 -3.51535 -1.64173 +H 4.79461 1.18157 -0.63906 +H 3.95636 2.61976 -1.39493 +H 3.70510 1.34992 -3.55993 +H 4.54004 -0.09926 -2.81791 + +17 +-1625.29 +C 1.23416 -0.13162 0.89141 +C 2.72183 -0.06501 0.60589 +C 3.05328 1.22637 -0.08892 +N 3.50446 1.22267 -1.30130 +N 3.73604 2.47307 -1.74734 +C 3.48410 2.45972 -3.18950 +C 4.88049 2.39282 -2.65711 +H 0.98444 -1.06540 1.40431 +H 0.65394 -0.08216 -0.03623 +H 0.91721 0.70341 1.52558 +H 3.02807 -0.91218 -0.01591 +H 3.28556 -0.09926 1.54326 +H 2.88735 2.15829 0.48430 +H 3.14038 3.39581 -3.60911 +H 3.04936 1.56908 -3.62697 +H 5.41997 1.45582 -2.72230 +H 5.49241 3.28334 -2.71219 + +19 +-1924.91 +C 0.96642 0.00225 -0.05305 +C 2.50783 -0.00056 -0.00226 +C 2.95706 -0.00139 1.46096 +C 3.06427 -1.22293 -0.76830 +C 3.33234 -0.67022 -2.13240 +C 3.33421 0.66661 -2.13238 +C 3.06869 1.21999 -0.76825 +H 0.59266 0.00382 -1.08293 +H 0.55946 0.88725 0.44885 +H 0.55633 -0.88216 0.44733 +H 4.04972 -0.00416 1.54117 +H 2.58331 -0.88666 1.98702 +H 2.58789 0.88603 1.98665 +H 2.34472 -2.04702 -0.80851 +H 3.99918 -1.59852 -0.33742 +H 3.53368 -1.28675 -2.99732 +H 3.53827 1.28230 -2.99724 +H 4.00500 1.59213 -0.33730 +H 2.35217 2.04673 -0.80829 + +17 +-1646.07 +C 2.04876 -0.87730 -0.57532 +C 2.20271 0.41408 0.20798 +C 3.43921 1.16976 -0.25740 +N 3.34095 1.97921 -1.26855 +N 4.60449 0.89865 0.44777 +C 5.86024 0.89038 -0.31851 +C 5.55465 2.00923 0.61726 +H 1.16473 -1.42523 -0.23629 +H 2.92359 -1.52206 -0.44589 +H 1.93893 -0.67689 -1.64603 +H 2.29416 0.19545 1.27729 +H 1.31834 1.04622 0.07271 +H 2.37817 1.99401 -1.62018 +H 5.75863 1.05126 -1.38332 +H 6.53993 0.11382 -0.00019 +H 6.02022 2.01654 1.59145 +H 5.23635 2.96069 0.21480 + +15 +-1479.3 +C 0.99946 -0.04814 0.10765 +C 2.52000 0.00000 0.00000 +C 3.04077 -0.71902 -1.23067 +N 2.28536 -1.00896 -2.24585 +N 2.95589 -1.61938 -3.24967 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +H 0.65882 0.41248 1.04174 +H 0.63866 -1.08228 0.09065 +H 0.51643 0.48666 -0.71855 +H 2.94167 -0.53353 0.86089 +H 4.12157 -0.96104 -1.22600 +H 3.57960 -0.96105 -3.72520 +H 2.28910 -1.91165 -3.96876 +H 3.74970 3.48980 -0.00142 + +17 +-1656.71 +C 0.99121 -0.07804 0.09556 +C 2.52743 -0.01107 0.06992 +C 2.98447 -0.82978 -1.08975 +N 3.34631 -1.49095 -1.97419 +N 3.03522 1.39186 0.02593 +C 2.54018 2.20051 1.14394 +C 4.50527 1.42411 0.03149 +H 0.58124 0.32418 1.02728 +H 0.64301 -1.11540 0.01958 +H 0.55298 0.47584 -0.74309 +H 2.89574 -0.49480 0.98512 +H 1.45904 2.35515 1.07543 +H 2.98023 3.20456 1.12093 +H 2.77308 1.74832 2.11460 +H 4.92170 0.93446 -0.85475 +H 4.92282 0.94504 0.92458 +H 4.86705 2.45844 -0.00300 + +21 +-1919.15 +C 0.92617 -0.82722 0.22020 +C 2.07140 -0.12630 -0.52848 +C 2.66777 -1.05630 -1.62713 +N 3.26708 -2.28323 -1.08998 +N 1.72870 1.20753 -1.08219 +C 0.65074 1.19436 -2.06923 +C 1.44022 2.18697 -0.03391 +H 0.52774 -0.20415 1.02578 +H 1.27727 -1.75356 0.68869 +H 0.10222 -1.09080 -0.45110 +H 2.88025 0.03558 0.19887 +H 3.44102 -0.51532 -2.18574 +H 1.89051 -1.34980 -2.34131 +H 4.04289 -2.03290 -0.47888 +H 3.67444 -2.81336 -1.85958 +H 0.89931 0.56357 -2.92723 +H 0.49632 2.20123 -2.47567 +H -0.30274 0.85565 -1.64936 +H 2.24662 2.21807 0.70807 +H 0.49766 1.98527 0.48557 +H 1.37707 3.19342 -0.46329 + +17 +-1649.78 +C 2.03305 -1.94428 0.40408 +C 3.13827 -0.99832 -0.02397 +C 2.97613 0.32774 0.66359 +N 2.74451 1.40213 -0.01802 +N 2.63390 2.50224 0.82534 +C 2.42585 3.57990 0.14214 +C 2.26879 4.90112 0.82418 +H 2.14736 -2.91380 -0.08996 +H 1.04866 -1.53990 0.14629 +H 2.05210 -2.10679 1.48686 +H 3.12119 -0.85964 -1.10986 +H 4.11290 -1.40869 0.25878 +H 3.06311 0.33874 1.76488 +H 2.35335 3.57284 -0.95980 +H 2.37141 4.79882 1.90729 +H 1.28242 5.30734 0.58500 +H 3.03064 5.58765 0.44577 + +19 +-1767.82 +C 1.46142 -0.16473 1.31315 +C 2.90310 -0.22896 0.84530 +C 3.10881 0.70890 -0.31105 +N 3.87343 1.74600 -0.18919 +N 3.93754 2.48888 -1.32666 +C 2.94448 3.57181 -1.41577 +C 5.26701 3.06083 -1.58183 +H 1.30058 -0.85066 2.15022 +H 0.77369 -0.43965 0.50677 +H 1.20085 0.84678 1.64135 +H 3.14334 -1.24169 0.50716 +H 3.58006 0.03485 1.66420 +H 2.57400 0.47102 -1.24897 +H 1.93125 3.16769 -1.30969 +H 2.98784 4.06563 -2.39291 +H 3.09492 4.32170 -0.63108 +H 6.02058 2.26549 -1.59708 +H 5.55159 3.78460 -0.80929 +H 5.30398 3.55311 -2.56049 + +19 +-1798.04 +C 1.86544 -0.65205 0.91248 +C 2.29127 0.16396 -0.29481 +C 3.29777 1.23193 0.12279 +N 2.84197 2.38883 0.49772 +N 4.65620 0.96067 0.13980 +C 5.23479 -0.16677 -0.57477 +C 5.58666 2.04008 0.46230 +H 1.14407 -1.42045 0.61903 +H 1.39688 -0.01519 1.67065 +H 2.72359 -1.14616 1.37978 +H 1.41496 0.65039 -0.73807 +H 2.71193 -0.48565 -1.06611 +H 1.81950 2.40791 0.44483 +H 4.77158 -1.10843 -0.26427 +H 6.30818 -0.26657 -0.37843 +H 5.10164 -0.04160 -1.65469 +H 5.25922 2.59507 1.34830 +H 5.67227 2.73360 -0.38031 +H 6.58536 1.65132 0.69104 + +17 +-1668.82 +C 0.58789 0.35634 1.10941 +C 1.40291 0.65473 -0.13587 +C 2.83403 1.00041 0.23481 +N 3.16124 2.23628 0.46644 +N 3.80397 0.04435 0.35911 +C 3.77158 -1.31595 0.23021 +C 4.80850 -2.14694 0.36950 +H -0.44264 0.10778 0.83934 +H 0.56681 1.22170 1.77991 +H 1.00930 -0.48565 1.66733 +H 0.95873 1.50075 -0.67274 +H 1.38595 -0.19855 -0.82028 +H 2.34636 2.84856 0.35275 +H 4.70572 0.44022 0.60633 +H 2.79355 -1.72706 -0.00416 +H 5.80366 -1.78588 0.60380 +H 4.67848 -3.21743 0.24750 + +15 +-1481.01 +C 2.07455 -0.49860 1.31242 +C 2.33157 0.01761 -0.09263 +C 2.87476 1.41875 -0.05391 +N 2.23633 2.54856 -0.03570 +N 0.88410 2.46487 -0.06268 +C 4.30186 1.62523 0.01050 +C 5.48979 1.79278 0.06552 +H 1.68950 -1.52225 1.27700 +H 1.34231 0.12406 1.83644 +H 2.99442 -0.49979 1.90658 +H 1.40887 -0.01227 -0.68057 +H 3.05616 -0.63303 -0.59559 +H 0.50508 3.37334 -0.34582 +H 0.52267 2.33535 0.88653 +H 6.54190 1.95337 0.11345 + +19 +-1779.47 +C 0.87461 -0.88328 0.99283 +C 2.22000 -0.59161 0.34614 +C 2.50793 0.90867 0.31612 +N 3.80852 1.16218 -0.31000 +N 4.16740 2.46484 -0.38896 +C 5.34473 2.64632 -0.89371 +C 5.89562 4.02782 -1.06142 +H 0.68103 -1.96050 0.99608 +H 0.06181 -0.39367 0.44650 +H 0.85298 -0.53112 2.02946 +H 2.21979 -0.99570 -0.67310 +H 3.00613 -1.11454 0.90267 +H 2.50980 1.30653 1.33836 +H 1.72087 1.42803 -0.24492 +H 3.83105 0.70680 -1.22540 +H 5.99157 1.81071 -1.21743 +H 5.18545 4.77935 -0.70867 +H 6.11287 4.19529 -2.11970 +H 6.82783 4.10813 -0.49596 + +19 +-1924.95 +C 0.95474 0.01812 0.00975 +C 2.48735 0.00553 -0.02763 +C 2.98216 0.15503 -1.46768 +C 3.05851 -1.27044 0.62957 +C 3.36611 -0.89884 2.08196 +C 3.51820 0.58377 2.01552 +C 3.04256 1.08112 0.86905 +H 0.57194 -0.09879 1.03034 +H 0.54245 -0.79909 -0.59261 +H 0.55636 0.95934 -0.38622 +H 4.07670 0.18826 -1.51731 +H 2.60563 1.07859 -1.92221 +H 2.64582 -0.68471 -2.08604 +H 3.99177 -1.57784 0.13764 +H 2.37459 -2.12452 0.56980 +H 4.28074 -1.38817 2.42829 +H 2.54246 -1.16747 2.75111 +H 3.93059 1.17843 2.81884 +H 3.01777 2.13582 0.62519 + +20 +-1909.85 +C 2.86930 -0.93970 -0.29539 +C 2.33623 0.42662 0.11337 +N 3.43529 1.39123 0.10055 +C 3.41815 2.30592 -1.03503 +C 3.08436 2.79623 0.36269 +C 1.66991 3.22284 0.65362 +C 4.12887 3.59624 1.10063 +H 2.06590 -1.68194 -0.26068 +H 3.66390 -1.27326 0.37939 +H 3.26772 -0.92047 -1.31464 +H 1.92931 0.35292 1.12951 +H 1.50639 0.68923 -0.55464 +H 2.62658 2.21573 -1.76926 +H 4.38773 2.55083 -1.45362 +H 0.94190 2.80705 -0.05100 +H 1.58286 4.31354 0.59035 +H 1.38084 2.92043 1.66622 +H 5.14574 3.24909 0.88472 +H 3.97141 3.52135 2.18186 +H 4.06966 4.65217 0.81657 + +18 +-1762.39 +C 2.70545 -1.05285 -0.39314 +C 2.24148 0.34214 -0.00140 +N 3.39238 1.24813 0.01388 +C 3.45321 2.15290 -1.12806 +C 3.01188 2.64320 0.23075 +C 3.93537 3.45297 1.02602 +C 4.10319 4.77878 0.92658 +H 1.86017 -1.74875 -0.38005 +H 3.46002 -1.42997 0.30591 +H 3.13525 -1.06165 -1.40063 +H 1.80669 0.29705 1.00428 +H 1.44269 0.66129 -0.68278 +H 2.70957 2.06555 -1.91064 +H 4.44852 2.40421 -1.47597 +H 1.95911 2.86311 0.37640 +H 4.52988 2.91841 1.76419 +H 3.53964 5.36837 0.21066 +H 4.81429 5.29528 1.56206 + +16 +-1607.48 +C 3.05915 -1.09951 -0.57907 +C 2.49116 0.16200 0.05495 +N 3.51560 1.20785 0.07445 +C 3.43862 2.13630 -1.04614 +C 2.96607 2.53958 0.33264 +C 3.76224 3.46152 1.08719 +C 4.42812 4.23411 1.72183 +H 2.31091 -1.89859 -0.56285 +H 3.94093 -1.45465 -0.03484 +H 3.34526 -0.92637 -1.62195 +H 2.19689 -0.06360 1.08675 +H 1.57839 0.45416 -0.48080 +H 2.69732 1.96732 -1.81685 +H 4.38817 2.51614 -1.40423 +H 1.89365 2.61727 0.48336 +H 5.02567 4.91112 2.28632 + +19 +-1779.55 +C 2.68302 -0.99915 -0.53381 +C 2.23965 0.34935 0.01411 +N 3.35889 1.29474 -0.05722 +C 3.19958 2.33438 -1.07274 +C 2.97868 2.63859 0.39019 +C 3.97230 3.44259 1.16831 +N 3.54849 4.83858 1.16884 +H 1.86332 -1.72070 -0.46314 +H 3.52965 -1.39779 0.03579 +H 2.97935 -0.92415 -1.58440 +H 1.94314 0.21996 1.06196 +H 1.34989 0.68525 -0.53336 +H 2.33903 2.30149 -1.72833 +H 4.11507 2.67085 -1.54229 +H 1.96375 2.78007 0.74735 +H 4.98017 3.36357 0.74802 +H 4.00869 3.07618 2.19966 +H 3.61469 5.20581 0.22017 +H 4.21068 5.37923 1.72561 + +15 +-1515.86 +C 3.08639 -1.09669 -0.55413 +C 2.49594 0.16323 0.06208 +N 3.50439 1.22592 0.07349 +C 3.41926 2.13757 -1.05982 +C 2.93126 2.55916 0.31029 +C 3.68577 3.54797 1.03167 +N 4.27117 4.37143 1.60440 +H 2.35066 -1.90710 -0.53156 +H 3.97112 -1.43139 -0.00184 +H 3.37451 -0.93161 -1.59776 +H 2.20056 -0.05398 1.09531 +H 1.58147 0.43532 -0.48116 +H 2.68647 1.94485 -1.83401 +H 4.36677 2.52212 -1.42099 +H 1.85763 2.61659 0.45550 + +20 +-1909.91 +C 2.30422 -0.44774 -1.39308 +C 2.39713 0.15568 0.00236 +N 3.28966 1.31794 0.00230 +C 2.59584 2.52927 -0.51329 +C 3.26557 3.32003 0.62524 +C 3.31677 1.95496 1.35194 +C 4.59275 1.64279 2.10896 +H 1.68171 -1.34820 -1.37176 +H 3.29339 -0.73277 -1.76739 +H 1.85589 0.25292 -2.10522 +H 2.80876 -0.60669 0.67485 +H 1.38960 0.39192 0.36779 +H 1.50002 2.51999 -0.45285 +H 2.89082 2.82912 -1.52309 +H 4.24240 3.74125 0.35935 +H 2.65448 4.09415 1.09579 +H 2.42311 1.77743 1.96794 +H 5.48609 1.81503 1.49871 +H 4.60345 0.59865 2.43876 +H 4.67039 2.27330 3.00072 + +20 +-1909.19 +C 2.95494 -0.96675 -0.70445 +C 2.43484 0.28779 -0.01688 +N 3.47404 1.31610 -0.00163 +C 3.48280 2.29007 -1.09304 +C 2.56997 2.26198 -2.26837 +C 2.95953 2.65343 0.28162 +C 3.74838 3.55281 1.16871 +H 2.19526 -1.75425 -0.67272 +H 3.85230 -1.34758 -0.20589 +H 3.19979 -0.77696 -1.75378 +H 2.18742 0.03431 1.02163 +H 1.49482 0.59995 -0.48639 +H 4.47447 2.62758 -1.37657 +H 1.51344 2.19552 -1.99180 +H 2.81389 1.42113 -2.92477 +H 2.69194 3.18207 -2.84899 +H 1.89206 2.77702 0.42289 +H 4.82891 3.41957 1.04339 +H 3.50190 3.35955 2.21802 +H 3.50882 4.59878 0.95111 + +16 +-1677.17 +C 2.32736 -0.50594 -1.40441 +C 2.49897 0.04663 -0.00069 +N 3.01788 1.40238 -0.00497 +C 2.25533 2.54076 -0.02521 +C 3.10930 3.62234 -0.00974 +C 4.43085 3.11665 0.02581 +C 4.34511 1.74146 0.03113 +H 1.93548 -1.52690 -1.36557 +H 3.28214 -0.52632 -1.94034 +H 1.63056 0.10578 -1.98723 +H 3.19291 -0.57401 0.57682 +H 1.54040 0.05822 0.52985 +H 1.17477 2.49384 -0.05143 +H 2.81147 4.66269 -0.02159 +H 5.34630 3.69282 0.04656 +H 5.11845 0.98517 0.05490 + +14 +-1534.34 +C 2.67617 -1.18129 0.29577 +C 2.23707 0.07602 0.14758 +N 3.01129 1.23701 0.08593 +C 2.50870 2.51720 -0.06850 +C 3.54753 3.42071 -0.08867 +C 4.73977 2.68366 0.05779 +C 4.38718 1.35591 0.16225 +H 1.97126 -2.00667 0.32976 +H 3.72810 -1.43023 0.38662 +H 1.16738 0.24822 0.06294 +H 1.44209 2.67697 -0.15175 +H 3.45152 4.49329 -0.19733 +H 5.74928 3.07295 0.08491 +H 5.01031 0.48186 0.28553 + +20 +-1928.68 +C 2.24597 -0.24992 -1.53185 +C 2.39368 0.15961 -0.07149 +N 3.08123 1.44244 0.07779 +C 2.31680 2.58328 -0.42862 +C 3.02649 3.77890 0.19122 +C 3.70105 3.23822 1.44595 +C 3.34002 1.76169 1.48425 +H 1.81798 -1.25600 -1.59663 +H 3.21719 -0.26582 -2.03848 +H 1.58186 0.42745 -2.07798 +H 2.97992 -0.61964 0.43170 +H 1.40609 0.17624 0.40578 +H 1.27382 2.55487 -0.08896 +H 2.32777 2.64409 -1.52125 +H 3.78392 4.17967 -0.49352 +H 2.32394 4.58635 0.42313 +H 4.78588 3.37203 1.37119 +H 3.35937 3.75826 2.34617 +H 4.15433 1.15954 1.90081 +H 2.44506 1.61462 2.10378 + +17 +-1787.78 +C 0.90070 0.02797 0.08620 +C 2.42270 0.00100 0.10716 +C 3.02723 1.14692 -0.66234 +C 3.79568 0.67513 -1.65690 +C 3.76823 -0.77048 -1.63993 +C 4.51132 -1.60886 -2.61412 +C 2.98257 -1.18560 -0.63442 +H 0.52165 0.92753 0.58373 +H 0.49034 -0.84304 0.60924 +H 0.50388 0.01997 -0.93611 +H 2.78820 0.00645 1.14012 +H 2.86809 2.18993 -0.43345 +H 4.35301 1.26975 -2.36457 +H 5.00492 -0.99859 -3.37734 +H 3.83219 -2.29579 -3.12814 +H 5.28276 -2.19510 -2.10527 +H 2.78003 -2.21504 -0.37776 + +18 +-1785.38 +C 3.10953 -1.05620 -0.79635 +C 2.61644 0.11506 0.04512 +N 3.40178 1.32391 -0.18405 +C 3.28074 1.87519 -1.54513 +C 3.33784 3.35064 -1.34894 +C 3.21366 3.65140 -0.05456 +C 3.05996 2.40935 0.75223 +H 2.54847 -1.96154 -0.54207 +H 4.17046 -1.25607 -0.61111 +H 2.97534 -0.87235 -1.86718 +H 2.70407 -0.17506 1.09935 +H 1.55169 0.28857 -0.15357 +H 2.33247 1.61434 -2.02995 +H 4.11218 1.52900 -2.16656 +H 3.43947 4.06424 -2.15226 +H 3.19828 4.64814 0.35964 +H 3.74970 2.40134 1.60160 +H 2.03014 2.34513 1.12346 + +20 +-1908.86 +C 2.22335 -0.49779 -1.35180 +C 2.36318 0.13641 0.02666 +N 3.30070 1.26084 -0.01545 +C 2.65619 2.48365 -0.55627 +C 3.32900 3.28125 0.58613 +C 4.66639 3.93040 0.26359 +C 3.38267 1.91658 1.31347 +H 1.56564 -1.37113 -1.29753 +H 3.19391 -0.83169 -1.73307 +H 1.79219 0.20267 -2.07401 +H 2.75471 -0.62511 0.71239 +H 1.37154 0.42256 0.40131 +H 1.56005 2.50891 -0.51353 +H 2.96927 2.75118 -1.57058 +H 2.66087 4.00685 1.06599 +H 5.35780 3.23158 -0.21717 +H 5.14101 4.30046 1.17805 +H 4.52425 4.78218 -0.40929 +H 4.30332 1.70771 1.86664 +H 2.52921 1.74876 1.98269 + +15 +-1546.96 +C 2.39536 -0.49588 -1.40713 +C 2.46974 0.08526 -0.00660 +N 2.96342 1.44841 -0.00546 +C 2.21438 2.59027 0.02463 +C 3.11198 3.63224 0.01831 +C 4.37523 3.01457 -0.01339 +N 4.28923 1.68138 -0.02625 +H 2.01376 -1.52088 -1.37360 +H 3.38250 -0.51407 -1.88089 +H 1.73033 0.09648 -2.04457 +H 3.13639 -0.50960 0.62748 +H 1.47842 0.08905 0.45938 +H 1.13453 2.56630 0.04519 +H 2.88746 4.68889 0.03472 +H 5.35304 3.47760 -0.02704 + +13 +-1402.19 +C 2.61862 -1.12898 0.35917 +C 2.17715 0.12222 0.16964 +N 2.98464 1.26327 0.11027 +C 2.49847 2.54924 -0.08758 +C 3.56535 3.41164 -0.08963 +C 4.67500 2.58437 0.11237 +N 4.34341 1.29995 0.23335 +H 1.93009 -1.96587 0.39369 +H 3.67717 -1.34014 0.48344 +H 1.11479 0.30601 0.04825 +H 1.43879 2.72155 -0.20736 +H 3.54235 4.48358 -0.21870 +H 5.71953 2.86135 0.17754 + +17 +-1654.61 +C 2.52955 -0.76404 1.01091 +C 2.50162 0.25261 -0.12310 +N 2.73058 1.62470 0.33160 +C 4.01902 1.84291 0.99216 +C 4.14475 3.35162 0.90812 +C 3.19944 3.61328 -0.21463 +N 2.43186 2.62652 -0.53829 +H 2.25718 -1.75463 0.63171 +H 1.81505 -0.49801 1.79756 +H 3.52476 -0.84453 1.45981 +H 1.51334 0.19821 -0.59582 +H 3.23528 -0.02378 -0.88945 +H 4.83970 1.37058 0.43868 +H 4.03354 1.49401 2.02889 +H 5.15291 3.68521 0.65334 +H 3.78629 3.86720 1.80343 +H 3.16350 4.59719 -0.70242 + +15 +-1555.63 +C 2.34298 -0.50531 -1.40302 +C 2.50440 0.05382 -0.00064 +N 2.99787 1.41431 -0.00633 +C 2.23964 2.55062 -0.02492 +C 3.14990 3.58183 -0.00684 +N 4.43271 3.09841 0.02718 +C 4.30970 1.79011 0.02975 +H 1.96819 -1.53258 -1.36176 +H 3.29841 -0.51114 -1.93824 +H 1.63652 0.09323 -1.98784 +H 3.20769 -0.55497 0.57830 +H 1.54486 0.04898 0.52819 +H 1.15931 2.53732 -0.05068 +H 2.95041 4.64548 -0.01522 +H 5.12722 1.08131 0.05479 + +13 +-1411.44 +C 2.70824 -1.16967 0.30694 +C 2.24536 0.07874 0.15757 +N 2.99912 1.25080 0.09259 +C 2.49494 2.52565 -0.06189 +C 3.57680 3.37164 -0.07471 +N 4.73980 2.67065 0.06627 +C 4.36804 1.41295 0.16360 +H 2.01776 -2.00801 0.34383 +H 3.76381 -1.40395 0.39631 +H 1.17220 0.23228 0.07489 +H 1.43429 2.71342 -0.14707 +H 3.57693 4.44933 -0.17827 +H 5.04217 0.57678 0.28662 + +15 +-1531.07 +C 1.13478 -0.10547 -0.58618 +C 2.36986 0.10905 -0.12249 +N 3.02965 1.29786 0.08919 +C 4.38847 1.38196 0.59999 +C 4.62189 2.89944 0.66463 +N 3.39753 3.56833 0.14341 +C 2.60365 2.57533 -0.12945 +H 0.75652 -1.11672 -0.69585 +H 0.47172 0.70473 -0.86608 +H 2.97976 -0.75403 0.14016 +H 5.10165 0.90475 -0.08123 +H 4.47826 0.92667 1.59158 +H 5.48699 3.18880 0.05867 +H 4.80312 3.22268 1.69570 +H 1.59063 2.70845 -0.53735 + +19 +-1778.75 +C 2.34463 -0.45542 -1.37382 +C 2.42542 0.16173 0.01662 +N 3.31294 1.32680 0.01157 +C 2.61233 2.53645 -0.52012 +C 3.23883 3.34928 0.64115 +N 4.58802 3.80220 0.25673 +C 3.32460 1.97521 1.35405 +H 1.72647 -1.35887 -1.34881 +H 3.33831 -0.73982 -1.73894 +H 1.89880 0.23630 -2.09597 +H 2.83658 -0.59176 0.69880 +H 1.41412 0.39623 0.37247 +H 1.51532 2.50650 -0.47798 +H 2.90494 2.82471 -1.53604 +H 2.61398 4.11341 1.10864 +H 5.08909 3.06758 -0.25134 +H 5.18081 4.02301 1.05475 +H 4.22562 1.78463 1.94569 +H 2.45194 1.76647 1.98776 + +17 +-1672.03 +C 2.11530 -0.64591 1.00064 +C 2.44032 0.23050 -0.19820 +N 2.77727 1.57934 0.21752 +C 3.98053 1.81798 0.99426 +C 4.17772 3.32795 0.78649 +N 3.36717 3.70469 -0.40869 +C 2.62514 2.65702 -0.60443 +H 1.80448 -1.64143 0.66890 +H 1.30337 -0.21314 1.59421 +H 2.98414 -0.76582 1.65551 +H 1.56380 0.25263 -0.85671 +H 3.26596 -0.20596 -0.77212 +H 4.83066 1.26208 0.58312 +H 3.85702 1.56680 2.05172 +H 5.23267 3.57131 0.62576 +H 3.81686 3.89513 1.65236 +H 1.88886 2.56552 -1.41899 + +17 +-1787.35 +C 0.93810 -0.00128 -0.24628 +C 2.45474 0.00078 -0.05251 +C 2.88293 1.26567 0.65485 +C 3.50850 1.27344 1.84466 +C 3.85935 0.02322 2.60045 +C 3.50859 -1.23944 1.86449 +C 2.88358 -1.25222 0.67608 +H 0.61295 -0.89230 -0.79500 +H 0.61388 0.87565 -0.81754 +H 0.40892 0.01101 0.71423 +H 2.93460 -0.00753 -1.03923 +H 2.66834 2.20882 0.15984 +H 3.78575 2.21946 2.30003 +H 4.93614 0.02443 2.80406 +H 3.33874 0.03072 3.56465 +H 3.78647 -2.17814 2.33537 +H 2.66900 -2.20383 0.19636 + +20 +-1913.2 +C 1.02998 1.00238 -0.69262 +C 2.35658 1.07941 0.04603 +N 3.38200 1.64346 -0.82896 +C 4.69149 1.71817 -0.17594 +C 5.69862 0.62928 -0.42937 +C 5.90161 1.99252 -1.03044 +C 6.98232 2.88689 -0.52749 +H 0.25458 0.59606 -0.03455 +H 1.10287 0.35101 -1.57041 +H 0.70145 1.99300 -1.02662 +H 2.64545 0.07380 0.37116 +H 2.23522 1.70252 0.93945 +H 3.08912 2.56832 -1.14378 +H 4.69063 2.16567 0.81685 +H 5.42197 -0.17997 -1.09661 +H 6.32963 0.32221 0.39635 +H 5.76068 2.09498 -2.10063 +H 7.16729 2.74877 0.54291 +H 6.71037 3.93393 -0.69313 +H 7.91568 2.68784 -1.06255 + +20 +-1918.51 +C 3.09558 -1.15840 -0.51260 +C 2.45807 0.08615 0.09662 +N 2.03494 -0.16987 1.46942 +C 3.43010 1.23180 0.13460 +C 3.54643 2.17297 -1.04206 +C 2.92689 2.65451 0.24404 +C 3.64239 3.63384 1.10791 +H 3.41753 -0.96195 -1.54152 +H 2.38704 -1.99351 -0.53519 +H 3.98030 -1.47760 0.05104 +H 1.57487 0.35642 -0.49294 +H 2.83640 -0.46348 2.02464 +H 1.38413 -0.95280 1.48038 +H 4.34788 0.97969 0.65687 +H 2.88981 2.02835 -1.89295 +H 4.53550 2.52990 -1.30721 +H 1.85373 2.81153 0.26498 +H 4.72694 3.48431 1.08995 +H 3.30281 3.53952 2.14384 +H 3.43390 4.65401 0.77180 + +19 +-1783.05 +C 1.01067 0.53968 0.45509 +C 2.50484 0.57459 0.73481 +N 3.17184 1.45742 -0.22126 +C 4.62520 1.50181 -0.01935 +C 5.51593 0.66217 -0.89017 +C 5.49058 2.14967 -1.07571 +N 6.64976 2.95254 -0.68346 +H 0.50649 -0.10343 1.18322 +H 0.80521 0.14376 -0.54482 +H 0.56882 1.53906 0.52668 +H 2.90885 -0.44146 0.65964 +H 2.67154 0.93022 1.75840 +H 2.77372 2.39411 -0.15289 +H 4.94054 1.64252 1.01241 +H 5.05707 0.05510 -1.66246 +H 6.38893 0.20799 -0.43903 +H 4.98960 2.50796 -1.97320 +H 7.11805 2.56084 0.13219 +H 6.35633 3.89209 -0.41771 + +19 +-1788.4 +C 3.10454 -1.13662 -0.51626 +C 2.44299 0.08421 0.11642 +N 2.03014 -0.20907 1.48613 +C 3.38947 1.25015 0.16928 +C 3.53562 2.15551 -1.02952 +C 2.85670 2.66049 0.21148 +N 3.53102 3.66727 1.02891 +H 3.41308 -0.91773 -1.54435 +H 2.41552 -1.98761 -0.54582 +H 4.00068 -1.44238 0.03580 +H 1.55029 0.34398 -0.46504 +H 2.83296 -0.53172 2.02385 +H 1.37109 -0.98626 1.47882 +H 4.29196 1.02543 0.72685 +H 2.91362 1.97904 -1.89987 +H 4.52407 2.52935 -1.26892 +H 1.77769 2.78498 0.15605 +H 4.53011 3.48158 1.09721 +H 3.17794 3.62368 1.98591 + +20 +-1907.16 +C 1.69582 2.53882 1.68022 +C 2.93034 2.48011 0.79311 +N 3.81873 1.41061 1.25032 +C 5.00941 1.36446 0.40274 +C 6.07229 2.35984 0.92868 +C 7.10591 1.23037 0.72789 +C 5.93702 0.23593 0.91312 +H 1.02860 3.33992 1.34554 +H 1.96644 2.73875 2.72300 +H 1.13545 1.59799 1.64520 +H 3.43997 3.44927 0.83304 +H 2.61819 2.30267 -0.24253 +H 3.30041 0.53227 1.26540 +H 4.85067 1.36145 -0.68164 +H 5.96596 2.66522 1.97757 +H 6.22941 3.25192 0.31626 +H 7.54941 1.20916 -0.27416 +H 7.90225 1.17384 1.47363 +H 5.98137 -0.65984 0.28744 +H 5.79580 -0.06970 1.95763 + +20 +-1916.69 +C 2.34385 -0.44575 -1.44746 +C 2.50206 0.03000 -0.00549 +N 3.21211 -0.98320 0.77877 +C 3.27745 1.34498 0.03398 +C 2.54392 2.60769 -0.50160 +C 3.25269 3.40414 0.61153 +C 3.33713 2.08323 1.40220 +H 1.78642 0.28790 -2.03976 +H 1.79731 -1.39364 -1.49232 +H 3.31554 -0.58874 -1.93322 +H 1.50774 0.16619 0.43548 +H 4.11478 -1.18168 0.34687 +H 2.69272 -1.86045 0.74973 +H 4.27877 1.24149 -0.41294 +H 1.45313 2.58110 -0.39396 +H 2.79244 2.90274 -1.52456 +H 4.22897 3.80460 0.31510 +H 2.66564 4.20050 1.07565 +H 4.25315 1.93767 1.98069 +H 2.47263 1.90810 2.05368 + +20 +-1917.88 +C 2.61220 -1.45574 -0.35167 +C 2.01076 -0.09487 -0.01189 +N 1.06797 -0.20023 1.09867 +C 3.06351 0.95408 0.33052 +C 4.06242 0.59370 1.40655 +C 3.56879 1.83159 -0.80019 +C 2.65026 2.41162 0.23495 +H 3.35105 -1.36259 -1.15506 +H 1.83517 -2.15125 -0.68759 +H 3.11337 -1.91129 0.50941 +H 1.44222 0.24289 -0.88752 +H 1.54132 -0.58575 1.91283 +H 0.34042 -0.87055 0.85753 +H 4.72284 1.43567 1.64207 +H 4.69893 -0.23521 1.08240 +H 3.55954 0.30598 2.33437 +H 3.17246 1.68147 -1.79835 +H 4.60579 2.14871 -0.79040 +H 3.06129 3.11606 0.94909 +H 1.62835 2.63645 -0.05214 + +20 +-1913.05 +C 1.38617 2.08590 -0.42862 +C 2.69523 1.76469 0.27577 +N 3.81752 2.04231 -0.61778 +C 5.13506 1.67992 -0.05530 +C 5.59141 2.45790 1.15589 +C 5.58038 0.24217 -0.17657 +C 6.19478 1.28721 -1.05931 +H 0.54084 1.89130 0.23969 +H 1.25658 1.46911 -1.32476 +H 1.34270 3.13894 -0.72726 +H 2.69291 0.70974 0.57096 +H 2.76582 2.37152 1.18440 +H 3.80393 3.02226 -0.89912 +H 6.64505 2.26840 1.39002 +H 5.00402 2.17850 2.03641 +H 5.47512 3.53373 0.98794 +H 4.90380 -0.46995 -0.63579 +H 6.19158 -0.18039 0.61204 +H 7.22469 1.56922 -0.87168 +H 5.93158 1.27563 -2.11121 + +19 +-1785.21 +C 2.44901 -0.48537 -1.44235 +C 2.53902 0.02917 -0.00699 +N 3.23671 -0.96159 0.82770 +C 3.28395 1.37064 0.01722 +C 2.59737 2.61258 -0.60677 +C 3.18995 3.36259 0.60093 +N 3.16546 2.07669 1.33036 +H 1.89788 0.21937 -2.07480 +H 1.92720 -1.44812 -1.48522 +H 3.44291 -0.61576 -1.88678 +H 1.52286 0.15491 0.38618 +H 4.13581 -1.19269 0.41007 +H 2.69845 -1.82619 0.84096 +H 4.32970 1.26926 -0.31268 +H 1.50124 2.57738 -0.61777 +H 2.96000 2.92218 -1.58995 +H 4.19808 3.75971 0.43584 +H 2.55977 4.14671 1.02818 +H 3.93866 1.89657 1.96773 + +19 +-1785.27 +C 2.66879 -1.50138 -0.36221 +C 1.98890 -0.16867 -0.05207 +N 1.02251 -0.32968 1.03757 +C 2.99783 0.92833 0.28610 +C 3.78846 0.77058 1.56462 +C 3.68754 1.63269 -0.87004 +N 2.64226 2.30643 -0.11951 +H 3.40150 -1.38444 -1.16738 +H 1.93422 -2.24833 -0.68299 +H 3.19634 -1.90583 0.50804 +H 1.42296 0.13111 -0.94363 +H 1.47168 -0.77004 1.83715 +H 0.28693 -0.96760 0.73867 +H 4.51768 1.57837 1.69566 +H 4.34624 -0.17046 1.56390 +H 3.12944 0.78389 2.43807 +H 3.43073 1.34958 -1.88423 +H 4.69512 2.00821 -0.74377 +H 3.01740 2.98110 0.54798 + +19 +-1926.32 +C 0.99863 -0.00415 0.01091 +C 2.52920 -0.00225 -0.04103 +C 3.06384 -1.23039 -0.79659 +C 3.33280 -0.69473 -2.16447 +C 3.32869 0.64422 -2.18349 +C 3.59529 1.51428 -3.35788 +C 3.05815 1.21181 -0.82340 +H 0.63119 0.88223 0.53829 +H 0.63233 -0.88723 0.54449 +H 0.55674 -0.00756 -0.99183 +H 2.90264 0.00927 0.98943 +H 2.34334 -2.05353 -0.81911 +H 3.99745 -1.59354 -0.35293 +H 3.53586 -1.32529 -3.02005 +H 3.56243 2.57211 -3.07776 +H 2.84234 1.35208 -4.13616 +H 4.58616 1.31076 -3.77455 +H 3.99159 1.58455 -0.38601 +H 2.33263 2.03048 -0.85455 + +19 +-1779.25 +C 3.14629 -1.14816 -0.48755 +C 2.43390 0.06315 0.10961 +N 1.92576 -0.26264 1.44349 +C 3.37154 1.23643 0.22609 +C 3.71054 2.07056 -0.99406 +N 2.84951 2.59548 0.05565 +C 3.50056 3.56731 0.92710 +H 3.51530 -0.92220 -1.49399 +H 2.46953 -2.00615 -0.56383 +H 4.01000 -1.44705 0.11766 +H 1.58124 0.32174 -0.52982 +H 2.67930 -0.62154 2.02515 +H 1.24074 -1.01190 1.36744 +H 4.16178 1.07386 0.95134 +H 3.21749 1.84635 -1.93337 +H 4.71421 2.46680 -1.08878 +H 3.01238 3.56753 1.90722 +H 3.39146 4.57046 0.50218 +H 4.57091 3.38680 1.08532 + +19 +-1768.66 +C 1.50900 -0.00029 1.68473 +C 2.83508 -0.04614 0.94138 +N 3.56284 1.20629 1.14557 +C 4.83968 1.16217 0.41713 +C 5.66143 2.43234 0.73097 +N 6.85109 1.56571 0.94322 +C 5.93284 0.43580 1.23269 +H 0.95521 -0.93063 1.52394 +H 0.88570 0.82862 1.33269 +H 1.66204 0.11827 2.76263 +H 2.63939 -0.20181 -0.12589 +H 3.41887 -0.89860 1.30722 +H 3.65801 1.39146 2.14480 +H 4.79069 0.90885 -0.64794 +H 5.37857 2.98904 1.63298 +H 5.76192 3.14297 -0.09516 +H 7.39594 1.42855 0.09122 +H 6.25749 -0.52689 0.82584 +H 5.73981 0.31020 2.30512 + +19 +-1779.6 +C 2.30911 -0.43797 -1.44452 +C 2.49636 0.02610 -0.00164 +N 3.22639 -0.99403 0.75467 +C 3.26496 1.34174 0.02958 +C 2.52694 2.60041 -0.48227 +N 3.15478 3.37089 0.61678 +C 3.29189 2.10270 1.37580 +H 1.73382 0.29668 -2.01895 +H 1.76740 -1.38948 -1.48609 +H 3.27102 -0.57063 -1.95378 +H 1.51002 0.15383 0.45906 +H 4.10443 -1.21291 0.28467 +H 2.69180 -1.86272 0.75552 +H 4.27002 1.25006 -0.41197 +H 1.43335 2.56242 -0.41140 +H 2.80043 2.93230 -1.48815 +H 4.05628 3.77389 0.35881 +H 4.21759 2.01250 1.95180 +H 2.44346 1.90643 2.04235 + +19 +-1786.63 +C 3.15711 -1.19361 -0.41157 +C 2.47561 0.07566 0.09050 +N 1.89108 -0.14206 1.41413 +C 3.45393 1.21497 0.19758 +N 3.65084 2.14085 -0.92397 +C 2.96405 2.64234 0.26327 +C 3.65133 3.63086 1.13820 +H 3.59278 -1.02928 -1.40291 +H 2.44271 -2.02008 -0.49037 +H 3.96862 -1.50717 0.25492 +H 1.66336 0.33592 -0.59889 +H 2.61811 -0.44601 2.06069 +H 1.22691 -0.91392 1.36407 +H 4.34873 0.95918 0.75446 +H 2.97846 1.96911 -1.67368 +H 1.90122 2.83384 0.17612 +H 4.73104 3.45362 1.19948 +H 3.24218 3.58246 2.15200 +H 3.49520 4.64556 0.75729 + +19 +-1790.14 +C 2.75652 -1.26113 -0.50894 +C 2.22942 -0.04017 0.24405 +N 1.87324 -0.40992 1.61965 +C 3.27058 1.08833 0.29264 +N 4.40355 0.91977 1.23506 +C 3.54699 1.86034 -0.97714 +C 2.76766 2.50706 0.12852 +H 3.01815 -0.99875 -1.53955 +H 2.00061 -2.05311 -0.54803 +H 3.65517 -1.67525 -0.03847 +H 1.32231 0.31408 -0.26020 +H 2.67614 -0.85724 2.05633 +H 1.14254 -1.11915 1.59169 +H 4.02189 0.90530 2.18194 +H 4.85620 0.02010 1.09246 +H 3.01132 1.59385 -1.88040 +H 4.55750 2.21144 -1.15415 +H 3.25197 3.29301 0.69723 +H 1.70588 2.66728 -0.01653 + +20 +-1911.07 +C 1.00223 0.52740 0.11537 +C 2.50165 0.30916 -0.01232 +N 3.19854 1.59152 0.05958 +C 4.63572 1.41505 -0.12173 +C 5.26527 2.77339 -0.09501 +C 5.85807 3.33222 1.17393 +C 6.76050 2.90513 0.04944 +H 0.47533 -0.43014 0.04881 +H 0.62694 1.17379 -0.68523 +H 0.74660 0.98700 1.07669 +H 2.70444 -0.18117 -0.97112 +H 2.83988 -0.35759 0.78955 +H 3.02806 2.02579 0.96578 +H 4.84494 0.95095 -1.09247 +H 5.05095 0.77296 0.66337 +H 4.78356 3.46078 -0.78435 +H 5.84496 2.72298 2.07036 +H 5.74662 4.39443 1.35891 +H 7.25561 3.67723 -0.52781 +H 7.35098 2.00535 0.18313 + +20 +-1916.73 +C 3.31707 -1.73420 0.56042 +C 2.80062 -0.45071 -0.09426 +N 1.33597 -0.42786 -0.00144 +C 3.37214 0.81772 0.57001 +C 4.84237 1.01204 0.30956 +C 5.31199 1.89200 -0.82016 +C 5.47287 2.34917 0.60352 +H 4.39554 -1.84908 0.41359 +H 2.83927 -2.61809 0.12420 +H 3.11940 -1.74246 1.63830 +H 3.07443 -0.46037 -1.15544 +H 1.05299 -0.44021 0.97854 +H 0.95396 -1.27765 -0.41506 +H 3.20932 0.77923 1.65478 +H 2.82268 1.69453 0.20378 +H 5.43668 0.14199 0.56304 +H 4.57264 2.39792 -1.43162 +H 6.20300 1.59500 -1.36054 +H 6.47095 2.35538 1.02601 +H 4.83953 3.15682 0.95363 + +20 +-1905. +C 3.44268 -0.69557 -0.46774 +C 2.68970 0.07730 0.60914 +N 3.14394 1.47322 0.74205 +C 2.24318 2.19308 1.64868 +C 4.54621 1.57765 1.19608 +C 5.63140 1.75647 0.16581 +C 5.27602 2.89021 1.07711 +H 2.98705 -1.68194 -0.60601 +H 4.49054 -0.85416 -0.19462 +H 3.40781 -0.17285 -1.42919 +H 2.77264 -0.45471 1.56535 +H 1.62922 0.06992 0.32653 +H 1.21245 2.16231 1.27845 +H 2.51872 3.25139 1.71052 +H 2.26321 1.77480 2.66156 +H 4.79552 0.97608 2.06926 +H 5.34397 1.84040 -0.87624 +H 6.57198 1.24466 0.32766 +H 5.97530 3.15044 1.86249 +H 4.75636 3.73676 0.64477 + +19 +-1778.36 +C 1.34062 0.55396 0.46639 +C 2.75143 0.43141 -0.08813 +N 3.49580 1.66385 0.16929 +C 4.83742 1.58616 -0.41079 +C 5.51934 2.90418 -0.19314 +C 6.43947 3.11807 0.98145 +N 6.97173 2.99590 -0.37221 +H 0.78028 -0.36737 0.27588 +H 0.79982 1.38017 -0.00821 +H 1.34999 0.72532 1.54818 +H 2.68978 0.24048 -1.16555 +H 3.25122 -0.42338 0.38163 +H 3.57771 1.80391 1.17563 +H 4.77264 1.40225 -1.48927 +H 5.40658 0.76604 0.04363 +H 4.94438 3.74131 -0.57267 +H 6.64843 2.28747 1.64361 +H 6.48431 4.10035 1.43396 +H 7.22449 3.91089 -0.75137 + +19 +-1783.97 +C 1.19442 -0.31610 -0.03416 +C 2.71862 -0.23353 -0.11448 +N 3.16565 -0.68736 -1.43625 +C 3.19616 1.20107 0.18126 +C 4.69384 1.31866 0.18915 +C 5.42130 1.91846 -0.98549 +N 5.29050 2.65339 0.26956 +H 0.84208 -0.01006 0.95667 +H 0.84590 -1.34023 -0.20764 +H 0.71743 0.33377 -0.77654 +H 3.14539 -0.91200 0.63393 +H 2.78682 -0.07098 -2.15506 +H 2.78177 -1.61238 -1.62817 +H 2.82706 1.49884 1.17107 +H 2.75489 1.90128 -0.54045 +H 5.18145 0.54317 0.76771 +H 4.84386 2.29698 -1.81999 +H 6.40342 1.53714 -1.23265 +H 6.16559 2.62556 0.79626 + +17 +-1785.49 +C 0.89984 -0.04904 0.09807 +C 2.42986 0.00189 0.08595 +C 2.92310 1.32974 -0.54931 +C 3.91242 1.19150 -1.67286 +C 4.32455 0.00559 -2.13903 +C 3.84586 -1.22999 -1.57862 +C 2.97935 -1.25023 -0.55743 +H 0.48716 0.81893 0.62417 +H 0.53823 -0.94824 0.60995 +H 0.49229 -0.05478 -0.91941 +H 2.76240 -0.00738 1.13274 +H 3.38934 1.93734 0.23745 +H 2.07439 1.91898 -0.91962 +H 4.29437 2.10572 -2.11806 +H 5.03809 -0.05206 -2.95574 +H 4.22025 -2.15672 -2.00606 +H 2.65909 -2.20722 -0.15215 + +19 +-1918.71 +C 1.46252 -0.22499 -0.44256 +C 2.82720 0.06302 0.10056 +C 3.63198 -1.07104 0.69278 +C 4.04934 -0.45003 -0.61205 +C 5.07173 0.64915 -0.65473 +C 4.25840 1.92229 -0.39947 +C 3.11842 1.48409 0.52856 +H 1.12976 0.57625 -1.10954 +H 0.74325 -0.30837 0.37760 +H 1.43922 -1.16121 -1.00975 +H 3.21530 -2.07218 0.66403 +H 4.22906 -0.87879 1.57728 +H 3.94156 -1.00325 -1.53361 +H 5.82465 0.50502 0.12809 +H 5.58303 0.69446 -1.62106 +H 4.86133 2.73047 0.02399 +H 3.83594 2.27620 -1.34847 +H 3.44030 1.51027 1.57568 +H 2.25344 2.14633 0.42346 + +18 +-1773.82 +C 0.88871 0.13276 -0.03333 +C 2.42289 0.02664 0.01926 +N 2.76772 -0.79942 1.17647 +C 2.90488 -0.72913 -1.20341 +C 3.77539 -0.33566 -2.14523 +C 2.99450 1.42964 0.12450 +C 3.78045 1.94976 1.08108 +H 0.55665 0.69337 -0.91625 +H 0.48925 0.64601 0.85028 +H 0.41377 -0.85549 -0.08069 +H 2.44301 -0.33386 2.02028 +H 3.78252 -0.84979 1.23864 +H 2.48192 -1.72914 -1.31053 +H 4.26193 0.63334 -2.12349 +H 4.02982 -0.99764 -2.96781 +H 2.71245 2.09385 -0.69375 +H 4.12011 1.38003 1.93853 +H 4.10954 2.98288 1.01746 + +16 +-1617.42 +C 0.99389 -0.01615 0.16589 +C 2.52000 0.00000 0.00000 +N 3.11309 -0.70682 1.13686 +C 2.89385 -0.77105 -1.24715 +C 3.49629 -0.33009 -2.36312 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +H 0.49731 0.49085 -0.67139 +H 0.68087 0.49856 1.08341 +H 0.59914 -1.03896 0.21055 +H 2.87398 -0.20437 1.98965 +H 4.12657 -0.63849 1.05218 +H 2.62792 -1.82837 -1.21712 +H 3.79867 0.70378 -2.49293 +H 3.70132 -1.01195 -3.18247 +H 3.75527 3.48739 -0.00245 + +14 +-1457.1 +C 0.98586 -0.01678 0.01219 +C 2.52000 0.00000 0.00000 +N 2.99321 -0.66926 1.21189 +C 3.01150 -0.76158 -1.16656 +C 3.41500 -1.37976 -2.11499 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +H 0.57542 0.46636 -0.88401 +H 0.57981 0.51684 0.88093 +H 0.59180 -1.04074 0.03545 +H 2.70893 -0.11910 2.01911 +H 4.01152 -0.65327 1.20234 +H 3.77478 -1.92928 -2.95401 +H 3.75698 3.48692 -0.00556 + +20 +-1922.71 +C 2.30120 -0.67759 1.44999 +C 2.73181 -0.23170 0.05429 +N 1.61455 -0.35433 -0.88175 +C 3.20143 1.19632 0.06937 +C 4.46954 1.65318 0.02079 +C 5.70059 0.79120 -0.02530 +C 4.75112 3.13332 0.01260 +H 3.14035 -0.61940 2.15255 +H 1.95164 -1.71616 1.43848 +H 1.49058 -0.05447 1.84591 +H 3.52037 -0.90004 -0.30229 +H 0.79690 0.11564 -0.49751 +H 1.35547 -1.33621 -0.96061 +H 2.40068 1.93410 0.11850 +H 5.49293 -0.27205 0.11260 +H 6.39349 1.08361 0.77116 +H 6.21001 0.91371 -0.98656 +H 3.83461 3.73230 0.03363 +H 5.30594 3.40779 -0.89062 +H 5.34928 3.41060 0.88677 + +18 +-1781.29 +C 0.82464 -0.41817 0.11834 +C 2.31793 -0.13916 -0.06207 +N 2.90886 -1.15924 -0.92774 +C 2.67873 1.20877 -0.62432 +C 1.83968 2.18867 -0.99756 +C 2.30177 3.45177 -1.52280 +C 1.47133 4.42923 -1.90401 +H 0.37037 0.30908 0.80057 +H 0.66375 -1.41262 0.55041 +H 0.28267 -0.37815 -0.83365 +H 2.79513 -0.21861 0.92215 +H 2.44987 -1.12430 -1.83754 +H 2.70391 -2.08215 -0.54906 +H 3.75222 1.37582 -0.71536 +H 0.76404 2.05599 -0.91710 +H 3.37549 3.60575 -1.61046 +H 0.39245 4.33004 -1.84074 +H 1.86370 5.36289 -2.29482 + +16 +-1622.39 +C 0.85533 -0.17457 -0.12587 +C 2.36991 -0.04756 0.02946 +N 3.05079 -0.78084 -1.03294 +C 2.79395 1.39013 -0.01692 +C 3.37405 2.03183 1.00833 +C 3.74660 3.39868 0.91151 +C 4.06360 4.55452 0.83388 +H 0.33574 0.35623 0.67995 +H 0.54465 -1.22468 -0.08426 +H 0.50640 0.24147 -1.07849 +H 2.65884 -0.49548 0.98787 +H 2.70782 -0.46720 -1.93939 +H 2.80412 -1.76725 -0.97112 +H 2.60763 1.92892 -0.94340 +H 3.57868 1.51771 1.94267 +H 4.34676 5.57839 0.76289 + +18 +-1777.36 +C 1.47966 -0.67339 0.74362 +C 2.58651 -0.02902 -0.09859 +N 3.46953 -1.09247 -0.60244 +C 2.00014 0.85258 -1.20178 +C 1.90000 0.45008 -2.48496 +C 1.55702 2.21168 -0.88526 +C 1.59275 2.82467 0.30441 +H 0.82387 0.07911 1.19381 +H 1.90585 -1.26480 1.56244 +H 0.85191 -1.34058 0.14044 +H 3.21736 0.58897 0.55053 +H 2.89925 -1.82505 -1.02036 +H 3.93957 -1.52934 0.18839 +H 2.22820 -0.53331 -2.80341 +H 1.49808 1.08935 -3.26481 +H 1.16103 2.79038 -1.72087 +H 1.96936 2.35882 1.20730 +H 1.23707 3.84702 0.39885 + +16 +-1621.02 +C 1.09389 -0.18114 0.23623 +C 2.57187 -0.03239 -0.14317 +N 2.80497 -0.74692 -1.40707 +C 2.99660 1.43342 -0.17166 +C 3.41745 2.08571 -1.27030 +C 2.99321 2.16275 1.06163 +C 2.99145 2.77178 2.09513 +H 0.89148 0.24317 1.22572 +H 0.80300 -1.23730 0.27404 +H 0.44001 0.32295 -0.48512 +H 3.17800 -0.53713 0.62018 +H 2.12284 -0.42848 -2.09393 +H 2.61058 -1.73715 -1.26700 +H 3.48205 1.59659 -2.23629 +H 3.72778 3.12532 -1.23129 +H 2.99379 3.31492 3.01132 + +22 +-2061.92 +C 0.95847 -0.11457 -0.01812 +C 2.48644 0.00785 -0.03668 +N 2.99619 -0.77073 -1.17367 +C 3.02506 1.47969 -0.04365 +C 2.57925 2.27180 -1.28836 +C 2.53243 2.23375 1.20954 +C 4.57008 1.47054 -0.00279 +H 0.52870 0.36492 0.86588 +H 0.65578 -1.16782 0.01810 +H 0.49876 0.32734 -0.90759 +H 2.86204 -0.48075 0.87219 +H 2.59850 -0.41565 -2.04230 +H 2.67723 -1.73616 -1.09675 +H 2.93641 1.81043 -2.21482 +H 2.97670 3.29355 -1.26352 +H 1.48914 2.35266 -1.34829 +H 2.78076 1.68415 2.12442 +H 1.44901 2.39066 1.19110 +H 2.99661 3.22439 1.28281 +H 4.93802 0.91142 0.86490 +H 4.97017 2.48890 0.06630 +H 4.99805 1.01643 -0.90297 + +20 +-1917.92 +C 2.99852 -0.97703 -0.76270 +C 2.48806 -0.06200 0.35456 +N 2.71306 -0.70844 1.65583 +C 3.09995 1.36866 0.26702 +C 2.48227 2.30543 1.31269 +C 4.60940 1.39853 0.40110 +C 5.44229 1.81769 -0.56158 +H 2.83209 -0.51918 -1.74328 +H 2.46774 -1.93553 -0.75231 +H 4.06815 -1.18958 -0.66384 +H 1.40215 0.03593 0.22903 +H 3.71076 -0.87645 1.77909 +H 2.27648 -1.63083 1.65468 +H 2.82653 1.77286 -0.71777 +H 2.73133 2.00101 2.33543 +H 1.39088 2.32315 1.22059 +H 2.84209 3.33175 1.17601 +H 5.02687 1.07253 1.35107 +H 5.07673 2.16539 -1.52261 +H 6.51576 1.82603 -0.40067 + +17 +-1787.31 +C 0.98241 0.05941 -0.16076 +C 2.49862 -0.00935 -0.00224 +C 2.95335 -1.30441 0.69852 +C 3.36654 -0.86032 2.07628 +C 3.59059 -1.64835 3.13213 +C 3.45766 0.57383 2.07024 +C 2.99721 1.06983 0.91831 +H 0.62759 -0.75002 -0.80658 +H 0.67962 1.00948 -0.61290 +H 0.46928 -0.03151 0.80332 +H 2.97424 0.07591 -0.98564 +H 3.82277 -1.72022 0.17390 +H 2.16980 -2.06833 0.72370 +H 3.48762 -2.72592 3.05467 +H 3.87244 -1.24056 4.09635 +H 3.82857 1.16310 2.89679 +H 2.95160 2.12376 0.68141 + +18 +-1760.54 +C 0.96721 -0.12432 0.01571 +C 2.49628 -0.04623 -0.02290 +N 2.96081 -0.78323 -1.21146 +C 3.02586 1.41952 -0.01782 +C 2.48670 2.23590 1.16192 +C 4.50785 1.45070 0.02521 +C 5.70823 1.48080 0.05758 +H 0.57385 0.26295 0.96072 +H 0.62260 -1.16189 -0.06492 +H 0.51637 0.44560 -0.80418 +H 2.88858 -0.57067 0.85773 +H 2.62162 -0.32953 -2.05815 +H 2.57449 -1.72567 -1.21017 +H 2.70050 1.91654 -0.94185 +H 2.70278 1.74533 2.11782 +H 1.40468 2.38083 1.08676 +H 2.94303 3.23245 1.19135 +H 6.77309 1.49764 0.08128 + +16 +-1624.19 +C 0.99240 -0.03918 -0.01503 +C 2.52000 0.00000 0.00000 +N 3.05251 -0.70825 -1.16116 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +C 3.86863 3.80842 0.00000 +C 3.03095 4.85041 0.00609 +H 0.58238 0.47468 0.86117 +H 0.62592 -1.07088 0.00248 +H 0.58274 0.45126 -0.90534 +H 2.87208 -0.51352 0.90166 +H 2.75179 -0.22755 -2.00789 +H 2.64671 -1.64031 -1.20433 +H 4.94212 3.97244 -0.00636 +H 1.95342 4.71751 0.01149 +H 3.41250 5.86603 0.00510 + +14 +-1458.09 +C 0.99359 -0.04041 -0.01184 +C 2.52000 0.00000 0.00000 +N 3.05038 -0.70767 -1.16177 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +C 3.90956 3.92639 0.00003 +C 4.31102 5.05930 0.00006 +H 0.58361 0.47226 0.86613 +H 0.62666 -1.07280 0.00521 +H 0.58024 0.45088 -0.90101 +H 2.87429 -0.51331 0.90099 +H 2.73094 -0.24260 -2.01041 +H 2.66262 -1.64825 -1.19146 +H 4.66840 6.06100 -0.00032 + +20 +-1921.45 +C 2.75041 -2.08272 0.49250 +C 2.91222 -0.83457 -0.37835 +N 1.58113 -0.32135 -0.73313 +C 3.72102 0.27430 0.33002 +C 5.16947 -0.08243 0.59414 +C 6.11855 0.07124 -0.56139 +C 5.59389 -0.47436 1.80736 +H 3.71755 -2.55705 0.68849 +H 2.12041 -2.83088 -0.00296 +H 2.28911 -1.84117 1.45729 +H 3.41532 -1.11908 -1.30953 +H 1.07332 -0.07236 0.11546 +H 1.03865 -1.06254 -1.17622 +H 3.22669 0.53916 1.27468 +H 3.70040 1.19033 -0.27650 +H 5.79665 -0.53740 -1.41146 +H 7.13657 -0.23722 -0.29999 +H 6.15999 1.11873 -0.87859 +H 4.90852 -0.57134 2.64364 +H 6.63597 -0.71342 1.99611 + +20 +-1919.28 +C 1.03210 -0.28635 -0.03048 +C 2.55988 -0.23623 -0.01176 +N 3.08752 -1.03470 -1.11882 +C 3.05325 1.21717 -0.09446 +C 4.57917 1.33630 -0.00315 +C 5.01540 2.77526 -0.03611 +C 5.70263 3.37508 0.94395 +H 0.61639 0.27390 0.81388 +H 0.67091 -1.31792 0.04695 +H 0.62671 0.14526 -0.95276 +H 2.91100 -0.67839 0.92809 +H 2.74591 -0.66461 -2.00538 +H 2.72940 -1.98721 -1.05589 +H 2.60098 1.79187 0.72506 +H 2.70304 1.67929 -1.02721 +H 5.05321 0.82072 -0.84660 +H 4.93316 0.84650 0.91227 +H 4.76086 3.34492 -0.92776 +H 5.98919 2.84531 1.84672 +H 5.99850 4.41578 0.85690 + +18 +-1764.35 +C 0.92271 -0.07294 0.08494 +C 2.44608 -0.08794 -0.03869 +N 2.84068 -0.98235 -1.12764 +C 2.98419 1.33189 -0.27232 +C 4.51363 1.38973 -0.31169 +C 4.98345 2.77788 -0.44970 +C 5.37114 3.90967 -0.56542 +H 0.60909 0.56389 0.91912 +H 0.53321 -1.07964 0.27305 +H 0.44850 0.30862 -0.82637 +H 2.86646 -0.47904 0.89528 +H 2.43588 -0.65717 -2.00590 +H 2.44875 -1.91047 -0.96820 +H 2.62129 1.98572 0.53255 +H 2.57542 1.74230 -1.20599 +H 4.89812 0.79739 -1.14948 +H 4.92583 0.95689 0.60728 +H 5.71669 4.91154 -0.67039 + +22 +-2049.91 +C 3.60577 -1.21455 -0.02293 +C 2.62663 -0.20863 0.57296 +N 3.17041 1.15340 0.71221 +C 2.09378 2.07243 1.09150 +C 4.37093 1.24899 1.57182 +C 4.99916 2.65024 1.51941 +C 4.16380 0.83140 3.03356 +H 3.08620 -2.15416 -0.24037 +H 4.42330 -1.44827 0.66574 +H 4.03187 -0.84397 -0.96128 +H 2.24645 -0.58802 1.52865 +H 1.76675 -0.17347 -0.10878 +H 1.27027 2.01448 0.36955 +H 2.42424 3.11524 1.07107 +H 1.68431 1.85241 2.08291 +H 5.13677 0.58767 1.14960 +H 4.40106 3.39344 2.05651 +H 5.12540 2.98674 0.48468 +H 5.99276 2.63749 1.98202 +H 3.43475 1.46929 3.54322 +H 5.10682 0.90621 3.58732 +H 3.82885 -0.20729 3.11455 + +20 +-1906.02 +C 2.79272 -1.46761 0.77916 +C 2.24726 -0.12079 1.24419 +N 2.98985 1.03678 0.71022 +C 2.24507 2.26484 1.02312 +C 4.35591 1.10153 1.25416 +C 5.18286 2.17422 0.60090 +C 5.83263 3.14159 1.26227 +H 2.10022 -2.26584 1.06510 +H 3.75879 -1.69765 1.23615 +H 2.90423 -1.49499 -0.30916 +H 2.21303 -0.09588 2.34131 +H 1.20817 -0.06766 0.89288 +H 1.22661 2.20997 0.62201 +H 2.70233 3.14146 0.55303 +H 2.17904 2.44250 2.10244 +H 4.88489 0.16363 1.05055 +H 4.33768 1.22663 2.34481 +H 5.24602 2.13704 -0.48476 +H 5.79798 3.21519 2.34397 +H 6.41303 3.88611 0.72468 + +18 +-1750.39 +C 3.39398 -1.45353 1.11753 +C 2.76708 -0.08530 1.36487 +N 3.26492 0.96135 0.46166 +C 2.49499 2.19510 0.62636 +C 4.71161 1.21114 0.55458 +C 5.17759 1.63983 1.88417 +C 5.56474 1.98881 2.96750 +H 2.87654 -2.21292 1.71329 +H 4.44954 -1.47646 1.40461 +H 3.31191 -1.74186 0.06434 +H 2.89735 0.19230 2.41798 +H 1.68701 -0.19932 1.20522 +H 1.43617 2.01611 0.40726 +H 2.83054 2.96096 -0.08194 +H 2.56592 2.60505 1.63994 +H 4.98926 1.97294 -0.18539 +H 5.26192 0.31532 0.24479 +H 5.90618 2.29716 3.92804 + +22 +-2050.09 +C 2.74274 -1.21800 -0.38597 +C 2.47087 -0.22993 0.74397 +N 3.14121 1.06826 0.55218 +C 2.53328 2.10983 1.39822 +C 2.70612 1.94437 2.90568 +C 4.60247 0.95844 0.68906 +C 5.35321 2.26291 0.43289 +H 2.10501 -2.10099 -0.26793 +H 3.78013 -1.56496 -0.38768 +H 2.52110 -0.77386 -1.36210 +H 2.75062 -0.68573 1.70160 +H 1.38416 -0.07722 0.76894 +H 1.45933 2.16317 1.17549 +H 2.91631 3.09324 1.10155 +H 2.25279 1.01586 3.26550 +H 2.21360 2.77282 3.42594 +H 3.75969 1.95377 3.19888 +H 4.98031 0.24344 -0.04978 +H 4.88133 0.56782 1.67482 +H 5.05654 2.71017 -0.52160 +H 6.43066 2.06961 0.39053 +H 5.18556 2.99381 1.22994 + +19 +-1924.83 +C 0.97108 0.00857 -0.03977 +C 2.49470 -0.00135 -0.00908 +C 3.06628 -1.26520 0.65298 +C 3.36482 -0.88094 2.11078 +C 4.60106 -1.58259 2.65245 +C 3.51942 0.60700 2.02091 +C 3.03892 1.08583 0.86814 +H 0.59486 -0.81214 -0.65947 +H 0.59598 0.94757 -0.46094 +H 0.54210 -0.10447 0.96217 +H 2.88385 0.09504 -1.02880 +H 3.99066 -1.55398 0.13413 +H 2.38716 -2.12297 0.59136 +H 2.50433 -1.11229 2.75031 +H 5.49391 -1.34650 2.06261 +H 4.46385 -2.66903 2.63903 +H 4.79667 -1.27996 3.68710 +H 3.92461 1.21900 2.81581 +H 3.01417 2.13423 0.60256 + +22 +-2057.81 +C 2.78917 -0.32571 -1.80229 +C 3.97829 -0.07035 -0.88700 +N 4.43943 1.30608 -1.05633 +C 5.51057 1.68894 -0.12532 +C 6.78753 0.86740 -0.32928 +C 5.79415 3.20013 -0.26300 +C 6.26230 3.64659 -1.64366 +H 2.45471 -1.36317 -1.70542 +H 3.05341 -0.15368 -2.85205 +H 1.94565 0.32577 -1.54975 +H 4.76962 -0.77961 -1.14909 +H 3.67750 -0.25467 0.15002 +H 3.65004 1.94149 -0.93584 +H 5.16110 1.52674 0.90328 +H 7.09937 0.85278 -1.37850 +H 6.64724 -0.16997 -0.00709 +H 7.61206 1.27811 0.26317 +H 6.55491 3.49029 0.47401 +H 4.88921 3.76356 -0.00315 +H 7.20136 3.16157 -1.92658 +H 6.43435 4.72761 -1.64720 +H 5.51384 3.42789 -2.41202 + +22 +-2058.97 +C 1.82272 0.66701 0.04873 +C 3.01366 1.46680 0.56072 +N 4.19640 1.12921 -0.22693 +C 5.44696 1.81266 0.15337 +C 5.86637 1.47418 1.59365 +C 6.53366 1.28430 -0.80370 +C 5.34571 3.33721 -0.01937 +H 0.92792 0.90970 0.63191 +H 2.00107 -0.40951 0.13759 +H 1.61108 0.89569 -1.00153 +H 3.15862 1.22309 1.61705 +H 2.77445 2.53193 0.48065 +H 4.00234 1.30286 -1.21364 +H 5.18126 1.90247 2.33254 +H 6.86386 1.87190 1.81346 +H 5.90272 0.39050 1.75330 +H 6.29462 1.51365 -1.84900 +H 6.64855 0.19729 -0.71761 +H 7.50756 1.73644 -0.58378 +H 5.00571 3.60258 -1.02702 +H 6.32068 3.81360 0.13443 +H 4.65221 3.78543 0.70002 + +20 +-1913.79 +C 0.92833 1.92833 0.63023 +C 2.42795 2.13892 0.77803 +N 3.12764 1.45705 -0.30846 +C 4.58506 1.52764 -0.18587 +C 5.19941 0.60225 -1.23936 +C 5.09944 2.92971 -0.38782 +C 5.80909 3.61085 0.52226 +H 0.39494 2.44440 1.43503 +H 0.67103 0.86514 0.68270 +H 0.56302 2.32427 -0.32331 +H 2.74624 1.74080 1.74827 +H 2.63271 3.21512 0.76652 +H 2.83496 1.83381 -1.20779 +H 4.88396 1.14498 0.79855 +H 4.92960 0.90614 -2.25811 +H 4.86219 -0.43096 -1.09709 +H 6.29343 0.60405 -1.17041 +H 4.87776 3.40669 -1.34002 +H 6.05742 3.18189 1.48838 +H 6.15292 4.61999 0.31764 + +18 +-1757.72 +C 1.17171 -0.13092 0.06328 +C 2.66933 -0.36707 -0.06547 +N 3.39301 0.67042 0.66641 +C 4.84795 0.51290 0.57885 +C 5.49924 1.80967 1.06100 +C 5.31260 -0.61655 1.40484 +C 5.68963 -1.53811 2.07899 +H 0.62068 -0.89205 -0.49849 +H 0.88924 0.85044 -0.33273 +H 0.84990 -0.18530 1.10886 +H 2.94082 -0.34029 -1.12688 +H 2.90244 -1.36530 0.32090 +H 3.11753 0.66124 1.64782 +H 5.14596 0.35878 -0.46552 +H 5.24642 2.02971 2.10535 +H 5.18054 2.66080 0.44860 +H 6.59161 1.74404 0.99559 +H 6.02268 -2.35439 2.67659 + +20 +-1916.15 +C 0.99893 -0.00658 -0.17595 +C 2.51622 0.00767 -0.06823 +N 3.00186 1.38674 -0.07059 +C 4.45631 1.42605 0.04552 +C 4.91150 2.85295 0.03786 +C 5.59700 3.43585 1.03500 +C 6.05712 4.85661 1.01243 +H 0.63191 -1.03772 -0.17651 +H 0.66345 0.47138 -1.10235 +H 0.53545 0.51537 0.66780 +H 2.93756 -0.54468 -0.91583 +H 2.81385 -0.50389 0.85449 +H 2.59967 1.88869 0.72027 +H 4.91868 0.91402 -0.80609 +H 4.78378 0.91884 0.96112 +H 4.66346 3.42520 -0.85433 +H 5.84629 2.86418 1.92616 +H 5.81242 5.35698 0.07001 +H 7.14217 4.89786 1.14760 +H 5.58720 5.41376 1.82871 + +22 +-2058.35 +C 1.75224 -0.49928 -0.67972 +C 3.20045 -0.12809 -0.40422 +N 3.32534 1.32377 -0.28082 +C 4.70808 1.71610 -0.01098 +C 4.83990 3.24416 0.13755 +C 6.27578 3.60769 0.52297 +C 4.44391 3.98502 -1.14229 +H 1.65490 -1.58522 -0.78213 +H 1.39510 -0.04015 -1.60770 +H 1.09666 -0.17825 0.13670 +H 3.82394 -0.49280 -1.22788 +H 3.52868 -0.62218 0.51778 +H 2.72124 1.65821 0.47047 +H 5.35835 1.37244 -0.82518 +H 5.05286 1.23646 0.91421 +H 4.17988 3.58156 0.94743 +H 6.98629 3.29697 -0.25083 +H 6.56187 3.12065 1.46128 +H 6.37952 4.68880 0.66385 +H 5.05853 3.66638 -1.99120 +H 4.57309 5.06591 -1.01940 +H 3.39415 3.80848 -1.39738 + +20 +-1916.03 +C 1.32378 -0.30145 -0.15112 +C 2.80733 0.00780 -0.02805 +N 3.01168 1.45450 -0.02928 +C 4.43187 1.78478 0.06419 +C 4.63021 3.28016 0.06111 +C 4.16215 4.02014 -1.16320 +C 5.22347 3.92257 1.08123 +H 1.16326 -1.38449 -0.15081 +H 0.91162 0.09964 -1.08370 +H 0.75706 0.12313 0.68513 +H 3.33558 -0.45207 -0.87047 +H 3.19113 -0.43429 0.89816 +H 2.53013 1.86889 0.76829 +H 4.97684 1.36061 -0.78882 +H 4.85927 1.34457 0.97371 +H 4.58860 3.57015 -2.06617 +H 4.46550 5.07209 -1.14604 +H 3.07097 3.99095 -1.23994 +H 5.57453 3.39289 1.96157 +H 5.37250 4.99859 1.06446 + +18 +-1762.25 +C 1.16906 -0.59350 -0.14272 +C 2.68056 -0.45110 -0.23465 +N 3.07426 0.89567 0.16779 +C 4.52283 1.06475 0.09910 +C 4.88203 2.40989 0.56636 +C 5.17337 3.51032 0.94919 +C 5.51891 4.85519 1.41069 +H 0.86585 -1.59913 -0.45130 +H 0.66304 0.12624 -0.79517 +H 0.81644 -0.43499 0.88210 +H 2.99347 -0.64587 -1.26672 +H 3.15089 -1.20096 0.41190 +H 2.76893 1.07615 1.12329 +H 4.87097 0.93280 -0.93102 +H 5.02799 0.31859 0.72499 +H 4.62133 5.47081 1.52243 +H 6.18483 5.35189 0.69874 +H 6.02627 4.81584 2.37924 + +20 +-1913.01 +C 1.00753 -0.05040 -0.00391 +C 2.52763 -0.04457 0.04455 +N 3.01991 1.33061 -0.02289 +C 4.48514 1.36883 0.03535 +C 4.98692 2.81881 -0.01565 +C 6.48881 2.88757 0.03480 +C 7.18213 3.49704 1.00479 +H 0.63301 -1.07815 0.04216 +H 0.63887 0.40152 -0.93117 +H 0.58046 0.50148 0.84050 +H 2.91246 -0.62720 -0.79986 +H 2.85806 -0.52669 0.97162 +H 2.63516 1.86870 0.75364 +H 4.90245 0.80980 -0.81141 +H 4.83725 0.89263 0.95903 +H 4.55002 3.39124 0.81254 +H 4.65070 3.29651 -0.94428 +H 7.02858 2.41784 -0.78538 +H 6.68904 3.98781 1.83828 +H 8.26748 3.52003 0.98114 + +18 +-1757.68 +C 0.95490 -0.17780 0.28625 +C 2.46790 -0.27888 0.16783 +N 3.04609 1.05986 0.05738 +C 4.50917 0.99396 -0.04526 +C 5.11099 2.39832 -0.18066 +C 6.58005 2.34329 -0.25717 +C 7.77893 2.30307 -0.32001 +H 0.51526 -1.17753 0.36227 +H 0.52115 0.31552 -0.59020 +H 0.66281 0.38713 1.17800 +H 2.71596 -0.87377 -0.71846 +H 2.86263 -0.79732 1.04921 +H 2.78590 1.61049 0.87583 +H 4.79362 0.39453 -0.91941 +H 4.92485 0.50061 0.84272 +H 4.81729 3.01501 0.67743 +H 4.71620 2.88816 -1.07885 +H 8.84245 2.26973 -0.37779 + +19 +-1920.19 +C 0.90223 -0.04199 0.23107 +C 2.43158 0.00343 0.08067 +C 2.83208 1.30690 -0.63542 +C 3.96245 1.26222 -1.66024 +C 4.37555 -0.08486 -2.13834 +C 3.92059 -1.23348 -1.62857 +C 2.92785 -1.32349 -0.52300 +H 0.53019 0.85223 0.74268 +H 0.58834 -0.91753 0.80810 +H 0.41810 -0.09577 -0.75229 +H 2.84230 0.06069 1.09885 +H 3.10562 2.04324 0.13532 +H 1.95482 1.74755 -1.12499 +H 4.84442 1.76586 -1.25229 +H 3.65694 1.85501 -2.53436 +H 5.09825 -0.11781 -2.94862 +H 4.28423 -2.17330 -2.03783 +H 2.08461 -1.92425 -0.88435 +H 3.38283 -1.91441 0.28388 + +21 +-1928.5 +C 1.04474 -0.06710 -0.01960 +C 2.56414 -0.04201 0.04705 +N 3.04345 1.33717 -0.03084 +C 4.50457 1.39243 0.03037 +C 4.97649 2.84821 0.00111 +C 6.50296 2.92179 0.02519 +N 6.95134 4.30999 0.03529 +H 0.68338 -1.09875 0.03320 +H 0.68305 0.36967 -0.95583 +H 0.60170 0.48821 0.81328 +H 2.96639 -0.63110 -0.78568 +H 2.88985 -0.50994 0.98414 +H 2.64678 1.88149 0.73532 +H 4.93099 0.85455 -0.82447 +H 4.86444 0.91250 0.94817 +H 4.56619 3.38792 0.86422 +H 4.59648 3.34411 -0.90153 +H 6.91955 2.41350 -0.85208 +H 6.89103 2.41776 0.91712 +H 6.60473 4.78819 -0.79586 +H 7.96823 4.33872 -0.02231 + +15 +-1515.35 +C 2.42354 -1.09497 0.71390 +C 2.12805 0.18025 0.43067 +N 2.96187 1.28567 0.20856 +C 2.41231 2.57411 0.12704 +C 1.23875 3.06560 0.54760 +C 4.33483 1.10973 0.00038 +N 5.31266 1.95032 0.08609 +H 1.62950 -1.82221 0.85377 +H 3.44012 -1.45211 0.83167 +H 1.07190 0.42878 0.35236 +H 3.08213 3.26570 -0.38166 +H 0.51036 2.46817 1.08257 +H 0.99204 4.10932 0.37937 +H 4.59364 0.07697 -0.28630 +H 4.96527 2.85653 0.40688 + +21 +-1934.27 +C 0.83987 -0.35635 -0.27502 +C 2.33856 -0.65301 -0.35282 +N 2.64382 -1.30462 -1.62910 +C 3.15218 0.64238 -0.19668 +C 4.67629 0.45748 -0.22519 +C 5.23703 -0.46810 0.85632 +N 4.92746 0.01608 2.19753 +H 0.58775 0.10264 0.68687 +H 0.25231 -1.27645 -0.36643 +H 0.52254 0.32858 -1.06885 +H 2.58647 -1.34669 0.45764 +H 2.38785 -0.68511 -2.39723 +H 2.06119 -2.13447 -1.73325 +H 2.86721 1.13485 0.74146 +H 2.88101 1.34371 -0.99702 +H 5.14381 1.44590 -0.12826 +H 4.98275 0.07539 -1.20684 +H 6.32582 -0.52777 0.74423 +H 4.85007 -1.48500 0.73686 +H 5.33650 0.94036 2.32592 +H 5.37522 -0.59056 2.88260 + +15 +-1546.78 +C 0.95346 -0.14701 -0.04463 +C 2.46571 -0.04068 -0.05125 +N 3.08827 -1.28051 -0.12806 +C 3.13902 1.13799 0.00000 +C 2.51325 2.50811 0.06330 +C 4.54502 1.13799 0.00000 +N 5.69603 1.13799 0.00000 +H 0.42544 0.80552 -0.01769 +H 0.62619 -0.72027 0.83034 +H 0.61467 -0.67558 -0.94315 +H 2.55204 -2.05747 0.25231 +H 4.07126 -1.31270 0.13936 +H 1.42354 2.51440 0.05067 +H 2.84317 3.11063 -0.79124 +H 2.82504 3.02171 0.98019 + +19 +-1791.17 +C 2.13694 -0.60862 1.36859 +C 2.61589 -0.10021 0.01011 +N 1.54129 -0.19378 -0.97423 +C 3.06648 1.32822 0.09875 +C 4.32497 1.73624 -0.14331 +C 4.77970 3.15568 -0.07300 +N 5.85941 3.26746 0.89525 +H 2.94346 -0.55972 2.10868 +H 1.81100 -1.65270 1.30228 +H 1.29647 -0.01820 1.75199 +H 3.44259 -0.73636 -0.32830 +H 0.70377 0.25547 -0.60905 +H 1.29549 -1.17372 -1.10451 +H 2.31457 2.06323 0.37593 +H 5.07955 1.00837 -0.43396 +H 3.96291 3.83007 0.20621 +H 5.14239 3.46536 -1.05865 +H 5.49337 3.03993 1.81846 +H 6.15921 4.23918 0.94316 + +19 +-1789.77 +C 0.93807 -0.14913 -0.11349 +C 2.44022 0.15705 -0.07940 +N 3.07091 -0.47246 -1.24379 +C 2.83226 1.62966 -0.02058 +C 1.93850 2.63808 -0.07424 +C 4.32504 1.85834 0.15985 +N 4.72886 3.26219 0.22451 +H 0.43216 0.26656 0.76417 +H 0.76226 -1.23073 -0.10588 +H 0.45850 0.25616 -1.01192 +H 2.84429 -0.32298 0.82090 +H 2.64880 -0.08762 -2.08830 +H 2.84376 -1.46568 -1.24929 +H 0.87235 2.47684 -0.18252 +H 2.24712 3.67657 0.01109 +H 4.87474 1.39161 -0.66458 +H 4.64452 1.37022 1.08751 +H 4.56607 3.67527 -0.69255 +H 5.73642 3.29857 0.36633 + +21 +-1932.33 +C 1.09338 -0.23948 0.13707 +C 2.61653 -0.09193 0.20021 +N 3.19677 -0.88010 -0.89617 +C 3.09589 1.38628 0.12297 +C 2.44825 2.24112 1.22499 +C 4.63690 1.46524 0.21623 +N 5.13535 2.83508 0.06345 +H 0.61595 0.18237 1.02635 +H 0.80080 -1.29507 0.09695 +H 0.67912 0.25904 -0.74589 +H 2.96553 -0.52921 1.14399 +H 2.83529 -0.54195 -1.78837 +H 2.88691 -1.84925 -0.82055 +H 2.78516 1.80397 -0.84511 +H 2.66669 1.83429 2.21837 +H 1.36139 2.28959 1.10585 +H 2.80663 3.27506 1.19697 +H 5.10448 0.85345 -0.56216 +H 4.97390 1.07632 1.18387 +H 4.87486 3.18254 -0.85898 +H 6.15488 2.81763 0.07999 + +21 +-1936.69 +C 0.83977 -0.11948 -0.00872 +C 2.36409 -0.02291 0.03625 +N 2.93212 -0.88505 -1.01911 +C 2.93822 1.44006 -0.05580 +C 2.40593 2.21559 -1.27211 +C 2.62945 2.22925 1.22623 +N 4.41172 1.35305 -0.21244 +H 0.37972 0.47389 0.78703 +H 0.51602 -1.15722 0.13394 +H 0.43335 0.22015 -0.96711 +H 2.69355 -0.45424 0.99080 +H 3.91995 -0.61135 -1.09228 +H 2.54215 -0.60782 -1.91913 +H 2.60834 1.69193 -2.21275 +H 2.86912 3.20733 -1.34426 +H 1.32481 2.37561 -1.20222 +H 3.00300 1.70868 2.11536 +H 1.55268 2.38018 1.35433 +H 3.09375 3.22238 1.20526 +H 4.80388 0.86956 0.59682 +H 4.81271 2.29088 -0.19941 + +17 +-1635.84 +C 0.99403 -0.04024 -0.01194 +C 2.52000 0.00000 0.00000 +N 3.05122 -0.70339 -1.16535 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +C 3.88132 3.84424 0.00000 +N 2.76713 4.77493 -0.12482 +H 0.58359 0.47157 0.86663 +H 0.62662 -1.07277 0.00382 +H 0.58027 0.45216 -0.90070 +H 2.87516 -0.51526 0.89944 +H 2.73495 -0.22635 -2.00812 +H 2.65277 -1.63883 -1.20281 +H 4.58336 4.00504 -0.82497 +H 4.41884 4.05603 0.93000 +H 2.31471 4.61930 -1.02305 +H 3.13207 5.72309 -0.14530 + +21 +-1935.47 +C 2.93193 -0.83616 1.38031 +C 2.62152 -0.23676 0.00950 +N 1.16947 -0.23293 -0.20070 +C 3.14935 1.20240 -0.14784 +C 4.67633 1.35821 -0.01517 +C 5.44782 0.56793 -1.06979 +N 5.01658 2.78104 -0.12979 +H 4.00977 -0.96146 1.52314 +H 2.47886 -1.82859 1.48661 +H 2.55187 -0.20395 2.19069 +H 3.05805 -0.87639 -0.76449 +H 0.72247 0.35959 0.49889 +H 0.79705 -1.16992 -0.05501 +H 2.66333 1.84453 0.60115 +H 2.83480 1.58644 -1.12925 +H 4.99521 1.03012 0.97868 +H 5.12611 0.82995 -2.08426 +H 5.30960 -0.50978 -0.93678 +H 6.52435 0.76214 -0.99729 +H 4.73000 3.13102 -1.04402 +H 6.02848 2.89853 -0.08872 + +19 +-1924.23 +C 1.00153 0.01566 -0.05964 +C 2.51731 -0.01396 0.05263 +C 3.07430 1.12290 0.90963 +C 4.48981 0.66281 1.23331 +C 4.32654 -0.82361 1.37668 +C 5.17133 -1.62509 2.03690 +C 3.04066 -1.28079 0.73873 +H 0.64257 -0.82212 -0.66648 +H 0.66670 0.94559 -0.53087 +H 0.52491 -0.05271 0.92496 +H 2.94713 0.05431 -0.95573 +H 2.49290 1.24216 1.83275 +H 3.06740 2.08138 0.38053 +H 5.16185 0.88378 0.39549 +H 4.87264 1.14307 2.13839 +H 4.98101 -2.68997 2.13097 +H 6.07068 -1.23405 2.50409 +H 3.20617 -2.07849 0.00829 +H 2.34764 -1.63412 1.50846 + +17 +-1659.04 +C 1.91302 -0.23679 1.42629 +C 2.29687 0.22371 0.02728 +N 2.89590 1.57598 0.06395 +C 2.08057 2.70616 0.04001 +C 0.74817 2.81095 -0.02749 +C 4.28071 1.62924 0.17900 +N 5.09463 2.62601 0.20087 +H 1.51606 -1.25573 1.39313 +H 1.14648 0.41066 1.86214 +H 2.77818 -0.22814 2.09589 +H 1.42207 0.19926 -0.63389 +H 3.00319 -0.49538 -0.40803 +H 2.63695 3.63774 0.09322 +H 0.09030 1.95226 -0.07524 +H 0.27809 3.78956 -0.03022 +H 4.73334 0.62537 0.26405 +H 4.58960 3.50572 0.10681 + +21 +-1920.21 +C 0.70935 -0.40838 0.34534 +C 1.96405 -0.18181 1.18627 +N 2.74415 1.00400 0.78478 +C 1.95644 2.23532 0.92290 +C 3.97930 1.13258 1.59330 +C 5.02390 0.02481 1.33703 +N 6.27259 0.28425 2.06073 +H 0.27238 -1.38303 0.58762 +H 0.94258 -0.40227 -0.72354 +H -0.05558 0.34773 0.54292 +H 2.57718 -1.08047 1.06117 +H 1.68391 -0.12676 2.24544 +H 1.10537 2.24166 0.23535 +H 2.55719 3.11171 0.65424 +H 1.58530 2.37419 1.94436 +H 3.73648 1.17420 2.66321 +H 4.45968 2.08762 1.34084 +H 5.24102 -0.04526 0.26559 +H 4.64511 -0.94788 1.66692 +H 6.68584 1.14908 1.71291 +H 6.94041 -0.45422 1.83913 + +19 +-1798.98 +C 2.63253 -0.49206 1.51064 +C 2.77575 0.00727 0.08137 +N 3.31017 1.36996 0.06244 +C 2.30878 2.43355 0.08659 +C 4.66470 1.65746 0.15806 +C 5.12060 3.10469 0.21490 +N 5.60899 0.77888 0.21782 +H 2.21298 -1.50229 1.51932 +H 1.96859 0.15802 2.08929 +H 3.59997 -0.52062 2.02124 +H 1.79693 -0.02730 -0.41379 +H 3.41159 -0.67188 -0.49796 +H 1.28629 2.04071 0.09151 +H 2.40878 3.06880 -0.79870 +H 2.42058 3.04879 0.98474 +H 4.70896 3.66394 -0.62950 +H 6.21259 3.16719 0.17113 +H 4.78442 3.55587 1.15268 +H 5.22928 -0.16365 0.18086 + +17 +-1659.76 +C 3.49202 -1.13559 0.22611 +C 3.28331 -0.04934 1.27598 +N 3.19513 1.30470 0.70670 +C 2.80799 2.26842 1.74077 +C 4.42138 1.74298 -0.00002 +C 5.66313 1.78180 0.80298 +N 6.63774 1.81183 1.43701 +H 3.39852 -2.12354 0.68932 +H 4.48650 -1.07972 -0.22662 +H 2.74204 -1.06684 -0.56881 +H 4.07055 -0.11751 2.03671 +H 2.33738 -0.27758 1.78394 +H 1.83387 2.00147 2.16600 +H 2.69405 3.27077 1.31301 +H 3.53369 2.32086 2.55996 +H 4.24254 2.74194 -0.41876 +H 4.58065 1.10449 -0.87667 + +19 +-1799.4 +C 1.49083 -0.34737 -0.17617 +C 2.56209 0.47976 -0.86797 +N 2.78605 1.73736 -0.15108 +C 1.96205 2.87174 -0.55937 +C 2.65911 3.67552 -1.64463 +C 3.72616 1.80755 0.84416 +N 4.09954 2.82018 1.53869 +H 1.33859 -1.29118 -0.70835 +H 0.53525 0.18595 -0.14993 +H 1.77417 -0.57791 0.85596 +H 2.26160 0.67796 -1.90375 +H 3.49362 -0.09620 -0.92464 +H 1.73493 3.51540 0.29771 +H 0.99240 2.52415 -0.93492 +H 3.63190 4.04589 -1.30448 +H 2.04677 4.53587 -1.93249 +H 2.82829 3.06590 -2.53891 +H 4.21169 0.83546 1.04747 +H 3.58843 3.65240 1.24957 + +15 +-1536.8 +C 2.65002 -0.61414 -1.63649 +C 2.66839 -0.28194 -0.15522 +N 3.26359 1.02460 0.06542 +C 4.60340 1.27091 0.23580 +C 5.19660 2.46935 0.29048 +C 6.59752 2.60824 0.48076 +N 7.74070 2.72962 0.63492 +H 2.17752 -1.58733 -1.80219 +H 3.66491 -0.65330 -2.04580 +H 2.09002 0.13881 -2.20116 +H 3.21268 -1.05428 0.40009 +H 1.64288 -0.27026 0.22939 +H 2.67703 1.82362 -0.16470 +H 5.19656 0.36141 0.34016 +H 4.61853 3.37948 0.19699 + +21 +-1929.11 +C 1.95821 0.36412 -1.77538 +C 3.29279 0.20888 -1.05845 +N 3.92911 1.51786 -0.91437 +C 5.16392 1.47732 -0.10305 +C 6.25963 0.60714 -0.72321 +C 5.70802 2.91840 0.09556 +N 4.67970 3.85660 0.56958 +H 1.48335 -0.61374 -1.90134 +H 2.09300 0.80368 -2.76901 +H 1.27319 1.00147 -1.20678 +H 3.92060 -0.46531 -1.64983 +H 3.12086 -0.24980 -0.07755 +H 3.28248 2.13550 -0.41840 +H 4.91784 1.07749 0.89039 +H 6.47346 0.90900 -1.75425 +H 5.98008 -0.45134 -0.72700 +H 7.18982 0.69015 -0.14970 +H 6.11620 3.30281 -0.84781 +H 6.52907 2.90068 0.82262 +H 4.03199 4.01654 -0.20230 +H 5.11993 4.75984 0.73923 + +17 +-1667.49 +C 1.04859 0.03147 0.26126 +C 2.54422 -0.10427 0.01743 +N 3.22600 1.11024 0.46482 +C 4.68612 1.05164 0.24246 +C 5.25018 2.45545 0.47005 +C 5.38573 0.08933 1.12874 +N 5.92193 -0.66740 1.83010 +H 0.52682 -0.86480 -0.08945 +H 0.63574 0.89298 -0.27450 +H 0.82987 0.15290 1.32764 +H 2.71518 -0.26035 -1.05369 +H 2.91069 -0.98606 0.55424 +H 3.04048 1.26468 1.45703 +H 4.88008 0.78381 -0.80367 +H 5.09411 2.79399 1.50147 +H 4.77861 3.18250 -0.20087 +H 6.32908 2.47785 0.27702 + +21 +-1929.24 +C 1.08692 -0.13765 -0.03213 +C 2.60547 -0.05937 -0.01456 +N 3.02469 1.34097 0.02760 +C 4.49316 1.44894 -0.00080 +C 4.97316 2.92292 0.03910 +C 4.64635 3.65769 -1.26288 +N 4.37232 3.64781 1.17389 +H 0.76406 -1.18317 -0.05785 +H 0.67650 0.36333 -0.91541 +H 0.65338 0.32769 0.85924 +H 2.99537 -0.54774 -0.91491 +H 2.98590 -0.60083 0.85945 +H 2.70976 1.75509 0.90664 +H 4.88885 0.96871 -0.90385 +H 4.91216 0.92195 0.86616 +H 6.06112 2.92089 0.17370 +H 3.56649 3.72295 -1.43657 +H 5.09413 3.14232 -2.11916 +H 5.04454 4.67833 -1.24543 +H 3.37418 3.74971 0.98459 +H 4.73925 4.59925 1.18743 + +17 +-1667.61 +C 1.08603 -0.28808 0.08855 +C 2.60662 -0.25840 0.07217 +N 3.07788 1.12768 0.08921 +C 4.54514 1.18176 0.07761 +C 5.03809 2.63034 0.03636 +C 6.50557 2.67126 0.02521 +N 7.66592 2.69860 0.02319 +H 0.72957 -1.32313 0.06466 +H 0.67053 0.23138 -0.78179 +H 0.68858 0.18412 0.99291 +H 2.96193 -0.76901 -0.82978 +H 2.98532 -0.80289 0.94528 +H 2.71655 1.59312 0.92264 +H 4.92744 0.64733 -0.80203 +H 4.94445 0.67941 0.96739 +H 4.66437 3.17924 0.90946 +H 4.64901 3.13575 -0.85467 + +19 +-1928.18 +C 0.96987 0.00434 -0.04656 +C 2.49350 -0.00842 -0.01755 +C 3.05987 -1.26623 0.65659 +C 3.38356 -0.86888 2.09798 +C 3.52389 0.61825 2.00510 +C 4.10796 1.40713 3.12078 +C 3.03823 1.08753 0.84808 +H 0.59116 -0.81976 -0.66028 +H 0.59573 0.94134 -0.47306 +H 0.54220 -0.10157 0.95695 +H 2.88201 0.07692 -1.03845 +H 3.98810 -1.56248 0.14889 +H 2.38303 -2.12600 0.61017 +H 4.30354 -1.35355 2.43808 +H 2.56680 -1.13302 2.77775 +H 4.13091 2.47703 2.88853 +H 5.13446 1.08370 3.31956 +H 3.51789 1.27206 4.03255 +H 3.00991 2.13211 0.56810 + +21 +-1921.53 +C 1.02496 -0.05193 -0.01439 +C 2.54468 -0.03915 0.04134 +N 3.03360 1.33841 -0.02358 +C 4.50090 1.37284 0.02856 +C 5.02298 2.82264 -0.00636 +N 6.49042 2.84640 0.03935 +C 6.98854 4.21564 0.03571 +H 0.65582 -1.08115 0.03423 +H 0.65953 0.39379 -0.94543 +H 0.59141 0.50132 0.82524 +H 2.93601 -0.62093 -0.80101 +H 2.87328 -0.51972 0.97026 +H 2.65783 1.86689 0.76424 +H 4.91001 0.82282 -0.82788 +H 4.85480 0.88416 0.94495 +H 4.61814 3.37016 0.85386 +H 4.66840 3.31688 -0.91947 +H 6.85576 2.35717 -0.77801 +H 6.64083 4.76523 0.91630 +H 6.68199 4.75310 -0.86744 +H 8.08252 4.20466 0.06602 + +19 +-1803.75 +C 2.34421 -0.31622 -0.29117 +C 3.86008 -0.41403 -0.33362 +N 4.41174 0.88264 0.04281 +C 5.69474 1.03200 0.09695 +C 6.67062 -0.08995 -0.20422 +N 6.24871 2.24280 0.44383 +C 5.46022 3.32042 0.99608 +H 1.89121 -1.26878 -0.58162 +H 1.98300 0.45957 -0.97421 +H 1.99730 -0.06265 0.71588 +H 4.16654 -0.68826 -1.34911 +H 4.18318 -1.19637 0.36200 +H 6.54249 -0.89340 0.52616 +H 7.70370 0.26486 -0.14966 +H 6.49557 -0.47815 -1.21083 +H 7.22819 2.25098 0.70197 +H 4.60892 3.56159 0.35100 +H 6.07700 4.21945 1.08502 +H 5.09278 3.05702 1.99251 + +19 +-1793.06 +C 2.18078 -0.02479 1.64270 +C 2.46284 0.21239 0.16777 +N 3.01752 1.54384 -0.05320 +C 2.08512 2.66279 -0.03251 +C 4.36678 1.78215 0.06340 +N 4.93089 2.93818 0.07096 +C 6.38217 2.86783 0.19981 +H 1.79522 -1.03711 1.79673 +H 1.43623 0.68231 2.02130 +H 3.08907 0.09055 2.24325 +H 1.53969 0.08799 -0.41065 +H 3.15914 -0.55166 -0.20004 +H 1.08532 2.35369 -0.35510 +H 2.41139 3.45752 -0.71113 +H 2.00729 3.07408 0.97861 +H 4.95546 0.84988 0.14978 +H 6.77946 3.87876 0.33491 +H 6.83639 2.44837 -0.70442 +H 6.68536 2.27505 1.07026 + +19 +-1763.37 +C 2.67829 -0.59025 -0.02029 +C 1.60989 0.46907 0.22682 +N 2.17274 1.65282 0.91446 +C 1.21222 2.77611 0.81911 +C 1.36734 3.52680 -0.49771 +N 2.62385 1.39336 2.17638 +C 3.67569 2.08046 2.47758 +H 2.24502 -1.43878 -0.55984 +H 3.09666 -0.97091 0.91682 +H 3.49693 -0.18857 -0.62669 +H 0.79372 0.03705 0.81957 +H 1.19423 0.74481 -0.74844 +H 1.40653 3.49661 1.62396 +H 0.17932 2.43433 0.95784 +H 2.38998 3.90265 -0.61428 +H 0.69092 4.38792 -0.51939 +H 1.13309 2.89862 -1.36227 +H 4.13617 1.96220 3.47052 +H 4.15702 2.79643 1.78774 + +19 +-1777.96 +C 2.78612 -1.29139 0.96078 +C 2.46016 -0.23912 -0.10243 +N 0.99897 -0.06887 -0.17785 +C 3.14444 1.11971 0.18775 +N 4.61129 0.99434 0.21181 +C 5.26412 1.48976 -0.99644 +C 5.29061 2.28496 0.28283 +H 3.85874 -1.51568 0.98040 +H 2.26391 -2.23251 0.75551 +H 2.49332 -0.95391 1.96078 +H 2.80080 -0.60676 -1.07783 +H 0.64406 0.20823 0.73736 +H 0.56892 -0.97160 -0.37832 +H 2.81355 1.48565 1.16916 +H 2.80016 1.85868 -0.54997 +H 4.65420 1.84734 -1.81735 +H 6.16916 0.97101 -1.29015 +H 6.20980 2.29913 0.85451 +H 4.68986 3.18318 0.34912 + +17 +-1637.22 +C 2.09603 -0.11028 -1.34101 +C 3.10877 0.11998 -0.23244 +N 3.52634 1.52258 -0.27298 +C 4.36430 1.82700 0.65905 +N 4.96567 3.04602 0.91985 +C 5.30769 3.87397 -0.24849 +C 4.16709 4.24924 0.63297 +H 1.76993 -1.15447 -1.35036 +H 2.52720 0.12526 -2.31910 +H 1.21530 0.52459 -1.20234 +H 3.96958 -0.54161 -0.38621 +H 2.64812 -0.12086 0.73307 +H 4.70679 1.07665 1.39522 +H 5.10479 3.42655 -1.21225 +H 6.24866 4.39173 -0.13376 +H 4.30828 5.03035 1.36553 +H 3.15622 4.06850 0.29297 + +13 +-1364.49 +C 0.80515 0.10119 0.06737 +C 2.13804 -0.01125 0.02197 +N 2.89736 -1.15589 -0.01407 +C 2.51557 -2.45929 -0.00813 +N 3.29842 -3.47980 -0.04862 +C 2.93095 1.17428 0.00600 +C 3.60285 2.17033 -0.00762 +H 0.32129 1.07323 0.09219 +H 0.15285 -0.76373 0.08066 +H 3.89480 -0.98344 -0.05149 +H 1.42677 -2.62246 0.03643 +H 4.27436 -3.17982 -0.08787 +H 4.19297 3.05739 -0.01875 + +15 +-1523.09 +C 1.13507 -0.50772 0.07381 +C 2.46147 -0.34562 0.06251 +N 3.13094 0.84857 -0.01771 +C 4.47814 1.13561 -0.04364 +N 5.41748 0.23759 -0.03022 +C 4.98656 2.54249 -0.09411 +C 4.22809 3.64498 -0.09791 +H 0.70301 -1.50135 0.14271 +H 0.45088 0.33134 0.01553 +H 3.09453 -1.22620 0.12549 +H 2.51216 1.64842 -0.06228 +H 5.00229 -0.69196 -0.00217 +H 6.07021 2.62755 -0.12640 +H 3.14700 3.63515 -0.06282 +H 4.70407 4.62102 -0.13487 + +13 +-1362.47 +C 1.09630 -0.09098 -0.02333 +C 2.40388 -0.24689 0.20147 +N 3.38474 0.68033 -0.02905 +C 4.72950 0.59707 0.17276 +N 5.46511 -0.34822 0.62733 +C 5.52322 1.74938 -0.16771 +C 6.18139 2.71382 -0.45347 +H 0.39996 -0.89471 0.19592 +H 0.68619 0.82849 -0.42659 +H 2.76236 -1.18994 0.60723 +H 3.05349 1.56168 -0.40792 +H 4.87705 -1.14851 0.85916 +H 6.78121 3.55782 -0.70053 + +19 +-1790.09 +C 0.94724 0.05575 0.05160 +C 2.48042 -0.06934 0.00221 +N 2.88969 -0.93178 1.12903 +C 2.93147 -0.74914 -1.33531 +N 2.48565 -2.14618 -1.44759 +C 3.08676 1.32030 0.08766 +C 3.90310 1.82250 1.02657 +H 0.56950 0.62603 -0.80497 +H 0.61541 0.57100 0.96166 +H 0.45663 -0.92426 0.03426 +H 2.58393 -0.49947 1.99889 +H 3.90621 -0.97357 1.15590 +H 4.02777 -0.73910 -1.39198 +H 2.55808 -0.18962 -2.20060 +H 2.54800 -2.54590 -0.50520 +H 3.13958 -2.66568 -2.02862 +H 2.80713 1.98657 -0.73081 +H 4.23832 1.25039 1.88422 +H 4.25652 2.84724 0.95428 + +19 +-1927.95 +C 0.94400 0.06336 -0.11594 +C 2.44538 -0.03557 0.16420 +C 3.18574 1.24780 -0.26017 +C 3.50398 1.26541 -1.75379 +C 4.33971 0.04964 -2.16040 +C 3.86870 -1.22680 -1.52921 +C 3.01054 -1.26690 -0.49923 +H 0.51141 0.92862 0.39728 +H 0.42043 -0.82927 0.24361 +H 0.73439 0.16516 -1.18565 +H 2.57387 -0.14662 1.24888 +H 2.60107 2.13541 0.00800 +H 4.12800 1.31616 0.29903 +H 4.04461 2.18348 -2.01053 +H 2.57076 1.27921 -2.33061 +H 5.38669 0.20893 -1.87649 +H 4.31524 -0.05163 -3.25174 +H 4.25470 -2.15557 -1.94160 +H 2.70396 -2.23061 -0.09908 + +17 +-1634.77 +C 0.99098 -0.01607 0.07042 +C 2.52000 0.00000 0.00000 +N 3.04822 -0.69977 1.17988 +C 3.00421 -0.74768 -1.28927 +N 4.46545 -0.97428 -1.32491 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +H 0.54829 0.48839 -0.79819 +H 0.61996 0.49872 0.96661 +H 0.59977 -1.04101 0.09082 +H 3.08723 -0.05676 1.96728 +H 4.01540 -0.95178 0.95584 +H 2.71527 -0.18410 -2.18489 +H 2.51826 -1.72889 -1.35025 +H 4.93426 -0.06803 -1.32506 +H 4.70499 -1.41936 -2.20943 +H 3.75318 3.48838 0.00550 + +19 +-1788.97 +C 3.12189 -1.33991 -0.67964 +C 2.52322 -0.22532 0.17847 +N 2.37974 -0.67056 1.58283 +C 3.31709 1.12265 0.06569 +N 2.72928 2.11775 0.97743 +C 4.77803 1.00232 0.41806 +C 5.78421 1.09051 -0.46354 +H 3.21719 -1.01330 -1.72023 +H 2.47703 -2.22540 -0.66935 +H 4.11088 -1.64667 -0.32542 +H 1.50593 -0.03556 -0.18910 +H 3.31103 -0.85529 1.96036 +H 1.89584 -1.56819 1.59997 +H 3.21614 1.50025 -0.95980 +H 2.52347 1.60817 1.84431 +H 1.80469 2.36128 0.62545 +H 5.01960 0.85395 1.46778 +H 5.60557 1.25281 -1.51987 +H 6.81576 1.01078 -0.13280 + +17 +-1630.2 +C 0.95650 -0.12953 -0.00796 +C 2.48797 -0.06556 -0.04238 +N 2.94439 -0.81141 -1.23085 +C 3.02116 1.41383 -0.01242 +N 2.54287 2.18638 1.13775 +C 4.49741 1.44686 0.01729 +C 5.69819 1.47987 0.04270 +H 0.56234 0.26713 0.93289 +H 0.60284 -1.16438 -0.08429 +H 0.51423 0.43997 -0.83287 +H 2.87249 -0.59669 0.83810 +H 2.61536 -0.35190 -2.07896 +H 2.54272 -1.74757 -1.23121 +H 2.67926 1.92704 -0.92005 +H 2.83711 1.71742 1.99268 +H 1.52761 2.20966 1.14612 +H 6.76263 1.50894 0.06303 + +21 +-1922.02 +C 2.83381 -0.68845 1.36354 +C 2.55654 -0.17294 -0.04939 +N 1.10338 -0.16870 -0.28844 +C 3.13868 1.24864 -0.27966 +N 4.59577 1.37905 -0.05815 +C 5.36267 0.61618 -1.04604 +C 4.98210 2.79191 -0.11999 +H 3.90956 -0.77513 1.54920 +H 2.39883 -1.68390 1.51001 +H 2.41198 -0.02127 2.12393 +H 2.99526 -0.86913 -0.77221 +H 0.64979 0.42512 0.40617 +H 0.73625 -1.10711 -0.13112 +H 2.62371 1.93028 0.41171 +H 2.88278 1.58396 -1.29455 +H 5.18771 -0.45837 -0.93813 +H 6.43791 0.76221 -0.89270 +H 5.12100 0.90871 -2.07378 +H 4.45657 3.36936 0.64854 +H 4.76530 3.23781 -1.09709 +H 6.05241 2.90708 0.08268 + +17 +-1658.75 +C 0.95133 0.02249 0.35285 +C 2.28783 0.44935 -0.25354 +N 2.30148 0.11669 -1.66449 +C 2.58770 -1.12296 -2.13014 +N 2.33953 -1.54421 -3.31625 +C 2.60390 1.92091 -0.16974 +C 1.83169 2.90576 0.31148 +H 0.90096 0.27595 1.41692 +H 0.81522 -1.06075 0.26295 +H 0.10521 0.49711 -0.15654 +H 3.09292 -0.08670 0.26579 +H 1.73136 0.71481 -2.24948 +H 3.07404 -1.78744 -1.39548 +H 1.90239 -0.79902 -3.86153 +H 3.59328 2.19327 -0.54057 +H 0.83707 2.73160 0.70799 +H 2.19003 3.93142 0.31955 + +15 +-1501.13 +C 1.06183 -0.06337 0.44396 +C 2.52000 0.00000 0.00000 +N 2.64462 -0.54402 -1.33671 +C 2.79620 -1.86079 -1.60363 +N 2.73992 -2.39076 -2.77063 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +H 0.93908 0.34814 1.45240 +H 0.70045 -1.09783 0.45625 +H 0.40945 0.50567 -0.22954 +H 3.12537 -0.59251 0.69693 +H 2.37217 0.07512 -2.08901 +H 2.98380 -2.49130 -0.71754 +H 2.57472 -1.66552 -3.47091 +H 3.76000 3.48617 -0.00119 + +19 +-1793.48 +C 3.23903 -1.26555 -1.03409 +C 3.24412 -0.18223 0.02973 +N 4.11642 0.90391 -0.42013 +C 4.19459 1.87240 0.42409 +N 4.93866 3.01879 0.27261 +C 4.70089 4.16444 1.13465 +C 5.54673 3.30568 -1.01989 +H 2.59040 -2.09402 -0.73383 +H 4.24804 -1.65925 -1.19572 +H 2.87665 -0.87324 -1.99008 +H 3.60797 -0.60487 0.97378 +H 2.22080 0.18201 0.17918 +H 3.64139 1.85104 1.38186 +H 4.53840 3.84905 2.17078 +H 3.81884 4.71808 0.79721 +H 5.55997 4.84334 1.13350 +H 6.05956 2.42430 -1.41970 +H 6.29521 4.10077 -0.93541 +H 4.78404 3.62556 -1.73739 + +17 +-1662.14 +C 1.86073 -0.64716 -0.01203 +C 3.34543 -0.33233 0.03495 +N 3.52143 1.10674 -0.17658 +C 4.75480 1.47074 -0.13102 +N 5.16305 2.75789 -0.29819 +C 6.42986 3.26936 -0.27221 +C 6.77579 4.54757 -0.44424 +H 1.69083 -1.71590 0.14974 +H 1.43375 -0.37355 -0.98253 +H 1.31855 -0.09133 0.76010 +H 3.86071 -0.90226 -0.74728 +H 3.74720 -0.63173 1.01022 +H 5.58466 0.76219 0.04854 +H 4.40989 3.41718 -0.46392 +H 7.20174 2.52368 -0.09007 +H 6.03763 5.32072 -0.62807 +H 7.81796 4.84798 -0.40399 + +19 +-1769.91 +C 0.89454 -0.65963 0.94421 +C 0.87995 0.64765 0.15941 +N 1.92811 1.57851 0.62971 +C 2.00883 2.69690 -0.32738 +N 1.79473 1.96011 1.93225 +C 2.93296 2.14534 2.52126 +C 2.98768 2.57491 3.95320 +H 0.15260 -1.35128 0.53180 +H 0.64990 -0.49986 1.99923 +H 1.87487 -1.14406 0.88597 +H -0.11102 1.11186 0.23806 +H 1.04788 0.39891 -0.89587 +H 2.21803 2.33470 -1.33980 +H 2.83002 3.37033 -0.05819 +H 1.08149 3.28022 -0.34154 +H 3.90057 2.00377 2.00680 +H 1.98426 2.65498 4.37799 +H 3.49024 3.54386 4.01194 +H 3.57015 1.84386 4.51963 + +19 +-1801.31 +C 1.14682 0.72807 -0.68782 +C 2.43369 1.19089 -0.02649 +N 3.57314 0.63066 -0.72725 +C 4.82942 1.14600 -0.58802 +N 5.12885 2.25680 -0.01548 +C 6.56041 2.55841 -0.05049 +C 6.79884 3.84011 0.72788 +H 0.27998 1.16256 -0.18157 +H 1.05482 -0.36227 -0.65096 +H 1.11726 1.03100 -1.73977 +H 2.45082 0.86905 1.02085 +H 2.46642 2.28623 -0.04531 +H 3.50985 -0.35722 -0.94470 +H 5.59389 0.49186 -1.04646 +H 6.89513 2.69711 -1.08550 +H 7.14325 1.74689 0.40118 +H 6.21827 4.66796 0.30689 +H 7.85795 4.11354 0.70081 +H 6.50031 3.72176 1.77471 + +17 +-1752.67 +C 1.68268 -0.67302 -0.90114 +C 1.89974 0.45981 -0.22263 +C 3.18666 1.15437 -0.11591 +C 3.65305 1.99534 -1.27291 +C 3.19509 2.66268 -0.00377 +C 4.19901 3.31071 0.84621 +C 4.29559 3.18594 2.17595 +H 0.69863 -1.12988 -0.92524 +H 2.48384 -1.16559 -1.44401 +H 1.06013 0.90343 0.31040 +H 3.94614 0.60286 0.43157 +H 3.01600 2.08410 -2.14612 +H 4.71129 1.97691 -1.50849 +H 2.24583 3.18880 -0.04668 +H 4.91282 3.96030 0.34187 +H 3.60781 2.55761 2.73348 +H 5.06776 3.70848 2.73067 + +19 +-1809.36 +C 1.38615 -0.35747 -0.70021 +C 2.80151 -0.27731 -0.15490 +N 3.29863 1.07727 -0.27195 +C 4.60173 1.47219 -0.12313 +N 5.60999 0.67876 0.00026 +C 4.88206 2.96496 -0.09172 +C 4.93405 3.47092 1.33766 +H 1.01396 -1.38446 -0.64648 +H 1.35234 -0.03478 -1.74595 +H 0.70718 0.28395 -0.12996 +H 3.43343 -0.96865 -0.72320 +H 2.81516 -0.58762 0.89662 +H 2.59862 1.80309 -0.14800 +H 5.30214 -0.29176 -0.03932 +H 4.10198 3.49519 -0.65057 +H 5.83767 3.15776 -0.59322 +H 3.98492 3.29212 1.85275 +H 5.13705 4.54602 1.35350 +H 5.72175 2.96549 1.90534 + +17 +-1663.75 +C 1.87148 -0.54257 -0.50890 +C 3.29708 -0.35498 -0.01704 +N 3.94448 0.70757 -0.76532 +C 5.24135 1.11286 -0.56403 +N 6.14911 0.34026 -0.05511 +C 5.71584 2.48247 -0.92154 +C 4.97837 3.41846 -1.53097 +H 1.37515 -1.33830 0.05535 +H 1.85620 -0.81357 -1.57012 +H 1.28785 0.37646 -0.38936 +H 3.83685 -1.29936 -0.14249 +H 3.28724 -0.10283 1.04888 +H 3.30948 1.45848 -1.00867 +H 5.75472 -0.58182 0.12189 +H 6.74950 2.68716 -0.65548 +H 3.95250 3.26592 -1.83824 +H 5.41768 4.38625 -1.75366 + +15 +-1503.76 +C 1.52491 0.33867 0.45479 +C 2.82100 0.01024 -0.26596 +N 3.84186 0.97497 0.08334 +C 5.11545 0.91126 -0.38262 +N 5.78029 -0.07386 -0.85372 +C 5.89516 2.11993 -0.37616 +C 6.53852 3.13467 -0.37151 +H 0.74881 -0.38763 0.19419 +H 1.16447 1.33628 0.18160 +H 1.66347 0.31877 1.54096 +H 2.65245 0.02473 -1.34804 +H 3.14105 -0.99888 0.01525 +H 3.50069 1.91945 0.23436 +H 5.20498 -0.91472 -0.82121 +H 7.12200 4.02491 -0.37483 + +12 +-1270.57 +C 0.74117 0.09859 0.06058 +C 2.07798 -0.00723 0.02450 +N 2.83135 -1.16619 0.00187 +C 2.43668 -2.46557 0.01296 +N 3.20945 -3.49270 -0.01260 +C 2.87113 1.19035 0.00523 +N 3.54467 2.13417 -0.01131 +H 0.24934 1.06821 0.07549 +H 0.09085 -0.76836 0.07608 +H 3.83454 -1.01083 -0.02801 +H 1.34607 -2.61962 0.04768 +H 4.19199 -3.21364 -0.04394 + +12 +-1268.25 +C 1.17595 -0.32165 -0.22767 +C 2.43285 -0.43207 0.21152 +N 3.43720 0.48271 0.03364 +C 4.74411 0.44763 0.44839 +N 5.37551 -0.45436 1.11538 +C 5.59223 1.58366 0.10658 +N 6.20214 2.52394 -0.20428 +H 0.45207 -1.10775 -0.03220 +H 0.83171 0.54182 -0.78724 +H 2.71897 -1.32201 0.76748 +H 3.15845 1.31117 -0.48761 +H 4.74372 -1.22680 1.33109 + +14 +-1408.81 +C 1.08405 -0.05885 0.51787 +C 2.52000 0.00000 0.00000 +N 2.56770 -0.58475 -1.33601 +C 2.71118 -1.91021 -1.56915 +N 2.57255 -2.48093 -2.70784 +C 3.00202 1.36117 0.00000 +N 3.38623 2.44616 0.00000 +H 1.01116 0.36006 1.52804 +H 0.72220 -1.09253 0.55536 +H 0.40073 0.50649 -0.12748 +H 3.15330 -0.59164 0.67267 +H 2.23763 0.00232 -2.09325 +H 2.96979 -2.50904 -0.67872 +H 2.34801 -1.79088 -3.42668 + +14 +-1410.34 +C 1.07406 -0.84187 -0.12695 +C 2.23905 0.05474 0.25657 +N 1.82746 1.44403 0.22479 +C 2.67983 2.49012 0.45643 +N 3.96142 2.51679 0.35622 +C 2.11947 3.77194 0.87527 +N 1.60264 4.75606 1.21702 +H 1.37799 -1.89325 -0.10295 +H 0.71715 -0.61076 -1.13641 +H 0.23347 -0.71341 0.56296 +H 3.06335 -0.11459 -0.44381 +H 2.58659 -0.20450 1.26233 +H 0.86717 1.60433 0.52172 +H 4.30110 1.60921 0.03703 + +17 +-1628.75 +C 1.73943 0.85965 -1.70672 +C 2.68889 0.86839 -0.54968 +N 3.96520 0.90728 -0.74682 +N 4.64649 0.90845 0.41669 +C 5.91006 0.20614 0.16757 +C 5.85634 1.70391 0.19869 +C 6.43417 2.45465 1.34700 +H 1.13027 -0.04629 -1.65718 +H 2.27866 0.88895 -2.65664 +H 1.08116 1.72876 -1.63037 +H 2.23882 0.84027 0.46072 +H 6.04047 -0.28982 -0.78680 +H 6.31842 -0.32270 1.01847 +H 5.95288 2.24566 -0.73532 +H 6.32308 1.91723 2.29528 +H 5.94182 3.42730 1.44838 +H 7.50178 2.63099 1.18093 + +17 +-1620.97 +C 1.51728 2.68586 0.09215 +C 2.71756 1.93245 0.57256 +N 3.77629 1.84380 -0.16319 +N 4.75588 1.12379 0.44672 +C 6.00007 1.89044 0.76166 +C 6.58616 1.44147 -0.58229 +C 5.58158 0.28692 -0.47527 +H 0.65473 2.01435 0.09212 +H 1.67782 3.07835 -0.91520 +H 1.31882 3.51082 0.78083 +H 2.64547 1.47275 1.57541 +H 6.53380 1.49800 1.63563 +H 5.87543 2.97077 0.88832 +H 6.39116 2.13195 -1.41092 +H 7.64308 1.16537 -0.58126 +H 5.09893 -0.01006 -1.41200 +H 5.98433 -0.61160 0.00743 + +17 +-1656.51 +C 1.19971 0.14436 0.53106 +C 2.60134 0.20730 -0.04452 +N 3.01411 -0.77743 -0.78008 +N 3.37465 1.30874 0.25362 +C 2.81715 2.61248 0.02443 +C 4.21470 3.06280 -0.40181 +C 4.52613 1.57522 -0.56611 +H 1.11156 0.78854 1.41023 +H 0.95963 -0.88163 0.82486 +H 0.48689 0.47273 -0.23065 +H 2.28612 -1.49331 -0.86620 +H 2.42418 3.07691 0.93176 +H 2.07130 2.63884 -0.77751 +H 4.26224 3.66217 -1.31451 +H 4.78832 3.55701 0.39010 +H 4.44187 1.22125 -1.59914 +H 5.45951 1.23030 -0.11559 + +15 +-1599.99 +C 1.89685 -0.64197 -1.11833 +C 2.06157 0.33536 -0.21763 +C 3.21805 1.23255 -0.12965 +C 3.47753 2.20656 -1.24748 +C 2.97616 2.71138 0.07835 +C 3.87654 3.44414 0.92075 +C 4.62757 4.05906 1.62641 +H 1.01106 -1.26854 -1.10555 +H 2.64243 -0.83402 -1.88334 +H 1.28441 0.47328 0.53281 +H 4.08583 0.79166 0.35326 +H 2.79304 2.23870 -2.08767 +H 4.51009 2.39331 -1.52120 +H 1.94472 3.05385 0.10145 +H 5.29470 4.60514 2.25282 + +17 +-1631.65 +C 1.94857 -0.70944 1.31175 +C 2.90749 -0.07837 0.35143 +N 3.63444 0.92831 0.71429 +N 4.45447 1.37408 -0.26464 +C 5.16588 2.53453 0.28285 +C 5.77056 3.53258 -0.66631 +C 4.56631 3.90702 0.14776 +H 2.24934 -1.74653 1.47985 +H 0.94899 -0.70201 0.87025 +H 1.93495 -0.17220 2.26289 +H 2.96048 -0.52064 -0.66043 +H 5.12576 0.65727 -0.55113 +H 5.72823 2.33584 1.19319 +H 5.63093 3.38697 -1.73086 +H 6.72270 3.97325 -0.39612 +H 4.69706 4.59279 0.97580 +H 3.61166 3.99506 -0.35724 + +17 +-1661.76 +C 4.26046 -1.97134 1.14057 +C 3.19237 -0.99437 0.71145 +N 1.94414 -1.21474 0.98694 +N 3.51188 0.14198 0.01835 +C 4.80917 0.78357 0.19593 +C 6.01953 0.34628 -0.57846 +C 5.36670 1.66035 -0.89088 +H 4.82633 -2.29855 0.26377 +H 3.82042 -2.85059 1.61881 +H 4.93893 -1.49009 1.84995 +H 1.83918 -2.09572 1.50035 +H 2.69554 0.73997 -0.08352 +H 4.96352 1.13124 1.21503 +H 5.90774 -0.45612 -1.29809 +H 6.97586 0.35973 -0.06935 +H 5.88172 2.56715 -0.59720 +H 4.81815 1.74016 -1.82223 + +17 +-1636.38 +C 0.93917 0.19350 -0.46333 +C 2.38412 0.05138 -0.06726 +N 3.01019 -1.05983 0.18342 +N 2.26748 -2.18701 0.09839 +C 3.18288 1.30043 0.02507 +C 2.78700 2.39169 0.99243 +C 4.02100 1.58123 1.25092 +H 0.70357 1.23185 -0.71154 +H 0.30069 -0.12378 0.36604 +H 0.73035 -0.42703 -1.33934 +H 2.88966 -2.99832 0.13688 +H 1.66789 -2.28231 0.92177 +H 3.60422 1.61360 -0.92537 +H 1.93616 2.23066 1.64460 +H 2.91265 3.41990 0.67314 +H 4.98623 2.05092 1.10221 +H 4.00148 0.86107 2.06166 + +17 +-1654. +C 0.94242 0.99630 0.55561 +C 2.42242 0.84175 0.41011 +N 3.18531 1.87558 0.27305 +N 4.51582 1.48913 0.15449 +C 5.33364 2.48752 -0.00267 +C 4.90954 3.93621 -0.04863 +C 6.80593 2.19108 -0.12100 +H 0.63202 0.55304 1.50511 +H 0.44903 0.45977 -0.25874 +H 0.65336 2.04992 0.52978 +H 2.82277 -0.18747 0.42485 +H 4.12480 4.07545 -0.79620 +H 5.75867 4.57042 -0.31570 +H 4.54070 4.23746 0.93500 +H 6.98927 1.11387 -0.08025 +H 7.33814 2.67624 0.70155 +H 7.17831 2.58144 -1.07160 + +15 +-1508.75 +C 1.46399 3.20501 -0.58698 +C 2.67943 2.45236 -0.14855 +N 3.86290 2.85716 -0.47480 +N 4.83235 2.00174 0.04281 +C 6.01776 2.39957 -0.28769 +C 7.22471 1.66364 0.13741 +C 8.43881 2.09594 -0.21886 +H 0.90089 3.51323 0.29735 +H 0.83622 2.54288 -1.18839 +H 1.73816 4.08502 -1.17371 +H 2.51466 1.54432 0.45908 +H 6.18040 3.30560 -0.90133 +H 7.07566 0.77519 0.73950 +H 8.58455 2.98644 -0.82226 +H 9.32649 1.55477 0.09371 + +13 +-1345.67 +C 0.89329 0.08175 -0.07054 +C 2.38846 0.07177 -0.06927 +N 3.05790 1.06234 0.42381 +N 4.42756 0.82906 0.31403 +C 5.09661 1.81256 0.80351 +C 6.51444 1.61294 0.71059 +C 7.70297 1.45142 0.63558 +H 0.53349 -0.78502 0.48968 +H 0.54011 0.00290 -1.10186 +H 0.50658 0.99823 0.38158 +H 2.88428 -0.81379 -0.50554 +H 4.68389 2.72760 1.25464 +H 8.75567 1.29926 0.56463 + +19 +-1781.68 +C 1.87839 2.21233 1.93305 +C 3.30090 1.81632 1.68731 +N 4.08502 2.57635 0.99279 +N 5.34195 2.08484 0.86666 +C 6.30010 2.93780 0.14675 +C 6.53771 4.24801 0.89739 +C 7.61720 2.17931 -0.01811 +H 1.22085 1.44723 1.51384 +H 1.65667 3.17937 1.47645 +H 1.70962 2.26719 3.01110 +H 3.63366 0.85819 2.12810 +H 5.33468 1.15865 0.43221 +H 5.90348 3.16159 -0.85134 +H 6.92110 4.06742 1.90813 +H 5.61461 4.83093 0.98444 +H 7.26808 4.86865 0.36729 +H 8.05738 1.92236 0.95214 +H 8.34591 2.78534 -0.56757 +H 7.46996 1.25013 -0.57983 + +17 +-1634.06 +C 3.95084 -1.91206 -1.15597 +C 4.18158 -0.43328 -1.12058 +N 5.22030 0.05614 -0.52439 +N 5.27779 1.41115 -0.57014 +C 6.46337 2.01439 0.04119 +C 6.42102 3.50385 -0.12975 +C 6.40550 4.38516 0.88044 +H 2.98748 -2.12944 -0.68840 +H 4.74442 -2.44545 -0.62763 +H 3.91660 -2.23989 -2.19756 +H 3.42902 0.19917 -1.62586 +H 4.45468 1.83319 -0.13401 +H 7.36798 1.63245 -0.44719 +H 6.51673 1.74008 1.10165 +H 6.41747 3.87083 -1.15298 +H 6.41646 4.06422 1.91756 +H 6.38280 5.45209 0.68429 + +15 +-1476.28 +C 1.66177 0.52358 -2.00526 +C 2.74279 0.72276 -0.98913 +N 3.74227 1.50597 -1.23586 +N 4.63586 1.57425 -0.21720 +C 5.75336 2.50201 -0.40702 +C 6.63031 2.47894 0.77178 +C 7.35034 2.46218 1.73425 +H 1.62199 -0.53455 -2.27545 +H 1.84777 1.12462 -2.89843 +H 0.70402 0.80836 -1.56266 +H 2.63615 0.17215 -0.03645 +H 5.02316 0.65561 0.00900 +H 5.36960 3.51651 -0.56177 +H 6.32385 2.21975 -1.29912 +H 7.98574 2.45164 2.58947 + +17 +-1664.72 +C 1.16192 -1.14026 0.26475 +C 2.41514 -0.76310 -0.48877 +N 2.49612 -1.00344 -1.75711 +N 3.42124 -0.14850 0.20372 +C 4.55670 0.43819 -0.47043 +C 5.47862 0.97375 0.58372 +C 5.80472 2.26667 0.72522 +H 1.35090 -1.16733 1.34138 +H 0.81632 -2.12669 -0.05791 +H 0.38330 -0.40175 0.05455 +H 1.64125 -1.45919 -2.09162 +H 3.17454 0.28689 1.08433 +H 4.22615 1.23308 -1.14847 +H 5.08972 -0.31679 -1.05930 +H 5.91685 0.24107 1.25706 +H 5.40450 3.03062 0.06669 +H 6.48930 2.58631 1.50343 + +13 +-1446.52 +C 1.01782 -0.00892 -0.09106 +C 2.21760 0.00591 -0.04343 +C 3.65057 0.02720 0.01799 +C 4.42994 -0.70763 -1.03923 +C 4.41004 0.79738 -1.03858 +C 5.59962 1.50150 -0.65477 +C 6.59227 2.09566 -0.33441 +H -0.04645 -0.02006 -0.13179 +H 4.06757 0.01409 1.02153 +H 3.88883 -1.21723 -1.82857 +H 5.33541 -1.21897 -0.73210 +H 3.82814 1.27256 -1.82365 +H 7.47191 2.62495 -0.04976 + +15 +-1507.74 +C 1.23454 -0.50256 -0.29994 +C 2.74089 -0.41009 -0.24563 +N 3.45867 -1.41884 -0.61947 +N 3.30014 0.74187 0.22534 +C 4.72063 0.99634 0.14464 +C 5.01331 2.31221 0.73281 +C 5.24921 3.38869 1.21240 +H 0.77790 0.48586 -0.20173 +H 0.88788 -1.13965 0.51867 +H 0.92402 -0.94384 -1.25130 +H 2.85771 -2.19180 -0.92398 +H 2.71564 1.56368 0.31075 +H 5.04549 0.98179 -0.90187 +H 5.27599 0.22085 0.68364 +H 5.46048 4.34146 1.63982 + +13 +-1343.14 +C 0.82034 0.53303 -0.05871 +C 2.27929 0.25670 0.10184 +N 2.85958 -0.88553 0.28853 +N 1.96280 -1.95088 0.33777 +C 2.59278 -3.06108 0.52639 +C 3.23122 1.33674 0.05361 +C 4.02295 2.24008 0.01264 +H 0.63703 1.60314 -0.18888 +H 0.28132 0.18868 0.82848 +H 0.44105 0.00105 -0.93583 +H 2.03139 -4.00559 0.59057 +H 3.68973 -3.12189 0.62998 +H 4.73178 3.03398 -0.02236 + +17 +-1630.09 +C 0.93208 0.15521 0.45081 +C 2.37681 0.09531 -0.04924 +N 2.44615 -0.49924 -1.39490 +N 2.03347 -1.78837 -1.50988 +C 2.05698 -2.22189 -2.72617 +C 2.95144 1.48860 -0.11324 +C 4.01899 1.90451 0.58198 +H 0.88030 0.63677 1.43403 +H 0.50696 -0.84893 0.55627 +H 0.28909 0.72247 -0.23243 +H 2.96596 -0.52074 0.64215 +H 3.41084 -0.39699 -1.72193 +H 1.74195 -3.25512 -2.94025 +H 2.37392 -1.60998 -3.58910 +H 2.44615 2.19258 -0.77227 +H 4.55551 1.24233 1.25463 +H 4.37713 2.92534 0.49013 + +15 +-1472.1 +C 1.17268 -0.08319 0.71979 +C 2.52000 0.00000 0.00000 +N 2.39625 -0.48092 -1.38643 +N 2.08560 -1.79481 -1.54733 +C 1.89063 -2.12305 -2.78110 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +H 1.25565 0.29443 1.74577 +H 0.81375 -1.11647 0.77866 +H 0.40529 0.51367 0.21227 +H 3.24147 -0.63480 0.52933 +H 3.26812 -0.25095 -1.87015 +H 1.63060 -3.16363 -3.03089 +H 1.96226 -1.41273 -3.62330 +H 3.75008 3.48929 0.00024 + +19 +-1779.04 +C 3.55585 5.02593 -2.79112 +C 3.80185 4.65129 -1.33852 +N 4.85515 3.63794 -1.24744 +N 5.16250 3.23440 0.00723 +C 6.15798 2.40840 0.05251 +C 6.62883 1.85073 1.36698 +C 6.40239 0.35191 1.40387 +H 2.77241 5.78738 -2.85578 +H 3.23149 4.15864 -3.37484 +H 4.46100 5.43245 -3.25325 +H 2.87407 4.26794 -0.89756 +H 4.09759 5.54577 -0.77804 +H 4.60814 2.84758 -1.84737 +H 6.69984 2.07806 -0.85339 +H 6.09505 2.33629 2.19045 +H 7.69598 2.07187 1.46555 +H 5.33939 0.11301 1.29504 +H 6.75339 -0.06461 2.35305 +H 6.93968 -0.14758 0.59051 + +19 +-1784.41 +C 0.68812 2.82437 0.33466 +C 2.03209 2.11600 0.39440 +N 3.11552 3.06160 0.12185 +N 4.35863 2.52760 0.11468 +C 5.34273 3.33620 -0.15511 +C 5.19660 4.80809 -0.46148 +C 6.74065 2.76948 -0.14914 +H -0.11956 2.11768 0.54892 +H 0.51024 3.25024 -0.65783 +H 0.63207 3.63289 1.07088 +H 2.04799 1.30629 -0.34419 +H 2.16650 1.67020 1.38704 +H 3.04291 3.84478 0.77406 +H 4.50044 4.95134 -1.29259 +H 6.16371 5.23455 -0.74203 +H 4.82900 5.33319 0.42408 +H 6.72343 1.69524 0.05128 +H 7.32789 3.26954 0.62575 +H 7.20586 2.94371 -1.12312 + +17 +-1639.68 +C 2.94606 -1.19854 -1.84428 +C 2.03929 -0.94427 -0.65139 +N 2.36488 0.34065 -0.03089 +N 1.63171 0.65514 1.06542 +C 1.92855 1.80607 1.57846 +C 1.24176 2.30023 2.78867 +C 1.56495 3.48630 3.31396 +H 2.69294 -2.15521 -2.31313 +H 3.99813 -1.24101 -1.54126 +H 2.83797 -0.41298 -2.59995 +H 2.16172 -1.75385 0.07675 +H 0.99499 -0.94237 -0.98260 +H 3.36812 0.37662 0.16239 +H 2.70026 2.46932 1.14508 +H 0.47967 1.66019 3.21746 +H 2.32758 4.12626 2.88177 +H 1.05865 3.84557 4.20452 + +15 +-1476.52 +C 0.91398 -0.26558 -0.52046 +C 2.17431 -0.41969 0.31501 +N 2.87184 0.86409 0.42089 +N 4.02643 0.83383 1.13528 +C 4.67380 1.94696 1.11574 +C 5.88313 1.89062 1.88653 +C 6.89724 1.84648 2.53092 +H 0.39508 -1.22624 -0.60028 +H 1.15023 0.07571 -1.53396 +H 0.22276 0.45370 -0.06832 +H 2.83081 -1.16178 -0.15290 +H 1.90877 -0.78482 1.31357 +H 2.22108 1.56213 0.79057 +H 4.38890 2.87196 0.58967 +H 7.79358 1.79411 3.10292 + +12 +-1252.2 +C 0.85711 0.14381 -0.03142 +C 2.34784 0.04719 -0.10588 +N 3.09847 0.96621 0.40994 +N 4.44512 0.66566 0.22072 +C 5.19005 1.58262 0.73535 +C 6.59897 1.34263 0.57993 +N 7.74509 1.18226 0.47343 +H 0.47192 -0.73314 0.49503 +H 0.45207 0.14847 -1.04654 +H 0.54855 1.05197 0.49193 +H 2.76757 -0.83755 -0.61717 +H 4.84156 2.48690 1.25685 + +14 +-1384.38 +C 0.22249 0.63805 0.79351 +C 1.11610 0.07286 -0.26596 +N 2.34585 -0.23071 0.00226 +N 3.02436 -0.72677 -1.06253 +C 4.40481 -1.16316 -0.79189 +C 5.05757 -1.69719 -2.00043 +N 5.57618 -2.09581 -2.96148 +H -0.63986 -0.02189 0.91753 +H -0.13192 1.61995 0.46971 +H 0.75254 0.73346 1.74421 +H 0.67014 -0.06953 -1.26749 +H 3.03743 -0.06556 -1.84466 +H 4.39408 -1.93633 -0.01538 +H 4.98603 -0.31652 -0.40887 + +19 +-1899.39 +C 0.81344 1.00215 0.92218 +C 1.80265 0.71854 -0.19647 +C 3.14619 1.31418 0.09552 +C 4.00554 1.82452 -1.02984 +C 3.37870 2.79853 -0.06458 +C 4.23145 3.47588 0.91463 +C 3.83328 3.91614 2.11655 +H -0.14303 0.51112 0.71899 +H 0.63071 2.07745 1.01875 +H 1.19005 0.63912 1.88389 +H 1.39856 1.10255 -1.14049 +H 1.91570 -0.36536 -0.31409 +H 3.64563 0.79823 0.90953 +H 3.61278 1.79943 -2.04048 +H 5.07219 1.63760 -0.97391 +H 2.56148 3.40451 -0.44522 +H 5.27029 3.63830 0.63371 +H 2.80950 3.78838 2.45085 +H 4.52836 4.41221 2.78602 + +19 +-1914.48 +C 1.04022 -0.07530 -0.05416 +C 2.53174 0.08044 -0.00915 +C 3.44144 -0.59540 -1.08967 +C 4.51805 -0.31795 0.00663 +C 3.39380 -0.75225 0.99871 +C 4.57482 1.20271 0.12329 +C 3.07294 1.50963 0.11045 +H 0.57395 0.33086 0.84977 +H 0.75340 -1.12955 -0.13090 +H 0.61515 0.44843 -0.91694 +H 3.55919 -0.06284 -2.03837 +H 3.23639 -1.65141 -1.30321 +H 5.44590 -0.88688 -0.01497 +H 3.18284 -1.82774 1.04246 +H 3.46617 -0.36800 2.02083 +H 5.05035 1.52885 1.05365 +H 5.09339 1.66414 -0.72296 +H 2.79430 2.13449 -0.74435 +H 2.75199 2.00207 1.03422 + +14 +-1415.86 +C 0.55799 -0.37973 0.15312 +C 1.99973 0.06194 0.09270 +N 2.94770 -0.81538 0.14789 +N 2.26774 1.39234 -0.04744 +C 3.61356 1.87070 -0.33413 +C 3.66346 3.34321 -0.40632 +N 3.67458 4.50344 -0.47570 +H -0.10126 0.46914 0.35321 +H 0.43038 -1.12300 0.94518 +H 0.28332 -0.82897 -0.80545 +H 2.55641 -1.75906 0.24820 +H 1.50950 2.01039 -0.31610 +H 3.95267 1.45419 -1.28952 +H 4.30404 1.52810 0.44503 + +12 +-1249.4 +C 0.97911 0.69948 -0.13799 +C 2.42410 0.36808 0.05191 +N 2.94821 -0.79759 0.27220 +N 2.00115 -1.81730 0.32777 +C 2.56968 -2.95500 0.55003 +C 3.40725 1.42271 -0.00700 +N 4.17127 2.29778 -0.06093 +H 0.84036 1.77288 -0.29428 +H 0.41323 0.39703 0.74777 +H 0.59177 0.16387 -1.00940 +H 1.95881 -3.86789 0.62318 +H 3.66016 -3.07033 0.67442 + +14 +-1378.33 +C 1.01665 -0.01550 0.29134 +C 2.52000 0.00000 0.00000 +N 2.78579 -0.67341 -1.29453 +N 2.51531 -2.00395 -1.33818 +C 2.41324 -2.45580 -2.54403 +C 3.00202 1.36117 0.00000 +N 3.38623 2.44616 0.00000 +H 0.79666 0.49068 1.23881 +H 0.63359 -1.03873 0.36994 +H 0.44902 0.49860 -0.49403 +H 3.03628 -0.55694 0.79185 +H 3.76988 -0.50967 -1.53092 +H 2.19460 -3.52322 -2.70756 +H 2.52235 -1.82705 -3.44487 + +14 +-1379.89 +C 0.85148 -0.48684 0.17887 +C 2.33114 -0.18311 0.01068 +N 2.51978 1.22934 -0.34486 +N 3.81380 1.60416 -0.52191 +C 3.93775 2.61831 -1.31013 +C 5.29880 3.03928 -1.51245 +N 6.38271 3.41806 -1.69998 +H 0.70979 -1.54209 0.43330 +H 0.29865 -0.28528 -0.74489 +H 0.41086 0.11515 0.98075 +H 2.74506 -0.82079 -0.77836 +H 2.86122 -0.40976 0.94270 +H 2.09066 1.78801 0.40072 +H 3.12248 3.15827 -1.81710 + +16 +-1612.35 +C 0.96942 0.03746 -0.20473 +N 2.28967 0.52296 0.16743 +C 3.46188 -0.30515 -0.39347 +C 4.24525 1.05665 -0.10276 +C 2.90040 1.54561 -0.81046 +C 2.93000 0.90741 -2.15477 +C 3.30664 -0.34418 -1.87072 +H 0.21933 0.76360 0.12518 +H 0.76371 -0.89747 0.32688 +H 0.78975 -0.14502 -1.26798 +H 3.74257 -1.21172 0.14049 +H 4.38159 1.33616 0.94952 +H 5.18317 1.21901 -0.64333 +H 2.58902 2.58543 -0.71810 +H 2.70191 1.35340 -3.10792 +H 3.46418 -1.17715 -2.53433 + +18 +-1770.08 +C 1.11246 0.01534 0.02261 +N 2.56723 0.00550 -0.03740 +C 3.16519 1.00765 -1.00248 +C 2.78892 0.03090 -2.15369 +C 3.16412 -0.97051 -1.02909 +C 4.67277 -0.75322 -0.86481 +C 4.67379 0.78645 -0.84527 +H 0.79966 0.75520 0.76669 +H 0.74879 -0.95752 0.36874 +H 0.58386 0.26309 -0.90106 +H 2.76544 2.02167 -1.00503 +H 3.42964 0.04207 -3.04288 +H 1.75519 0.02393 -2.50868 +H 2.76596 -1.98408 -1.05647 +H 5.05666 -1.17568 0.07019 +H 5.24765 -1.15590 -1.70470 +H 5.24717 1.20901 -1.67616 +H 5.05875 1.18507 0.09860 + +18 +-1774.48 +C 0.77164 0.01394 -0.04907 +N 2.20313 0.04533 0.19098 +C 3.03468 -0.82799 -0.61163 +C 2.65873 -1.46314 -1.91670 +C 2.92682 -0.37472 -2.96065 +C 2.66578 0.95015 -2.23746 +C 3.03677 0.67649 -0.81204 +H 0.32376 0.94401 0.31636 +H 0.32674 -0.80603 0.52450 +H 0.45705 -0.11005 -1.08857 +H 3.89389 -1.27840 -0.13234 +H 3.27179 -2.34728 -2.11981 +H 1.61219 -1.78188 -1.93377 +H 3.98140 -0.41778 -3.26230 +H 2.31705 -0.49268 -3.86108 +H 3.28489 1.74688 -2.66398 +H 1.62122 1.26099 -2.33966 +H 3.89838 1.23388 -0.46454 + +16 +-1634.23 +C 0.95240 -0.00444 -0.54237 +N 2.11202 -0.01912 0.33295 +C 3.27153 0.74548 -0.08741 +C 3.59733 1.19109 -1.49866 +C 3.79251 -0.07855 -2.28962 +C 3.57201 -1.13833 -1.49346 +C 3.25819 -0.79636 -0.09665 +H 0.36090 0.89551 -0.34259 +H 0.31618 -0.86567 -0.31200 +H 1.15008 -0.02794 -1.61750 +H 3.83746 1.25305 0.68172 +H 4.52150 1.77839 -1.50618 +H 2.79166 1.80034 -1.92014 +H 4.04118 -0.11621 -3.33911 +H 3.63124 -2.16714 -1.82505 +H 3.82400 -1.30849 0.67264 + +17 +-1638.73 +C 0.78219 0.01636 0.00012 +N 2.22118 0.03987 0.20638 +C 3.02063 -0.82578 -0.64797 +C 2.61249 -1.43032 -1.95208 +N 2.81084 -0.35928 -2.95186 +C 2.62413 0.92698 -2.24965 +C 3.02590 0.66218 -0.83501 +H 0.34831 0.94467 0.38592 +H 0.34871 -0.80781 0.57607 +H 0.44068 -0.09543 -1.03265 +H 3.88927 -1.29117 -0.20227 +H 3.23933 -2.29274 -2.20394 +H 1.57216 -1.76877 -1.95275 +H 3.78657 -0.40210 -3.24782 +H 3.26022 1.69297 -2.70600 +H 1.58787 1.26647 -2.33707 +H 3.89794 1.21724 -0.51653 + +18 +-1759.37 +C 1.15214 0.03745 -0.07668 +N 2.60613 -0.07883 -0.04607 +C 3.16053 -0.75494 -1.20567 +C 3.27640 0.75070 -1.05295 +C 4.57303 1.44686 -0.65065 +C 5.92777 1.02766 -1.17465 +C 5.33585 2.33206 -1.61061 +H 0.83998 0.90082 0.52050 +H 0.70378 -0.85509 0.37240 +H 0.72742 0.15395 -1.08163 +H 2.48728 -1.14552 -1.95778 +H 4.03826 -1.36058 -1.01952 +H 2.62998 1.34811 -1.69332 +H 4.56694 1.79851 0.38300 +H 5.97586 0.22530 -1.90117 +H 6.76128 1.04817 -0.48182 +H 5.76907 3.24489 -1.21883 +H 4.98075 2.41071 -2.63119 + +17 +-1747.29 +C 3.01708 -1.16368 -0.51369 +C 2.44215 0.06824 0.16606 +C 3.42691 1.19793 0.17563 +C 3.54015 2.12242 -1.00673 +C 2.93444 2.62286 0.28078 +C 3.68395 3.54943 1.07752 +C 4.30945 4.32624 1.74582 +H 2.28973 -1.98118 -0.50060 +H 3.92514 -1.50478 -0.00555 +H 3.27647 -0.95161 -1.55613 +H 2.17653 -0.17925 1.20000 +H 1.51577 0.36051 -0.34244 +H 4.33917 0.93659 0.70240 +H 2.87574 1.97443 -1.85048 +H 4.53038 2.46579 -1.28569 +H 1.85935 2.78018 0.27911 +H 4.86539 5.01461 2.33832 + +17 +-1626.8 +C 1.15929 -0.00196 -0.04678 +N 2.61479 -0.11257 -0.04599 +C 3.14855 -0.75721 -1.23327 +C 3.25996 0.74488 -1.05002 +C 4.55514 1.44559 -0.66456 +C 5.91046 1.04880 -1.20080 +N 5.24642 2.24749 -1.68427 +H 0.85543 0.84806 0.57304 +H 0.72387 -0.90518 0.39316 +H 0.71508 0.13206 -1.04085 +H 2.46288 -1.13218 -1.98277 +H 4.03334 -1.36247 -1.08233 +H 2.59686 1.34914 -1.66757 +H 4.54550 1.89386 0.32785 +H 5.97138 0.22552 -1.90054 +H 6.77569 1.18673 -0.56536 +H 5.64574 3.08632 -1.25986 + +18 +-1764.35 +C 1.07092 0.19337 -0.23808 +N 2.49788 0.13560 0.05866 +C 3.22702 -0.80863 -0.77244 +C 3.33349 0.68523 -1.00935 +C 4.56802 1.38892 -0.62210 +C 4.40628 2.53276 0.34591 +C 5.78122 1.09037 -1.12119 +H 0.67290 1.16688 0.06537 +H 0.54577 -0.57407 0.33925 +H 0.82231 0.04465 -1.29580 +H 2.67859 -1.40613 -1.49103 +H 4.04660 -1.32355 -0.28493 +H 2.83640 1.09476 -1.88420 +H 3.65665 3.24056 -0.02461 +H 5.33998 3.08765 0.49005 +H 4.08407 2.16601 1.32593 +H 5.91132 0.28232 -1.83401 +H 6.67007 1.63844 -0.82635 + +18 +-1762.7 +C 1.10618 -0.20691 -0.03932 +N 2.56713 -0.21217 -0.05034 +C 3.14081 -0.62927 -1.32586 +C 3.13499 0.82671 -0.91138 +C 4.40169 1.50725 -0.47553 +C 5.01182 2.37968 -1.54006 +C 5.18614 3.70089 -1.41759 +H 0.74703 0.54875 0.66637 +H 0.73993 -1.18051 0.30086 +H 0.64847 0.00066 -1.01452 +H 2.47350 -0.94734 -2.11733 +H 4.06610 -1.18793 -1.25928 +H 2.44306 1.50896 -1.39465 +H 5.15249 0.76600 -0.17355 +H 4.18070 2.10423 0.41905 +H 5.32928 1.88456 -2.45489 +H 4.88963 4.23620 -0.52022 +H 5.63580 4.28019 -2.21932 + +16 +-1605.88 +C 1.18502 -0.16122 0.00261 +N 2.64398 -0.11757 -0.03954 +C 3.19797 -0.55339 -1.31707 +C 3.16795 0.91363 -0.94079 +C 4.42527 1.63078 -0.55451 +C 4.98726 2.09809 -1.82809 +C 5.45590 2.48470 -2.86490 +H 0.81842 0.55602 0.74425 +H 0.85749 -1.15818 0.31494 +H 0.69793 0.06691 -0.95342 +H 2.52295 -0.90079 -2.08973 +H 4.14167 -1.08327 -1.26491 +H 2.44779 1.56356 -1.42724 +H 5.13235 0.97609 -0.03423 +H 4.19110 2.47502 0.10152 +H 5.87367 2.82772 -3.78359 + +19 +-1778.39 +C 0.93011 -0.35606 -0.04559 +N 2.37000 -0.55551 -0.19656 +C 2.82021 -0.52809 -1.58400 +C 3.06691 0.64237 -0.65709 +C 4.45140 0.92354 -0.15179 +C 4.43412 1.36493 1.31313 +N 5.77583 1.71927 1.77181 +H 0.72561 0.14034 0.90855 +H 0.42756 -1.32727 -0.02929 +H 0.47228 0.24510 -0.84113 +H 2.08285 -0.42296 -2.37051 +H 3.64392 -1.19134 -1.82006 +H 2.49095 1.54955 -0.80668 +H 4.89021 1.71430 -0.77358 +H 5.09406 0.04099 -0.26412 +H 4.03813 0.56045 1.94487 +H 3.77299 2.22999 1.43860 +H 6.38397 0.90567 1.68683 +H 5.73790 1.93659 2.76672 + +19 +-1778.08 +C 1.25562 -0.07459 -0.15141 +N 2.70641 0.06299 -0.13919 +C 3.36644 -0.49936 -1.30631 +C 3.29024 1.01004 -1.11567 +C 2.41199 1.80929 -2.04967 +C 4.53073 1.74541 -0.64277 +N 5.51886 1.80562 -1.71849 +H 0.78519 0.83768 0.22981 +H 0.97291 -0.89045 0.52240 +H 0.82066 -0.30661 -1.12957 +H 2.76725 -0.96117 -2.08214 +H 4.30762 -1.00075 -1.11491 +H 1.66229 1.19586 -2.55970 +H 3.01137 2.28451 -2.83312 +H 1.89279 2.59979 -1.49767 +H 4.98060 1.25176 0.22660 +H 4.26326 2.76241 -0.33566 +H 5.83353 0.85854 -1.92431 +H 6.34048 2.30184 -1.37546 + +15 +-1515.95 +C 1.16221 -0.09615 -0.04142 +N 2.62321 -0.10414 -0.02868 +C 3.20618 -0.61222 -1.26619 +C 3.22178 0.86926 -0.94492 +C 4.48835 1.55234 -0.52424 +C 5.11542 1.97574 -1.78046 +N 5.60852 2.31451 -2.77553 +H 0.79445 0.65722 0.66311 +H 0.78682 -1.07046 0.28869 +H 0.72022 0.11852 -1.02219 +H 2.54522 -0.96393 -2.05028 +H 4.12005 -1.18401 -1.15512 +H 2.54581 1.52692 -1.48299 +H 5.15147 0.88482 0.03644 +H 4.25765 2.41644 0.10705 + +18 +-1771.05 +C 1.03900 0.01689 0.00147 +N 2.49317 -0.02028 0.06961 +C 3.01164 -1.09356 0.92509 +C 3.87359 -0.28170 1.87904 +C 4.53807 0.78747 0.95922 +C 3.03107 1.17816 0.75731 +C 2.92808 0.87750 2.29469 +H 0.66429 -0.88624 -0.49292 +H 0.71049 0.86991 -0.60264 +H 0.55564 0.09067 0.98138 +H 3.61177 -1.79749 0.33945 +H 2.23574 -1.65085 1.46318 +H 4.47185 -0.77696 2.64120 +H 5.08203 0.42056 0.08255 +H 5.16156 1.53377 1.46616 +H 2.78592 2.16517 0.36691 +H 3.36462 1.63668 2.95555 +H 1.95083 0.60020 2.70021 + +18 +-1774.35 +C 1.09750 0.04888 0.35938 +N 2.51752 0.00205 0.00042 +C 2.84105 -1.28175 -0.66183 +C 2.61721 -1.02101 -2.11931 +C 3.66684 -0.38323 -2.99112 +C 2.61777 0.45473 -2.30933 +C 2.84207 1.07594 -0.96549 +H 0.86132 0.99782 0.85407 +H 0.86052 -0.74369 1.07815 +H 0.43268 -0.06202 -0.50509 +H 2.23702 -2.11693 -0.29021 +H 3.89321 -1.52880 -0.47754 +H 1.82342 -1.60468 -2.56172 +H 4.68625 -0.33701 -2.62584 +H 3.58571 -0.52162 -4.06296 +H 1.82444 0.90784 -2.88520 +H 3.89436 1.36087 -0.84969 +H 2.23842 1.97837 -0.81787 + +17 +-1641.79 +C 1.08928 0.03243 0.30357 +N 2.52319 -0.00412 -0.00294 +C 2.87274 -1.28531 -0.66718 +C 2.73492 -1.01623 -2.13590 +N 3.78183 -0.36438 -2.91915 +C 2.73341 0.45690 -2.31855 +C 2.87028 1.07682 -0.96004 +H 0.82978 0.97731 0.79296 +H 0.83146 -0.76508 1.00867 +H 0.45997 -0.07838 -0.58651 +H 2.24260 -2.11860 -0.33832 +H 3.90990 -1.54275 -0.42465 +H 1.99761 -1.61315 -2.65284 +H 4.64812 -0.29667 -2.37998 +H 1.99503 0.90800 -2.96548 +H 3.90688 1.38779 -0.78799 +H 2.23836 1.96384 -0.84451 + +19 +-1919.85 +C 0.81116 0.03053 0.11078 +C 2.14624 0.07861 0.20674 +C 3.01121 1.30896 0.17400 +C 2.31382 2.67015 0.13497 +C 3.44077 3.63622 0.46881 +C 4.28308 2.90781 1.51225 +C 3.90252 1.42909 1.41616 +H 0.29089 -0.92230 0.14022 +H 0.20187 0.92076 -0.00195 +H 2.68140 -0.86560 0.30521 +H 3.65973 1.22808 -0.70975 +H 1.52807 2.74255 0.89696 +H 1.86879 2.88566 -0.84133 +H 4.04547 3.82892 -0.42567 +H 3.06912 4.59838 0.83380 +H 5.35108 3.06131 1.32595 +H 4.06860 3.28573 2.51807 +H 4.79021 0.79152 1.34015 +H 3.36286 1.13025 2.32388 + +18 +-1760.52 +C 0.89366 0.03629 0.32954 +N 2.30147 0.18372 -0.02289 +C 2.98782 1.08119 0.93091 +C 4.08026 0.00858 1.13444 +C 3.08680 -0.96864 0.46906 +C 5.41067 0.21788 0.48639 +C 5.55394 0.52349 -0.80870 +H 0.43820 -0.75412 -0.27667 +H 0.35515 0.96447 0.11005 +H 0.72845 -0.20935 1.38561 +H 2.43751 1.31396 1.85215 +H 3.31545 2.03006 0.49289 +H 4.23611 -0.22320 2.19698 +H 3.49087 -1.60427 -0.32624 +H 2.57913 -1.62270 1.19034 +H 6.29055 0.11178 1.11487 +H 4.70258 0.63904 -1.47380 +H 6.54043 0.66676 -1.23852 + +16 +-1606.29 +C 1.00888 0.00266 0.15252 +N 2.45307 0.01751 -0.04189 +C 3.09587 1.02359 0.83679 +C 4.16772 -0.03275 1.20511 +C 3.10462 -1.05956 0.74083 +C 5.40266 0.00918 0.43799 +C 6.41898 0.04575 -0.19956 +H 0.57333 -0.86155 -0.36048 +H 0.56518 0.90059 -0.29088 +H 0.70555 -0.04041 1.20532 +H 2.50325 1.35345 1.70073 +H 3.45584 1.91554 0.31327 +H 4.36894 -0.08189 2.28246 +H 3.47175 -1.89661 0.13776 +H 2.51470 -1.47216 1.57035 +H 7.31458 0.07965 -0.77680 + +20 +-1910.33 +C 1.04860 -0.03279 0.05705 +N 2.50241 -0.06323 0.04764 +C 3.07725 0.97275 0.93270 +C 4.15429 -0.05226 1.33880 +C 3.12250 -1.12920 0.88889 +C 2.29635 -1.69684 2.04400 +C 3.70882 -2.23157 0.01202 +H 0.64918 -0.93738 -0.41302 +H 0.69931 0.81740 -0.53876 +H 0.60249 0.06466 1.05206 +H 2.44329 1.29889 1.76676 +H 3.45313 1.85946 0.41335 +H 5.06328 0.00103 0.72720 +H 4.43949 -0.04904 2.39440 +H 1.89580 -0.91602 2.69957 +H 2.91736 -2.34772 2.67014 +H 1.45884 -2.30016 1.67762 +H 4.30766 -1.82526 -0.81116 +H 2.91627 -2.84867 -0.42583 +H 4.36003 -2.88847 0.59877 + +18 +-1760.18 +C 1.01565 -0.15867 0.30115 +N 2.41201 0.14437 0.00446 +C 2.93064 1.17032 0.94533 +C 4.22192 0.33817 1.03832 +C 3.31532 -0.85396 0.64284 +C 3.87846 -1.77970 -0.36504 +C 4.78630 -2.69725 -0.00935 +H 0.69438 -1.03558 -0.27079 +H 0.38093 0.67924 -0.00630 +H 0.82178 -0.35736 1.36187 +H 2.39848 1.26071 1.90107 +H 3.05007 2.16787 0.51263 +H 4.98363 0.61905 0.30046 +H 4.68324 0.28436 2.02789 +H 2.89126 -1.37754 1.51193 +H 3.54600 -1.70697 -1.39678 +H 5.13971 -2.79171 1.01262 +H 5.20121 -3.37600 -0.74822 + +16 +-1605.09 +C 1.08636 -0.03872 0.05919 +N 2.54335 -0.02030 -0.00075 +C 3.09104 1.02420 0.90337 +C 4.17721 0.00685 1.30311 +C 3.12191 -1.05372 0.90702 +C 3.61309 -2.18743 0.15645 +C 4.01889 -3.13707 -0.45725 +H 0.70158 -0.90215 -0.49394 +H 0.68276 0.85933 -0.42104 +H 0.68539 -0.08393 1.07877 +H 2.44390 1.32544 1.73772 +H 3.45550 1.92277 0.39715 +H 5.07261 0.04394 0.66989 +H 4.47947 0.02034 2.35332 +H 2.48399 -1.34203 1.75453 +H 4.37848 -3.97727 -1.00668 + +19 +-1778.35 +C 1.09455 0.02434 0.02224 +N 2.55386 0.01317 -0.00207 +C 3.09718 1.02273 0.94299 +C 4.14257 -0.02743 1.36335 +C 3.08447 -1.06059 0.89827 +C 3.59332 -2.27342 0.11870 +N 4.32146 -3.19312 0.99791 +H 0.70657 -0.83977 -0.52746 +H 0.72200 0.92324 -0.48054 +H 0.66824 0.00138 1.03221 +H 2.42989 1.32708 1.75977 +H 3.50449 1.92018 0.46824 +H 5.06139 -0.00324 0.76542 +H 4.40238 -0.04714 2.42445 +H 2.40339 -1.35370 1.71190 +H 4.25093 -1.97069 -0.70473 +H 2.74528 -2.81252 -0.31854 +H 5.18337 -2.74352 1.30773 +H 4.61509 -4.00326 0.45138 + +15 +-1515.88 +C 1.02900 -0.00181 0.14347 +N 2.47568 0.02449 -0.04460 +C 3.10630 1.03166 0.83733 +C 4.16710 -0.02184 1.22471 +C 3.13014 -1.05363 0.72945 +C 5.40902 0.03071 0.48442 +N 6.42599 0.07137 -0.07527 +H 0.60114 -0.86360 -0.37989 +H 0.58073 0.89808 -0.29115 +H 0.72330 -0.05836 1.19509 +H 2.50161 1.36747 1.69039 +H 3.47441 1.92067 0.31422 +H 4.34402 -0.07578 2.30589 +H 3.51780 -1.87528 0.11782 +H 2.53420 -1.48937 1.54253 + +15 +-1514.79 +C 1.07062 -0.01439 0.06504 +N 2.52747 0.00787 -0.01202 +C 3.08700 1.02315 0.91659 +C 4.17441 -0.00696 1.27887 +C 3.12019 -1.06076 0.85740 +C 3.62801 -2.19109 0.09962 +N 4.03391 -3.11327 -0.47662 +H 0.68114 -0.87816 -0.48433 +H 0.65980 0.88373 -0.40852 +H 0.68324 -0.06281 1.08970 +H 2.44889 1.30314 1.76460 +H 3.45097 1.93410 0.43280 +H 5.06658 0.04840 0.64252 +H 4.48284 -0.02521 2.32744 +H 2.48768 -1.37040 1.70146 + +18 +-1775.1 +C 1.10037 0.14492 0.23540 +N 2.49332 -0.08764 -0.13026 +C 2.72669 -1.48402 -0.55273 +C 2.77584 -1.48552 -2.08725 +C 3.20745 -0.09752 -2.44666 +C 2.21085 1.02154 -2.51344 +C 2.96616 0.77059 -1.24047 +H 0.94072 1.19991 0.48368 +H 0.84275 -0.43516 1.12838 +H 0.40078 -0.13129 -0.56095 +H 1.99778 -2.20072 -0.15910 +H 3.70969 -1.78393 -0.16900 +H 3.47836 -2.23751 -2.45964 +H 1.78478 -1.69551 -2.50600 +H 4.15863 -0.02554 -2.95145 +H 2.47910 1.90163 -3.08791 +H 1.15769 0.77842 -2.56902 +H 3.73574 1.48714 -0.96828 + +15 +-1547.56 +C 0.99139 0.01312 -0.00424 +N 2.43569 -0.01490 0.00080 +C 3.23359 1.10326 -0.00125 +C 4.54629 0.68779 0.00751 +C 4.53878 -0.72789 0.01550 +C 3.22481 -1.13997 0.01168 +N 2.71904 -2.38481 0.02023 +H 0.64302 1.04927 0.00407 +H 0.63082 -0.50339 0.88914 +H 0.63878 -0.48674 -0.91020 +H 2.80789 2.09785 -0.00738 +H 5.41498 1.33288 0.00947 +H 5.40381 -1.37627 0.02475 +H 1.73033 -2.59761 -0.04893 +H 3.32707 -3.19799 -0.02243 + +17 +-1786.94 +C 1.07354 -0.12939 -0.37199 +C 2.40164 0.02893 -0.35401 +C 3.08702 1.28511 -0.20980 +C 4.41875 1.41991 -0.15514 +C 4.83224 2.84193 0.02827 +C 3.54757 3.60949 -0.26962 +C 2.40352 2.61396 -0.07546 +H 0.64119 -1.11910 -0.48401 +H 0.38328 0.70203 -0.27541 +H 3.02671 -0.85795 -0.45232 +H 5.13010 0.60665 -0.20492 +H 5.17400 3.00887 1.05487 +H 5.63094 3.12659 -0.66283 +H 3.55913 3.96046 -1.31002 +H 3.43745 4.49334 0.36705 +H 1.62972 2.77316 -0.83318 +H 1.95588 2.71694 0.91926 + +15 +-1540.02 +C 1.08998 0.00483 -0.18529 +N 2.51637 -0.01417 0.02969 +C 3.28099 -1.13690 0.23049 +C 4.56292 -0.81287 0.44246 +C 4.75055 0.68568 0.39633 +C 3.30653 1.11192 0.10849 +N 2.95177 2.34470 -0.02700 +H 0.70680 1.01916 -0.33721 +H 0.56990 -0.42255 0.67874 +H 0.82926 -0.58560 -1.07034 +H 2.83479 -2.12190 0.20688 +H 5.36062 -1.51631 0.62641 +H 5.08359 1.08826 1.35563 +H 5.41215 0.99502 -0.41645 +H 3.76532 2.95653 0.08335 + +15 +-1538.28 +C 1.15811 0.02530 0.17891 +N 2.59946 0.05049 0.27090 +C 3.31727 -1.18540 -0.02000 +C 4.64053 -0.65688 -0.49238 +C 4.70717 0.67889 -0.54681 +C 3.38003 1.11971 -0.09209 +N 3.06820 2.36528 -0.06908 +H 0.71190 0.90888 0.64473 +H 0.75712 -0.85227 0.69705 +H 0.83886 -0.01604 -0.86781 +H 2.83233 -1.76875 -0.80964 +H 3.42991 -1.79253 0.88286 +H 5.45615 -1.30907 -0.76931 +H 5.50667 1.32870 -0.85134 +H 2.12519 2.46248 0.30752 + +17 +-1678.68 +C 1.15252 -0.01393 0.16442 +N 2.59400 -0.07338 0.23815 +C 3.34006 1.17355 0.09682 +C 4.48078 0.79766 -0.84816 +C 4.73428 -0.68122 -0.57608 +C 3.34969 -1.13879 -0.18566 +N 3.02327 -2.37645 -0.26116 +H 0.69096 -0.94826 0.49762 +H 0.82876 0.18780 -0.86286 +H 0.76946 0.78478 0.81020 +H 3.72844 1.47711 1.07543 +H 2.73731 1.99037 -0.31387 +H 4.15231 0.92643 -1.88754 +H 5.37143 1.41430 -0.69894 +H 5.10771 -1.21278 -1.45461 +H 5.41182 -0.82972 0.27014 +H 2.06855 -2.49349 0.07968 + +20 +-1928.73 +C 0.99793 0.03516 0.13006 +N 2.44949 0.00804 -0.03518 +C 2.92798 -1.28636 -0.53932 +C 2.62805 -1.53170 -2.01996 +C 3.13744 -0.38405 -2.88519 +C 2.63658 0.95762 -2.36014 +C 2.93555 1.11681 -0.86761 +H 0.68365 0.98240 0.58192 +H 0.67769 -0.75621 0.81688 +H 0.45162 -0.09005 -0.80985 +H 2.51407 -2.10438 0.06306 +H 4.01431 -1.33261 -0.38622 +H 3.10017 -2.46759 -2.33929 +H 1.54968 -1.65585 -2.17125 +H 4.23504 -0.38749 -2.88509 +H 2.81715 -0.52470 -3.92378 +H 3.11488 1.77036 -2.91852 +H 1.55881 1.04387 -2.54078 +H 4.02210 1.19593 -0.73124 +H 2.52677 2.06864 -0.50746 + +18 +-1784.7 +C 1.05329 -0.02281 0.06319 +N 2.51169 0.00475 -0.07163 +C 2.98127 -1.18455 -0.82219 +C 3.32598 -0.69457 -2.18505 +C 3.28653 0.63971 -2.22149 +C 3.59290 1.52149 -3.37370 +C 2.92672 1.17966 -0.87777 +H 0.70673 0.85906 0.61356 +H 0.74076 -0.89690 0.64517 +H 0.53878 -0.04967 -0.90455 +H 2.23340 -1.98440 -0.86554 +H 3.87777 -1.58918 -0.33933 +H 3.58849 -1.34135 -3.00866 +H 3.73570 2.55690 -3.04732 +H 2.77065 1.50661 -4.09633 +H 4.51147 1.20437 -3.87768 +H 3.80929 1.63631 -0.41480 +H 2.14539 1.94529 -0.94345 + +20 +-1908.95 +C 1.07414 -0.00792 0.19176 +N 2.51727 0.01430 -0.00504 +C 3.15339 1.03962 0.85698 +C 4.26050 -0.00268 1.18857 +C 4.67875 -0.04207 2.65374 +C 5.47418 0.03906 0.25793 +C 3.17690 -1.04785 0.79255 +H 0.64210 -0.87577 -0.31864 +H 0.62356 0.88655 -0.25277 +H 0.77190 -0.05028 1.24554 +H 2.56237 1.36273 1.72453 +H 3.48880 1.93463 0.32262 +H 3.81122 -0.07139 3.32164 +H 5.26832 0.84325 2.91463 +H 5.28757 -0.92837 2.86180 +H 5.18159 0.06518 -0.79728 +H 6.10553 -0.84386 0.40412 +H 6.08301 0.92798 0.45436 +H 3.53227 -1.90019 0.20419 +H 2.59454 -1.43715 1.63830 + +18 +-1786.09 +C 0.93204 0.02629 -0.39913 +N 2.28236 -0.00245 0.15379 +C 3.05777 1.19312 -0.21478 +C 3.51252 1.24841 -1.68570 +C 4.01178 -0.07604 -2.17829 +C 3.77651 -1.19841 -1.48668 +C 2.99845 -1.23719 -0.19983 +H 0.40427 0.92695 -0.06532 +H 0.34982 -0.82213 -0.02105 +H 0.91064 -0.00245 -1.49274 +H 3.94652 1.22953 0.42932 +H 2.49200 2.10213 0.02463 +H 4.31056 1.99350 -1.78112 +H 2.68616 1.57157 -2.32910 +H 4.58008 -0.10367 -3.10378 +H 4.17275 -2.14315 -1.84708 +H 2.30326 -2.08577 -0.23141 +H 3.70466 -1.46467 0.60822 + +18 +-1785.82 +C 1.04807 0.01018 -0.02795 +N 2.49878 -0.01057 0.08245 +C 3.01517 1.09157 0.90290 +C 4.44082 0.65641 1.22114 +C 4.27539 -0.82412 1.38369 +C 5.10165 -1.62628 2.06772 +C 2.99472 -1.24231 0.71832 +H 0.70101 -0.82047 -0.65132 +H 0.71603 0.93445 -0.51171 +H 0.55249 -0.06191 0.94736 +H 2.44151 1.21012 1.83193 +H 2.99992 2.04241 0.36036 +H 5.10794 0.86788 0.37763 +H 4.82160 1.14646 2.12205 +H 4.90128 -2.68894 2.16494 +H 5.99634 -1.23842 2.54266 +H 3.16789 -2.01249 -0.04035 +H 2.30036 -1.62085 1.47723 + +15 +-1513.2 +C 0.99862 -0.02178 0.09933 +N 2.44469 -0.03428 0.30516 +C 3.05211 1.22990 -0.14401 +C 4.54768 1.19290 -0.01716 +C 5.20294 0.03139 0.09266 +C 4.35817 -1.18008 -0.00200 +N 3.06323 -1.22622 0.05674 +H 0.54481 0.88592 0.51164 +H 0.53378 -0.87159 0.61141 +H 0.74963 -0.08788 -0.96546 +H 2.67372 2.05132 0.47555 +H 2.79560 1.44148 -1.18884 +H 5.08604 2.13359 -0.01594 +H 6.27464 -0.06652 0.18058 +H 4.91065 -2.12055 -0.16160 + +15 +-1514.55 +C 1.14965 -0.01227 -0.16954 +N 2.59432 0.01782 -0.33765 +C 3.26162 -1.20649 0.14589 +C 4.57369 -0.66743 0.60120 +C 5.68154 -1.28168 1.02448 +C 4.39749 0.78905 0.49812 +N 3.25317 1.16449 0.01701 +H 0.72224 -0.91972 -0.60871 +H 0.68954 0.84202 -0.67702 +H 0.87156 0.03060 0.88904 +H 3.37166 -1.93058 -0.66671 +H 2.73174 -1.65847 0.99166 +H 5.73086 -2.36381 1.07720 +H 6.55921 -0.72167 1.32862 +H 5.18807 1.47113 0.84116 + +15 +-1649.39 +C 2.49659 -1.05165 0.58844 +C 2.08343 0.17865 0.26517 +C 2.93740 1.32765 0.13027 +C 2.53349 2.56926 -0.19422 +C 3.67049 3.45614 -0.23398 +C 4.78108 2.76915 0.06505 +C 4.43336 1.33142 0.33095 +H 1.78193 -1.86572 0.66925 +H 3.53729 -1.28887 0.78022 +H 1.02136 0.33909 0.08721 +H 1.52231 2.88622 -0.39937 +H 3.61183 4.50769 -0.47061 +H 5.78038 3.17514 0.11135 +H 4.93906 0.67404 -0.38333 +H 4.70508 1.05190 1.35375 + +17 +-1658.68 +C 1.17596 0.00217 -0.06259 +N 2.50964 -0.01400 0.51866 +C 3.31070 -1.15967 0.08875 +C 4.70229 -0.69958 0.48202 +C 4.46949 0.77894 0.48480 +C 5.60363 1.74508 0.52523 +N 3.22430 1.14053 0.49546 +H 0.65831 -0.94693 0.11608 +H 1.21077 0.18546 -1.14261 +H 0.57086 0.79177 0.39748 +H 3.25891 -1.30141 -0.99766 +H 3.02595 -2.08989 0.58886 +H 5.46607 -0.98569 -0.24442 +H 4.98478 -1.02028 1.48937 +H 5.24448 2.76212 0.34893 +H 6.33460 1.48378 -0.24391 +H 6.08222 1.69657 1.50697 + +17 +-1654.97 +C 1.00781 -0.01584 -0.13248 +N 2.45494 0.02330 -0.34572 +C 3.04481 1.20978 0.28237 +C 4.47147 1.33391 -0.22969 +C 5.23694 0.05672 0.05112 +C 4.37075 -1.16675 -0.08816 +N 3.08090 -1.17946 -0.23619 +H 0.53438 0.91728 -0.45555 +H 0.76545 -0.19046 0.92067 +H 0.55815 -0.82066 -0.72491 +H 2.49334 2.11650 0.00870 +H 3.03069 1.11924 1.37556 +H 4.97568 2.18783 0.23652 +H 4.45819 1.52316 -1.31009 +H 5.62648 0.05804 1.07469 +H 6.09474 -0.04094 -0.62221 +H 4.88420 -2.13885 -0.00683 + +15 +-1546.19 +C 0.98334 0.01833 -0.00811 +N 2.42727 0.00424 -0.00072 +C 3.23687 1.10994 0.00389 +C 4.54599 0.67291 0.01055 +C 4.50778 -0.73419 0.00968 +N 5.55943 -1.55717 0.01453 +C 3.19622 -1.13145 0.00275 +H 0.62648 1.05121 0.00207 +H 0.62928 -0.50691 0.88259 +H 0.63905 -0.48633 -0.91438 +H 2.82709 2.11117 0.00193 +H 5.42120 1.30744 0.01520 +H 5.46248 -2.56626 0.02243 +H 6.51577 -1.22083 0.02868 +H 2.74519 -2.11392 -0.00019 + +15 +-1533.55 +C 0.99309 -0.01606 -0.17410 +N 2.42747 0.02887 0.06941 +C 3.09935 1.22878 0.15895 +C 4.40829 1.26217 0.42113 +C 5.18448 -0.00516 0.63071 +N 4.40449 -1.25230 0.52522 +C 3.14945 -1.13028 0.26730 +H 0.63002 -1.03980 -0.31351 +H 0.73997 0.54946 -1.07738 +H 0.45206 0.41993 0.67260 +H 2.50945 2.12663 0.00643 +H 4.93783 2.20539 0.49123 +H 5.99706 -0.04615 -0.10323 +H 5.64490 0.02584 1.62458 +H 2.53839 -2.04471 0.18472 + +19 +-1781.22 +C 1.10930 -0.01300 0.10680 +N 2.56165 0.00266 -0.01565 +C 3.15373 1.03486 0.88665 +C 4.24676 -0.00668 1.27420 +C 4.77199 -0.03087 2.68690 +N 5.33081 0.03449 0.26801 +C 3.17670 -1.05273 0.83864 +H 0.70124 -0.87323 -0.43354 +H 0.68760 0.88826 -0.35183 +H 0.75279 -0.06317 1.14222 +H 2.52053 1.34044 1.73052 +H 3.49816 1.94146 0.37794 +H 3.95352 -0.05298 3.41411 +H 5.37779 0.85686 2.90066 +H 5.39369 -0.91540 2.86450 +H 4.94556 0.12620 -0.67704 +H 5.89084 -0.81593 0.24294 +H 3.54220 -1.92788 0.28993 +H 2.55167 -1.41224 1.66814 + +19 +-1777.5 +C 1.00620 0.01591 0.13632 +N 2.45504 0.04038 -0.03140 +C 3.07183 1.02109 0.89428 +C 4.15502 -0.03903 1.21498 +C 5.43370 -0.00613 0.38644 +N 6.32664 1.05351 0.85803 +C 3.08963 -1.05644 0.73884 +H 0.58201 -0.83099 -0.41395 +H 0.56783 0.92804 -0.28263 +H 0.68375 -0.06477 1.18137 +H 2.46913 1.30116 1.76830 +H 3.42440 1.93769 0.41179 +H 4.37858 -0.13232 2.28614 +H 5.22440 0.14149 -0.67906 +H 5.95601 -0.96373 0.48698 +H 5.91156 1.95986 0.64414 +H 7.19315 1.01669 0.32045 +H 3.45913 -1.88534 0.12683 +H 2.49159 -1.47402 1.55972 + +19 +-1799.97 +C 1.03465 0.01821 0.00653 +N 2.48600 0.00786 0.09415 +C 3.01237 1.08820 0.93007 +C 4.44962 0.64777 1.14486 +C 4.30884 -0.85066 1.39487 +N 5.50770 -1.59000 1.00371 +C 3.01685 -1.24470 0.64638 +H 0.68529 -0.79476 -0.63914 +H 0.68596 0.95470 -0.44197 +H 0.55717 -0.09140 0.98669 +H 2.48614 1.15703 1.89085 +H 2.96013 2.05802 0.42547 +H 5.04314 0.85245 0.24358 +H 4.92221 1.16418 1.98535 +H 4.14801 -1.01078 2.46877 +H 5.68669 -1.42089 0.01287 +H 5.33080 -2.59019 1.08308 +H 3.20476 -1.95886 -0.16345 +H 2.32681 -1.71807 1.35569 + +17 +-1673.22 +C 0.96282 -0.04076 -0.01815 +N 2.40453 0.03638 -0.15845 +C 3.05310 1.27055 0.25267 +C 4.46522 1.27827 -0.30835 +C 5.19072 0.01932 0.14295 +N 4.44491 -1.20882 -0.15028 +C 3.16914 -1.09794 -0.25341 +H 0.49390 0.93370 -0.18973 +H 0.69539 -0.38177 0.98651 +H 0.54136 -0.73922 -0.74828 +H 2.50549 2.14114 -0.12509 +H 3.07186 1.33406 1.34732 +H 5.00595 2.17051 0.02592 +H 4.42805 1.30815 -1.40536 +H 5.39578 0.06103 1.21853 +H 6.16016 -0.03402 -0.36535 +H 2.57373 -2.00523 -0.45251 + +17 +-1673.08 +C 1.12316 0.00647 -0.17071 +N 2.56484 0.01805 -0.25208 +C 3.29294 -1.17933 0.11494 +C 4.66394 -0.61621 0.50433 +N 4.56887 0.86645 0.44472 +C 3.35334 1.10866 0.02793 +C 2.89613 2.52900 -0.13658 +H 0.72762 -0.99537 -0.36850 +H 0.68727 0.68115 -0.91361 +H 0.78924 0.31453 0.82554 +H 3.37036 -1.86838 -0.73186 +H 2.83055 -1.70012 0.95969 +H 5.44376 -0.96277 -0.18213 +H 4.93780 -0.92686 1.51803 +H 1.83330 2.59348 -0.37379 +H 3.46717 2.99320 -0.94594 +H 3.08744 3.08014 0.78836 + +19 +-1793.03 +C 1.01158 0.03801 0.16611 +N 2.46420 0.01158 -0.00297 +C 2.91586 -1.28036 -0.55695 +C 2.63862 -1.47288 -2.06649 +N 3.16034 -0.37239 -2.89470 +C 2.64665 0.90926 -2.38047 +C 2.92284 1.11319 -0.87235 +H 0.69896 0.98323 0.62417 +H 0.69323 -0.75698 0.85006 +H 0.46227 -0.08214 -0.77320 +H 2.47698 -2.11218 0.00815 +H 3.99921 -1.35319 -0.39248 +H 3.10416 -2.40765 -2.39856 +H 1.56231 -1.58274 -2.24507 +H 4.17571 -0.36201 -2.79226 +H 3.11862 1.72292 -2.94336 +H 1.57091 0.97632 -2.58355 +H 4.00637 1.22034 -0.73110 +H 2.48844 2.06513 -0.54310 + +15 +-1647.73 +C 1.20343 -0.23623 -0.63458 +C 2.47463 -0.03358 -0.26824 +C 3.11511 1.25524 -0.16396 +C 4.41904 1.40354 0.14598 +C 4.79235 2.85516 0.19058 +C 3.49189 3.51783 -0.13627 +C 2.54973 2.58489 -0.33279 +H 0.80217 -1.24331 -0.68746 +H 0.53337 0.57652 -0.89182 +H 3.08661 -0.90128 -0.02890 +H 5.11887 0.60399 0.33923 +H 5.55658 3.09019 -0.55572 +H 5.14489 3.14214 1.18548 +H 3.34350 4.58488 -0.19891 +H 1.51700 2.77854 -0.57848 + +15 +-1521.24 +C 1.05955 0.04138 -0.03832 +N 2.44801 0.05334 0.35277 +C 3.17420 1.22105 0.43146 +N 4.41057 1.22239 0.01782 +C 4.69846 -0.12300 -0.45034 +C 4.62450 -1.30751 0.47059 +C 3.39183 -0.89460 -0.27279 +H 0.65186 -0.97222 0.02966 +H 0.93900 0.39657 -1.06657 +H 0.46965 0.68422 0.62365 +H 2.63812 2.10913 0.80198 +H 5.32396 -0.22256 -1.32731 +H 5.12025 -2.21825 0.15864 +H 4.67539 -1.12340 1.53645 +H 3.02939 -1.47515 -1.11048 + +15 +-1534.19 +C 1.10458 -0.03704 -0.23654 +N 2.51537 0.04081 0.04941 +C 3.28122 -1.04504 0.35511 +N 4.54943 -0.86011 0.58260 +C 4.71209 0.62372 0.41124 +C 3.33341 1.14408 0.03136 +C 3.06725 2.42264 -0.25519 +H 0.64738 0.94864 -0.36525 +H 0.57937 -0.53752 0.58441 +H 0.93345 -0.61118 -1.15317 +H 2.77666 -2.02435 0.38776 +H 5.05212 1.05542 1.35790 +H 5.44467 0.81522 -0.37872 +H 3.85042 3.17267 -0.22274 +H 2.07427 2.75612 -0.53027 + +15 +-1505.19 +C 1.11141 0.03769 0.03044 +N 2.48210 0.03301 0.52570 +N 3.10732 1.26179 0.61645 +C 4.32611 1.20208 0.18171 +C 4.68922 -0.10323 -0.38260 +C 4.65403 -1.36591 0.43068 +C 3.39789 -0.85679 -0.21782 +H 0.68955 -0.97251 0.05340 +H 1.05648 0.41590 -0.99609 +H 0.48125 0.67018 0.66438 +H 5.03216 2.04468 0.18479 +H 5.15948 -0.11361 -1.35570 +H 5.11306 -2.25336 0.01306 +H 4.73625 -1.29000 1.50903 +H 3.00454 -1.39533 -1.07247 + +20 +-1912.92 +C 2.58909 -0.90310 -0.40551 +N 2.22198 0.34051 0.25790 +C 3.30942 1.32499 0.23722 +C 3.44078 2.25114 -0.93968 +C 3.00479 2.80278 0.39782 +C 1.57628 3.26526 0.53254 +C 3.99139 3.63472 1.17503 +H 1.74148 -1.59481 -0.38346 +H 3.43526 -1.38607 0.09391 +H 2.84815 -0.72922 -1.45487 +H 1.94609 0.14016 1.21901 +H 4.23889 0.97392 0.68409 +H 2.70677 2.17510 -1.73462 +H 4.43986 2.47434 -1.29619 +H 0.89409 2.71989 -0.12825 +H 1.49580 4.32798 0.27967 +H 1.23042 3.13167 1.56296 +H 5.02015 3.28063 1.04592 +H 3.75679 3.60169 2.24418 +H 3.95379 4.67843 0.84564 + +18 +-1765.12 +C 1.93694 -0.76696 -0.22040 +N 1.83195 0.68518 -0.15762 +C 3.13085 1.32377 0.09497 +C 3.84964 1.98480 -1.04434 +C 3.22971 2.83163 0.03401 +C 4.08027 3.50490 1.02194 +C 5.12781 4.29658 0.75918 +H 0.96018 -1.19628 -0.46112 +H 2.26184 -1.18092 0.73997 +H 2.64127 -1.08069 -0.99795 +H 1.16684 0.93795 0.57297 +H 3.75174 0.82830 0.84084 +H 3.37423 1.99191 -2.01837 +H 4.92760 1.88460 -1.08513 +H 2.33278 3.38269 -0.22930 +H 3.80933 3.35019 2.06610 +H 5.44055 4.49411 -0.26151 +H 5.69367 4.75752 1.56013 + +16 +-1612.12 +C 2.85933 -1.11380 -0.51470 +N 2.34046 0.08791 0.12582 +C 3.33904 1.16715 0.16996 +C 3.45638 2.10447 -0.99699 +C 2.86863 2.59829 0.29736 +C 3.63412 3.50821 1.09902 +C 4.27180 4.27277 1.77069 +H 2.07976 -1.88122 -0.54061 +H 3.71681 -1.51813 0.03291 +H 3.16062 -0.91163 -1.54758 +H 2.03459 -0.14462 1.07132 +H 4.26354 0.91122 0.68578 +H 2.78151 1.97128 -1.83457 +H 4.44895 2.43397 -1.28077 +H 1.79510 2.76409 0.30567 +H 4.83609 4.95233 2.36551 + +19 +-1781.92 +C 1.82195 -0.69356 -0.69246 +N 1.76164 0.60297 -0.03241 +C 3.04926 1.30450 -0.05114 +C 3.23501 2.45368 -1.00495 +C 3.10248 2.71864 0.47311 +C 4.27679 3.16011 1.28245 +N 4.27079 4.61277 1.34210 +H 0.82752 -1.14988 -0.69613 +H 2.50452 -1.37188 -0.17011 +H 2.14695 -0.59312 -1.73270 +H 1.43841 0.47589 0.92671 +H 3.92094 0.68474 0.15020 +H 2.40197 2.73278 -1.64058 +H 4.20486 2.56947 -1.47285 +H 2.17376 3.15067 0.83074 +H 5.22069 2.80993 0.85043 +H 4.19846 2.75245 2.29519 +H 4.35150 4.98645 0.39784 +H 5.09424 4.93152 1.84871 + +19 +-1783.29 +C 2.59501 -0.91018 -0.40247 +N 2.22866 0.32716 0.27229 +C 3.31085 1.31990 0.24229 +C 3.43892 2.24558 -0.93387 +C 3.00804 2.80568 0.39682 +C 1.57549 3.26494 0.52196 +N 3.97703 3.63307 1.14464 +H 1.75235 -1.60789 -0.37304 +H 3.45103 -1.39035 0.08303 +H 2.83905 -0.72931 -1.45448 +H 1.96557 0.12064 1.23558 +H 4.24282 0.97211 0.68485 +H 2.70159 2.17292 -1.72612 +H 4.43420 2.47309 -1.29675 +H 0.89737 2.70865 -0.13349 +H 1.49167 4.32439 0.25574 +H 1.22655 3.14226 1.55296 +H 4.93242 3.31088 0.99810 +H 3.80250 3.55626 2.14616 + +15 +-1521.81 +C 2.91393 -1.09933 -0.48459 +N 2.35349 0.08523 0.15649 +C 3.31096 1.20166 0.19313 +C 3.43332 2.09659 -1.00750 +C 2.78707 2.61904 0.24984 +C 3.48647 3.58279 1.04846 +N 4.05929 4.35822 1.69539 +H 2.16364 -1.89565 -0.50254 +H 3.78968 -1.46841 0.05897 +H 3.20035 -0.88965 -1.52015 +H 2.05800 -0.16460 1.10195 +H 4.22967 0.99419 0.74126 +H 2.79113 1.90658 -1.86021 +H 4.42355 2.44838 -1.27483 +H 1.71010 2.74833 0.22089 + +19 +-1775.44 +C 2.39968 -1.03667 -0.65761 +N 2.10294 0.26873 -0.08035 +C 3.28850 1.13932 -0.04905 +C 3.42409 2.23909 -1.06081 +C 3.11804 2.58190 0.37015 +N 4.15450 3.23671 1.17989 +C 4.08095 2.84497 2.58084 +H 1.48177 -1.62910 -0.71338 +H 3.12033 -1.58462 -0.04281 +H 2.79835 -0.93991 -1.67200 +H 1.74526 0.13618 0.86564 +H 4.20910 0.65808 0.27647 +H 2.63321 2.36575 -1.79011 +H 4.41510 2.45114 -1.44079 +H 2.10307 2.91981 0.57017 +H 4.06273 4.25028 1.10943 +H 4.26651 1.77245 2.69934 +H 3.10466 3.08625 3.01456 +H 4.84839 3.37652 3.15231 + +15 +-1639.01 +C 1.48365 -0.40651 -1.11242 +C 2.08231 0.12238 -0.03486 +C 3.23366 1.09473 0.00736 +C 2.80706 2.43450 0.55302 +C 3.08433 3.40365 -0.33415 +C 3.69953 2.82078 -1.49957 +C 3.79941 1.49402 -1.33260 +H 0.65712 -1.10161 -0.99944 +H 1.78462 -0.15713 -2.12456 +H 1.70812 -0.17878 0.94288 +H 4.03326 0.67613 0.62982 +H 2.35276 2.58546 1.52079 +H 2.89079 4.45839 -0.21151 +H 4.02857 3.38439 -2.35923 +H 4.23591 0.80521 -2.03953 + +20 +-1906.86 +C 2.13406 -0.44499 -1.34144 +N 2.27890 0.14603 -0.01519 +C 3.19519 1.28560 -0.08357 +C 2.42009 2.55892 -0.49470 +C 3.18397 3.29044 0.63232 +C 3.31057 1.91303 1.33685 +C 4.60635 1.66075 2.08184 +H 1.43036 -1.28141 -1.29053 +H 3.08884 -0.83015 -1.71371 +H 1.73447 0.27570 -2.06178 +H 2.58846 -0.57999 0.63155 +H 4.14972 1.12308 -0.59783 +H 1.33556 2.53526 -0.33179 +H 2.61613 2.92663 -1.50550 +H 4.13596 3.72583 0.30451 +H 2.61416 4.05034 1.17340 +H 2.44680 1.71708 1.98930 +H 5.48076 1.87327 1.45759 +H 4.66732 0.61629 2.40444 +H 4.66624 2.29238 2.97399 + +20 +-1910.13 +C 2.07654 -0.71238 -1.27516 +N 1.79341 0.41950 -0.39980 +C 3.01142 1.13142 0.06233 +C 3.78840 0.42434 1.14971 +C 3.77866 1.97669 -0.93206 +C 2.91833 2.65288 0.09897 +C 3.53885 3.47694 1.17550 +H 2.60728 -0.39988 -2.17926 +H 1.13419 -1.17597 -1.58215 +H 2.66428 -1.47950 -0.76385 +H 1.16569 1.05860 -0.88689 +H 4.72094 0.93879 1.40044 +H 4.06192 -0.58981 0.84065 +H 3.18441 0.35322 2.06073 +H 3.44409 2.00717 -1.96254 +H 4.85647 2.03591 -0.83144 +H 1.99255 3.10816 -0.23750 +H 4.57836 3.20086 1.37668 +H 2.96793 3.37669 2.10373 +H 3.53051 4.53310 0.88654 + +20 +-1911.44 +C 2.77420 -0.99716 -0.69314 +N 2.28089 0.21467 -0.05285 +C 3.30630 1.26040 0.02132 +C 3.44260 2.29502 -1.07119 +C 2.57673 2.28937 -2.28562 +C 2.85834 2.68139 0.26384 +C 3.62373 3.56400 1.18846 +H 1.96896 -1.73590 -0.74931 +H 3.60102 -1.43784 -0.12678 +H 3.11185 -0.79621 -1.71479 +H 1.94272 -0.01476 0.88153 +H 4.22855 0.95580 0.51438 +H 4.44771 2.62481 -1.31027 +H 1.53611 2.03632 -2.05977 +H 2.95562 1.56681 -3.01485 +H 2.58614 3.27880 -2.75368 +H 1.79310 2.87704 0.31824 +H 4.70147 3.37814 1.13879 +H 3.29710 3.40044 2.21989 +H 3.44758 4.61436 0.93718 + +19 +-1772.5 +C 2.24385 -0.47294 -1.38054 +N 2.29374 0.11516 -0.04708 +C 3.20841 1.25932 -0.04833 +C 2.45830 2.53818 -0.49690 +C 3.17791 3.26490 0.66972 +C 3.22290 1.89121 1.37729 +N 4.53170 1.70077 1.99905 +H 1.53912 -1.31034 -1.38204 +H 3.22311 -0.85668 -1.68552 +H 1.89567 0.24907 -2.12636 +H 2.55789 -0.60855 0.62106 +H 4.18739 1.10449 -0.51842 +H 1.36708 2.51978 -0.38441 +H 2.70356 2.90526 -1.49724 +H 4.14560 3.69161 0.37717 +H 2.59000 4.03821 1.17196 +H 2.36260 1.68904 2.02474 +H 5.32674 1.91446 1.39835 +H 4.68136 0.75172 2.33710 + +19 +-1781.33 +C 2.14175 -0.74290 -1.29430 +N 1.81358 0.36060 -0.39934 +C 3.00311 1.12112 0.06584 +C 3.79928 0.43980 1.15685 +C 3.75177 1.98807 -0.92115 +C 2.86870 2.64358 0.09571 +N 3.45896 3.46765 1.15098 +H 2.64188 -0.39127 -2.20186 +H 1.22030 -1.25137 -1.59463 +H 2.77692 -1.48533 -0.80276 +H 1.15136 0.97670 -0.87035 +H 4.71224 0.98641 1.41402 +H 4.10934 -0.56346 0.84737 +H 3.19317 0.34592 2.06428 +H 3.42343 2.01296 -1.95387 +H 4.82615 2.08402 -0.81637 +H 1.93521 3.05743 -0.28201 +H 4.40425 3.16926 1.38318 +H 2.91624 3.37436 2.00976 + +19 +-1781.56 +C 2.81959 -1.00148 -0.69306 +N 2.28461 0.19220 -0.05169 +C 3.27965 1.27019 0.03585 +C 3.41134 2.30747 -1.05055 +C 2.56567 2.28496 -2.27895 +C 2.79892 2.68719 0.26881 +N 3.52958 3.57349 1.17698 +H 2.03733 -1.76337 -0.75949 +H 3.65418 -1.41971 -0.12139 +H 3.15983 -0.78557 -1.71063 +H 1.94438 -0.05093 0.87868 +H 4.20139 0.98570 0.54061 +H 4.41001 2.66339 -1.27508 +H 1.52924 1.99920 -2.07269 +H 2.97758 1.57879 -3.00668 +H 2.55328 3.27734 -2.74083 +H 1.72154 2.84393 0.27876 +H 4.53274 3.40055 1.14158 +H 3.24568 3.40341 2.14111 + +20 +-1930.18 +C 2.13650 -0.26876 -1.52254 +N 2.34584 0.12015 -0.13410 +C 3.03876 1.39892 -0.01586 +C 2.22029 2.61045 -0.45665 +C 2.93660 3.79204 0.19311 +C 3.65173 3.22903 1.42224 +C 3.33280 1.73732 1.44620 +H 1.65403 -1.25082 -1.55385 +H 3.08356 -0.34388 -2.06656 +H 1.47653 0.43155 -2.04303 +H 2.89232 -0.60305 0.33388 +H 3.98927 1.36703 -0.56610 +H 1.19346 2.54976 -0.07571 +H 2.17005 2.71719 -1.54453 +H 3.67142 4.22023 -0.49951 +H 2.23312 4.58790 0.45831 +H 4.73195 3.38757 1.32836 +H 3.32595 3.72053 2.34387 +H 4.15887 1.14699 1.85695 +H 2.45049 1.56211 2.07607 + +20 +-1908.05 +C 1.66463 -0.48248 -1.03954 +N 2.26985 0.07371 0.16425 +C 3.13950 1.22330 -0.12623 +C 4.35038 0.91296 -0.98778 +C 2.27285 2.47007 -0.45816 +C 3.12641 3.25698 0.55905 +C 3.44696 1.90872 1.23935 +H 0.93252 -1.24441 -0.75215 +H 2.40684 -0.96777 -1.68086 +H 1.12990 0.27501 -1.62141 +H 2.73722 -0.67352 0.67703 +H 5.02139 1.77582 -1.06019 +H 4.06064 0.64960 -2.01039 +H 4.93038 0.08155 -0.57183 +H 1.21656 2.41096 -0.16707 +H 2.32939 2.83347 -1.48837 +H 3.99988 3.74983 0.11736 +H 2.58472 3.98098 1.17324 +H 4.47058 1.80970 1.61225 +H 2.75686 1.67578 2.06029 + +16 +-1645.9 +C 2.89273 -1.18655 -0.46215 +N 2.34771 0.04810 0.08502 +C 3.31262 1.13826 0.04677 +C 2.80988 2.32040 0.83288 +C 2.72668 3.40385 0.04314 +C 3.13117 3.04633 -1.29183 +C 3.46234 1.74702 -1.32048 +H 2.14124 -1.97865 -0.38373 +H 3.78032 -1.51388 0.08922 +H 3.14589 -1.08592 -1.52196 +H 2.07988 -0.11444 1.05306 +H 4.28623 0.83069 0.44760 +H 2.56476 2.29821 1.88322 +H 2.39717 4.38812 0.33766 +H 3.14093 3.72775 -2.12847 +H 3.79418 1.21101 -2.19562 + +18 +-1789.03 +C 3.01445 -1.08591 -0.53806 +N 2.47731 0.05994 0.18407 +C 3.25823 1.27888 -0.05380 +C 3.20767 1.81892 -1.49699 +C 3.34761 3.29607 -1.30043 +C 3.10911 3.64787 -0.03187 +C 2.77291 2.45961 0.81316 +H 2.41771 -1.97293 -0.30354 +H 4.04990 -1.29329 -0.24966 +H 2.96522 -0.93988 -1.62129 +H 2.47699 -0.14666 1.18286 +H 4.30905 1.08505 0.21325 +H 2.25797 1.59992 -1.99587 +H 4.02676 1.41056 -2.09772 +H 3.56845 3.98737 -2.10174 +H 3.10987 4.66391 0.33749 +H 3.29676 2.48088 1.77356 +H 1.69380 2.43163 0.99957 + +17 +-1777.48 +C 1.22339 0.01422 -1.03217 +C 2.07769 0.28630 -0.03696 +C 3.33359 1.13754 -0.08798 +C 3.87871 1.51854 -1.48124 +C 3.46059 2.94408 -1.64538 +C 3.04359 3.47331 -0.49148 +C 3.10711 2.48554 0.62987 +H 0.35436 -0.61292 -0.85492 +H 1.34167 0.41409 -2.03314 +H 1.85982 -0.14278 0.94132 +H 4.10547 0.56323 0.44164 +H 3.50430 0.88646 -2.29001 +H 4.97369 1.46289 -1.49546 +H 3.52521 3.48126 -2.58146 +H 2.72109 4.49760 -0.36510 +H 3.94947 2.72836 1.28725 +H 2.18730 2.50461 1.22373 + +20 +-1907.53 +C 2.08753 -0.50353 -1.29705 +N 2.26512 0.11719 0.01090 +C 3.22905 1.21318 -0.09324 +C 2.50979 2.50697 -0.53940 +C 3.25307 3.24294 0.60618 +C 4.55437 3.93240 0.22539 +C 3.38936 1.86263 1.30112 +H 1.34878 -1.30745 -1.21995 +H 3.02281 -0.93977 -1.66319 +H 1.71492 0.21321 -2.03618 +H 2.54646 -0.60324 0.67638 +H 4.17534 0.99228 -0.59842 +H 1.41983 2.51505 -0.41257 +H 2.74152 2.84532 -1.55409 +H 2.60943 3.93990 1.15768 +H 5.22533 3.26771 -0.32836 +H 5.08202 4.27450 1.12149 +H 4.35403 4.80774 -0.40078 +H 4.34426 1.67059 1.80022 +H 2.58058 1.66696 2.01677 + +18 +-1788.4 +C 2.49292 -0.42743 -1.65428 +N 2.37407 0.09188 -0.29832 +C 3.21296 1.26378 -0.08011 +C 3.29096 1.60234 1.41952 +C 3.41016 3.12423 1.49442 +C 2.77166 3.55535 0.21653 +C 2.65059 2.53307 -0.63888 +H 1.85807 -1.31298 -1.75835 +H 3.52152 -0.72606 -1.88126 +H 2.15798 0.29996 -2.39983 +H 2.64353 -0.63821 0.35911 +H 4.22626 1.10072 -0.46954 +H 4.13022 1.09877 1.91158 +H 2.37776 1.28950 1.94583 +H 4.45485 3.44982 1.52860 +H 2.88351 3.51827 2.36833 +H 2.46638 4.57139 0.00925 +H 2.23900 2.62093 -1.63408 + +17 +-1677.9 +C 1.13226 -0.00298 0.24862 +N 2.44461 0.08320 -0.37433 +C 3.09384 1.18360 -0.24790 +C 2.64825 2.44186 0.45886 +C 3.47182 3.49137 -0.29276 +C 4.74483 2.76609 -0.73453 +N 4.33194 1.38538 -0.78362 +H 0.79703 -1.04466 0.22996 +H 0.39658 0.58967 -0.30420 +H 1.14990 0.31197 1.29760 +H 2.93768 2.38086 1.51300 +H 1.57742 2.63057 0.37096 +H 2.91495 3.82149 -1.17905 +H 3.68249 4.37606 0.31476 +H 5.09509 3.12216 -1.70729 +H 5.54416 2.88975 0.00251 +H 4.63301 0.76593 -1.52577 + +13 +-1390.3 +C 1.00604 -0.07779 0.00633 +N 2.45919 -0.04824 -0.00545 +C 3.02523 1.09339 -0.00545 +C 2.47518 2.46266 0.00539 +C 3.50049 3.31463 -0.00041 +C 4.66206 2.44159 -0.01422 +N 4.39230 1.18200 -0.01682 +H 0.66954 -1.11931 -0.00028 +H 0.58592 0.40663 -0.88156 +H 0.60134 0.39063 0.90978 +H 1.42684 2.69571 0.01580 +H 3.50529 4.38822 0.00391 +H 5.67215 2.87404 -0.02142 + +15 +-1537.97 +C 1.07431 0.05686 0.23051 +N 2.46869 0.04245 -0.18740 +C 3.05708 1.18009 -0.24184 +C 4.52735 1.27656 -0.67462 +C 4.71793 2.77802 -0.58773 +C 3.59013 3.37727 -0.18466 +N 2.61550 2.45281 0.02384 +H 0.70217 -0.97160 0.27097 +H 0.45030 0.60570 -0.48271 +H 0.95768 0.48787 1.23059 +H 4.65239 0.90460 -1.69439 +H 5.17006 0.73956 0.02723 +H 5.64349 3.28010 -0.82410 +H 3.40730 4.43129 -0.02850 +H 1.68185 2.69382 0.31425 + +15 +-1546.86 +C 3.13478 -1.18045 0.40085 +N 2.54959 0.01389 -0.17405 +C 3.14522 1.22649 -0.08775 +C 2.59539 2.48625 -0.18495 +C 3.64337 3.42831 -0.03613 +C 4.80965 2.71736 0.13327 +N 4.49644 1.38265 0.09002 +H 2.47636 -2.03490 0.21526 +H 3.25573 -1.07478 1.48380 +H 4.10510 -1.40800 -0.05192 +H 1.53065 -0.00022 -0.18531 +H 1.54882 2.70713 -0.34349 +H 3.55493 4.50629 -0.05810 +H 5.83188 3.04163 0.27087 +H 5.16069 0.62717 0.16067 + +19 +-1796.21 +C 2.15544 -0.24349 -1.58365 +N 2.36264 0.12338 -0.18936 +C 3.06852 1.39724 -0.04786 +C 2.27435 2.61854 -0.48462 +C 3.01000 3.76092 0.19954 +N 3.62618 3.21215 1.41796 +C 3.37245 1.76238 1.40997 +H 1.66351 -1.22017 -1.63121 +H 3.10411 -0.32012 -2.12484 +H 1.50465 0.47071 -2.09688 +H 2.89792 -0.61167 0.27247 +H 4.01899 1.35806 -0.59920 +H 1.24114 2.56590 -0.11747 +H 2.24765 2.74172 -1.57156 +H 3.79635 4.14727 -0.45949 +H 2.33586 4.58868 0.43925 +H 4.63118 3.38184 1.38620 +H 4.22829 1.20409 1.80335 +H 2.51137 1.55592 2.05759 + +19 +-1771.71 +C 1.71998 -0.53895 -1.10708 +N 2.29773 0.00030 0.11870 +C 3.13581 1.18958 -0.13748 +C 4.38053 0.92678 -0.96553 +C 2.25991 2.43090 -0.45660 +N 3.02280 3.19873 0.56281 +C 3.37084 1.91223 1.22090 +H 1.01190 -1.33257 -0.84950 +H 2.48365 -0.97895 -1.75600 +H 1.16610 0.21874 -1.66951 +H 2.78066 -0.74382 0.61827 +H 5.02355 1.81318 -1.01552 +H 4.12902 0.65887 -1.99695 +H 4.97732 0.11395 -0.53683 +H 1.19383 2.34962 -0.20942 +H 2.34556 2.82618 -1.47398 +H 3.83321 3.68090 0.17466 +H 4.39013 1.87134 1.61887 +H 2.67920 1.65607 2.03388 + +19 +-1777.57 +C 2.08184 -0.45893 -1.28554 +N 2.27806 0.15019 0.02585 +C 3.23580 1.25336 -0.08391 +C 2.50954 2.54547 -0.52843 +C 3.15674 3.27470 0.66666 +N 4.43185 3.86529 0.24863 +C 3.41005 1.89663 1.31325 +H 1.34942 -1.26781 -1.20328 +H 3.01332 -0.88594 -1.67130 +H 1.69256 0.26240 -2.01111 +H 2.57365 -0.57617 0.67884 +H 4.17827 1.03464 -0.59809 +H 1.41433 2.51632 -0.45463 +H 2.76681 2.90923 -1.52896 +H 2.50614 3.95658 1.21923 +H 5.05438 3.24832 -0.27035 +H 4.98185 4.23363 1.02402 +H 4.38674 1.74220 1.78379 +H 2.63954 1.63625 2.05111 + +15 +-1545.06 +C 2.86712 -1.19121 0.51712 +N 2.35029 0.08807 0.08508 +C 3.11140 1.20037 0.05635 +C 2.60289 2.46482 -0.09829 +N 3.65497 3.34487 -0.08698 +C 4.82692 2.65085 0.07144 +C 4.51575 1.31042 0.16029 +H 2.09210 -1.95610 0.40554 +H 3.16057 -1.15875 1.57147 +H 3.72591 -1.50052 -0.08766 +H 1.34122 0.18219 0.15750 +H 1.58964 2.82185 -0.21926 +H 3.57764 4.34808 -0.18475 +H 5.77707 3.16617 0.10268 +H 5.23198 0.51028 0.28300 + +17 +-1778.55 +C 0.78995 0.50627 -0.04391 +C 2.08116 0.21251 0.16001 +C 3.27305 1.13182 0.04037 +C 3.97968 1.34654 1.39092 +C 3.54557 2.72758 1.88710 +C 3.10868 3.40946 0.63475 +C 2.95626 2.53983 -0.37072 +H 0.02439 -0.25518 0.07313 +H 0.45745 1.50097 -0.32319 +H 2.32462 -0.81240 0.43944 +H 3.97685 0.68828 -0.67426 +H 5.06673 1.34624 1.23471 +H 3.76598 0.56732 2.13061 +H 4.37669 3.25182 2.36843 +H 2.71122 2.65907 2.59360 +H 2.90880 4.46975 0.56781 +H 2.62376 2.80496 -1.36498 + +19 +-1771.56 +C 2.19424 -0.48407 -1.42273 +N 2.30277 0.06099 -0.07539 +C 3.20066 1.22408 -0.08892 +C 2.43163 2.51350 -0.45633 +N 3.11235 3.19723 0.67898 +C 3.26070 1.85919 1.32853 +C 4.57057 1.72167 2.08173 +H 1.50431 -1.33413 -1.41714 +H 3.16296 -0.83935 -1.79017 +H 1.79606 0.25563 -2.12552 +H 2.61092 -0.67889 0.55466 +H 4.17155 1.09261 -0.58095 +H 1.34100 2.48016 -0.33955 +H 2.66183 2.93379 -1.44038 +H 3.99917 3.62369 0.41049 +H 2.40540 1.62376 1.97840 +H 5.43289 1.98677 1.46004 +H 4.70813 0.68900 2.41935 +H 4.57925 2.36513 2.96759 + +19 +-1779.91 +C 0.79139 1.44136 0.80505 +N 1.77398 0.95701 -0.15087 +C 3.14686 1.47993 0.08807 +C 3.93011 0.88093 1.25618 +N 3.66834 -0.55457 1.37454 +C 3.92810 1.83414 -1.16109 +C 3.42406 2.92436 -0.26644 +H 1.06619 1.19838 1.83558 +H -0.17799 0.97834 0.59696 +H 0.66161 2.52466 0.71933 +H 1.82143 -0.06341 -0.12887 +H 3.64211 1.38152 2.18710 +H 5.00666 1.03526 1.12071 +H 2.71652 -0.67470 1.71634 +H 4.27180 -0.93611 2.10088 +H 3.44300 1.70329 -2.12237 +H 4.99351 1.63828 -1.18273 +H 4.14923 3.47271 0.32359 +H 2.60483 3.53408 -0.63048 + +19 +-1765.87 +C 2.16051 -0.55581 -1.31613 +N 2.29377 0.07079 -0.00599 +C 3.24797 1.18777 -0.09152 +C 2.54238 2.48723 -0.54463 +N 3.11980 3.19818 0.62464 +C 4.38396 3.84099 0.26743 +C 3.36137 1.88957 1.28291 +H 1.42942 -1.36781 -1.25729 +H 3.11077 -0.98166 -1.65380 +H 1.80120 0.15502 -2.06665 +H 2.56392 -0.64019 0.67352 +H 4.21077 0.97107 -0.56824 +H 1.44526 2.46453 -0.51625 +H 2.83929 2.86023 -1.53154 +H 4.88214 4.20742 1.17191 +H 4.19018 4.71218 -0.36826 +H 5.08584 3.18667 -0.26238 +H 4.32688 1.77406 1.78836 +H 2.57712 1.63939 2.00905 + +15 +-1536.97 +C 1.08973 -0.01928 -0.15459 +N 2.50035 0.05299 0.19221 +C 3.07565 1.19848 0.14014 +N 4.39369 1.34973 0.46918 +C 4.72808 2.74276 0.61626 +C 3.47499 3.38248 0.09085 +C 2.49576 2.51410 -0.20338 +H 0.76677 -1.06441 -0.11343 +H 0.90242 0.33815 -1.17261 +H 0.47412 0.54181 0.55632 +H 4.78656 0.65396 1.08785 +H 5.59976 3.00524 0.01133 +H 4.89749 3.00867 1.66363 +H 3.38370 4.45261 -0.02715 +H 1.50568 2.70400 -0.57212 + +20 +-1910.69 +C 1.11959 0.39628 0.94919 +N 2.57409 0.43285 0.89453 +C 3.03642 1.47553 -0.01607 +C 4.53353 1.45747 0.00642 +C 5.31570 0.63695 -0.99217 +C 5.31288 2.14065 -1.09138 +C 6.53781 2.92132 -0.75499 +H 0.80188 -0.36794 1.66428 +H 0.68828 0.14763 -0.02512 +H 0.71115 1.35341 1.28822 +H 2.92368 -0.46759 0.56903 +H 2.69016 2.45998 0.31906 +H 2.65623 1.30401 -1.03046 +H 4.92203 1.53913 1.01686 +H 4.77329 0.08090 -1.74848 +H 6.21278 0.13941 -0.64086 +H 4.76351 2.59246 -1.90995 +H 7.11792 2.45247 0.04761 +H 6.26321 3.92972 -0.43090 +H 7.18325 3.00853 -1.63414 + +19 +-1780.49 +C 1.17788 1.06624 -0.87095 +N 2.41881 1.25324 -0.13206 +C 3.50215 1.65436 -1.02451 +C 4.72844 1.84795 -0.18663 +C 5.70913 0.72112 0.01485 +C 6.08306 1.89692 -0.84223 +N 7.08491 2.84204 -0.35836 +H 0.37654 0.80044 -0.17527 +H 1.26724 0.26074 -1.60670 +H 0.87749 1.98644 -1.38201 +H 2.67305 0.37830 0.32583 +H 3.26023 2.60206 -1.51903 +H 3.66978 0.89574 -1.79874 +H 4.54751 2.52375 0.64283 +H 5.53078 -0.22511 -0.48511 +H 6.17175 0.61751 0.98918 +H 6.12645 1.71651 -1.91473 +H 7.05006 2.93239 0.65696 +H 6.90173 3.77631 -0.72349 + +19 +-1776.73 +C 2.96616 -1.01974 -0.59102 +N 2.34327 0.15501 0.01859 +C 1.73048 -0.20096 1.29819 +C 3.30441 1.26468 0.16779 +C 3.56764 2.17534 -1.00163 +C 2.79793 2.69054 0.17506 +N 3.40596 3.68775 1.05894 +H 3.38053 -0.76867 -1.57389 +H 2.22560 -1.81083 -0.75377 +H 3.77608 -1.42306 0.02789 +H 0.97374 -0.98170 1.16208 +H 1.21645 0.66411 1.73215 +H 2.47137 -0.55677 2.02360 +H 4.16149 1.04328 0.80150 +H 3.01830 2.00581 -1.92053 +H 4.58085 2.52546 -1.15568 +H 1.73069 2.83428 0.01741 +H 4.40048 3.51185 1.19232 +H 2.98354 3.63985 1.98578 + +20 +-1909.13 +C 1.11059 2.25257 -0.28806 +N 2.55184 2.21178 -0.49399 +C 3.17265 1.18708 0.34720 +C 4.67417 1.14930 0.09440 +C 5.52609 2.31694 0.66755 +C 6.61595 1.27225 0.97981 +C 5.49205 0.21768 1.02859 +H 0.67035 3.01541 -0.93743 +H 0.86017 2.50713 0.74833 +H 0.64561 1.29469 -0.54289 +H 2.94550 3.12360 -0.26269 +H 2.74832 0.20502 0.10682 +H 2.96928 1.38961 1.40577 +H 4.90080 0.95251 -0.96471 +H 5.10428 2.79102 1.56173 +H 5.80792 3.09400 -0.04766 +H 7.32886 1.11969 0.16160 +H 7.16743 1.42352 1.91093 +H 5.74551 -0.76281 0.61750 +H 5.06181 0.08307 2.02875 + +20 +-1901.27 +C 2.10978 -0.32213 -1.33449 +N 2.31238 0.15075 0.04040 +C 2.88848 -0.93676 0.84063 +C 3.24243 1.29266 0.02980 +C 2.52904 2.55592 -0.52391 +C 3.20841 3.33806 0.62053 +C 3.22092 2.01029 1.40719 +H 1.63658 0.44921 -1.95104 +H 1.43248 -1.18339 -1.34594 +H 3.04978 -0.61652 -1.81543 +H 2.21747 -1.80293 0.84651 +H 3.01010 -0.63506 1.88611 +H 3.86476 -1.25963 0.46115 +H 4.24445 1.11314 -0.37973 +H 1.43418 2.56014 -0.45284 +H 2.81871 2.86025 -1.53330 +H 4.20703 3.71431 0.36895 +H 2.62072 4.14780 1.05987 +H 4.09871 1.85035 2.03911 +H 2.31726 1.86337 2.01186 + +20 +-1902.25 +C 2.83510 -0.75037 -1.51699 +N 2.13113 0.31782 -0.80931 +C 1.21400 1.01629 -1.70176 +C 3.03158 1.16507 0.02371 +C 3.29880 0.58803 1.39969 +C 4.16741 1.91532 -0.64430 +C 3.01751 2.67929 -0.06527 +H 3.45457 -1.33672 -0.82939 +H 3.48067 -0.36274 -2.31285 +H 2.12210 -1.45211 -1.96534 +H 1.74090 1.56339 -2.49173 +H 0.58659 1.71921 -1.14259 +H 0.52530 0.31002 -2.18045 +H 3.91548 1.25595 2.01162 +H 3.82562 -0.36799 1.32325 +H 2.35631 0.42304 1.93116 +H 4.25508 1.88990 -1.72415 +H 5.12265 1.96676 -0.13329 +H 3.19412 3.25171 0.83978 +H 2.35915 3.18958 -0.75601 + +17 +-1764.64 +C 1.00000 0.00000 0.00000 +C 2.19016 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 4.21643 1.12585 0.85168 +C 5.63324 0.64979 1.12695 +C 5.47145 -0.83943 1.39187 +C 4.22868 -1.27500 0.61188 +H -0.06568 -0.00003 0.00024 +H 4.00810 0.10331 -1.02708 +H 3.66748 1.24245 1.79540 +H 4.19958 2.09086 0.33401 +H 6.26226 0.80857 0.24344 +H 6.09321 1.17432 1.96982 +H 6.36124 -1.40230 1.09231 +H 5.31455 -1.01711 2.46206 +H 4.48895 -1.99356 -0.17311 +H 3.52826 -1.78235 1.28723 + +20 +-1911.2 +C 1.53109 0.67492 0.79632 +N 2.97392 0.71009 0.98098 +C 3.63031 1.36624 -0.14711 +C 5.12603 1.38584 0.09779 +C 5.56692 2.17135 1.31073 +C 5.94335 0.17021 -0.29284 +C 6.03200 1.42286 -1.11718 +H 1.06271 0.21367 1.67111 +H 1.25320 0.08743 -0.08456 +H 1.11810 1.68459 0.69768 +H 3.33106 -0.24001 1.06254 +H 3.27443 2.39658 -0.25689 +H 3.40149 0.83197 -1.07819 +H 6.65433 2.30082 1.33887 +H 5.27339 1.65695 2.23126 +H 5.11230 3.16697 1.30937 +H 5.43416 -0.68394 -0.72415 +H 6.79898 -0.09601 0.31840 +H 6.94882 2.00029 -1.06661 +H 5.58277 1.41369 -2.10415 + +19 +-1777.44 +C 2.40012 -0.39114 -1.09621 +N 2.40519 0.29153 0.18761 +C 3.21953 1.51657 0.18451 +C 4.71922 1.23753 0.05264 +C 5.67725 2.33912 0.55974 +C 6.50487 1.16679 1.11302 +N 5.25940 0.36637 1.14069 +H 1.70435 -1.23445 -1.05320 +H 3.38541 -0.79079 -1.35262 +H 2.06201 0.27181 -1.89843 +H 2.77807 -0.32552 0.91190 +H 3.01796 2.03745 1.12839 +H 2.88794 2.19220 -0.61249 +H 4.99350 0.88126 -0.95057 +H 5.26426 2.99497 1.33524 +H 6.16106 2.94835 -0.20777 +H 7.26013 0.78286 0.41724 +H 6.96772 1.33150 2.08935 +H 5.37737 -0.61038 0.87746 + +19 +-1779.09 +C 2.06523 -0.35182 1.52920 +N 3.40995 0.20552 1.46407 +C 3.64543 0.83438 0.16155 +C 5.03285 1.45012 0.14584 +C 5.23104 2.62759 1.06880 +C 6.22088 0.55234 -0.13745 +N 5.73499 1.47693 -1.15250 +H 1.90358 -0.79632 2.51557 +H 1.91861 -1.13432 0.77835 +H 1.30665 0.42511 1.39051 +H 4.08729 -0.54585 1.58987 +H 2.90643 1.62284 -0.02410 +H 3.54465 0.08927 -0.63819 +H 6.19821 3.11718 0.91074 +H 5.19339 2.30525 2.11399 +H 4.44835 3.37522 0.91007 +H 6.04723 -0.49832 -0.33506 +H 7.17817 0.78270 0.31410 +H 6.34025 2.29704 -1.22310 + +19 +-1772.08 +C 1.34405 0.33274 -0.13565 +N 2.62932 0.83196 0.33745 +C 3.48909 1.19273 -0.79152 +C 4.76326 1.76141 -0.24312 +C 5.96152 0.87201 0.01071 +N 5.94698 1.81133 -1.10588 +C 6.76216 3.00215 -0.87907 +H 0.70596 0.10085 0.72217 +H 1.46240 -0.58158 -0.72545 +H 0.82358 1.08360 -0.73884 +H 3.08845 0.10180 0.88094 +H 3.00467 1.95646 -1.40969 +H 3.68499 0.31643 -1.42064 +H 4.58697 2.60288 0.41848 +H 5.89964 -0.17559 -0.25994 +H 6.59236 1.08534 0.86524 +H 6.32895 3.85266 -1.41511 +H 7.76819 2.83614 -1.27726 +H 6.86318 3.28645 0.17551 + +19 +-1771.9 +C 1.13797 2.29148 -0.03373 +N 2.57584 2.33396 -0.27160 +C 3.25205 1.22659 0.41193 +C 4.73962 1.24779 0.09770 +C 5.60654 2.31110 0.80533 +N 6.65347 1.27978 0.99409 +C 5.60321 0.23972 0.88454 +H 0.65888 3.12583 -0.55470 +H 0.90525 2.38117 1.03194 +H 0.69974 1.36601 -0.42060 +H 2.93889 3.22130 0.07743 +H 2.83291 0.27335 0.06755 +H 3.08443 1.29198 1.49424 +H 4.93549 1.19448 -0.98368 +H 5.20030 2.69097 1.75018 +H 5.90797 3.16173 0.18737 +H 7.32223 1.25032 0.22314 +H 5.90310 -0.65696 0.33432 +H 5.19835 -0.06585 1.85677 + +19 +-1764.28 +C 2.18870 -0.37528 -1.34541 +N 2.34410 0.10494 0.03046 +C 2.93746 -0.95446 0.85152 +C 3.23858 1.28126 0.03516 +C 2.51119 2.53703 -0.50802 +N 3.10084 3.31342 0.61857 +C 3.15648 2.03883 1.38595 +H 1.70876 0.38199 -1.97505 +H 1.53718 -1.25655 -1.37202 +H 3.14842 -0.64313 -1.80403 +H 2.29513 -1.84274 0.85235 +H 3.02784 -0.63839 1.89650 +H 3.93184 -1.24908 0.49587 +H 4.25531 1.13354 -0.34988 +H 1.41424 2.51680 -0.47998 +H 2.82683 2.87154 -1.50150 +H 4.02368 3.69030 0.40287 +H 4.03246 1.93942 2.03509 +H 2.25575 1.86633 1.98798 + +19 +-1778.2 +C 3.40577 -0.64582 -2.23592 +N 4.39443 0.10132 -1.46788 +C 3.78703 1.29501 -0.86621 +C 4.75711 2.04248 0.00836 +N 5.98340 1.39275 0.49433 +C 6.12179 2.46314 -0.48915 +C 6.70149 3.76702 -0.06194 +H 3.87281 -1.54241 -2.65491 +H 3.01258 -0.05055 -3.06654 +H 2.57394 -0.97277 -1.60377 +H 5.14038 0.39337 -2.09726 +H 2.93403 0.99942 -0.24362 +H 3.41682 1.97202 -1.64492 +H 4.25158 2.68728 0.71768 +H 6.01815 0.46245 0.06059 +H 6.44760 2.17480 -1.47974 +H 6.44754 4.01693 0.97385 +H 6.32868 4.57041 -0.70536 +H 7.79257 3.74217 -0.14810 + +19 +-1780.39 +C 0.97411 1.05718 0.49584 +N 2.41292 0.97118 0.70437 +C 3.13657 1.55378 -0.43469 +C 4.63501 1.46623 -0.14422 +N 5.05365 1.89120 1.21360 +C 5.43753 0.37230 -0.81547 +C 5.58435 1.79234 -1.27337 +H 0.45464 0.64051 1.36306 +H 0.66226 0.49185 -0.38858 +H 0.65119 2.09774 0.38764 +H 2.68439 -0.00900 0.78741 +H 2.86662 2.61028 -0.55426 +H 2.88802 1.02664 -1.36262 +H 5.61174 1.16413 1.65611 +H 4.20041 1.93843 1.78250 +H 4.92643 -0.31986 -1.47382 +H 6.27225 -0.06972 -0.28385 +H 6.50253 2.31633 -1.03130 +H 5.16825 2.06532 -2.23564 + +20 +-1909.24 +C 1.09291 -0.01844 0.24018 +N 2.52768 0.07294 0.00470 +C 2.98387 1.46224 0.09114 +C 4.47819 1.55688 -0.23849 +C 4.97702 2.96915 -0.12328 +C 6.05704 3.46565 -1.05001 +C 4.65341 3.98825 -1.18571 +H 0.78068 -1.06590 0.18552 +H 0.52690 0.54065 -0.51228 +H 0.82965 0.35307 1.23574 +H 2.73948 -0.29695 -0.92173 +H 2.80852 1.85220 1.10122 +H 2.41926 2.09086 -0.60865 +H 4.65888 1.16861 -1.24878 +H 5.05378 0.92771 0.45182 +H 5.00631 3.30647 0.90759 +H 6.42701 2.80491 -1.82583 +H 6.80918 4.13202 -0.64277 +H 4.45749 5.00540 -0.86697 +H 4.07799 3.67641 -2.04967 + +20 +-1904.2 +C 1.37714 -0.45866 -0.01648 +N 2.82854 -0.33075 -0.17287 +C 3.21430 -0.73315 -1.52709 +C 3.23888 1.04789 0.12836 +C 4.73380 1.17094 0.17934 +C 5.50500 1.76032 -0.97700 +C 5.36882 2.53430 0.30307 +H 1.07481 -0.21024 1.00691 +H 1.05968 -1.49252 -0.19225 +H 0.82821 0.19270 -0.70654 +H 2.86013 -1.74815 -1.74112 +H 4.30304 -0.76765 -1.63467 +H 2.80833 -0.06089 -2.29117 +H 2.86453 1.32526 1.12196 +H 2.80536 1.75804 -0.58784 +H 5.19045 0.36987 0.75144 +H 4.95591 2.11145 -1.84317 +H 6.47001 1.32563 -1.21122 +H 6.24510 2.62763 0.93468 +H 4.72807 3.40846 0.30305 + +15 +-1628.79 +C 1.00000 0.00000 0.00000 +C 2.19016 0.00000 0.00000 +C 3.59616 0.00000 0.00000 +C 4.34598 -1.10461 -0.07332 +C 5.80321 -0.78240 -0.05571 +C 5.81930 0.72313 -0.32012 +C 4.43659 1.23512 0.08094 +H -0.06490 -0.00190 -0.00017 +H 3.96246 -2.11418 -0.12312 +H 6.23601 -1.02559 0.92073 +H 6.35160 -1.32362 -0.83271 +H 5.98538 0.90839 -1.38917 +H 6.62196 1.23043 0.22418 +H 4.09710 2.02064 -0.60163 +H 4.44025 1.62940 1.10340 + +19 +-1911.76 +C 1.01084 0.00471 0.07630 +C 2.52302 -0.00058 -0.07951 +C 3.23162 1.03450 -1.02313 +C 2.85673 0.05223 -2.17463 +C 3.22388 -0.99104 -1.07667 +C 4.71887 -0.75645 -0.84693 +C 4.72492 0.77760 -0.80771 +H 0.69900 0.85058 0.69888 +H 0.67810 -0.91377 0.57166 +H 0.47461 0.08169 -0.87347 +H 2.94570 -0.03260 0.93557 +H 2.86529 2.05928 -1.06094 +H 3.49606 0.07274 -3.06374 +H 1.81774 0.06350 -2.51611 +H 2.85006 -2.00959 -1.16668 +H 5.06597 -1.19149 0.09568 +H 5.33003 -1.14768 -1.66654 +H 5.33816 1.20502 -1.60756 +H 5.07630 1.16168 0.15491 + +20 +-1910.97 +C 1.16271 -0.01187 0.03904 +N 2.58970 0.16597 0.26555 +C 2.98751 1.57452 0.35705 +C 2.37668 2.29282 1.56103 +C 4.49381 1.55929 0.47880 +C 5.36332 1.60114 -0.75379 +C 5.30529 2.79161 0.16160 +H 0.95338 -1.07447 -0.12524 +H 0.81981 0.53633 -0.84494 +H 0.57259 0.29503 0.90809 +H 3.09706 -0.25888 -0.51041 +H 2.69813 2.10313 -0.55996 +H 2.59499 1.76483 2.49659 +H 1.29121 2.39049 1.46540 +H 2.78703 3.30514 1.65527 +H 4.83182 0.95514 1.31593 +H 4.89089 1.69021 -1.72648 +H 6.26835 1.00329 -0.75455 +H 6.16841 2.99712 0.78390 +H 4.78989 3.67835 -0.18706 + +19 +-1776.93 +C 2.68664 -0.91789 -0.58123 +N 3.50180 0.23427 -0.94155 +C 3.27079 1.34507 -0.01285 +C 4.08038 2.57575 -0.43782 +C 3.91168 3.70730 0.53236 +C 3.86897 5.12927 0.03483 +N 2.66730 4.47210 0.53887 +H 2.87991 -1.73552 -1.28291 +H 1.61741 -0.68310 -0.62577 +H 2.93210 -1.27989 0.42281 +H 3.25427 0.53289 -1.88487 +H 3.56413 1.04987 1.00260 +H 2.20476 1.60333 0.01269 +H 3.78259 2.88239 -1.44784 +H 5.14711 2.32004 -0.48657 +H 4.36928 3.50979 1.49534 +H 3.88940 5.31554 -1.03294 +H 4.29106 5.91224 0.65276 +H 2.44397 4.79740 1.48135 + +19 +-1771.14 +C 2.46634 -1.14291 -0.13026 +N 3.74920 -0.43459 -0.15479 +C 4.27869 -0.42752 -1.51935 +C 3.56480 0.92912 0.37141 +C 4.87907 1.64005 0.53531 +C 5.31949 2.68569 -0.45869 +N 4.88228 3.06752 0.87762 +H 2.07859 -1.20695 0.89278 +H 2.58738 -2.17394 -0.48208 +H 1.71152 -0.65252 -0.75554 +H 4.37068 -1.45145 -1.90031 +H 5.28899 -0.00611 -1.54896 +H 3.64359 0.13922 -2.20946 +H 3.11048 0.86751 1.36869 +H 2.87640 1.50669 -0.26011 +H 5.62530 1.03511 1.03791 +H 4.65097 2.95275 -1.26852 +H 6.37639 2.78094 -0.67572 +H 5.68162 3.28627 1.47621 + +19 +-1778.08 +C 1.51349 -0.12778 0.55586 +N 2.92674 0.20079 0.67632 +C 3.18628 1.65011 0.65348 +C 2.51126 2.40112 1.80412 +C 4.68828 1.80458 0.75536 +C 5.53760 1.88188 -0.49050 +N 5.32484 3.05950 0.34215 +H 1.40351 -1.21281 0.45339 +H 1.06126 0.33759 -0.32790 +H 0.95199 0.16240 1.44748 +H 3.42209 -0.22178 -0.10884 +H 2.83365 2.06779 -0.29856 +H 2.79121 1.98028 2.77640 +H 1.42045 2.37759 1.71836 +H 2.81202 3.45505 1.80551 +H 5.10401 1.32863 1.63753 +H 5.05331 1.90190 -1.45882 +H 6.52768 1.44461 -0.47153 +H 6.14098 3.24957 0.92744 + +22 +-2048.32 +C 0.98046 -0.07710 -0.05694 +N 2.44101 0.04426 -0.08205 +C 2.97040 -0.79189 -1.16378 +C 2.95005 1.44713 -0.07290 +C 2.52222 2.27093 -1.30564 +C 2.45286 2.18001 1.19677 +C 4.49594 1.45442 0.00206 +H 0.54351 0.40563 0.82138 +H 0.68903 -1.13141 0.02051 +H 0.50930 0.33100 -0.95656 +H 2.60269 -1.82000 -1.06409 +H 4.06025 -0.87333 -1.12182 +H 2.67952 -0.43047 -2.15516 +H 2.88932 1.83201 -2.23896 +H 2.92729 3.28834 -1.24992 +H 1.43433 2.36492 -1.37891 +H 2.67344 1.60145 2.10144 +H 1.37599 2.37572 1.16872 +H 2.94234 3.15528 1.30588 +H 4.85688 0.82698 0.82488 +H 4.87750 2.46808 0.17295 +H 4.95719 1.10233 -0.92678 + +20 +-1909.28 +C 2.14336 -1.34693 -0.08829 +N 3.58884 -1.10785 -0.13736 +C 4.12589 -1.60599 -1.40623 +C 3.85903 0.32875 0.03788 +C 5.32938 0.67002 0.14713 +C 6.08527 0.04401 1.28489 +C 5.92647 1.51275 -0.71403 +H 1.73070 -1.02671 0.87400 +H 1.92565 -2.41597 -0.18185 +H 1.60978 -0.81628 -0.88650 +H 3.88598 -2.66841 -1.53212 +H 5.21850 -1.54035 -1.42854 +H 3.72641 -1.06076 -2.26857 +H 3.38621 0.67043 0.96999 +H 3.38829 0.90548 -0.77073 +H 5.59018 0.26036 2.23783 +H 7.11034 0.42635 1.35340 +H 6.14579 -1.04244 1.16079 +H 5.37875 1.97004 -1.53182 +H 6.97990 1.76020 -0.62805 + +20 +-1905.71 +C 1.15236 -0.28507 -0.04313 +N 2.60797 -0.22620 0.12081 +C 3.22937 -1.33419 -0.60751 +C 3.10993 1.08616 -0.33256 +C 4.59265 1.33156 0.00304 +C 5.03558 2.70676 -0.41973 +C 5.52988 3.62847 0.41734 +H 0.66529 0.50028 0.54533 +H 0.76042 -1.23880 0.32732 +H 0.84919 -0.17105 -1.09066 +H 2.80546 -2.29230 -0.28615 +H 4.30135 -1.39606 -0.39645 +H 3.09082 -1.24583 -1.69146 +H 2.52697 1.87420 0.16439 +H 2.94578 1.20756 -1.41176 +H 5.22973 0.60891 -0.51799 +H 4.75418 1.18768 1.07887 +H 4.95641 2.94522 -1.47863 +H 5.63719 3.43476 1.47969 +H 5.84196 4.60173 0.05077 + +18 +-1750.31 +C 0.89988 -0.36648 0.24583 +N 2.27061 -0.15477 -0.22507 +C 2.63211 -1.21186 -1.17461 +C 2.43677 1.16813 -0.86216 +C 2.31913 2.34892 0.11594 +C 2.57111 3.63013 -0.56749 +C 2.77069 4.67619 -1.12141 +H 0.64518 0.33054 1.04999 +H 0.79048 -1.37004 0.67312 +H 0.16422 -0.25569 -0.55896 +H 2.55068 -2.19799 -0.70359 +H 3.67531 -1.10508 -1.49238 +H 1.99544 -1.20143 -2.06687 +H 1.72102 1.29140 -1.68675 +H 3.43783 1.21590 -1.31328 +H 3.03665 2.22468 0.93569 +H 1.31938 2.38453 0.56181 +H 2.94678 5.60636 -1.61160 + +18 +-1766.81 +C 1.14212 -0.45629 0.48660 +N 2.57091 -0.16341 0.48311 +C 2.84488 1.27168 0.35379 +C 2.41551 2.02248 1.58671 +C 1.57257 3.06549 1.59354 +C 4.33130 1.43435 0.15565 +C 4.90741 2.02274 -0.90161 +H 0.99837 -1.54123 0.47893 +H 0.64113 -0.04823 -0.39697 +H 0.65210 -0.07558 1.38776 +H 2.98960 -0.62845 -0.32175 +H 2.32258 1.66182 -0.53052 +H 2.82381 1.67293 2.53288 +H 1.13375 3.44969 0.67842 +H 1.30478 3.55351 2.52541 +H 4.96995 1.03634 0.94282 +H 4.32126 2.43933 -1.71434 +H 5.98816 2.10121 -0.96919 + +16 +-1608.42 +C 1.05507 -0.12547 -0.02350 +N 2.49527 0.00436 0.15424 +C 2.96070 1.38568 0.00000 +C 2.48900 2.24100 1.14810 +C 1.75713 3.35721 1.02914 +C 4.40470 1.38568 0.00000 +C 5.59486 1.38568 0.00000 +H 0.78246 -1.18529 0.01820 +H 0.72754 0.26498 -0.99259 +H 0.49955 0.37712 0.77482 +H 2.96453 -0.56316 -0.54954 +H 2.60528 1.79045 -0.95636 +H 2.76994 1.90181 2.14401 +H 1.44509 3.73720 0.06242 +H 1.45307 3.91385 1.91169 +H 6.66009 1.38400 0.00858 + +13 +-1491.94 +C 1.00000 0.00000 0.00000 +C 2.19016 0.00000 0.00000 +C 3.59616 0.00000 0.00000 +C 4.37302 1.09620 -0.00504 +C 5.76076 0.69775 -0.00214 +C 5.84196 -0.64009 0.00471 +C 4.45871 -1.23157 0.00669 +H -0.06506 0.00214 -0.00001 +H 4.03835 2.12182 -0.01006 +H 6.58975 1.38845 -0.00497 +H 6.75332 -1.21832 0.00836 +H 4.29488 -1.84388 -0.88626 +H 4.29367 -1.83492 0.90562 + +20 +-1911.6 +C 3.34020 -0.61626 -1.04102 +N 2.78576 0.21192 0.02124 +C 3.07122 1.65512 -0.08548 +C 2.40376 2.24761 -1.34309 +C 2.40782 2.31697 1.14195 +C 4.56618 1.90895 0.01707 +C 5.35278 2.55083 -0.86090 +H 3.05611 -1.65836 -0.86168 +H 4.43388 -0.57978 -1.06940 +H 2.94383 -0.34884 -2.02462 +H 3.11477 -0.13287 0.92122 +H 2.85296 1.87785 -2.27143 +H 2.48523 3.34148 -1.35619 +H 1.33440 2.00480 -1.37483 +H 2.80863 1.92559 2.08560 +H 1.32371 2.14828 1.15064 +H 2.57100 3.40196 1.14410 +H 5.04492 1.52221 0.91682 +H 4.97453 2.97146 -1.78588 +H 6.41458 2.66481 -0.66580 + +18 +-1753.66 +C 1.09841 -0.25954 0.02506 +N 2.53266 -0.02298 0.01314 +C 2.96070 1.38568 0.00000 +C 2.46910 2.11806 -1.26200 +C 2.46989 2.13451 1.25065 +C 4.40470 1.38568 0.00000 +C 5.59486 1.38568 0.00000 +H 0.91866 -1.33970 0.04695 +H 0.60442 0.12989 -0.86964 +H 0.61833 0.15479 0.91552 +H 2.94112 -0.49262 -0.79450 +H 2.76659 1.58888 -2.17626 +H 2.89452 3.12821 -1.32439 +H 1.37896 2.22814 -1.27621 +H 2.76016 1.61292 2.17237 +H 1.38016 2.25429 1.26063 +H 2.90252 3.14278 1.30496 +H 6.66014 1.37906 0.00618 + +20 +-1915.38 +C 1.05042 -0.08509 0.39278 +N 2.49733 0.07703 0.43296 +C 2.92978 1.45236 0.15696 +C 2.45835 2.44625 1.22159 +C 4.43700 1.45090 0.11858 +C 5.17459 1.84503 -0.93240 +C 6.66840 1.84265 -0.94678 +H 0.80487 -1.14854 0.47966 +H 0.62565 0.27926 -0.54805 +H 0.56390 0.42161 1.23139 +H 2.90932 -0.52742 -0.27868 +H 2.53945 1.76874 -0.81911 +H 2.74288 2.12437 2.23022 +H 1.37066 2.57007 1.19995 +H 2.89723 3.43661 1.05271 +H 4.93547 1.10496 1.02305 +H 4.68416 2.19346 -1.83908 +H 7.09124 1.48351 -0.00313 +H 7.04069 2.85651 -1.12289 +H 7.03281 1.19713 -1.75160 + +22 +-2055.72 +C 1.64418 -0.48393 0.47745 +N 3.01557 -0.10224 0.78991 +C 3.37075 1.24891 0.32314 +C 2.51263 2.32830 0.99805 +C 4.88630 1.54226 0.53882 +C 5.33596 1.41477 1.99933 +C 5.77613 0.66579 -0.35196 +H 1.49408 -1.53376 0.74777 +H 1.42738 -0.37991 -0.59009 +H 0.92037 0.09711 1.05500 +H 3.64347 -0.78125 0.36126 +H 3.18303 1.30696 -0.75780 +H 2.51469 2.23005 2.08887 +H 1.47224 2.27796 0.65938 +H 2.87903 3.32997 0.74772 +H 5.06680 2.58186 0.23234 +H 5.22068 0.39182 2.37098 +H 4.76784 2.08271 2.65287 +H 6.39285 1.68520 2.09876 +H 5.74223 -0.38768 -0.05813 +H 6.81989 0.99186 -0.28649 +H 5.47187 0.74101 -1.40058 + +20 +-1914.62 +C 3.10293 -0.99074 -0.55555 +N 2.66521 -0.01714 0.43343 +C 3.34852 1.27329 0.30789 +C 2.64120 2.28250 1.21965 +C 4.83881 1.20730 0.61149 +C 5.27496 0.74038 1.97512 +C 5.75171 1.56254 -0.31126 +H 2.49466 -1.89614 -0.46308 +H 4.14835 -1.28200 -0.41439 +H 2.96981 -0.61241 -1.57436 +H 2.79155 -0.38874 1.37163 +H 3.20064 1.63683 -0.71849 +H 2.64290 1.96564 2.26849 +H 1.59559 2.41032 0.91647 +H 3.12268 3.26518 1.16354 +H 4.91576 -0.27362 2.17462 +H 4.89460 1.40750 2.75442 +H 6.36628 0.72058 2.06976 +H 5.45798 1.90196 -1.30017 +H 6.81703 1.52108 -0.10574 + +18 +-1761.56 +C 1.07528 -0.14808 -0.16657 +N 2.48966 0.00240 0.14590 +C 2.96070 1.38568 0.00000 +C 2.44229 2.28107 1.12886 +C 4.40470 1.38568 0.00000 +C 5.59486 1.38568 0.00000 +C 7.03886 1.38568 0.00000 +H 0.80636 -1.20765 -0.11106 +H 0.84475 0.20065 -1.17793 +H 0.44058 0.37992 0.55082 +H 3.02689 -0.58255 -0.49445 +H 2.61776 1.79252 -0.95991 +H 2.71903 1.88769 2.11392 +H 1.35338 2.38270 1.09739 +H 2.86441 3.28957 1.05000 +H 7.43288 2.40655 -0.01158 +H 7.43289 0.86518 -0.87827 +H 7.43283 0.88529 0.88992 + +20 +-1911.24 +C 2.47962 -1.12634 0.45631 +N 2.31103 0.10501 1.21240 +C 2.90427 1.28326 0.55710 +C 2.41433 2.51257 1.33332 +C 4.45084 1.23015 0.50400 +C 5.06973 2.40581 -0.20436 +C 5.97161 3.22730 0.34904 +H 1.88930 -1.92007 0.92536 +H 3.52141 -1.46009 0.44286 +H 2.12239 -1.01889 -0.57286 +H 2.70283 -0.00823 2.14677 +H 2.50609 1.36025 -0.46319 +H 2.80854 2.52541 2.35598 +H 1.31969 2.52755 1.39333 +H 2.71953 3.44181 0.84106 +H 4.77349 0.33357 -0.03823 +H 4.85225 1.14102 1.52194 +H 4.76227 2.57706 -1.23417 +H 6.31576 3.09365 1.37012 +H 6.38774 4.05639 -0.21504 + +18 +-1756.95 +C 1.10116 -0.28267 0.51018 +N 2.54291 -0.06646 0.50923 +C 2.92368 1.33748 0.24089 +C 2.44739 2.27076 1.36262 +C 4.46247 1.40957 0.08694 +C 4.92436 2.72221 -0.40219 +C 5.31088 3.78881 -0.79275 +H 0.89987 -1.35619 0.58696 +H 0.63575 0.07849 -0.41226 +H 0.62011 0.18991 1.37114 +H 2.95357 -0.66247 -0.21058 +H 2.46538 1.65726 -0.70459 +H 2.83350 1.95131 2.33691 +H 1.35495 2.30377 1.42290 +H 2.77943 3.30007 1.19220 +H 4.79682 0.64672 -0.62833 +H 4.94945 1.17939 1.04281 +H 5.65809 4.73783 -1.13401 + +14 +-1448.23 +C 1.07736 -0.13520 -0.21947 +N 2.48949 -0.00049 0.11466 +C 2.96070 1.38568 0.00000 +C 2.41440 2.21512 1.09268 +C 1.96929 2.89167 1.98019 +C 4.40470 1.38568 0.00000 +C 5.59486 1.38568 0.00000 +H 0.79325 -1.19072 -0.15942 +H 0.86964 0.20677 -1.23872 +H 0.43624 0.40991 0.48004 +H 3.03160 -0.56991 -0.53250 +H 2.62592 1.80154 -0.95954 +H 1.57858 3.48445 2.77475 +H 6.66022 1.38445 0.01118 + +20 +-1916.01 +C 0.93824 0.87321 -1.24862 +N 2.39192 0.93979 -1.19787 +C 2.84205 1.59687 0.02682 +C 4.34116 1.62265 0.03711 +C 5.16663 2.68855 0.05322 +C 4.73403 4.12869 0.04863 +C 6.66099 2.49553 0.06925 +H 0.62865 0.37631 -2.17320 +H 0.48927 1.87185 -1.23745 +H 0.53862 0.29123 -0.41209 +H 2.72986 1.47994 -1.99398 +H 2.50819 1.02790 0.90283 +H 2.40808 2.59704 0.10415 +H 4.78622 0.62678 0.03995 +H 3.65096 4.26139 0.02881 +H 5.13948 4.63836 -0.83163 +H 5.10954 4.63596 0.94319 +H 6.94529 1.43782 0.07288 +H 7.09319 2.95817 0.96263 +H 7.11224 2.95742 -0.81506 + +13 +-1490.06 +C 1.00000 0.00000 0.00000 +C 2.19016 0.00000 0.00000 +C 3.59616 0.00000 0.00000 +C 4.37593 -1.09211 0.00506 +C 5.81748 -0.67737 0.00712 +C 5.71239 0.82068 0.00241 +C 4.42076 1.18353 -0.00169 +H -0.06488 -0.00025 0.00000 +H 4.03274 -2.11543 0.00860 +H 6.33484 -1.04083 -0.88552 +H 6.33038 -1.03536 0.90456 +H 6.55620 1.49413 0.00261 +H 4.03893 2.19284 -0.00530 + +18 +-1774.15 +C 0.93537 -0.07994 0.06119 +N 2.39034 -0.08934 0.12243 +C 2.93052 1.24780 -0.10550 +C 4.42432 1.19467 -0.01876 +C 5.24923 1.57879 -1.00471 +C 6.68603 1.51994 -0.88928 +C 7.51218 1.90309 -1.86900 +H 0.55671 -1.09087 0.24105 +H 0.57648 0.24361 -0.92140 +H 0.51017 0.57259 0.83062 +H 2.75051 -0.71239 -0.60016 +H 2.56695 1.93866 0.66420 +H 2.60878 1.63144 -1.08122 +H 4.82917 0.82584 0.92163 +H 4.83677 1.95136 -1.94040 +H 7.10727 1.14369 0.04150 +H 7.14797 2.28511 -2.81744 +H 8.58790 1.84005 -1.73754 + +16 +-1615.78 +C 1.01431 -0.13542 0.20335 +N 2.46444 -0.12982 0.06851 +C 2.96116 1.22165 -0.17037 +C 4.45255 1.18620 -0.28171 +C 5.13614 1.61538 -1.35225 +C 6.55493 1.56424 -1.39538 +C 7.75314 1.52358 -1.43732 +H 0.66865 -1.15880 0.37921 +H 0.52469 0.23344 -0.70395 +H 0.69323 0.47170 1.05592 +H 2.72846 -0.72037 -0.71977 +H 2.69601 1.87564 0.66874 +H 2.51143 1.64141 -1.07831 +H 4.98730 0.79380 0.58142 +H 4.62017 2.01375 -2.22050 +H 8.81729 1.48633 -1.47235 + +18 +-1771.51 +C 0.94780 0.07041 0.08689 +N 2.39008 -0.09703 -0.00176 +C 3.07145 1.19893 -0.00117 +C 4.57299 1.02720 -0.14967 +C 5.16399 1.24172 -1.34017 +C 5.40108 0.67515 0.99717 +C 4.97559 0.40285 2.23690 +H 0.46213 -0.90940 0.03491 +H 0.55798 0.68031 -0.73520 +H 0.66286 0.52915 1.03936 +H 2.62420 -0.58127 -0.86780 +H 2.84885 1.75561 0.91785 +H 2.69031 1.81430 -0.82670 +H 4.58503 1.51482 -2.21683 +H 6.23577 1.13940 -1.48052 +H 6.47641 0.62855 0.82088 +H 3.92540 0.40224 2.50943 +H 5.68544 0.15023 3.01755 + +16 +-1613.92 +C 1.39432 -0.12179 -0.23847 +N 2.76186 -0.17745 0.25661 +C 3.51046 1.02215 -0.13005 +C 4.94759 0.95784 0.34247 +C 5.43323 1.80222 1.26750 +C 5.83467 -0.00011 -0.23942 +C 6.57567 -0.81110 -0.72561 +H 0.86532 -1.03581 0.04893 +H 1.36303 -0.04510 -1.33027 +H 0.85078 0.72330 0.19609 +H 3.23001 -0.99167 -0.14097 +H 3.01764 1.90753 0.29142 +H 3.50505 1.14179 -1.22134 +H 4.80242 2.55155 1.73420 +H 6.46850 1.75716 1.59188 +H 7.23447 -1.53229 -1.14986 + +20 +-1915.62 +C 1.56897 0.40001 -1.42863 +N 3.01063 0.47850 -1.24315 +C 3.34352 1.24587 -0.04433 +C 4.84534 1.31399 0.13827 +C 5.51829 -0.01529 0.36746 +C 5.48663 2.50043 0.12585 +C 6.95492 2.75220 0.26858 +H 1.34857 -0.18703 -2.32569 +H 1.12510 1.39234 -1.55872 +H 1.08687 -0.09984 -0.58216 +H 3.42963 0.94296 -2.04796 +H 2.90524 0.77491 0.84386 +H 2.91716 2.25389 -0.11750 +H 4.94737 -0.60968 1.08930 +H 6.52707 0.07984 0.77647 +H 5.58336 -0.57826 -0.56895 +H 4.89947 3.40660 -0.02133 +H 7.56119 1.84698 0.20606 +H 7.15650 3.24252 1.22533 +H 7.28798 3.41998 -0.53253 + +22 +-2056.68 +C 0.92453 1.72821 1.03027 +N 2.36757 1.89968 1.13466 +C 3.05717 1.25860 0.01177 +C 4.60109 1.43110 0.05238 +C 5.20464 0.77774 1.30870 +C 5.19671 0.74121 -1.19033 +C 4.98771 2.92058 0.01983 +H 0.43682 2.22256 1.87626 +H 0.64347 0.67008 1.05120 +H 0.53580 2.18461 0.11410 +H 2.68690 1.49157 2.01196 +H 2.68106 1.68400 -0.92789 +H 2.81654 0.18745 0.00049 +H 4.88798 1.28668 2.22488 +H 6.29969 0.81266 1.28215 +H 4.90781 -0.27387 1.38699 +H 4.80634 1.18332 -2.11375 +H 4.95503 -0.32743 -1.20291 +H 6.28813 0.83580 -1.21255 +H 4.56421 3.41871 -0.85929 +H 6.07592 3.04372 -0.02057 +H 4.63212 3.45059 0.90981 + +20 +-1911.04 +C 2.52994 -0.89818 -0.22960 +N 3.80283 -0.23203 0.01559 +C 3.84825 1.07330 -0.65442 +C 5.16584 1.83894 -0.38350 +C 6.39800 1.08441 -0.89271 +C 5.11416 3.20091 -1.04339 +C 5.21609 4.36109 -0.38065 +H 2.52458 -1.87003 0.27407 +H 2.36728 -1.07286 -1.29844 +H 1.69367 -0.31551 0.17026 +H 4.55536 -0.82268 -0.33566 +H 3.00972 1.68696 -0.29954 +H 3.71859 0.93715 -1.73622 +H 5.27454 1.96634 0.70236 +H 6.30181 0.83122 -1.95444 +H 6.55260 0.15496 -0.33548 +H 7.30561 1.68681 -0.77156 +H 4.99025 3.22395 -2.12468 +H 5.34454 4.39327 0.69686 +H 5.17528 5.30826 -0.90970 + +18 +-1755.56 +C 0.98040 0.00250 0.15161 +N 2.43786 -0.03496 0.14193 +C 2.99359 1.30320 -0.10474 +C 4.53847 1.33789 -0.04244 +C 5.18944 0.43927 -1.09661 +C 5.01413 2.72846 -0.21896 +C 5.40325 3.85631 -0.36223 +H 0.59183 -1.00550 0.32683 +H 0.58134 0.35552 -0.80491 +H 0.60602 0.64392 0.95587 +H 2.74316 -0.67159 -0.59361 +H 2.60068 1.99844 0.64930 +H 2.65666 1.66835 -1.08423 +H 4.85784 0.98966 0.94855 +H 4.85651 0.70386 -2.10676 +H 4.95294 -0.61544 -0.92487 +H 6.28115 0.53614 -1.07311 +H 5.75082 4.85541 -0.48913 + +16 +-1616.75 +C 1.00829 -0.01803 -0.03141 +N 2.46329 0.01237 0.01176 +C 2.96070 1.38568 0.00000 +C 4.40470 1.38568 0.00000 +C 5.59486 1.38568 0.00000 +C 7.00086 1.38568 0.00000 +C 7.70360 2.52169 -0.05780 +H 0.66502 -1.05716 -0.01485 +H 0.62304 0.44864 -0.94382 +H 0.57573 0.48517 0.83877 +H 2.83771 -0.47769 -0.80010 +H 2.59301 1.92266 0.88204 +H 2.59290 1.91514 -0.88694 +H 7.51407 0.42997 0.05133 +H 7.21856 3.49181 -0.10697 +H 8.78827 2.50126 -0.05443 + +14 +-1450.41 +C 1.00848 -0.01821 -0.00192 +N 2.46317 0.01274 0.03145 +C 2.96070 1.38568 0.00000 +C 4.40470 1.38568 0.00000 +C 5.59486 1.38568 0.00000 +C 7.12751 1.38593 -0.00082 +C 8.32582 1.38582 -0.00106 +H 0.66525 -1.05696 0.02891 +H 0.61691 0.43810 -0.91695 +H 0.58102 0.49504 0.86556 +H 2.83164 -0.48912 -0.77563 +H 2.59355 1.93538 0.87442 +H 2.59237 1.90244 -0.89416 +H 9.39153 1.38440 0.00027 + +13 +-1482.1 +C 1.00000 0.00000 0.00000 +C 2.19016 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 4.18457 1.16362 -0.77951 +C 4.93322 0.71993 -1.80418 +C 4.93193 -0.72210 -1.80237 +C 4.18464 -1.16417 -0.77936 +H -0.06545 0.00000 -0.00629 +H 4.03813 0.00014 1.01799 +H 4.00707 2.20045 -0.53641 +H 5.45382 1.32790 -2.52750 +H 5.45219 -1.33112 -2.52566 +H 4.00619 -2.20051 -0.53506 + +20 +-1914.32 +C 0.88482 0.71729 0.08303 +N 2.32749 0.51727 0.08218 +C 3.03365 1.77848 -0.16534 +C 4.55165 1.55022 -0.16114 +C 5.30942 2.83182 -0.38380 +C 6.15089 3.03709 -1.40973 +C 6.91701 4.30351 -1.61904 +H 0.38493 -0.23629 0.28021 +H 0.52999 1.08989 -0.88371 +H 0.58176 1.41599 0.86984 +H 2.57251 -0.15535 -0.64418 +H 2.77367 2.50658 0.61333 +H 2.72855 2.19764 -1.13258 +H 4.81657 0.80995 -0.92657 +H 4.86174 1.13326 0.80541 +H 5.16029 3.61458 0.35712 +H 6.31138 2.25261 -2.14481 +H 6.70344 5.04969 -0.84762 +H 6.66302 4.73548 -2.59165 +H 7.99090 4.09504 -1.60471 + +22 +-2055.96 +C 1.24229 -0.38207 -0.15694 +N 2.67146 -0.10631 -0.10265 +C 2.92888 1.33485 -0.08295 +C 4.44000 1.58462 -0.03031 +C 4.80783 3.07618 0.08810 +C 6.31440 3.22303 0.31598 +C 4.39408 3.87867 -1.14640 +H 1.07993 -1.46436 -0.16851 +H 0.78597 0.03622 -1.06021 +H 0.72825 0.01831 0.72291 +H 3.12605 -0.52194 -0.91526 +H 2.45595 1.78714 0.79648 +H 2.50156 1.79692 -0.97906 +H 4.91752 1.15760 -0.92243 +H 4.85645 1.05008 0.83434 +H 4.29387 3.49804 0.96089 +H 6.88568 2.81712 -0.52605 +H 6.62455 2.69348 1.22315 +H 6.58962 4.27640 0.43608 +H 4.83559 3.46121 -2.05776 +H 4.72186 4.92039 -1.05967 +H 3.30700 3.89196 -1.26881 + +20 +-1914.11 +C 1.43725 -0.26566 -0.30268 +N 2.82607 0.14166 -0.13600 +C 2.95374 1.60265 -0.18368 +C 4.41578 2.02074 0.04084 +C 4.62893 3.51842 -0.04752 +C 3.96976 4.36227 1.00749 +C 5.40279 4.06582 -1.00012 +H 1.37080 -1.35755 -0.26764 +H 1.03293 0.06602 -1.26457 +H 0.81044 0.12753 0.50451 +H 3.38864 -0.26998 -0.88060 +H 2.32250 2.04648 0.59489 +H 2.60799 1.97863 -1.15449 +H 5.05187 1.50928 -0.69478 +H 4.75403 1.67563 1.02677 +H 2.88095 4.32892 0.90400 +H 4.27546 5.41185 0.94228 +H 4.23808 4.00173 2.00569 +H 5.89821 3.45799 -1.75105 +H 5.57031 5.13742 -1.04990 + +18 +-1762.49 +C 1.34246 -0.23622 0.32545 +N 2.77857 -0.00551 0.41313 +C 3.13459 1.30257 -0.15176 +C 4.64342 1.55405 -0.03848 +C 5.01155 2.85917 -0.61234 +C 5.31853 3.92314 -1.07606 +C 5.69685 5.22102 -1.63695 +H 1.10417 -1.21452 0.75428 +H 0.99741 -0.23083 -0.71357 +H 0.78511 0.51618 0.89274 +H 3.26694 -0.74012 -0.09900 +H 2.59554 2.09634 0.38097 +H 2.83284 1.34933 -1.20615 +H 5.19406 0.76170 -0.56003 +H 4.94909 1.51895 1.01408 +H 4.91316 5.60263 -2.29811 +H 6.62092 5.13932 -2.21713 +H 5.85853 5.95565 -0.84243 + +20 +-1911.3 +C 0.80194 0.84104 -0.15758 +N 2.21512 0.52368 -0.00146 +C 3.05640 1.63975 -0.43420 +C 4.53190 1.26824 -0.27355 +C 5.43833 2.42763 -0.69522 +C 6.88994 2.07524 -0.53561 +C 7.77300 2.05572 -1.54082 +H 0.19818 -0.00588 0.18306 +H 0.54747 1.03659 -1.20465 +H 0.52184 1.70935 0.44758 +H 2.43724 -0.30572 -0.55205 +H 2.83770 2.52737 0.17062 +H 2.85288 1.88386 -1.48341 +H 4.76113 0.38179 -0.88016 +H 4.73549 1.00209 0.77247 +H 5.22558 3.30807 -0.07716 +H 5.22039 2.70672 -1.73357 +H 7.22902 1.83277 0.46954 +H 7.48625 2.29510 -2.56018 +H 8.81205 1.79714 -1.36087 + +18 +-1755.68 +C 0.61048 0.37730 0.12079 +N 2.02148 0.05406 0.28726 +C 2.86864 1.16752 -0.14740 +C 4.34213 0.79505 0.04385 +C 5.28767 1.93103 -0.34880 +C 5.30161 2.16584 -1.80120 +C 5.31480 2.35640 -2.98640 +H 0.00155 -0.47275 0.44379 +H 0.36651 0.58757 -0.92568 +H 0.32710 1.23788 0.73525 +H 2.24203 -0.77320 -0.26742 +H 2.64142 2.06138 0.44577 +H 2.67079 1.39787 -1.20048 +H 4.58071 -0.10680 -0.53503 +H 4.51636 0.55202 1.10011 +H 6.30250 1.67297 -0.02321 +H 5.01081 2.85155 0.17799 +H 5.32803 2.52427 -4.03914 + +21 +-1926.68 +C 1.04107 -0.09590 -0.02217 +N 2.49587 -0.01952 -0.00009 +C 2.94914 1.37220 -0.00985 +C 4.47856 1.41465 -0.00024 +C 4.99187 2.85601 -0.00189 +C 6.51806 2.89621 0.00720 +N 6.98629 4.27781 0.00984 +H 0.73178 -1.14498 0.00160 +H 0.62993 0.35631 -0.93014 +H 0.60524 0.39602 0.85290 +H 2.87084 -0.50717 -0.81344 +H 2.56502 1.89659 0.87309 +H 2.57347 1.88736 -0.90232 +H 4.87100 0.88686 -0.87879 +H 4.85817 0.89223 0.88708 +H 4.60112 3.38444 0.87707 +H 4.61012 3.37836 -0.88852 +H 6.91760 2.38003 -0.87248 +H 6.90383 2.38753 0.89685 +H 6.67100 4.75020 -0.83684 +H 8.00547 4.28868 -0.02016 + +17 +-1658.42 +C 0.96542 0.05047 -0.09558 +N 2.43429 0.04741 -0.14104 +C 3.11927 -1.16899 -0.17423 +C 2.65615 -2.41886 -0.29013 +C 3.10298 1.26737 0.01274 +C 2.45030 2.39665 0.78717 +N 4.26725 1.53206 -0.49278 +H 0.55184 1.01906 -0.39640 +H 0.61592 -0.18095 0.91615 +H 0.54246 -0.68082 -0.79265 +H 4.19407 -1.04709 -0.05069 +H 1.60388 -2.65098 -0.39415 +H 3.34595 -3.25752 -0.27859 +H 1.84285 2.00242 1.60659 +H 1.82053 2.98241 0.11110 +H 3.21573 3.05422 1.21036 +H 4.57781 0.73015 -1.04530 + +21 +-1920.96 +C 0.88449 -0.36275 0.39119 +N 2.29945 -0.72307 0.26142 +C 2.46341 -1.68400 -0.83128 +C 3.10767 0.49205 0.05628 +C 4.62724 0.26853 0.06723 +C 5.12391 -0.33916 1.37776 +N 6.57815 -0.49340 1.34158 +H 0.73287 0.30353 1.24754 +H 0.27394 -1.25391 0.57847 +H 0.50064 0.13527 -0.50718 +H 1.81907 -2.55722 -0.67603 +H 3.48688 -2.07144 -0.86721 +H 2.21972 -1.24785 -1.80689 +H 2.87928 1.20911 0.85659 +H 2.83040 0.98031 -0.88783 +H 5.11304 1.24120 -0.08598 +H 4.92667 -0.35661 -0.78179 +H 4.66760 -1.31891 1.55426 +H 4.85767 0.31119 2.21793 +H 6.82562 -1.15483 0.60637 +H 6.88624 -0.91856 2.21600 + +15 +-1529.05 +C 0.90051 -0.06410 -0.06685 +N 2.34904 -0.08275 0.15745 +C 2.95833 -1.41271 0.09225 +C 3.09264 1.08632 0.04143 +C 4.42224 1.25155 0.04836 +C 5.02016 2.53383 -0.07794 +N 5.51565 3.57684 -0.18340 +H 0.45599 0.87301 0.28587 +H 0.40852 -0.87779 0.47689 +H 0.68290 -0.17379 -1.13426 +H 2.24360 -2.19665 0.36475 +H 3.79890 -1.49132 0.78974 +H 3.31767 -1.61606 -0.92199 +H 2.45602 1.96729 -0.05813 +H 5.09263 0.40927 0.15227 + +15 +-1622.97 +C 1.00000 0.00000 0.00000 +C 2.19016 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 4.19182 -1.21959 -0.76140 +C 4.51395 -0.66782 -2.11509 +C 4.51480 0.66924 -2.11504 +C 4.19197 1.21931 -0.75919 +H -0.06568 0.00000 -0.00414 +H 3.99263 -0.00069 1.03610 +H 3.47693 -2.04615 -0.82545 +H 5.11172 -1.58773 -0.29464 +H 4.73718 -1.28476 -2.97500 +H 4.73853 1.28748 -2.97349 +H 5.11320 1.58724 -0.29258 +H 3.47804 2.04745 -0.82323 + +17 +-1660.33 +C 1.17710 -0.63065 0.60143 +N 2.18663 -0.39361 -0.43677 +C 2.72660 -1.67800 -0.89226 +C 1.59535 0.38253 -1.54558 +C 2.64039 0.94287 -2.51882 +C 1.98955 1.76411 -3.54680 +N 1.46923 2.40557 -4.36287 +H 0.80622 0.31930 1.00231 +H 1.61340 -1.17479 1.44667 +H 0.32313 -1.20454 0.22353 +H 3.13285 -2.24553 -0.04704 +H 3.56006 -1.53355 -1.58637 +H 1.96600 -2.29463 -1.38467 +H 1.04843 1.23789 -1.12437 +H 0.85317 -0.22012 -2.08728 +H 3.19004 0.13366 -3.01070 +H 3.37219 1.54976 -1.97279 + +17 +-1652.54 +C 0.72744 0.94706 -0.43252 +N 2.15975 1.01398 -0.19491 +C 2.80065 -0.21566 0.25528 +C 3.22302 -1.00134 -0.95019 +C 2.80636 -2.24137 -1.24062 +C 2.86358 2.18628 -0.25186 +N 2.43591 3.37021 -0.51412 +H 0.45722 1.48913 -1.34495 +H 0.18549 1.38632 0.41146 +H 0.37951 -0.08419 -0.55834 +H 2.11873 -0.79239 0.89213 +H 3.68257 0.00262 0.86931 +H 3.92522 -0.51205 -1.62179 +H 2.10811 -2.77604 -0.60441 +H 3.16036 -2.74848 -2.13345 +H 3.93919 2.06041 -0.03846 +H 1.43205 3.34692 -0.68972 + +15 +-1495.04 +C 1.08677 0.11611 0.25088 +N 2.50259 0.19894 -0.07166 +C 3.21038 -1.07754 -0.17271 +C 3.63476 -1.54888 1.15361 +C 3.99150 -1.92077 2.24039 +C 3.22057 1.35517 0.09546 +N 2.79693 2.53695 0.36836 +H 0.53273 0.94050 -0.21020 +H 0.93720 0.15418 1.33464 +H 0.63995 -0.81039 -0.12573 +H 4.08311 -0.96869 -0.82769 +H 2.57159 -1.83103 -0.64909 +H 4.31257 -2.23545 3.20518 +H 4.30817 1.21369 -0.03635 +H 1.78193 2.53509 0.46121 + +15 +-1536.12 +C 0.77590 0.35387 -0.11754 +N 2.20366 0.19880 0.07171 +C 3.10293 1.23976 0.06010 +C 4.44679 1.20940 0.00000 +C 5.25767 -0.05254 -0.05665 +C 5.14979 2.42704 0.00000 +N 5.72529 3.42384 0.00000 +H 0.26864 -0.58844 0.10945 +H 0.55483 0.62472 -1.15435 +H 0.37367 1.12552 0.54639 +H 2.57215 -0.71738 -0.16956 +H 2.59702 2.20632 0.11630 +H 4.65070 -0.95945 0.01567 +H 5.97746 -0.08024 0.76966 +H 5.81597 -0.10345 -0.99833 + +15 +-1517.35 +C 2.61537 -0.72968 -1.16469 +N 2.36268 0.03339 0.05225 +C 2.96070 1.38568 0.00000 +C 2.45207 2.14503 1.20412 +C 1.70597 3.25942 1.15450 +C 4.40470 1.38568 0.00000 +N 5.55571 1.38568 0.00000 +H 2.09444 -1.69038 -1.10200 +H 3.68055 -0.94166 -1.30251 +H 2.23586 -0.20828 -2.04925 +H 2.75472 -0.47116 0.84707 +H 2.59754 1.88712 -0.90662 +H 2.71613 1.74762 2.18250 +H 1.39946 3.70598 0.21373 +H 1.37588 3.74504 2.06849 + +21 +-1927.05 +C 1.08501 -0.18840 -0.05422 +N 2.48897 0.02471 0.27619 +C 2.90665 1.43603 0.17504 +C 2.26213 2.28127 1.27851 +C 4.44955 1.47248 0.25688 +C 5.03880 2.87416 0.07829 +N 6.49778 2.81059 0.05170 +H 0.87998 -1.26342 -0.06848 +H 0.83566 0.21163 -1.04188 +H 0.41977 0.24947 0.69447 +H 3.05638 -0.53505 -0.36341 +H 2.60856 1.83376 -0.80357 +H 2.55587 1.92855 2.27329 +H 1.16922 2.26166 1.22068 +H 2.55080 3.33294 1.19311 +H 4.86287 0.81925 -0.52422 +H 4.78027 1.05799 1.21957 +H 4.73710 3.53162 0.89870 +H 4.68451 3.31611 -0.85862 +H 6.83812 2.40372 0.92218 +H 6.87707 3.75706 0.01327 + +15 +-1538.32 +C 1.10020 -0.44665 -0.22013 +N 2.50185 -0.16613 0.01591 +C 3.10377 1.08788 0.01483 +C 2.18360 2.29280 0.04705 +C 4.44679 1.20940 0.00000 +C 5.14979 2.42704 0.00000 +N 5.72529 3.42384 0.00000 +H 0.91301 -1.51761 -0.09255 +H 0.81752 -0.17031 -1.24079 +H 0.46264 0.09011 0.48934 +H 3.12298 -0.95047 -0.16595 +H 1.54419 2.25567 0.93642 +H 1.54406 2.30592 -0.84253 +H 2.71406 3.24933 0.07533 +H 5.06266 0.31744 -0.01074 + +21 +-1926.53 +C 1.34513 -0.23387 -0.11536 +N 2.75515 0.12822 -0.11014 +C 3.04734 1.58236 -0.04062 +C 2.52582 2.31086 -1.29608 +C 2.44406 2.23286 1.21658 +C 4.60357 1.74847 0.03409 +N 5.32648 1.00373 -1.01048 +H 1.26111 -1.32456 -0.16666 +H 0.81474 0.17073 -0.98193 +H 0.83587 0.07662 0.80102 +H 3.17758 -0.21485 -0.97551 +H 2.88096 1.83655 -2.21803 +H 2.86442 3.35352 -1.31107 +H 1.43108 2.33012 -1.33100 +H 2.74503 1.69738 2.12456 +H 1.34944 2.25487 1.18449 +H 2.78269 3.27072 1.31941 +H 4.96950 1.40084 1.00863 +H 4.87039 2.80894 -0.04737 +H 5.21398 0.01012 -0.80320 +H 6.32388 1.18747 -0.90657 + +17 +-1663.07 +C 1.02162 -0.19164 0.01365 +N 2.46442 -0.01473 0.00360 +C 2.96070 1.38568 0.00000 +C 2.48158 2.13865 -1.25766 +C 2.48180 2.14064 1.25565 +C 4.40470 1.38568 0.00000 +N 5.55571 1.38568 0.00000 +H 0.79835 -1.26438 0.03275 +H 0.54536 0.21852 -0.88062 +H 0.55758 0.23850 0.90452 +H 2.85558 -0.50674 -0.80119 +H 2.76300 1.60603 -2.17429 +H 2.93164 3.13760 -1.31594 +H 1.39533 2.27694 -1.26698 +H 2.75495 1.60418 2.17252 +H 1.39689 2.28897 1.26055 +H 2.93988 3.13572 1.31770 + +21 +-1927.35 +C 1.25721 -0.16920 0.31549 +N 2.69310 0.04065 0.18968 +C 3.08149 1.46999 0.23510 +C 2.61795 2.17870 1.51242 +C 4.62812 1.62035 0.02983 +C 5.45851 1.08961 1.20225 +N 5.05929 0.92565 -1.20210 +H 1.02811 -1.21986 0.11329 +H 0.69172 0.43912 -0.39863 +H 0.90877 0.04236 1.33036 +H 2.98543 -0.30105 -0.72819 +H 2.60056 1.97416 -0.61480 +H 2.91178 1.62982 2.41337 +H 1.52886 2.29049 1.52985 +H 3.04408 3.18585 1.57219 +H 4.85125 2.68615 -0.09807 +H 5.27321 0.02561 1.38683 +H 5.23968 1.63685 2.12512 +H 6.53073 1.21220 1.00730 +H 5.00612 -0.07921 -1.02790 +H 6.05042 1.11392 -1.35310 + +15 +-1622.33 +C 1.00000 0.00000 0.00000 +C 2.19016 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 4.22231 -1.26114 0.64984 +C 4.53822 -0.88858 2.10095 +C 4.65440 0.59813 2.04127 +C 4.15441 1.08236 0.89800 +H -0.06553 0.00285 0.00374 +H 4.02653 0.11657 -1.01572 +H 5.15944 -1.52682 0.14099 +H 3.56702 -2.13771 0.58931 +H 5.46758 -1.35809 2.43533 +H 3.72812 -1.17918 2.77787 +H 5.05463 1.20208 2.84452 +H 4.10506 2.13343 0.64794 + +17 +-1667.04 +C 1.40910 0.01050 1.06359 +N 2.83524 0.28154 1.21442 +C 3.20726 1.66871 0.86135 +C 2.55992 2.68138 1.81762 +C 4.74627 1.79051 0.90287 +C 5.21039 3.06234 0.32899 +N 5.57481 4.06452 -0.12861 +H 1.22948 -1.05842 1.21847 +H 1.05242 0.26652 0.06097 +H 0.81272 0.54162 1.81060 +H 3.34149 -0.36923 0.61158 +H 2.86632 1.87942 -0.16129 +H 2.82122 2.46726 2.85998 +H 1.46867 2.67673 1.73200 +H 2.88381 3.70339 1.59504 +H 5.19922 0.97360 0.32646 +H 5.11018 1.69052 1.93273 + +13 +-1355.63 +C 1.01342 -0.06297 -0.28168 +N 2.42152 0.00866 0.09027 +C 2.96070 1.38568 0.00000 +C 2.40703 2.21894 1.08996 +C 1.95643 2.89747 1.97397 +C 4.40470 1.38568 0.00000 +N 5.55571 1.38568 0.00000 +H 0.68210 -1.10532 -0.23392 +H 0.84876 0.29120 -1.30460 +H 0.37844 0.50738 0.40295 +H 2.95455 -0.58851 -0.54244 +H 2.64030 1.81770 -0.95775 +H 1.56115 3.49206 2.76532 + +19 +-1784.7 +C 0.93446 1.08500 -1.20820 +N 2.38913 1.01526 -1.18186 +C 2.91461 1.59538 0.05108 +C 4.40799 1.48499 0.04003 +C 5.24461 2.53116 0.13929 +C 6.73353 2.42247 0.12816 +N 7.26382 3.22382 -0.96385 +H 0.56570 0.63571 -2.13518 +H 0.58149 2.12069 -1.17281 +H 0.49523 0.52803 -0.37472 +H 2.76066 1.54645 -1.96913 +H 2.53596 1.04573 0.92073 +H 2.60021 2.64136 0.14962 +H 4.80860 0.47793 -0.05237 +H 4.84199 3.53716 0.23924 +H 7.06366 1.38347 0.01774 +H 7.12834 2.79698 1.07796 +H 6.93641 2.82713 -1.84441 +H 8.27798 3.13191 -0.97735 + +15 +-1524.15 +C 0.92899 -0.10474 -0.06185 +N 2.38199 -0.05007 -0.15806 +C 2.86569 1.31475 0.01064 +C 4.36083 1.30950 -0.03656 +C 5.08868 2.01591 -0.91543 +C 6.50883 1.98341 -0.92336 +N 7.66905 1.96588 -0.93920 +H 0.59469 -1.13974 -0.18321 +H 0.45263 0.49660 -0.84314 +H 0.58265 0.24054 0.91763 +H 2.66513 -0.39691 -1.07420 +H 2.55662 1.70996 0.98556 +H 2.44996 1.96941 -0.76469 +H 4.85865 0.68955 0.70861 +H 4.61111 2.64088 -1.66166 + +19 +-1783.46 +C 2.30865 0.23071 -0.70275 +N 3.48210 1.01582 -1.04791 +C 4.53514 0.85728 -0.04572 +C 5.71688 1.74031 -0.38201 +C 6.79993 1.24148 -1.00963 +C 5.65538 3.17521 0.06814 +N 4.56698 3.89947 -0.57564 +H 1.54940 0.35260 -1.47971 +H 1.87405 0.55271 0.24796 +H 2.54949 -0.83511 -0.64336 +H 3.23792 2.01119 -1.06156 +H 4.85235 -0.19232 -0.00641 +H 4.16892 1.11435 0.95694 +H 6.83247 0.20255 -1.32531 +H 7.65983 1.86040 -1.24347 +H 6.59787 3.69204 -0.14774 +H 5.52150 3.20862 1.15571 +H 4.72966 3.87708 -1.58295 +H 4.62371 4.88001 -0.30621 + +15 +-1522.57 +C 1.16784 0.02946 -0.35740 +N 2.61612 -0.12227 -0.43272 +C 3.29352 1.11616 -0.03070 +C 4.80353 1.01760 0.04330 +C 5.51270 -0.11430 -0.12639 +C 5.50462 2.23406 0.31814 +N 6.06378 3.22670 0.53716 +H 0.68806 -0.90648 -0.65995 +H 0.81216 0.82162 -1.02428 +H 0.84445 0.24898 0.66525 +H 2.87091 -0.33622 -1.39709 +H 2.93187 1.42055 0.96031 +H 3.02780 1.91154 -0.73946 +H 5.02930 -1.06710 -0.31923 +H 6.59754 -0.12500 -0.05920 + +21 +-1926. +C 0.96597 1.77087 1.03948 +N 2.41807 1.88562 1.09097 +C 3.03328 1.30770 -0.10713 +C 4.57211 1.42224 -0.07095 +C 5.15637 0.68129 -1.28147 +C 5.02175 2.89602 -0.04217 +N 6.47830 3.02577 0.03283 +H 0.53289 2.22970 1.93353 +H 0.64740 0.72393 1.00953 +H 0.55729 2.29527 0.16976 +H 2.76227 1.39616 1.91729 +H 2.65327 1.81612 -1.00220 +H 2.75376 0.24926 -0.18352 +H 4.93791 0.92138 0.83615 +H 4.84805 1.15328 -2.22060 +H 4.81680 -0.35995 -1.29942 +H 6.25038 0.66523 -1.25179 +H 4.59085 3.41143 0.82284 +H 4.66861 3.41481 -0.94051 +H 6.80915 2.59309 0.89360 +H 6.71748 4.01451 0.10400 + +21 +-1929.49 +C 2.22706 -0.02693 -1.76222 +N 3.37641 0.83659 -1.52599 +C 3.93642 0.60285 -0.18201 +C 5.19207 1.48749 0.09533 +C 5.55363 1.41186 1.58449 +C 6.38609 1.00666 -0.74757 +N 4.91318 2.89758 -0.25048 +H 1.81336 0.18076 -2.75404 +H 1.43533 0.14403 -1.02528 +H 2.51548 -1.08292 -1.74000 +H 3.06494 1.80940 -1.54900 +H 4.20855 -0.45450 -0.06991 +H 3.16463 0.82633 0.56645 +H 4.73386 1.77797 2.21338 +H 6.44149 2.01269 1.81341 +H 5.76629 0.37945 1.88440 +H 6.18053 1.07343 -1.82178 +H 6.62913 -0.03762 -0.52114 +H 7.28268 1.60409 -0.54544 +H 4.78316 2.94573 -1.26244 +H 5.74187 3.45965 -0.05936 + +17 +-1665.68 +C 1.05875 -0.03305 -0.06726 +N 2.51487 -0.11252 -0.12490 +C 3.11544 1.22669 -0.04949 +C 4.65548 1.18782 0.03119 +C 5.29437 0.53969 -1.19844 +C 5.16421 2.56403 0.18625 +N 5.55950 3.64950 0.30079 +H 0.63661 -1.04015 -0.14002 +H 0.65654 0.56176 -0.89380 +H 0.72336 0.39679 0.88201 +H 2.77776 -0.56310 -1.00194 +H 2.73433 1.74053 0.84347 +H 2.80229 1.82040 -0.91882 +H 4.94963 0.60938 0.91651 +H 4.98256 1.04122 -2.12176 +H 5.02497 -0.51824 -1.27772 +H 6.38794 0.59495 -1.14620 + +17 +-1628.06 +C 1.01229 -0.01898 -0.10162 +N 2.46671 0.01216 -0.07131 +C 2.96070 1.38568 0.00000 +C 4.40470 1.38568 0.00000 +C 5.59486 1.38568 0.00000 +C 7.03886 1.38568 0.00000 +N 7.53922 2.74124 -0.18092 +H 0.67099 -1.05791 -0.14694 +H 0.61640 0.50342 -0.97866 +H 0.58712 0.42719 0.80318 +H 2.83513 -0.42253 -0.91592 +H 2.59312 1.86783 0.91315 +H 2.59151 1.96674 -0.85331 +H 7.42172 0.74797 -0.80369 +H 7.42233 0.98604 0.94436 +H 7.19011 3.10338 -1.06627 +H 8.55270 2.71196 -0.25956 + +19 +-1924.31 +C 1.00464 -0.04858 0.28347 +C 2.37690 0.12819 -0.28181 +C 3.16909 1.20083 -0.12483 +C 2.82346 2.48711 0.56635 +C 3.51561 3.50779 -0.32482 +C 4.82231 2.83510 -0.72144 +C 4.51082 1.33918 -0.79633 +H 0.90073 -1.05872 0.69211 +H 0.25657 0.07796 -0.50573 +H 0.78403 0.65552 1.09081 +H 2.74074 -0.70595 -0.87853 +H 3.25373 2.49751 1.57369 +H 1.74982 2.68633 0.63320 +H 2.90561 3.70493 -1.21693 +H 3.68061 4.46146 0.18623 +H 5.20106 3.21803 -1.67446 +H 5.58919 3.02074 0.03675 +H 4.47276 1.00011 -1.83648 +H 5.27873 0.76733 -0.26381 + +13 +-1355.35 +C 1.01581 -0.02646 0.04081 +N 2.47157 0.01085 0.01892 +C 2.96070 1.38568 0.00000 +C 4.40470 1.38568 0.00000 +C 5.59486 1.38568 0.00000 +C 7.12898 1.38199 0.00074 +N 8.29015 1.38537 -0.00499 +H 0.67836 -1.06741 0.05796 +H 0.58790 0.45142 -0.84652 +H 0.62017 0.46216 0.93713 +H 2.80587 -0.47373 -0.81337 +H 2.59558 1.92608 0.88112 +H 2.58807 1.90973 -0.88794 + +21 +-1928.05 +C 1.41521 -0.42305 -0.15917 +N 2.82620 -0.07442 -0.05859 +C 3.00299 1.38259 -0.05571 +C 4.49499 1.71933 0.04464 +C 4.75774 3.23173 0.12318 +C 6.24350 3.50803 0.34930 +N 4.31659 3.90647 -1.10025 +H 1.30834 -1.51239 -0.16100 +H 0.97117 -0.04021 -1.08425 +H 0.84992 -0.03818 0.69598 +H 3.32383 -0.46817 -0.85653 +H 2.47474 1.81891 0.80069 +H 2.58053 1.81016 -0.97244 +H 5.03077 1.29003 -0.81260 +H 4.90834 1.24171 0.94301 +H 4.19472 3.64881 0.96620 +H 6.85668 3.10905 -0.46746 +H 6.58515 3.04616 1.28220 +H 6.43789 4.58425 0.42327 +H 4.86149 3.56915 -1.89407 +H 4.51797 4.90416 -1.03012 + +17 +-1666.65 +C 1.16309 -0.31868 0.05477 +N 2.60626 -0.15623 -0.08426 +C 2.97818 1.25690 -0.03001 +C 4.50136 1.41509 -0.08561 +C 5.24235 0.74590 1.07491 +C 4.93389 1.37848 2.36459 +N 4.69980 1.89346 3.37736 +H 0.91257 -1.38357 0.02513 +H 0.62446 0.17776 -0.75896 +H 0.80973 0.07603 1.01287 +H 2.89481 -0.55285 -0.97922 +H 2.59200 1.72128 0.88482 +H 2.53732 1.79133 -0.88024 +H 4.74024 2.48630 -0.10593 +H 4.87367 0.99544 -1.02909 +H 6.32045 0.82820 0.89189 +H 5.01717 -0.32517 1.11710 + +21 +-1920.17 +C 1.01350 -0.07063 -0.04491 +N 2.46802 -0.01016 -0.01297 +C 2.94068 1.37536 -0.00754 +C 4.47143 1.40672 -0.00579 +C 4.98612 2.84818 0.01152 +N 6.44963 2.85648 0.00460 +C 6.96891 4.21693 0.01702 +H 0.69240 -1.11660 -0.03356 +H 0.61238 0.39515 -0.95060 +H 0.57741 0.41707 0.83266 +H 2.84647 -0.49988 -0.82323 +H 2.56496 1.89301 0.88333 +H 2.56599 1.90572 -0.89173 +H 4.85223 0.88782 -0.89487 +H 4.85141 0.86815 0.87178 +H 4.61449 3.35535 0.91004 +H 4.60187 3.38477 -0.86458 +H 6.79239 2.36991 -0.82321 +H 6.65691 4.75100 0.92043 +H 6.64232 4.78012 -0.86342 +H 8.06290 4.18968 0.01251 + +17 +-1615.47 +C 1.24170 0.06806 0.48329 +N 2.48562 -0.10478 -0.27863 +C 2.57950 -1.49267 -0.78622 +C 1.53827 -1.85815 -1.80952 +C 0.71549 -2.91191 -1.71732 +N 2.73682 0.89156 -1.17526 +C 3.97636 1.25478 -1.17750 +H 1.26072 1.02961 1.00855 +H 1.13197 -0.70801 1.24864 +H 0.35723 0.05949 -0.16308 +H 2.55779 -2.18949 0.06131 +H 3.56634 -1.62723 -1.24725 +H 1.46908 -1.20163 -2.67430 +H 0.74830 -3.59018 -0.87051 +H -0.01638 -3.11150 -2.49413 +H 4.30765 2.05323 -1.85940 +H 4.74526 0.81068 -0.52064 + +15 +-1458.11 +C 1.37352 -0.05446 0.39518 +N 1.91024 -0.99826 -0.59788 +C 2.28842 -2.25828 0.08380 +C 3.58726 -2.12980 0.76866 +C 4.65452 -2.03157 1.31100 +N 1.11299 -1.14524 -1.69509 +C 1.79614 -1.15163 -2.79221 +H 1.17162 0.91111 -0.08232 +H 2.08654 0.13741 1.20382 +H 0.43470 -0.41797 0.82850 +H 2.39060 -3.05638 -0.66351 +H 1.50328 -2.58650 0.77648 +H 5.60667 -1.94144 1.78236 +H 1.27663 -1.26330 -3.75631 +H 2.89520 -1.04570 -2.82867 + +17 +-1656.1 +C 1.15420 1.15387 1.81530 +N 1.76939 2.38081 1.35962 +C 3.01094 2.39605 0.75403 +C 3.47627 3.66311 0.09163 +C 3.00121 4.86931 0.43075 +N 3.71436 1.30924 0.76833 +C 5.04210 1.27279 0.18136 +H 0.20431 1.38148 2.30834 +H 1.79133 0.63769 2.54026 +H 0.94998 0.48569 0.97302 +H 1.11258 3.07286 1.02123 +H 4.23827 3.57645 -0.67248 +H 2.27226 5.00681 1.22152 +H 3.37242 5.76130 -0.06317 +H 5.51758 0.32120 0.43983 +H 5.68704 2.06732 0.57088 +H 4.99599 1.32753 -0.91083 + +21 +-1920.35 +C 1.06666 -0.09701 0.17217 +N 2.52324 -0.09334 0.09657 +C 3.03081 1.27265 -0.09371 +C 4.58613 1.35381 -0.15633 +C 5.13028 0.59791 -1.37511 +N 4.97733 2.78087 -0.18328 +C 6.41674 2.98467 -0.07356 +H 0.71257 -1.12224 0.31851 +H 0.61645 0.28582 -0.74947 +H 0.71146 0.49827 1.01964 +H 2.80626 -0.67261 -0.69409 +H 2.68459 1.88964 0.74607 +H 2.60901 1.70173 -1.01251 +H 4.98615 0.89357 0.75665 +H 4.76697 1.03828 -2.31018 +H 4.83122 -0.45433 -1.35938 +H 6.22450 0.60283 -1.39896 +H 4.52963 3.25050 0.60431 +H 6.93994 2.67200 -0.98128 +H 6.83808 2.46093 0.79030 +H 6.61852 4.05311 0.05384 + +19 +-1769.87 +C 1.22301 0.24377 0.54924 +N 2.56928 0.28384 -0.00763 +C 3.19130 1.59672 0.23073 +C 4.60287 1.65826 -0.38446 +N 5.18275 2.99496 -0.18353 +C 6.21063 3.04137 0.85362 +C 6.57846 3.07425 -0.60610 +H 0.78521 -0.74347 0.36972 +H 0.57242 0.98956 0.07948 +H 1.23485 0.40767 1.63043 +H 2.51715 0.11877 -1.01312 +H 3.25950 1.78022 1.30961 +H 2.56968 2.38612 -0.20944 +H 4.52874 1.47110 -1.46387 +H 5.22145 0.85315 0.03583 +H 6.42671 2.14572 1.42272 +H 6.27392 3.96640 1.41324 +H 6.88545 4.02164 -1.03332 +H 7.03731 2.19756 -1.04705 + +17 +-1640.83 +C 1.51223 0.20676 0.80721 +N 2.89809 0.57630 0.56701 +C 3.15762 1.61325 -0.16751 +C 2.06084 2.46222 -0.79002 +N 4.44532 2.05713 -0.46575 +C 5.48791 1.03082 -0.62807 +C 5.46766 1.90153 0.58154 +H 1.48996 -0.70360 1.41483 +H 0.98262 -0.01517 -0.12430 +H 0.97967 0.98190 1.36665 +H 1.47331 1.85520 -1.48490 +H 2.48934 3.30241 -1.34447 +H 1.40935 2.86228 -0.00871 +H 6.18027 1.26025 -1.42456 +H 5.15292 0.00591 -0.54669 +H 5.11775 1.49408 1.52003 +H 6.14578 2.74059 0.63175 + +15 +-1650.02 +C 0.92562 -0.11418 0.00972 +C 2.41518 0.00005 0.00261 +C 3.09918 1.15000 -0.00264 +C 2.55805 2.49363 0.00032 +C 3.60745 3.33435 -0.00526 +C 4.83909 2.56433 -0.01226 +C 4.54487 1.25446 -0.01058 +H 0.63463 -1.16939 -0.01432 +H 0.48851 0.36899 -0.86987 +H 0.50225 0.32572 0.91832 +H 2.96271 -0.93947 0.00147 +H 1.51493 2.76250 0.00685 +H 3.56453 4.41234 -0.00430 +H 5.82622 2.99914 -0.01772 +H 5.24136 0.43240 -0.01447 + +19 +-1790.76 +C 1.08144 -0.11047 -0.03565 +N 2.51500 0.05726 -0.19846 +C 3.04580 1.23737 -0.12154 +C 2.19953 2.48061 0.12661 +N 4.42670 1.38292 -0.23714 +C 5.25460 0.19812 -0.44607 +C 5.12859 2.56640 0.23674 +H 0.85805 -1.17859 0.05230 +H 0.53722 0.26510 -0.90762 +H 0.70865 0.36931 0.87498 +H 1.25270 2.42635 -0.41590 +H 2.70572 3.38671 -0.21231 +H 1.99802 2.56485 1.19833 +H 4.82069 -0.46218 -1.20487 +H 5.36413 -0.35946 0.48985 +H 6.25317 0.47013 -0.80529 +H 4.79774 2.83505 1.24534 +H 4.94863 3.41025 -0.43623 +H 6.21179 2.41363 0.28003 + +17 +-1662.72 +C 1.13840 -0.25595 -0.04297 +N 2.54183 0.11436 -0.11644 +C 2.87976 1.36499 -0.05581 +C 1.89024 2.50508 0.08516 +N 4.22691 1.63614 -0.09249 +C 4.93152 2.80171 0.02429 +C 6.26090 2.92906 -0.02381 +H 1.06310 -1.34571 0.03096 +H 0.60069 0.04628 -0.94686 +H 0.64956 0.16016 0.84387 +H 0.89090 2.23541 -0.26043 +H 2.21147 3.36467 -0.50966 +H 1.83584 2.79808 1.13766 +H 4.78572 0.79440 -0.19166 +H 4.32223 3.68907 0.17352 +H 6.91293 2.07460 -0.16837 +H 6.72624 3.90392 0.08025 + +17 +-1648.91 +C 0.55553 -0.14309 0.04815 +N 1.98981 -0.23092 0.30052 +C 2.44434 -1.56956 0.68130 +C 2.87945 0.58342 -0.38392 +N 2.64051 1.02459 -1.58205 +C 4.18742 1.02247 0.18571 +C 4.45646 1.01099 1.49676 +H 0.24464 0.90052 -0.06894 +H -0.00979 -0.55396 0.89159 +H 0.28246 -0.69844 -0.85522 +H 1.66875 -2.11037 1.23505 +H 3.32641 -1.52905 1.32631 +H 2.69451 -2.15317 -0.21157 +H 1.74615 0.65883 -1.90534 +H 4.90124 1.41709 -0.52967 +H 3.72903 0.67632 2.22776 +H 5.41126 1.37185 1.86300 + +15 +-1493.1 +C 0.98110 -0.07129 0.19845 +N 2.43192 0.03950 0.14265 +C 3.14170 -1.21555 -0.08676 +C 3.02865 1.24656 -0.13305 +N 2.52615 2.42653 -0.13966 +C 4.42900 1.31591 -0.47768 +C 5.59292 1.37892 -0.76627 +H 0.56013 0.66325 0.89280 +H 0.66045 -1.05668 0.55322 +H 0.54854 0.09118 -0.79420 +H 2.60167 -2.06722 0.34113 +H 4.12817 -1.20513 0.38868 +H 3.26330 -1.39515 -1.16011 +H 1.54304 2.38462 0.11897 +H 6.62408 1.45395 -1.02216 + +19 +-1781.15 +C 1.26643 -0.24127 0.36517 +N 2.69040 0.06426 0.42107 +C 2.97314 1.50024 0.23330 +C 2.44782 2.38611 1.40596 +N 2.69789 3.82334 1.22208 +C 4.47796 1.62233 0.11096 +C 5.11917 2.13302 -0.94991 +H 1.13280 -1.32753 0.37877 +H 0.80386 0.13925 -0.55057 +H 0.73273 0.15324 1.23386 +H 3.15098 -0.43855 -0.33906 +H 2.50520 1.83805 -0.70183 +H 2.90733 2.06675 2.34946 +H 1.36573 2.26324 1.51438 +H 3.69939 3.96801 1.09171 +H 2.44982 4.31274 2.08022 +H 5.06178 1.26197 0.95564 +H 4.57957 2.50809 -1.81327 +H 6.20209 2.18749 -0.96983 + +17 +-1625.64 +C 2.67334 -0.87328 -0.87482 +N 2.44146 0.02701 0.24655 +C 2.96070 1.38568 0.00000 +C 2.40469 2.33399 1.10759 +N 2.76708 3.75083 0.94183 +C 4.40470 1.38568 0.00000 +C 5.59486 1.38568 0.00000 +H 2.19901 -1.83754 -0.66433 +H 3.73782 -1.06162 -1.04139 +H 2.22832 -0.48551 -1.79726 +H 2.88761 -0.34889 1.08184 +H 2.57894 1.74695 -0.96353 +H 2.75551 2.00458 2.09412 +H 1.30950 2.27134 1.11767 +H 3.78328 3.83568 0.95392 +H 2.42819 4.27345 1.74791 +H 6.66052 1.38397 -0.00600 + +19 +-1781.97 +C 2.88012 -0.75376 1.38210 +N 2.60063 -0.13381 0.09108 +C 3.02698 1.28037 0.05721 +C 4.57392 1.48735 0.02520 +N 5.18254 0.58612 -0.96540 +C 4.92069 2.93975 -0.19593 +C 5.70564 3.45653 -1.15264 +H 2.48056 -1.77325 1.38704 +H 2.40679 -0.20548 2.20368 +H 3.95527 -0.82892 1.57214 +H 1.59305 -0.16577 -0.06842 +H 2.58548 1.83201 0.89674 +H 2.60023 1.71672 -0.85580 +H 4.98015 1.20937 1.00561 +H 4.79181 0.82450 -1.87663 +H 4.77563 -0.33700 -0.78004 +H 4.49075 3.62994 0.52771 +H 6.19511 2.83197 -1.89277 +H 5.89384 4.52458 -1.20042 + +17 +-1625.13 +C 1.46779 -0.41355 -0.43847 +N 2.88533 -0.07841 -0.41582 +C 3.10531 1.23472 0.23094 +C 4.60961 1.64118 0.25868 +N 5.44569 0.51978 0.70579 +C 5.06263 2.06535 -1.07864 +C 5.43736 2.40728 -2.16894 +H 1.32924 -1.37542 -0.94174 +H 0.88430 0.33722 -0.98117 +H 1.07034 -0.51231 0.57669 +H 3.23147 -0.02235 -1.37616 +H 2.75043 1.17265 1.26760 +H 2.52170 2.01154 -0.27928 +H 4.73571 2.47567 0.95799 +H 5.16729 -0.28074 0.12997 +H 5.13515 0.25105 1.63831 +H 5.78371 2.70441 -3.13102 + +21 +-1914.18 +C 2.07555 -1.03916 -0.15662 +N 3.23382 -0.23119 0.20252 +C 2.94533 1.20000 0.02736 +C 4.15347 2.06101 0.46291 +N 4.00605 3.50318 0.17402 +C 2.90052 4.10127 0.92456 +C 5.25396 4.19981 0.49609 +H 2.31839 -2.09920 -0.03295 +H 1.78014 -0.88014 -1.19862 +H 1.22369 -0.81932 0.49567 +H 4.01702 -0.48614 -0.39958 +H 2.07123 1.46366 0.63239 +H 2.71074 1.40654 -1.02375 +H 5.03424 1.69235 -0.08151 +H 4.35020 1.90001 1.53172 +H 1.93718 3.69661 0.59827 +H 2.84871 5.18088 0.73892 +H 2.99971 3.94450 2.00439 +H 6.08581 3.79770 -0.09274 +H 5.51136 4.11755 1.55918 +H 5.17877 5.26365 0.24158 + +14 +-1399.98 +C 0.97943 -0.06669 0.14245 +N 2.43216 0.04285 0.17062 +C 3.15325 -1.21275 -0.03832 +C 3.05600 1.25894 -0.05499 +N 2.52782 2.43416 -0.04883 +C 4.49052 1.32677 -0.34458 +N 5.62967 1.31196 -0.57746 +H 0.52267 0.63794 0.84496 +H 0.63931 -1.06586 0.43494 +H 0.60187 0.14038 -0.86418 +H 2.59636 -2.06657 0.36255 +H 4.11954 -1.20327 0.47670 +H 3.31840 -1.38364 -1.10715 +H 1.53500 2.37327 0.17117 + +17 +-1783.61 +C 1.00822 -0.05172 0.23472 +C 2.42860 0.08568 -0.20401 +C 3.16500 1.20756 -0.12195 +C 4.58031 1.34241 -0.62907 +C 4.82362 2.82078 -0.62837 +C 3.79506 3.49060 -0.09565 +C 2.69963 2.56686 0.34357 +H 0.87281 -1.00507 0.75657 +H 0.34425 -0.04090 -0.63508 +H 0.70057 0.74510 0.92010 +H 2.88220 -0.80838 -0.62624 +H 4.68496 0.93572 -1.63906 +H 5.28737 0.84752 0.04569 +H 5.72774 3.27536 -1.00854 +H 3.74685 4.56454 0.01614 +H 2.60088 2.59689 1.43408 +H 1.75242 2.85004 -0.12506 + +14 +-1403.06 +C 1.00678 0.13527 -0.33446 +N 2.39150 0.02770 0.10527 +C 2.92009 -1.33999 0.22994 +C 3.17510 -1.98441 -1.07425 +N 3.35936 -2.50910 -2.09491 +C 3.26138 1.08258 0.01163 +N 3.00419 2.31766 -0.22355 +H 0.50908 0.97876 0.15482 +H 0.43256 -0.76305 -0.08309 +H 0.96044 0.27901 -1.41896 +H 2.21161 -1.94938 0.80415 +H 3.84509 -1.33052 0.81951 +H 4.31562 0.79706 0.17572 +H 2.00179 2.46182 -0.34324 + +12 +-1260.42 +C 0.97802 -0.09770 -0.15934 +N 2.41536 -0.00947 0.07404 +C 2.89946 1.40004 0.07992 +C 2.39983 2.18234 1.23559 +N 1.97853 2.81283 2.11643 +C 4.38056 1.44527 0.03205 +N 5.54078 1.46975 -0.05495 +H 0.68367 -1.15139 -0.19607 +H 0.69681 0.36060 -1.11301 +H 0.40514 0.36900 0.64770 +H 2.90005 -0.51718 -0.66766 +H 2.54205 1.88308 -0.83966 + +14 +-1366.13 +C 1.54375 0.08854 0.40399 +N 2.81278 -0.22272 -0.27897 +C 2.86058 -1.67973 -0.57656 +C 3.05377 -2.51808 0.62387 +N 3.19983 -3.18657 1.56211 +N 3.05566 0.57569 -1.35850 +C 4.16839 1.22367 -1.24411 +H 1.51669 1.15090 0.67222 +H 1.43567 -0.47215 1.33810 +H 0.67977 -0.11867 -0.23780 +H 3.71175 -1.86844 -1.24378 +H 1.96319 -1.99074 -1.12546 +H 4.48539 1.90636 -2.04785 +H 4.84137 1.13423 -0.37281 + +17 +-1638.54 +C 1.01604 0.69707 -0.14657 +N 2.16105 0.72554 0.75651 +C 3.28933 0.91024 0.16375 +N 4.51543 0.97261 0.79053 +C 5.66827 0.40989 0.06706 +C 5.51200 1.88869 0.22181 +C 6.38839 2.65214 1.15146 +H 0.19473 0.15685 0.33443 +H 1.23484 0.18408 -1.08990 +H 0.67212 1.71409 -0.35950 +H 3.34975 1.04117 -0.93397 +H 5.43916 -0.05591 -0.88110 +H 6.33831 -0.12902 0.72271 +H 5.18143 2.47885 -0.62350 +H 6.67615 2.06105 2.02723 +H 5.87292 3.55148 1.50273 +H 7.30195 2.96317 0.63548 + +17 +-1646.61 +C 1.16051 0.76107 0.76006 +N 2.43965 1.46156 0.69547 +C 3.21236 1.02288 -0.23671 +N 4.46313 1.48786 -0.55341 +C 5.25106 2.06266 0.50049 +C 6.46930 1.38941 -0.13357 +C 5.46621 0.52234 -0.89571 +H 0.53073 1.01758 -0.09808 +H 0.63108 1.06650 1.66779 +H 1.29280 -0.32563 0.80550 +H 2.89651 0.20627 -0.91364 +H 5.00727 1.68855 1.50062 +H 5.24894 3.15498 0.48713 +H 7.06638 2.05070 -0.77103 +H 7.12828 0.85583 0.55610 +H 5.62853 0.43960 -1.97278 +H 5.29564 -0.46600 -0.45505 + +17 +-1652.99 +C 0.50951 1.55236 1.40751 +N 1.79732 1.02743 0.96254 +C 2.59310 1.92932 0.50966 +N 3.83793 1.65160 0.03201 +C 4.82868 2.71162 -0.05847 +C 5.87398 2.68120 -1.13727 +C 4.79051 3.71934 -1.17224 +H -0.25156 0.77399 1.29378 +H 0.17660 2.41986 0.82636 +H 0.55792 1.82641 2.46586 +H 2.33521 3.00410 0.47056 +H 4.12666 0.69319 0.20305 +H 5.15381 3.06109 0.91875 +H 5.83361 1.88615 -1.87290 +H 6.87687 3.00153 -0.88165 +H 5.05821 4.74315 -0.93812 +H 4.02111 3.62103 -1.92867 + +17 +-1651.18 +C 0.94946 0.02580 0.13830 +N 2.25274 -0.34500 -0.39645 +C 2.63113 -1.66948 -0.37733 +N 3.78937 -2.19041 -0.58220 +C 3.30341 0.68480 -0.30683 +C 4.17120 1.01687 -1.49225 +C 3.16563 2.01349 -1.00328 +H 0.67007 1.04089 -0.16159 +H 0.95786 -0.02253 1.23220 +H 0.17039 -0.64786 -0.23493 +H 1.79068 -2.34994 -0.15496 +H 4.45474 -1.44308 -0.79282 +H 3.78093 0.69608 0.67095 +H 3.96910 0.51513 -2.43188 +H 5.21993 1.22012 -1.31144 +H 3.53176 2.89415 -0.48888 +H 2.29881 2.19096 -1.62847 + +17 +-1659.71 +C 0.81515 0.56387 -0.33782 +N 2.23659 0.33845 -0.42990 +C 3.16968 1.31173 -0.23433 +N 3.02615 2.58054 -0.34448 +C 4.51591 0.81358 0.13150 +C 5.25187 1.40405 1.31182 +C 4.71360 0.00821 1.39654 +H 0.27855 -0.36133 -0.56879 +H 0.48671 1.32706 -1.05082 +H 0.54001 0.87627 0.67376 +H 2.52457 -0.59435 -0.15225 +H 2.07033 2.79107 -0.63017 +H 5.12824 0.54998 -0.72572 +H 4.75579 2.18455 1.87811 +H 6.32253 1.54085 1.21641 +H 5.42288 -0.81067 1.36932 +H 3.86511 -0.15575 2.05037 + +17 +-1655.17 +C 0.90621 0.22524 0.21535 +N 2.33465 -0.07162 0.16436 +C 3.07334 0.97579 0.03876 +N 4.45953 1.02739 -0.03751 +C 5.19202 -0.24258 0.03679 +C 5.15150 2.23081 -0.13937 +C 6.46880 2.45606 -0.19232 +H 0.37269 -0.65110 0.59574 +H 0.52198 0.44500 -0.78576 +H 0.68020 1.06232 0.88508 +H 2.61635 1.98201 -0.02501 +H 4.53742 -1.11985 0.01557 +H 5.77375 -0.28856 0.96400 +H 5.87563 -0.34013 -0.81413 +H 4.48965 3.09534 -0.17754 +H 7.19805 1.65526 -0.15843 +H 6.84917 3.46964 -0.27166 + +19 +-1801.8 +C 1.90347 -0.97114 -0.07974 +N 3.25544 -0.62978 0.35396 +C 3.68384 0.49215 -0.09670 +N 4.92424 0.96573 0.18880 +C 5.35895 2.32834 -0.03660 +C 4.92418 3.21148 1.12747 +C 6.87646 2.34454 -0.19330 +H 1.84009 -2.05255 -0.23409 +H 1.61450 -0.49038 -1.02127 +H 1.18160 -0.69645 0.69484 +H 3.08998 1.16184 -0.74525 +H 5.42462 0.42028 0.88330 +H 4.91405 2.71018 -0.96241 +H 5.34037 2.85623 2.07759 +H 3.83284 3.21773 1.22799 +H 5.25362 4.24506 0.97710 +H 7.37722 1.98299 0.71247 +H 7.23690 3.35799 -0.39969 +H 7.18856 1.69874 -1.02210 + +17 +-1787.94 +C 0.97084 -0.07371 -0.18728 +C 2.41396 0.07207 0.17054 +C 3.12801 1.20688 0.13137 +C 4.58116 1.33090 0.51572 +C 4.81747 2.83930 0.64962 +C 3.59180 3.44229 0.04674 +C 2.66217 2.52088 -0.22340 +H 0.78449 -1.08731 -0.55638 +H 0.66334 0.61905 -0.97737 +H 0.34373 0.08601 0.69518 +H 2.90873 -0.83746 0.49890 +H 5.21549 0.92226 -0.27971 +H 4.81471 0.80806 1.44987 +H 5.72427 3.14821 0.11897 +H 4.91022 3.13409 1.70024 +H 3.46347 4.50379 -0.10862 +H 1.68283 2.73693 -0.62327 + +17 +-1662.83 +C 0.75916 0.57119 -0.79941 +N 2.00807 0.62427 -0.04409 +C 2.79305 1.56529 -0.43903 +N 4.01125 1.79838 0.12030 +C 4.97969 2.74116 -0.16348 +C 4.72630 3.72810 -1.27552 +C 6.13302 2.79763 0.52291 +H 0.21339 -0.33665 -0.52458 +H 0.93826 0.53400 -1.87965 +H 0.12249 1.43011 -0.56313 +H 2.53044 2.25325 -1.26171 +H 4.23188 1.15666 0.87503 +H 4.57559 3.20418 -2.22532 +H 5.56374 4.42076 -1.41352 +H 3.83676 4.32885 -1.05845 +H 6.35291 2.10568 1.32940 +H 6.89353 3.53921 0.29848 + +17 +-1653.71 +C 0.71312 2.04240 -0.28259 +N 2.14217 2.33567 -0.22404 +C 2.85275 1.32186 0.12075 +N 4.21108 1.30558 0.24653 +C 5.01872 2.38221 -0.27914 +C 6.45159 2.03401 -0.00848 +C 7.30796 1.57660 -0.93121 +H 0.20185 2.85885 -0.80236 +H 0.29016 1.96652 0.72398 +H 0.50500 1.11996 -0.83708 +H 2.40812 0.33757 0.35489 +H 4.64944 0.39268 0.20330 +H 4.77573 3.33106 0.21321 +H 4.84115 2.50275 -1.35475 +H 6.79830 2.18651 1.01080 +H 7.00312 1.41487 -1.96160 +H 8.33767 1.34978 -0.67216 + +15 +-1498.16 +C 0.90648 2.72882 1.37426 +N 2.33456 2.75852 1.07356 +C 2.72497 1.83749 0.27012 +N 4.00625 1.64668 -0.15371 +C 5.03649 2.63149 0.09005 +C 6.31334 2.13819 -0.44607 +C 7.35424 1.73033 -0.88663 +H 0.75413 3.02496 2.41677 +H 0.45521 1.73818 1.24802 +H 0.37527 3.44334 0.73806 +H 2.03546 1.09190 -0.16661 +H 4.14048 1.08298 -0.98395 +H 5.13543 2.81978 1.16493 +H 4.77274 3.57705 -0.39683 +H 8.27785 1.36636 -1.27321 + +17 +-1655.91 +C 1.22024 0.12741 -0.22154 +N 2.66239 0.05506 0.06447 +C 3.15532 -1.19810 0.39102 +N 4.34810 -1.67093 0.28284 +C 3.44818 1.21941 -0.04612 +C 4.62372 1.37551 0.89802 +C 3.16802 2.24408 -0.87243 +H 0.79840 1.08872 0.09341 +H 0.65916 -0.64814 0.31174 +H 1.04489 -0.00300 -1.29475 +H 2.37330 -1.88149 0.76490 +H 4.94253 -0.96126 -0.14855 +H 4.38827 0.96138 1.88412 +H 4.87818 2.43009 1.05370 +H 5.51665 0.88144 0.50652 +H 2.33512 2.21777 -1.56569 +H 3.78612 3.13688 -0.89755 + +19 +-1771.21 +C 1.80340 -0.75916 0.24630 +N 3.16732 -0.56365 -0.26513 +C 3.37807 -1.49652 -1.38251 +N 3.46119 0.73163 -0.55383 +C 4.58902 1.17261 -0.07577 +C 5.56149 0.35880 0.74719 +C 4.98270 2.59216 -0.39782 +H 1.63798 -0.12390 1.12364 +H 1.64887 -1.79452 0.56894 +H 1.04793 -0.50409 -0.50546 +H 3.22788 -2.53300 -1.06143 +H 4.40860 -1.42261 -1.74703 +H 2.70557 -1.28223 -2.22067 +H 6.07735 -0.35338 0.09750 +H 5.03900 -0.17780 1.54328 +H 6.30519 1.01496 1.20774 +H 4.19813 3.09216 -0.97237 +H 5.90617 2.58510 -0.98314 +H 5.14934 3.14238 0.53215 + +17 +-1627.1 +C 1.02924 -0.25170 -0.04837 +N 2.49313 -0.37618 -0.02454 +C 2.83597 -1.80700 0.00646 +N 3.11677 0.34318 -0.99880 +C 4.24785 0.84156 -0.61197 +C 5.08013 1.64833 -1.52686 +C 6.25233 2.14242 -1.11540 +H 0.74191 0.80448 0.00246 +H 0.57758 -0.74658 0.81845 +H 0.60160 -0.67703 -0.96334 +H 2.37859 -2.30137 0.87059 +H 3.91953 -1.93711 0.10411 +H 2.51357 -2.31820 -0.90763 +H 4.64343 0.69148 0.40987 +H 4.69574 1.81248 -2.52671 +H 6.63368 1.97517 -0.11304 +H 6.86310 2.73520 -1.78925 + +15 +-1463.11 +C 1.18735 0.02876 0.01649 +N 2.63952 -0.18197 0.11061 +C 2.91786 -1.59927 -0.17290 +N 3.36682 0.69847 -0.63569 +C 4.40677 1.13309 -0.01259 +C 5.17296 2.05499 -0.80196 +C 5.81821 2.82768 -1.45902 +H 0.94070 1.06093 0.28930 +H 0.64951 -0.62237 0.71427 +H 0.81627 -0.15293 -0.99849 +H 2.37931 -2.25170 0.52316 +H 3.98552 -1.80809 -0.04295 +H 2.64136 -1.86766 -1.19872 +H 4.72775 0.86863 1.00753 +H 6.38120 3.51139 -2.04984 + +17 +-1665.67 +C 0.88210 0.80549 -0.53538 +N 2.26399 0.38428 -0.60093 +C 3.30711 1.07633 -0.03770 +N 3.25722 2.35111 0.19708 +C 4.58729 0.41564 0.35504 +C 4.92176 -0.84639 0.04528 +C 6.21428 -1.47165 0.45966 +H 0.24827 0.06307 -1.02979 +H 0.73119 1.76064 -1.04586 +H 0.55563 0.89472 0.50487 +H 2.35903 -0.62352 -0.55431 +H 2.37011 2.72441 -0.13634 +H 5.26468 1.05305 0.91674 +H 4.26687 -1.47508 -0.54668 +H 6.82964 -0.79554 1.06240 +H 6.79012 -1.76108 -0.42503 +H 6.01828 -2.37122 1.05209 + +19 +-1807.35 +C 0.88148 1.48378 0.25936 +N 2.23373 0.98918 0.14681 +C 3.22805 1.61345 -0.56322 +N 3.01801 2.42808 -1.54245 +C 4.67739 1.31473 -0.16790 +C 5.41385 0.63389 -1.31749 +C 5.38231 2.59737 0.26378 +H 0.29029 0.80252 0.87920 +H 0.39643 1.54632 -0.71942 +H 0.87148 2.47107 0.73117 +H 2.54200 0.47522 0.96702 +H 2.01771 2.50721 -1.71841 +H 4.67067 0.62653 0.68661 +H 5.48445 1.28581 -2.19485 +H 4.89223 -0.27862 -1.62537 +H 6.43051 0.35925 -1.01790 +H 5.46986 3.30858 -0.56468 +H 6.39084 2.38092 0.63088 +H 4.82706 3.09323 1.06722 + +17 +-1665.71 +C 1.11680 1.17286 -0.80348 +N 2.42869 0.57502 -0.73375 +C 3.54516 1.16740 -0.19211 +N 3.58488 2.43080 0.09695 +C 4.78665 0.36488 0.09970 +C 5.75335 0.94217 1.08961 +C 5.00557 -0.80392 -0.52702 +H 0.40792 0.45846 -1.23239 +H 1.12544 2.05896 -1.44495 +H 0.76129 1.45015 0.19320 +H 2.40368 -0.43477 -0.64089 +H 2.70576 2.87299 -0.16344 +H 5.25595 1.12934 2.04716 +H 6.17302 1.88415 0.72089 +H 6.59120 0.26336 1.28364 +H 4.33436 -1.20127 -1.27880 +H 5.90450 -1.37896 -0.32871 + +19 +-1926.84 +C 2.53471 -0.52421 1.44357 +C 2.60474 0.02046 0.02478 +C 3.11363 1.42475 -0.02457 +C 4.26057 1.84314 -0.57530 +C 4.44799 3.31545 -0.42130 +C 3.06176 3.79020 0.00909 +C 2.34846 2.56361 0.57743 +H 2.19061 -1.56345 1.43141 +H 1.83608 0.05193 2.05920 +H 3.51743 -0.49888 1.92644 +H 1.60971 -0.01944 -0.43351 +H 3.25005 -0.63493 -0.57278 +H 4.98820 1.20134 -1.05349 +H 5.20244 3.52454 0.34398 +H 4.75280 3.78796 -1.35960 +H 2.51201 4.16527 -0.86416 +H 3.11297 4.60978 0.73316 +H 1.29421 2.55580 0.28431 +H 2.41604 2.53821 1.67009 + +19 +-1915.62 +C 0.74645 0.01510 0.03698 +C 2.23018 0.02419 0.17795 +C 3.13647 -0.84878 -0.65694 +C 2.73427 -1.48032 -1.95951 +C 3.00237 -0.39041 -3.00229 +C 2.75282 0.93145 -2.27079 +C 3.14701 0.64488 -0.84903 +H 0.33207 0.95374 0.41753 +H 0.32296 -0.80341 0.62704 +H 0.40581 -0.10607 -0.99442 +H 2.50683 0.15583 1.22065 +H 3.99798 -1.31265 -0.19497 +H 3.32601 -2.37641 -2.17253 +H 1.67895 -1.76890 -1.95375 +H 4.05440 -0.43866 -3.31111 +H 2.38463 -0.50154 -3.89818 +H 3.35780 1.73474 -2.70202 +H 1.70214 1.22853 -2.34057 +H 4.01575 1.19874 -0.51771 + +15 +-1509.8 +C 1.10108 -0.20868 -0.30809 +N 2.47099 0.00320 0.08388 +C 3.10020 1.20301 -0.00437 +N 2.62312 2.38533 -0.09577 +C 4.53875 1.20940 0.00000 +C 5.72891 1.20940 0.00000 +C 7.17291 1.20940 0.00000 +H 0.81330 -1.24434 -0.10339 +H 0.97204 -0.02196 -1.37849 +H 0.42503 0.44376 0.25276 +H 3.07584 -0.80237 -0.03742 +H 1.60521 2.33973 -0.07368 +H 7.56696 2.23026 -0.01172 +H 7.56694 0.68882 -0.87823 +H 7.56695 0.70911 0.88995 + +17 +-1662.51 +C 0.48810 1.87058 -0.36249 +N 1.62266 1.15782 0.17726 +C 2.91957 1.60731 0.08801 +N 3.25102 2.84933 -0.03493 +C 4.04611 0.57126 0.15235 +C 3.93566 -0.37540 -1.01029 +C 3.76511 -1.69904 -0.89590 +H -0.41650 1.26586 -0.24759 +H 0.63015 2.07400 -1.42834 +H 0.32848 2.81453 0.16681 +H 1.53297 0.14734 0.09886 +H 2.41174 3.42913 -0.02487 +H 3.97220 0.04563 1.11107 +H 5.01637 1.07883 0.11877 +H 4.00935 0.06978 -2.00119 +H 3.70209 -2.18599 0.07235 +H 3.70102 -2.32775 -1.77892 + +15 +-1505.4 +C 1.03368 -0.08273 0.56851 +N 2.30672 0.16662 -0.07083 +C 2.98711 1.35960 0.03833 +N 2.41040 2.50478 0.20295 +C 4.51260 1.33689 -0.07150 +C 5.11472 0.48383 0.96712 +C 5.60674 -0.20999 1.81636 +H 0.72197 -1.11389 0.37637 +H 0.25509 0.57820 0.17701 +H 1.11355 0.05432 1.65127 +H 2.91215 -0.65145 -0.05960 +H 1.39824 2.37884 0.21551 +H 4.89901 2.35889 0.00787 +H 4.77172 0.95948 -1.06706 +H 6.04467 -0.81532 2.57566 + +15 +-1490.57 +C 1.02974 -0.28105 -0.47252 +N 2.32137 0.02025 0.09161 +C 2.93795 1.23676 0.00169 +N 2.57078 2.45066 -0.10570 +C 1.16155 2.78172 -0.09373 +C 4.38394 1.18871 0.04151 +C 5.58338 1.14101 0.07538 +H 0.85450 -1.36077 -0.42974 +H 0.97743 0.02582 -1.52152 +H 0.22633 0.19914 0.09142 +H 2.96310 -0.76576 0.05755 +H 1.05269 3.86881 -0.02230 +H 0.64795 2.35482 0.77335 +H 0.66824 2.46866 -1.01861 +H 6.64770 1.11722 0.10668 + +14 +-1406.29 +C 1.09974 -0.19072 0.08780 +N 2.46973 0.24313 0.34568 +C 2.81819 1.30098 -0.29041 +N 4.04717 1.88459 -0.21698 +C 5.01965 1.46083 0.78148 +C 6.28404 2.21172 0.66140 +N 7.26328 2.82898 0.56032 +H 1.06647 -1.28467 0.07882 +H 0.70705 0.15525 -0.87507 +H 0.43931 0.16171 0.88627 +H 2.13915 1.84989 -0.96854 +H 4.12638 2.84607 -0.53200 +H 5.22596 0.39055 0.66687 +H 4.60477 1.61573 1.78408 + +14 +-1369. +C 1.20728 0.01290 0.03556 +N 2.66040 -0.21570 0.08748 +C 2.90470 -1.64777 -0.15657 +N 3.37473 0.62324 -0.71566 +C 4.39357 1.13365 -0.11098 +C 5.17330 2.02397 -0.92999 +N 5.83306 2.74803 -1.55591 +H 0.98473 1.05782 0.27895 +H 0.68556 -0.60492 0.77462 +H 0.79905 -0.19952 -0.95897 +H 2.38290 -2.26615 0.58193 +H 3.97342 -1.86869 -0.05923 +H 2.58567 -1.94634 -1.16146 +H 4.69739 0.95080 0.93196 + +14 +-1414.51 +C 1.25714 0.19653 0.95752 +N 2.44345 0.47215 0.17353 +C 3.03539 1.71413 0.10221 +N 2.38546 2.82282 0.24300 +C 4.52285 1.81831 -0.21198 +C 5.31101 1.00840 0.71926 +N 5.91970 0.32535 1.43273 +H 1.01940 -0.87024 0.90229 +H 0.39327 0.75045 0.57872 +H 1.42182 0.45625 2.00797 +H 3.08110 -0.32218 0.15863 +H 1.39439 2.62961 0.39575 +H 4.83658 2.86640 -0.15974 +H 4.67416 1.47557 -1.24108 + +14 +-1398.8 +C 1.03307 -0.29037 -0.33972 +N 2.30761 0.04234 0.25070 +C 2.95565 1.24541 0.06749 +N 2.57200 2.44881 -0.12604 +C 1.16166 2.77734 -0.11628 +C 4.41995 1.19404 0.10125 +N 5.57645 1.07056 0.13119 +H 0.85319 -1.36556 -0.23962 +H 1.01768 -0.04554 -1.40607 +H 0.21267 0.22262 0.16792 +H 2.93180 -0.76019 0.30625 +H 1.05129 3.86638 -0.09355 +H 0.65622 2.39032 0.77397 +H 0.66195 2.42147 -1.02194 + +14 +-1418.37 +C 1.15476 -0.41986 0.25782 +N 2.52671 -0.15366 -0.13679 +C 3.10881 1.09851 -0.13733 +N 2.28655 2.18528 -0.30084 +C 4.44679 1.20940 0.00000 +C 5.14979 2.42704 0.00000 +N 5.72529 3.42384 0.00000 +H 0.95848 -1.49454 0.19470 +H 0.44414 0.08600 -0.40318 +H 0.97906 -0.10032 1.29010 +H 3.15972 -0.89910 0.14555 +H 1.51211 1.96470 -0.91955 +H 2.75579 3.04027 -0.58959 +H 5.05345 0.31952 0.11519 + +13 +-1320.04 +C 1.89988 -0.33780 -0.66486 +N 2.62731 0.71979 -0.80180 +N 2.90215 1.28525 0.39379 +C 4.21507 1.91633 0.27048 +C 2.96510 2.74237 0.18963 +C 2.62910 3.59345 1.29439 +C 2.34648 4.30918 2.21641 +H 1.59559 -0.90670 -1.55731 +H 1.55171 -0.72243 0.31071 +H 4.78388 1.75091 -0.63646 +H 4.80306 1.94035 1.17886 +H 2.67642 3.11154 -0.79005 +H 2.09284 4.93988 3.03633 + +17 +-1788.55 +C 2.46560 -0.60216 -1.36025 +C 2.33561 0.08346 -0.00860 +C 2.91749 1.45587 -0.00754 +C 2.27159 2.62356 0.15797 +C 3.22198 3.70624 0.11922 +C 4.45398 3.21159 -0.06216 +C 4.39308 1.71469 -0.16402 +H 1.99291 -1.58995 -1.32912 +H 3.51569 -0.74377 -1.63881 +H 1.97804 -0.01926 -2.15000 +H 2.83165 -0.52128 0.75857 +H 1.27439 0.12593 0.26349 +H 1.21004 2.75657 0.30545 +H 2.95903 4.74834 0.22624 +H 5.36126 3.79279 -0.12853 +H 4.76254 1.37822 -1.13688 +H 4.96902 1.24397 0.63813 + +12 +-1227.88 +C 1.88038 -0.35544 -0.55723 +N 2.56386 0.72605 -0.73647 +N 2.91718 1.28931 0.43863 +C 4.22583 1.90856 0.23321 +C 2.98023 2.74745 0.22404 +C 2.73234 3.62571 1.33131 +N 2.54624 4.35264 2.21759 +H 1.52373 -0.92333 -1.43088 +H 1.62196 -0.76156 0.43734 +H 4.73845 1.73197 -0.70504 +H 4.86920 1.92679 1.10437 +H 2.63457 3.11477 -0.73656 + +15 +-1525.31 +C 2.80586 -1.02274 0.54270 +N 2.68205 -0.10235 -0.57940 +N 3.31102 1.12957 -0.29372 +C 2.66089 2.24899 0.13704 +C 3.59362 3.25520 0.27341 +C 4.84880 2.71830 -0.10699 +C 4.63877 1.40158 -0.46328 +H 2.27981 -1.95359 0.30844 +H 2.35221 -0.61063 1.45075 +H 3.85199 -1.27274 0.74958 +H 3.06923 -0.52891 -1.41765 +H 1.59402 2.23659 0.31083 +H 3.38993 4.26568 0.60318 +H 5.79878 3.23522 -0.12592 +H 5.32623 0.64573 -0.81501 + +13 +-1389.88 +C 2.84729 -1.04075 0.39304 +N 2.25404 0.09133 0.24511 +N 3.02215 1.20715 0.14850 +C 2.45993 2.45378 -0.00550 +C 3.45420 3.40089 -0.07617 +C 4.68150 2.71489 0.03776 +C 4.38944 1.37314 0.17395 +H 2.22949 -1.95025 0.47169 +H 3.93443 -1.20504 0.45183 +H 1.38355 2.54907 -0.05065 +H 3.30748 4.46674 -0.19668 +H 5.67362 3.14725 0.02248 +H 5.06455 0.54002 0.28530 + +17 +-1640.23 +C 1.32615 -0.16223 0.18517 +N 2.56311 0.16477 0.35523 +N 2.86784 1.35946 -0.20921 +C 2.73314 2.54524 0.65285 +C 3.37538 3.65301 -0.16363 +C 4.41553 2.95247 -1.02536 +C 4.23685 1.47009 -0.73883 +H 0.95313 -1.11223 0.59919 +H 0.59793 0.46005 -0.36523 +H 3.27304 2.40385 1.59751 +H 1.68665 2.76989 0.88122 +H 2.63059 4.13976 -0.80524 +H 3.82202 4.42235 0.47456 +H 4.23507 3.17382 -2.08289 +H 5.42965 3.28318 -0.78062 +H 4.37053 0.86576 -1.64226 +H 4.97067 1.13914 0.00800 + +15 +-1497.39 +C 2.97114 -0.90351 0.16396 +N 3.03242 0.23182 0.77603 +N 3.20476 1.28142 -0.06840 +C 4.56872 1.56116 -0.58229 +C 4.59205 3.02951 -0.83794 +C 3.51799 3.60810 -0.29844 +C 2.66468 2.58760 0.37540 +H 2.83543 -1.82740 0.74746 +H 3.03969 -1.01436 -0.93255 +H 4.74397 0.99752 -1.50364 +H 5.33784 1.30082 0.15389 +H 5.38827 3.54158 -1.35661 +H 3.30063 4.66544 -0.30780 +H 2.73482 2.70667 1.46279 +H 1.61845 2.68017 0.06870 + +17 +-1625.21 +C 2.07838 -0.00193 2.49604 +N 2.90045 0.02915 1.50001 +N 3.84952 0.99008 1.60686 +C 4.82259 1.01990 0.51618 +C 5.90535 2.07709 0.83387 +C 6.93946 1.03246 0.35683 +C 5.91147 -0.05115 0.75617 +H 1.26364 -0.74268 2.50332 +H 2.14103 0.67639 3.36467 +H 3.43924 1.90704 1.79888 +H 4.41635 1.06954 -0.49966 +H 6.02203 2.34502 1.89135 +H 5.85869 2.99453 0.24075 +H 7.14460 1.07241 -0.71941 +H 7.88667 1.01615 0.90136 +H 5.87230 -0.92339 0.09814 +H 6.03020 -0.39373 1.79167 + +17 +-1626.31 +C 1.11958 0.66746 -0.87081 +N 2.23286 0.45647 -0.24979 +N 3.07020 1.52404 -0.28396 +C 4.42971 1.26892 0.19663 +C 5.22989 2.52491 0.02776 +C 5.40738 3.49247 1.17263 +C 6.56944 2.65952 0.70860 +H 0.36084 -0.12896 -0.90810 +H 0.87540 1.61293 -1.38615 +H 2.68817 2.30745 0.25257 +H 4.88924 0.46981 -0.39255 +H 4.40573 0.95082 1.24422 +H 5.16054 2.92350 -0.97977 +H 4.96875 3.25175 2.13461 +H 5.42118 4.55274 0.94500 +H 7.36555 3.15401 0.16274 +H 6.90855 1.85303 1.34967 + +15 +-1493.75 +C 4.48568 -1.89353 -0.96026 +N 3.98025 -0.81869 -0.45622 +N 4.91104 0.21465 -0.47922 +C 4.40989 1.29074 0.02747 +C 5.27118 2.48879 0.08704 +C 5.48867 3.31778 -1.15520 +C 4.66040 3.86391 -0.02962 +H 3.87875 -2.80980 -1.01829 +H 5.51747 -1.95034 -1.34650 +H 3.38170 1.35929 0.42276 +H 6.11868 2.38666 0.75816 +H 4.98265 3.01828 -2.06643 +H 6.47624 3.73487 -1.31505 +H 5.08445 4.65850 0.57397 +H 3.59096 3.94986 -0.18621 + +17 +-1616.05 +C 1.15564 0.25996 -0.08187 +N 2.58918 0.04506 0.15772 +N 2.85919 -0.78981 1.19750 +C 3.77940 -1.64828 0.90957 +C 3.24703 1.33464 0.48185 +C 4.68305 1.55512 0.07972 +C 3.58773 2.30038 -0.62307 +H 1.00039 0.92765 -0.93610 +H 0.65622 0.68919 0.79390 +H 0.66954 -0.69134 -0.32189 +H 4.09305 -2.38150 1.66833 +H 4.28783 -1.69801 -0.06964 +H 2.93704 1.77483 1.42849 +H 5.19294 0.77433 -0.47143 +H 5.31583 2.10094 0.76839 +H 3.47880 3.35762 -0.41714 +H 3.36091 2.01834 -1.64397 + +17 +-1628.14 +C 1.35053 -0.15092 -0.47333 +N 2.79757 -0.09584 -0.29646 +N 3.31530 1.14978 -0.16257 +C 4.60552 1.16579 -0.10566 +C 5.26426 2.47949 0.04057 +C 5.31346 3.14554 1.39383 +C 6.57005 2.59270 0.78840 +H 1.03354 -1.18872 -0.61201 +H 1.04604 0.41542 -1.35910 +H 0.83325 0.25448 0.40187 +H 3.05059 -0.69070 0.49641 +H 5.24102 0.26457 -0.17032 +H 5.13338 3.13207 -0.81737 +H 4.87573 2.62434 2.23787 +H 5.18902 4.22181 1.42750 +H 7.30583 3.29663 0.41590 +H 6.99659 1.70251 1.23633 + +17 +-1789.02 +C 1.99027 -0.37942 1.39627 +C 2.51037 0.03862 0.02822 +C 3.08486 1.41599 0.03289 +C 4.37422 1.77503 -0.10231 +C 4.49535 3.27000 -0.06535 +C 3.06588 3.69172 0.10075 +C 2.27567 2.61013 0.15182 +H 1.60465 -1.40322 1.35545 +H 1.17635 0.27194 1.73181 +H 2.78558 -0.34776 2.14876 +H 1.69928 -0.01995 -0.70724 +H 3.27266 -0.68172 -0.29272 +H 5.20820 1.10027 -0.22317 +H 4.91579 3.65572 -0.99846 +H 5.10634 3.59702 0.78078 +H 2.73351 4.71645 0.16520 +H 1.20164 2.61150 0.26327 + +13 +-1340.23 +C 1.91512 -0.95159 -0.10999 +N 3.05245 -0.47080 0.26473 +N 3.16218 0.86657 -0.10121 +C 4.28797 1.36041 0.30625 +C 4.65744 2.78806 0.02116 +C 4.89358 3.52700 1.26836 +C 5.08738 4.13628 2.28522 +H 1.66748 -2.00256 0.10330 +H 1.15607 -0.35634 -0.64577 +H 5.02565 0.75036 0.85903 +H 3.86454 3.26472 -0.56427 +H 5.56928 2.77843 -0.58502 +H 5.25532 4.67759 3.18796 + +15 +-1473.46 +C 1.02855 1.90091 -1.05249 +N 2.31748 1.96984 -1.09873 +N 2.93070 1.27200 -0.11129 +C 4.39824 1.36061 -0.08210 +C 4.89155 2.78085 0.21161 +C 6.36377 2.82741 0.28124 +C 7.56202 2.87194 0.33321 +H 0.42977 2.43159 -1.80927 +H 0.47183 1.33736 -0.28342 +H 2.67526 0.28122 -0.14628 +H 4.80906 0.99773 -1.03260 +H 4.76347 0.68204 0.69866 +H 4.47257 3.13123 1.16250 +H 4.54740 3.47250 -0.56628 +H 8.62540 2.91610 0.37582 + +17 +-1640.35 +C 3.76470 -1.54601 -0.88177 +N 4.93148 -0.76101 -0.49557 +N 4.71424 0.56877 -0.36495 +C 5.71782 1.29954 0.04945 +C 7.08128 0.73132 0.39397 +C 5.45171 2.76485 0.17369 +C 6.31525 3.71292 0.55625 +H 4.02339 -2.60877 -0.90242 +H 3.41116 -1.25693 -1.87657 +H 2.94989 -1.41153 -0.16339 +H 5.68444 -0.95209 -1.16000 +H 6.96976 -0.05054 1.15172 +H 7.77160 1.47532 0.78963 +H 7.53103 0.29944 -0.50548 +H 4.43305 3.04720 -0.08384 +H 7.34426 3.51962 0.82927 +H 5.98844 4.74770 0.60574 + +15 +-1478.38 +C 1.44068 -0.31952 -1.05215 +N 2.78673 -0.25828 -0.49064 +N 3.29184 0.99419 -0.34844 +C 4.55691 1.06344 -0.07289 +C 5.53855 -0.05214 0.09256 +C 4.99224 2.42950 0.07334 +C 5.35784 3.56770 0.19493 +H 1.13083 -1.36346 -1.15713 +H 1.41374 0.14157 -2.04448 +H 0.72171 0.19123 -0.40388 +H 2.77596 -0.74687 0.40856 +H 5.22546 -0.69937 0.91670 +H 6.53738 0.33572 0.31121 +H 5.58407 -0.64130 -0.82781 +H 5.67011 4.58067 0.29799 + +17 +-1640.49 +C 2.26917 -1.18523 -0.14725 +N 3.49667 -0.52646 0.28323 +N 3.60927 0.77655 -0.07223 +C 4.75730 1.29495 0.22703 +C 5.06141 2.70850 -0.07678 +C 6.25598 3.22455 0.23912 +C 6.63969 4.64170 -0.03784 +H 2.28884 -2.23762 0.15156 +H 2.16948 -1.14678 -1.23697 +H 1.39106 -0.71377 0.30576 +H 3.59117 -0.64368 1.29480 +H 5.56111 0.71301 0.71552 +H 4.27699 3.28029 -0.55995 +H 7.01411 2.61063 0.72085 +H 5.83404 5.20152 -0.52421 +H 7.51722 4.66951 -0.69119 +H 6.89128 5.14962 0.89834 + +19 +-1777.79 +C 2.38521 -0.64333 -1.42922 +N 3.32876 -0.14211 -0.43576 +N 3.81955 1.09596 -0.67982 +C 4.70838 1.47658 0.18215 +C 5.35356 2.83683 0.06329 +C 5.00541 3.66176 1.29562 +C 6.85996 2.66599 -0.08204 +H 2.07811 -1.66026 -1.16828 +H 2.84627 -0.67461 -2.42130 +H 1.49167 -0.01294 -1.47310 +H 2.88954 -0.19663 0.48642 +H 5.02881 0.83787 1.02642 +H 4.95978 3.33874 -0.82830 +H 5.38118 3.19218 2.21181 +H 3.91945 3.76286 1.40121 +H 5.43463 4.66672 1.22639 +H 7.29258 2.16433 0.79085 +H 7.35323 3.63664 -0.19674 +H 7.09856 2.05753 -0.96117 + +17 +-1638.11 +C 4.76845 -1.72351 -0.32578 +N 4.22569 -0.47357 0.19707 +N 4.69767 0.64961 -0.39645 +C 4.49525 1.71853 0.30775 +C 4.91968 3.07083 -0.14246 +C 5.56430 3.19004 -1.48567 +C 4.70108 4.10435 0.68411 +H 4.34675 -2.56939 0.22562 +H 5.85628 -1.75190 -0.20490 +H 4.52585 -1.84555 -1.38622 +H 3.20642 -0.51429 0.11336 +H 3.99764 1.67325 1.29518 +H 4.88618 2.83841 -2.27010 +H 6.48384 2.59719 -1.52620 +H 5.82829 4.22742 -1.71772 +H 4.23426 3.98286 1.65660 +H 4.99440 5.11228 0.40614 + +15 +-1480.89 +C 1.23162 0.01759 -1.05503 +N 2.52030 0.02452 -0.36872 +N 3.17962 1.21254 -0.39452 +C 4.39716 1.12439 0.01618 +C 5.08282 2.38590 0.00000 +C 5.67790 3.41661 0.00000 +C 6.39990 4.66715 0.00000 +H 0.79450 -0.98401 -1.00917 +H 1.35339 0.28440 -2.10934 +H 0.53550 0.72100 -0.58823 +H 2.36716 -0.28418 0.59521 +H 4.91706 0.21440 0.35650 +H 5.71985 5.51477 -0.12906 +H 7.13223 4.69937 -0.81253 +H 6.93866 4.81114 0.94158 + +17 +-1631.81 +C 6.71494 -0.21516 0.89289 +N 6.11795 1.10885 0.75053 +N 4.87192 1.12690 0.22011 +C 4.42348 2.32182 -0.00162 +C 3.06012 2.53081 -0.61033 +C 2.18615 3.23267 0.38593 +C 1.63993 4.43893 0.18926 +H 7.73195 -0.12286 1.28469 +H 6.77191 -0.72100 -0.07589 +H 6.13309 -0.83475 1.58263 +H 6.14346 1.57712 1.66006 +H 5.01563 3.22944 0.22074 +H 2.61712 1.56637 -0.87757 +H 3.18660 3.12093 -1.52391 +H 1.98055 2.70436 1.31558 +H 1.80107 5.00040 -0.72718 +H 1.00269 4.89177 0.94438 + +15 +-1475.84 +C 1.29368 -0.42191 -0.46076 +N 2.72291 -0.20825 -0.25999 +N 3.11345 1.08805 -0.21478 +C 4.39364 1.23757 -0.07806 +C 5.00912 2.60807 -0.01180 +C 5.72377 2.79482 1.25838 +C 6.30796 2.95501 2.29528 +H 1.08431 -1.49401 -0.52130 +H 0.95931 0.04002 -1.39502 +H 0.71518 -0.00331 0.36882 +H 3.01313 -0.71862 0.57813 +H 5.08672 0.37718 -0.02348 +H 4.23091 3.36861 -0.13130 +H 5.70737 2.69823 -0.85034 +H 6.82215 3.10312 3.21779 + +17 +-1785.13 +C 2.98247 -1.22555 -0.59912 +C 2.44306 0.00739 0.11420 +C 3.41358 1.19336 0.06665 +C 2.88303 2.37739 0.83810 +C 2.76712 3.44057 0.02653 +C 3.19572 3.07682 -1.29962 +C 3.57541 1.79129 -1.30994 +H 2.28468 -2.06101 -0.48411 +H 3.94662 -1.53003 -0.17998 +H 3.11247 -1.04489 -1.67015 +H 2.24517 -0.25785 1.16077 +H 1.47531 0.27866 -0.32783 +H 4.39287 0.90396 0.46612 +H 2.64232 2.36444 1.89070 +H 2.41787 4.42315 0.30456 +H 3.20947 3.75446 -2.13989 +H 3.95498 1.26117 -2.17057 + +12 +-1248.43 +C 1.47484 -0.44539 -0.32685 +N 2.72241 -0.24741 -0.06167 +N 3.05018 1.09494 -0.20800 +C 4.28475 1.29734 0.12367 +C 4.88710 2.66451 0.03850 +C 5.36409 3.07513 1.35634 +N 5.76327 3.40302 2.39761 +H 1.05424 -1.46017 -0.25690 +H 0.78653 0.36311 -0.62698 +H 4.94074 0.47362 0.46160 +H 4.14919 3.37475 -0.34755 +H 5.72158 2.61862 -0.66850 + +12 +-1254.11 +C 0.82029 1.81576 -0.02722 +N 2.07635 2.11082 -0.00961 +N 2.91446 1.05252 0.09999 +C 4.28180 1.17950 0.09828 +C 4.99883 2.30626 0.00000 +C 6.40483 2.30626 0.00000 +N 7.55584 2.30626 0.00000 +H 0.07488 2.62229 -0.11327 +H 0.43176 0.78545 0.03785 +H 2.55795 0.09968 0.18137 +H 4.77959 0.21534 0.18720 +H 4.49499 3.26184 -0.08898 + +14 +-1383.77 +C 1.18630 1.47550 -1.48851 +N 2.47122 1.53535 -1.36647 +N 2.91726 1.17102 -0.13990 +C 4.37242 1.24108 0.05225 +C 4.89675 2.67118 -0.07466 +C 6.34537 2.70194 0.15440 +N 7.49118 2.71801 0.34149 +H 0.71974 1.74773 -2.44837 +H 0.50653 1.16882 -0.67439 +H 2.60518 0.22599 0.10430 +H 4.87149 0.57868 -0.66633 +H 4.60301 0.85395 1.05252 +H 4.39680 3.32034 0.65413 +H 4.68058 3.07538 -1.07025 + +14 +-1384.76 +C 1.48379 -0.45887 -0.95335 +N 2.79817 -0.31391 -0.32950 +N 3.21533 0.96848 -0.16747 +C 4.49173 1.12375 0.01714 +C 5.55418 0.07089 0.06089 +C 4.87041 2.50930 0.18503 +N 5.21913 3.60790 0.33110 +H 1.24309 -1.52018 -1.06513 +H 1.47649 -0.00409 -1.94888 +H 0.70626 0.01048 -0.34246 +H 2.75935 -0.79516 0.57460 +H 5.33198 -0.64524 0.85714 +H 6.53607 0.51300 0.25181 +H 5.58690 -0.45698 -0.89653 + +14 +-1384.66 +C 2.71251 -1.39958 0.90540 +N 3.66450 -0.47151 0.30230 +N 3.47933 0.83196 0.61586 +C 4.27597 1.63035 -0.02048 +C 4.20477 3.11135 0.19814 +C 5.49168 3.59048 0.69548 +N 6.52268 3.97230 1.07184 +H 2.91294 -2.41598 0.55386 +H 1.68697 -1.14128 0.62325 +H 2.79368 -1.38852 1.99687 +H 4.61045 -0.78658 0.53646 +H 5.01811 1.26513 -0.75572 +H 3.40107 3.34807 0.90225 +H 3.97055 3.58077 -0.76254 + +14 +-1497.17 +N -0.05404 0.02564 -1.30312 +C 0.02297 -1.09089 -0.31321 +C 1.26362 -0.65310 0.43797 +C 1.22901 0.69471 0.46717 +C -0.03271 1.10130 -0.26524 +C -1.23318 0.63125 0.52545 +C -1.19864 -0.71745 0.49617 +H 0.80842 0.05973 -1.84041 +H 0.03588 -2.07494 -0.78058 +H 1.97516 -1.30160 0.92084 +H 1.90718 1.35710 0.97846 +H -0.07074 2.10423 -0.68964 +H -1.93560 1.25773 1.04809 +H -1.86795 -1.40135 0.99051 + +14 +-1511.06 +N -1.33052 0.82767 0.55913 +C -1.12575 -0.38843 -0.21909 +C -0.20320 -1.40361 0.31506 +C 1.12798 -1.22233 0.40932 +C 1.72676 0.03942 0.01575 +C 0.96016 1.04433 -0.44837 +C -0.49638 0.93596 -0.63213 +H -2.25699 1.21351 0.38469 +H -1.96905 -0.75790 -0.79023 +H -0.63495 -2.34397 0.64408 +H 1.77391 -1.99423 0.81301 +H 2.79746 0.16055 0.14078 +H 1.42512 1.99044 -0.70790 +H -0.91467 1.46131 -1.48232 + +16 +-1622.65 +N 0.90209 -0.29224 -0.59601 +C 2.07556 -0.17388 0.21207 +C 2.55827 -1.51578 0.85872 +C 3.86652 -0.59930 0.92116 +C 3.42341 -0.26992 -0.57903 +C 3.44716 0.60812 1.71524 +C 2.22865 0.88395 1.22101 +H 0.05465 -0.44862 -0.05338 +H 0.72147 0.53252 -1.16540 +H 2.61411 -2.40689 0.22247 +H 2.11212 -1.79422 1.81929 +H 4.83853 -1.04561 1.11946 +H 3.81489 0.65768 -1.01020 +H 3.53757 -1.07712 -1.31212 +H 4.00078 1.11583 2.48827 +H 1.55211 1.67495 1.49915 + +18 +-1791.1 +N 1.54052 -0.35564 -0.50684 +C 2.83306 0.00650 0.06770 +C 3.65493 -1.08473 0.70104 +C 4.09077 -0.46516 -0.59709 +C 5.07460 0.66775 -0.62174 +C 4.21159 1.91494 -0.40653 +C 3.05679 1.44446 0.48658 +H 1.24050 0.33393 -1.19632 +H 0.81937 -0.37127 0.21459 +H 3.27522 -2.10035 0.66718 +H 4.21434 -0.86080 1.60063 +H 4.02713 -1.03182 -1.51436 +H 5.80862 0.55838 0.18563 +H 5.61471 0.72046 -1.57203 +H 4.77215 2.74592 0.03040 +H 3.81054 2.24658 -1.37177 +H 3.34031 1.49462 1.54374 +H 2.17178 2.07221 0.34191 + +16 +-1650.66 +N 1.64827 0.50623 1.04984 +C 2.71592 0.02801 0.16047 +C 3.40168 1.05526 -0.70892 +C 4.15904 0.42330 0.42234 +C 4.93961 -0.80031 0.18243 +C 4.19526 -1.85332 -0.18304 +C 2.73887 -1.45228 -0.24419 +H 0.86777 0.87255 0.50517 +H 1.26988 -0.25784 1.61233 +H 3.12181 2.09754 -0.59814 +H 3.65685 0.78362 -1.72699 +H 4.38713 1.00103 1.30796 +H 6.01752 -0.82381 0.29612 +H 4.56735 -2.84301 -0.40708 +H 2.33883 -1.58324 -1.25428 +H 2.16036 -2.06547 0.45384 + +19 +-1923.91 +C 3.06900 -1.12541 -0.64557 +C 2.54282 0.04729 0.16869 +C 3.34665 1.32953 -0.05575 +C 3.29741 1.86195 -1.49659 +C 3.39134 3.33991 -1.29965 +C 3.15124 3.68607 -0.03043 +C 2.85895 2.49426 0.82090 +H 2.49516 -2.02958 -0.41791 +H 4.12025 -1.32426 -0.41304 +H 2.98348 -0.93684 -1.72027 +H 2.57725 -0.21850 1.23187 +H 1.48865 0.21332 -0.08291 +H 4.39797 1.12897 0.20096 +H 2.36352 1.60974 -2.01007 +H 4.14003 1.48269 -2.08302 +H 3.59293 4.03795 -2.10078 +H 3.13194 4.70261 0.33701 +H 3.41210 2.52979 1.76456 +H 1.78720 2.44065 1.03978 + +18 +-1781.04 +N 1.10747 -0.15713 -0.05869 +C 2.51437 0.13425 -0.00151 +C 3.35341 -0.58580 -1.08369 +C 4.44901 -0.31955 0.00911 +C 3.30603 -0.73858 1.00097 +C 4.52978 1.21045 0.12322 +C 3.02928 1.54903 0.11128 +H 0.58071 0.20413 0.73534 +H 0.88430 -1.15012 -0.11473 +H 3.48151 -0.06665 -2.03860 +H 3.12693 -1.64033 -1.28247 +H 5.36718 -0.90436 -0.01288 +H 3.07415 -1.81001 1.03343 +H 3.38882 -0.36437 2.02602 +H 5.01213 1.52730 1.05302 +H 5.05586 1.65810 -0.72552 +H 2.76112 2.17395 -0.74645 +H 2.71853 2.04726 1.03503 + +17 +-1657.96 +N 1.45795 -0.38886 -0.39378 +C 2.79089 -0.00423 0.06902 +C 3.67706 -1.06995 0.65563 +C 4.02337 -0.45905 -0.66685 +N 4.98241 0.66190 -0.77143 +C 4.21396 1.87272 -0.42750 +C 3.03708 1.43264 0.45532 +H 1.15793 0.20746 -1.16402 +H 0.76892 -0.27123 0.34849 +H 3.31810 -2.09357 0.65166 +H 4.28275 -0.82883 1.51967 +H 3.90101 -1.06576 -1.55817 +H 5.72675 0.53362 -0.08560 +H 4.83741 2.62543 0.06494 +H 3.83199 2.31121 -1.35685 +H 3.30354 1.49680 1.51691 +H 2.16406 2.07117 0.28165 + +17 +-1638.39 +N 1.06520 -0.13519 -0.04987 +C 2.48373 0.13774 -0.00079 +C 3.33699 -0.57088 -1.06488 +N 4.44580 -0.35713 -0.00580 +C 3.30491 -0.72661 0.96992 +C 4.50717 1.13681 0.10890 +C 3.02776 1.53031 0.10742 +H 0.54939 0.22352 0.75345 +H 0.83228 -1.12644 -0.11182 +H 3.49465 -0.04728 -2.01463 +H 3.11846 -1.62474 -1.27985 +H 3.08194 -1.80018 1.01485 +H 3.42870 -0.35366 1.99271 +H 5.01026 1.43557 1.03443 +H 5.04763 1.57046 -0.73879 +H 2.76936 2.15758 -0.75183 +H 2.73487 2.03130 1.03575 + +17 +-1657.13 +N 1.53938 -0.32425 -0.49008 +C 2.83802 0.01811 0.10554 +C 3.66937 -1.09960 0.68179 +C 4.07835 -0.41382 -0.59412 +C 5.03132 0.73567 -0.60356 +N 4.17853 1.89538 -0.31329 +C 3.08389 1.44454 0.55799 +H 1.35013 0.30358 -1.27255 +H 0.78717 -0.17471 0.18031 +H 3.28881 -2.11205 0.60733 +H 4.24240 -0.91051 1.58103 +H 4.00325 -0.93871 -1.53518 +H 5.80134 0.61363 0.16608 +H 5.51712 0.85536 -1.57598 +H 4.71764 2.62757 0.14139 +H 3.38433 1.47271 1.61115 +H 2.20688 2.08452 0.42352 + +17 +-1646.06 +N 1.09243 -0.15833 -0.04591 +C 2.50332 0.12921 -0.00211 +C 3.34052 -0.57370 -1.08657 +C 4.44170 -0.31420 0.00771 +C 3.29805 -0.71976 1.00855 +N 4.50801 1.17181 0.10903 +C 3.07353 1.51833 0.10383 +H 0.58003 0.15663 0.77686 +H 0.86792 -1.14655 -0.15639 +H 3.46246 -0.05380 -2.04248 +H 3.11802 -1.62871 -1.28803 +H 5.37640 -0.87143 -0.01459 +H 3.07050 -1.79183 1.05251 +H 3.37833 -0.33755 2.03136 +H 4.93241 1.50562 0.97381 +H 2.82762 2.14955 -0.75565 +H 2.78169 2.02554 1.02940 + +16 +-1619.78 +N 1.05708 -0.28455 -0.22530 +C 2.33328 0.27152 0.22697 +C 3.57496 -0.45556 -0.46653 +C 4.26797 0.94800 -0.14108 +C 2.86750 1.40725 -0.76083 +C 2.89483 0.83489 -2.14691 +C 3.36607 -0.40629 -1.95078 +H 0.25418 0.30687 -0.02250 +H 0.84919 -1.20458 0.15648 +H 2.39103 0.46128 1.30417 +H 3.98631 -1.36516 -0.03237 +H 4.44896 1.18361 0.91414 +H 5.16717 1.19890 -0.71406 +H 2.54240 2.43844 -0.63390 +H 2.58269 1.30509 -3.06375 +H 3.53047 -1.19078 -2.66920 + +18 +-1785.36 +N 1.09093 -0.02402 -0.01494 +C 2.55102 -0.01606 0.03144 +C 3.15336 1.02211 -0.96260 +C 2.74773 0.03269 -2.10051 +C 3.16496 -1.00195 -1.00806 +C 4.67012 -0.75354 -0.85994 +C 4.66150 0.78419 -0.82681 +H 0.66444 0.76541 0.46862 +H 0.67511 -0.86124 0.39121 +H 2.96051 -0.03770 1.04588 +H 2.77640 2.04349 -0.98268 +H 3.35405 0.05637 -3.01278 +H 1.69592 0.03368 -2.40650 +H 2.79925 -2.02559 -1.07341 +H 5.07176 -1.18058 0.06435 +H 5.24008 -1.14135 -1.70996 +H 5.22586 1.21453 -1.66015 +H 5.06002 1.17574 0.11449 + +17 +-1648.21 +N 1.07272 -0.00479 0.01548 +C 2.54295 -0.00353 0.05328 +C 3.17442 -0.97510 -0.99869 +C 4.68191 -0.74990 -0.85742 +C 4.67776 0.78176 -0.83630 +C 3.16829 1.00191 -0.96982 +N 2.72708 0.02581 -2.05358 +H 0.63673 0.73065 0.56261 +H 0.64668 -0.88603 0.28479 +H 2.95879 -0.02566 1.06483 +H 2.79254 -1.99255 -1.08747 +H 5.08111 -1.17472 0.06881 +H 5.24417 -1.14841 -1.70782 +H 5.23579 1.20660 -1.67619 +H 5.07503 1.18350 0.10049 +H 2.77969 2.01838 -1.03123 +H 3.28943 0.04103 -2.90086 + +18 +-1788.59 +N 0.74343 0.00964 -0.01445 +C 2.18783 0.02492 0.18830 +C 3.08578 -0.84695 -0.64469 +C 2.66366 -1.47680 -1.94270 +C 2.92798 -0.38913 -2.98812 +C 2.68179 0.93137 -2.25257 +C 3.09699 0.64450 -0.83665 +H 0.32348 0.87559 0.32111 +H 0.31275 -0.74348 0.52036 +H 2.48596 0.15619 1.22793 +H 3.94870 -1.31313 -0.18928 +H 3.24409 -2.37821 -2.16149 +H 1.60449 -1.75249 -1.92496 +H 3.97876 -0.43751 -3.30203 +H 2.30501 -0.49934 -3.88046 +H 3.27516 1.73925 -2.69119 +H 1.62689 1.21830 -2.30722 +H 3.96739 1.19801 -0.51219 + +16 +-1647.3 +N 0.98808 0.04137 -0.55383 +C 2.19771 -0.00077 0.26634 +C 3.43205 0.75092 -0.15753 +C 3.69750 1.20605 -1.58074 +C 3.85412 -0.06467 -2.37762 +C 3.67492 -1.12471 -1.57272 +C 3.41844 -0.76845 -0.16662 +H 0.38398 0.81151 -0.27554 +H 0.44626 -0.81333 -0.44178 +H 1.99659 -0.01721 1.33660 +H 4.01928 1.26843 0.58768 +H 4.62036 1.79299 -1.62728 +H 2.87107 1.81253 -1.96299 +H 4.04378 -0.10166 -3.43892 +H 3.70842 -2.15277 -1.90785 +H 4.00558 -1.28776 0.57963 + +19 +-1923.88 +C 2.45615 -0.45873 -1.63704 +C 2.46064 0.03894 -0.19780 +C 3.32128 1.29114 -0.00171 +C 3.39651 1.69944 1.47953 +C 3.44841 3.22687 1.49769 +C 2.84855 3.58922 0.18131 +C 2.77329 2.53634 -0.63790 +H 1.88032 -1.38686 -1.71145 +H 3.47381 -0.66374 -1.98412 +H 2.00080 0.27074 -2.31326 +H 2.84329 -0.76350 0.44498 +H 1.42637 0.23042 0.11478 +H 4.33173 1.11080 -0.39001 +H 4.26691 1.25944 1.97840 +H 2.50738 1.35949 2.02754 +H 4.47704 3.59621 1.56271 +H 2.87131 3.63093 2.33452 +H 2.54999 4.59487 -0.08187 +H 2.41237 2.58579 -1.65680 + +17 +-1652.24 +N 0.75535 -0.05706 -0.04095 +C 2.19824 -0.02051 0.19802 +C 3.11597 -0.87852 -0.63144 +C 2.69311 -1.45996 -1.94715 +C 2.86022 -0.30859 -2.94832 +N 2.73308 0.94438 -2.18104 +C 3.13490 0.61353 -0.79888 +H 0.39549 0.89219 -0.15012 +H 0.25671 -0.48215 0.73603 +H 2.47128 0.11957 1.24225 +H 3.96326 -1.36219 -0.17207 +H 3.31972 -2.31351 -2.22563 +H 1.65260 -1.80004 -1.91178 +H 3.86567 -0.35511 -3.38519 +H 2.13249 -0.36200 -3.76301 +H 3.32670 1.65961 -2.59499 +H 3.98605 1.16067 -0.40549 + +17 +-1649.46 +N 1.08766 -0.00744 -0.00424 +C 2.55079 0.00258 0.03661 +C 3.14308 1.03237 -0.96540 +C 2.75406 0.04464 -2.10542 +C 3.18097 -0.98859 -1.00862 +N 4.63902 -0.72469 -0.87676 +C 4.63327 0.74955 -0.82883 +H 0.65961 0.74154 0.53819 +H 0.67635 -0.87435 0.33756 +H 2.96096 -0.01479 1.05130 +H 2.77868 2.05716 -0.98743 +H 3.35731 0.07658 -3.01959 +H 1.70243 0.03251 -2.40881 +H 2.85329 -2.02494 -1.07146 +H 5.04624 -1.09130 -0.01782 +H 5.21236 1.16950 -1.65773 +H 5.03716 1.12355 0.11755 + +17 +-1651.81 +N 0.74832 0.02194 0.07478 +C 2.20110 0.02469 0.19129 +C 3.05458 -0.84247 -0.69367 +C 2.60171 -1.43469 -1.98920 +N 2.88561 -0.36985 -2.96907 +C 2.62065 0.90610 -2.27639 +C 3.06659 0.63795 -0.87536 +H 0.35041 0.88791 0.43629 +H 0.33822 -0.73204 0.62392 +H 2.55651 0.14678 1.21398 +H 3.93254 -1.31950 -0.28063 +H 3.16083 -2.34117 -2.23953 +H 1.53451 -1.67841 -1.98381 +H 3.88271 -0.40284 -3.17605 +H 3.19417 1.71585 -2.73828 +H 1.55760 1.16094 -2.33292 +H 3.95255 1.18671 -0.58857 + +15 +-1481.53 +N 0.98971 -0.31745 -0.21553 +C 2.31222 0.13279 0.24349 +C 3.50107 -0.70921 -0.39918 +N 4.30565 0.59505 -0.16952 +C 2.99120 1.16120 -0.76505 +C 3.02595 0.56876 -2.12823 +C 3.37159 -0.69990 -1.88001 +H 0.22923 0.30833 0.04392 +H 0.73189 -1.24509 0.11628 +H 2.37652 0.35081 1.31538 +H 3.87310 -1.60715 0.09298 +H 4.45515 0.82807 0.81002 +H 2.82834 2.23337 -0.65865 +H 2.81864 1.04696 -3.06862 +H 3.51672 -1.51362 -2.56801 + +18 +-1770.09 +N 1.01927 -0.00710 -0.07038 +C 2.47853 -0.07939 -0.06583 +C 3.17418 -0.72859 -1.21866 +C 3.26115 0.76949 -1.04439 +C 4.54155 1.49299 -0.63080 +C 5.92367 0.99962 -0.98603 +C 5.38737 2.23681 -1.63773 +H 0.69649 0.76556 0.51135 +H 0.61615 -0.85291 0.33169 +H 2.92411 -0.23031 0.91527 +H 2.57703 -1.10186 -2.04293 +H 4.04868 -1.32958 -1.00169 +H 2.64979 1.34796 -1.73972 +H 4.45775 1.98674 0.33884 +H 6.01994 0.11227 -1.60056 +H 6.70629 1.11165 -0.24490 +H 5.80403 3.19213 -1.34120 +H 5.10917 2.17848 -2.68374 + +18 +-1767.71 +N 0.80729 -0.05162 -0.56392 +C 2.20157 -0.00923 -0.08336 +C 3.21980 -0.73031 -0.94519 +C 3.18333 0.76791 -0.93863 +C 2.37833 -0.01313 1.45888 +C 1.52136 0.80654 2.39594 +C 1.41014 -0.69012 2.40093 +H 0.76659 -0.01963 -1.58035 +H 0.30764 0.77284 -0.23663 +H 2.87425 -1.25063 -1.83060 +H 4.04800 -1.22320 -0.44910 +H 3.99013 1.29182 -0.43858 +H 2.82286 1.27194 -1.82713 +H 3.42432 -0.08914 1.76443 +H 0.69401 1.37307 1.98781 +H 2.00879 1.28285 3.23868 +H 1.82238 -1.23240 3.24343 +H 0.51698 -1.13870 1.98143 + +17 +-1637.29 +N 1.01719 -0.02902 -0.06135 +C 2.47651 -0.08945 -0.05430 +C 3.17596 -0.76079 -1.19277 +C 3.25781 0.74136 -1.04989 +C 4.53119 1.47796 -0.65209 +C 5.91946 1.01829 -1.03361 +N 5.30114 2.14625 -1.70735 +H 0.68244 0.75157 0.50241 +H 0.61677 -0.87174 0.34941 +H 2.92108 -0.22015 0.93002 +H 2.58312 -1.14923 -2.01310 +H 4.05358 -1.35303 -0.96647 +H 2.64869 1.30092 -1.76244 +H 4.44958 2.05159 0.26931 +H 6.02704 0.11885 -1.62605 +H 6.74020 1.23701 -0.36321 +H 5.67504 3.03351 -1.36849 + +17 +-1637.48 +N 0.88215 -0.19398 -0.72950 +C 2.23938 -0.05946 -0.15476 +C 3.35608 -0.67618 -0.97273 +C 3.20446 0.81269 -0.93146 +C 2.30398 -0.08738 1.39695 +C 1.64086 0.96402 2.25523 +N 1.07813 -0.37486 2.16234 +H 0.33169 0.61401 -0.43932 +H 0.42619 -0.96744 -0.23921 +H 3.09326 -1.18758 -1.89235 +H 4.19603 -1.11798 -0.45021 +H 3.94013 1.38296 -0.37718 +H 2.84302 1.30847 -1.82473 +H 3.21112 -0.52599 1.80986 +H 1.08512 1.75247 1.76368 +H 2.10657 1.23593 3.19351 +H 1.30539 -0.93023 2.98849 + +18 +-1773.13 +N 0.82272 -0.31203 0.07819 +C 2.21087 -0.40441 -0.36309 +C 2.53861 -0.05718 -1.78679 +C 2.95593 0.86773 -0.67029 +C 4.40452 1.01079 -0.30893 +C 4.64421 1.15867 1.16780 +C 5.40200 0.32690 1.89453 +H 0.78016 -0.12152 1.07915 +H 0.34011 -1.20008 -0.06088 +H 2.78135 -1.21430 0.08731 +H 1.73349 0.26841 -2.43624 +H 3.29484 -0.64918 -2.28780 +H 2.41916 1.80576 -0.57268 +H 4.79922 1.90255 -0.81029 +H 4.97892 0.16144 -0.70052 +H 4.16175 2.00141 1.65910 +H 5.90309 -0.52622 1.44744 +H 5.53626 0.48554 2.96032 + +16 +-1616.05 +N 1.06850 -0.13080 0.00718 +C 2.52433 -0.05226 -0.03944 +C 3.23652 -0.59940 -1.24268 +C 3.16933 0.89170 -1.02113 +C 4.38076 1.66856 -0.61043 +C 5.07400 1.97344 -1.86820 +C 5.64649 2.22656 -2.89145 +H 0.68601 0.55596 0.65618 +H 0.76488 -1.04318 0.34617 +H 3.01897 -0.19518 0.91917 +H 2.64612 -1.00996 -2.05407 +H 4.18291 -1.10421 -1.08858 +H 2.50690 1.46822 -1.66015 +H 5.02867 1.09492 0.06068 +H 4.08180 2.58708 -0.09580 +H 6.15187 2.44952 -3.80382 + +19 +-1902.7 +C 0.94487 0.14679 -0.87312 +C 2.41214 0.07785 -0.60592 +C 3.21388 1.15150 -0.51651 +C 4.65390 1.11591 -0.24673 +C 5.57823 0.50951 -1.27404 +C 5.56080 1.99877 -1.06995 +C 6.72186 2.68160 -0.43181 +H 0.70841 -0.39231 -1.79572 +H 0.59037 1.17704 -0.97935 +H 0.39416 -0.32022 -0.05079 +H 2.83758 -0.91491 -0.48198 +H 2.77579 2.14097 -0.63505 +H 4.90857 0.96577 0.79847 +H 5.15633 0.12195 -2.19477 +H 6.42830 -0.05749 -0.91176 +H 5.12653 2.60533 -1.85707 +H 7.17492 2.07418 0.35906 +H 6.40354 3.63172 0.00906 +H 7.49172 2.89426 -1.18057 + +17 +-1631.9 +N 1.05808 0.23586 -0.35819 +C 2.47818 -0.00969 -0.09139 +C 3.19976 -1.03705 -0.90669 +C 3.51824 0.42185 -1.10077 +N 4.80745 0.93798 -0.60188 +C 5.81143 0.90662 -1.66170 +C 5.16853 2.19955 -1.23914 +H 0.79668 1.16302 -0.02259 +H 0.48284 -0.42270 0.16664 +H 2.76090 0.06196 0.95754 +H 2.66158 -1.54094 -1.70036 +H 3.93166 -1.65867 -0.40394 +H 3.13059 0.86595 -2.01776 +H 5.54314 0.47793 -2.61958 +H 6.82601 0.71120 -1.33722 +H 5.75049 2.88104 -0.63123 +H 4.46192 2.67519 -1.90774 + +18 +-1783.86 +N 0.99036 0.04297 0.01776 +C 2.44329 0.00104 0.01995 +C 3.00927 -1.12190 0.90489 +C 3.85048 -0.27900 1.86540 +C 4.54244 0.79358 0.96664 +C 3.04988 1.20480 0.74647 +C 2.92235 0.90597 2.27815 +H 0.62430 -0.81065 -0.40312 +H 0.67104 0.81186 -0.56946 +H 2.81587 -0.07688 -1.00732 +H 3.62222 -1.82035 0.32570 +H 2.23995 -1.69193 1.43586 +H 4.43763 -0.77581 2.63633 +H 5.08885 0.42556 0.09245 +H 5.17084 1.52473 1.48861 +H 2.84402 2.21313 0.38806 +H 3.36359 1.65100 2.95044 +H 1.92904 0.64437 2.65453 + +17 +-1641.44 +N 0.98310 0.00165 -0.02161 +C 2.44015 -0.01261 0.00891 +C 3.00785 -1.13500 0.88684 +C 3.83797 -0.27783 1.84310 +C 4.54594 0.79602 0.96875 +C 3.04983 1.17843 0.76992 +N 2.92114 0.86518 2.26517 +H 0.63637 -0.84269 -0.47060 +H 0.65319 0.79317 -0.56920 +H 2.83047 -0.06958 -1.01337 +H 3.62709 -1.82868 0.30851 +H 2.24143 -1.70973 1.41874 +H 4.40655 -0.76412 2.63641 +H 5.09413 0.44232 0.09084 +H 5.16521 1.52497 1.50460 +H 2.81494 2.19791 0.45832 +H 3.35924 1.55560 2.87325 + +18 +-1788.8 +N 1.04889 0.05438 0.42182 +C 2.47849 0.01124 0.08905 +C 2.83668 -1.30633 -0.62981 +C 2.59055 -1.02393 -2.08754 +C 3.63192 -0.37965 -2.96059 +C 2.59059 0.46438 -2.27810 +C 2.83679 1.10494 -0.93901 +H 0.83178 0.93670 0.88140 +H 0.83089 -0.68486 1.08802 +H 3.05147 0.12984 1.01442 +H 2.24258 -2.15470 -0.27291 +H 3.89403 -1.54918 -0.46775 +H 1.78233 -1.59397 -2.52287 +H 4.65519 -0.33433 -2.60649 +H 3.54532 -0.51709 -4.03271 +H 1.78256 0.90610 -2.84338 +H 3.89426 1.38088 -0.84327 +H 2.24318 2.01626 -0.80732 + +15 +-1536.52 +N 1.37759 0.12793 1.02310 +C 2.28955 0.05236 0.11912 +C 2.98517 -1.26821 -0.21255 +C 4.08503 -0.86557 -1.16065 +C 5.18282 0.07765 -0.74178 +C 3.94202 0.61523 -1.39038 +N 2.78530 1.09458 -0.62965 +H 1.03664 1.09053 1.07794 +H 2.26895 -1.94248 -0.69070 +H 3.38083 -1.72660 0.69791 +H 4.22619 -1.52457 -2.00323 +H 5.33705 0.25636 0.31598 +H 6.09750 0.07578 -1.32409 +H 4.00403 0.99572 -2.40312 +H 2.75962 2.02159 -0.22388 + +17 +-1651.96 +N 1.07541 -0.02769 0.54243 +C 2.45978 -0.02982 0.04492 +C 2.80209 -1.36714 -0.61056 +C 2.58537 -1.12047 -2.07078 +C 3.62433 -0.40969 -2.88833 +N 2.47222 0.32249 -2.37272 +C 2.69563 1.00213 -1.08033 +H 0.82909 0.90037 0.88291 +H 0.98617 -0.66949 1.32785 +H 3.12176 0.16801 0.89460 +H 2.18885 -2.19621 -0.24014 +H 3.85075 -1.62699 -0.42400 +H 1.84975 -1.75682 -2.54138 +H 4.59885 -0.20663 -2.46234 +H 3.62719 -0.58004 -3.95875 +H 3.71645 1.40106 -1.02049 +H 2.02014 1.86066 -0.98802 + +17 +-1656.49 +N 1.03546 0.03786 0.33958 +C 2.47755 0.00614 0.06476 +C 2.87547 -1.30602 -0.64483 +C 2.70038 -1.01238 -2.10643 +N 3.73448 -0.35067 -2.88785 +C 2.69902 0.47567 -2.28728 +C 2.87275 1.11109 -0.93756 +H 0.79161 0.91517 0.79793 +H 0.79318 -0.70606 0.99400 +H 3.01010 0.12187 1.01446 +H 2.26433 -2.15696 -0.32439 +H 3.92209 -1.55009 -0.42790 +H 1.94604 -1.59492 -2.61567 +H 4.61459 -0.28773 -2.37628 +H 1.94276 0.91831 -2.92071 +H 3.91837 1.40252 -0.78621 +H 2.25922 2.01269 -0.83033 + +18 +-1767.04 +N 0.92969 0.13140 0.27667 +C 2.35579 0.05290 -0.01293 +C 3.10662 1.03662 0.92059 +C 4.10800 -0.10226 1.20943 +C 3.00288 -1.09863 0.79253 +C 2.62932 0.16322 -1.46033 +C 2.39969 -0.85360 -2.30218 +H 0.68426 -0.00917 1.25419 +H 0.37331 -0.53589 -0.25494 +H 2.55983 1.35764 1.81681 +H 3.54387 1.92572 0.45542 +H 4.97833 -0.10499 0.54326 +H 4.45234 -0.18122 2.24371 +H 3.36225 -1.96605 0.23013 +H 2.42154 -1.46883 1.64667 +H 3.01056 1.10643 -1.84228 +H 2.00891 -1.80690 -1.96322 +H 2.59874 -0.74383 -3.36424 + +16 +-1611.47 +N 0.98157 -0.03021 0.20516 +C 2.41761 -0.00848 -0.04369 +C 3.07749 1.05966 0.85613 +C 4.13929 -0.00057 1.22616 +C 3.11315 -1.08330 0.82208 +C 2.70878 0.01698 -1.45413 +C 2.95089 0.03734 -2.63026 +H 0.71918 -0.12987 1.18319 +H 0.50081 -0.77455 -0.29731 +H 2.48680 1.38930 1.72061 +H 3.47154 1.94912 0.35420 +H 5.02930 0.02440 0.58681 +H 4.45392 -0.01194 2.27273 +H 3.53648 -1.94222 0.29157 +H 2.53542 -1.46093 1.67548 +H 3.16145 0.06053 -3.67404 + +18 +-1768.81 +N 0.88387 -0.02536 0.37441 +C 2.27571 0.07839 -0.04578 +C 3.00467 1.08783 0.86488 +C 4.09989 0.02063 1.10258 +C 3.08879 -1.04951 0.61490 +C 5.38426 0.09861 0.34699 +C 5.50947 0.65206 -0.86535 +H 0.39381 -0.81998 -0.03496 +H 0.32568 0.79599 0.14378 +H 2.43657 0.20692 -1.11990 +H 2.47756 1.35933 1.78934 +H 3.31334 2.01858 0.37902 +H 4.33001 -0.09008 2.17110 +H 3.47633 -1.80415 -0.07728 +H 2.59715 -1.57361 1.44457 +H 6.25856 -0.33223 0.82949 +H 4.68149 1.09741 -1.40287 +H 6.47799 0.67132 -1.35732 + +17 +-1753.26 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.06852 0.00456 0.05134 +C 5.83727 -0.72753 -1.02081 +C 5.84212 0.77645 -0.99120 +C 7.08340 1.51200 -0.61463 +H 0.60597 1.02086 0.01164 +H 0.60591 -0.52055 0.87823 +H 0.60602 -0.50031 -0.88996 +H 5.48814 -0.02919 1.05329 +H 5.28802 -1.21296 -1.81914 +H 6.73423 -1.25827 -0.72119 +H 5.29288 1.29263 -1.77226 +H 7.63082 1.01408 0.19123 +H 6.83408 2.52493 -0.28081 +H 7.75021 1.59369 -1.47851 + +16 +-1614.67 +N 1.02383 0.01104 0.12214 +C 2.46647 0.01938 -0.07297 +C 3.10497 1.05675 0.87444 +C 4.16881 -0.02121 1.22636 +C 3.10809 -1.07675 0.80372 +C 5.37525 0.00653 0.41716 +C 6.36508 0.02824 -0.26397 +H 0.55788 -0.76827 -0.34232 +H 0.56309 0.85247 -0.22378 +H 2.80915 0.05615 -1.11158 +H 2.49798 1.35085 1.74111 +H 3.47371 1.96782 0.39272 +H 4.40391 -0.05586 2.29712 +H 3.47996 -1.95293 0.26326 +H 2.50240 -1.42934 1.64923 +H 7.23844 0.04670 -0.87301 + +18 +-1766.55 +N 0.98800 -0.13159 0.33333 +C 2.36990 0.15949 -0.03427 +C 2.95403 1.17486 0.97023 +C 4.22884 0.29974 0.97958 +C 3.31707 -0.90352 0.60150 +C 3.90300 -1.88449 -0.34723 +C 4.89174 -2.69459 0.04872 +H 0.61531 -0.96787 -0.11594 +H 0.33860 0.62195 0.11014 +H 2.54023 0.39936 -1.08949 +H 2.46057 1.22355 1.94868 +H 3.08839 2.19189 0.59253 +H 4.96114 0.58750 0.21449 +H 4.73776 0.22478 1.94479 +H 2.90078 -1.40034 1.49055 +H 3.51066 -1.94639 -1.35759 +H 5.29551 -2.65688 1.05662 +H 5.32166 -3.42014 -0.63517 + +16 +-1615.27 +N 1.03509 0.02841 0.07869 +C 2.48883 0.02182 -0.06316 +C 3.09030 1.05928 0.91017 +C 4.15798 -0.00577 1.25030 +C 3.10960 -1.08109 0.84642 +C 3.63879 -2.24174 0.15773 +C 4.07595 -3.20597 -0.40675 +H 0.58566 -0.77363 -0.36349 +H 0.59075 0.85279 -0.32394 +H 2.86555 0.07651 -1.09014 +H 2.46624 1.33050 1.77102 +H 3.47229 1.97487 0.45034 +H 5.04435 0.04412 0.60567 +H 4.48223 -0.02709 2.29444 +H 2.47793 -1.36259 1.70192 +H 4.46502 -4.06469 -0.90481 + +18 +-1788.36 +N 1.05042 0.13267 0.15075 +C 2.47990 -0.06609 -0.04091 +C 2.80772 -1.50183 -0.48399 +C 2.69814 -1.48623 -2.01346 +C 3.14517 -0.10173 -2.38803 +C 2.17687 1.04348 -2.44891 +C 2.96714 0.78616 -1.18572 +H 0.88179 1.10510 0.40301 +H 0.73148 -0.43181 0.93556 +H 3.01075 0.17724 0.88570 +H 2.17055 -2.26415 -0.02411 +H 3.84477 -1.72977 -0.20500 +H 3.33406 -2.25540 -2.46245 +H 1.66533 -1.66177 -2.33388 +H 4.07627 -0.05816 -2.93383 +H 2.44884 1.90624 -3.04600 +H 1.11533 0.82385 -2.45923 +H 3.77331 1.45556 -0.91940 + +16 +-1646.43 +N 1.08349 -0.19262 0.10939 +C 2.46668 0.19781 -0.07318 +C 2.78927 1.46196 0.67729 +C 3.77212 1.23059 1.56582 +C 4.24353 -0.16166 1.56972 +C 3.32014 -1.27091 1.98369 +C 3.37742 -0.85645 0.53046 +H 0.93488 -1.09564 -0.33408 +H 0.48483 0.46985 -0.37666 +H 2.69419 0.32617 -1.13719 +H 2.29731 2.40919 0.52342 +H 4.17645 1.97958 2.23394 +H 5.31199 -0.33072 1.54699 +H 3.76155 -2.22274 2.25446 +H 2.43047 -1.02531 2.55392 +H 3.84567 -1.50920 -0.19142 + +15 +-1524.31 +N 1.41027 0.30145 0.55373 +C 2.55241 0.00080 0.03479 +C 2.91507 -1.43870 -0.24714 +C 4.20843 -1.32560 -1.04446 +C 4.61797 0.11213 -0.92739 +C 3.85721 1.17431 -1.66440 +N 3.55915 0.90028 -0.25953 +H 1.39905 1.32121 0.67962 +H 2.12264 -1.95081 -0.79785 +H 3.08096 -1.95029 0.70641 +H 4.97665 -1.99774 -0.64969 +H 4.04049 -1.58998 -2.09436 +H 5.60435 0.29811 -0.53009 +H 4.32854 2.13591 -1.81297 +H 3.06688 0.90955 -2.35388 + +13 +-1383. +N 1.16839 -0.09232 -0.12334 +C 2.44029 0.12682 -0.12792 +C 2.98630 1.43559 0.30293 +C 4.29945 1.28552 0.08530 +C 4.67919 -0.03253 -0.43094 +C 4.40699 -1.25278 0.38595 +N 3.39584 -0.78885 -0.56571 +H 1.03423 -1.04401 -0.48402 +H 2.41543 2.26914 0.66409 +H 5.03029 2.06098 0.27381 +H 5.27991 -0.08685 -1.32870 +H 4.86723 -2.18518 0.08874 +H 4.11819 -1.17217 1.42571 + +17 +-1653.13 +N 1.02687 0.04191 0.18170 +C 2.46233 -0.08391 -0.03344 +C 2.82923 -1.50829 -0.48278 +C 2.67158 -1.49294 -2.01022 +C 3.07892 -0.10023 -2.39575 +N 2.11575 0.98772 -2.39225 +C 2.91954 0.77886 -1.18921 +H 0.77042 1.02684 0.18043 +H 0.77172 -0.34389 1.08622 +H 2.99683 0.18574 0.88333 +H 2.23205 -2.29184 -0.00601 +H 3.88142 -1.69901 -0.23506 +H 3.31081 -2.24798 -2.47832 +H 1.63326 -1.69186 -2.30016 +H 3.96713 -0.02153 -3.00494 +H 2.46016 1.78334 -2.92810 +H 3.69330 1.49422 -0.94966 + +15 +-1514.99 +N 1.01965 0.06700 0.00404 +C 2.47064 0.02530 -0.01062 +C 3.03954 1.34198 0.45926 +C 3.79036 1.14954 1.55866 +C 3.82474 -0.24471 2.01644 +N 4.41189 -1.27149 1.17174 +C 2.98297 -0.99626 0.99909 +H 0.66105 -0.83406 -0.30643 +H 0.70136 0.74532 -0.68472 +H 2.83710 -0.21552 -1.01455 +H 2.87310 2.29111 -0.02660 +H 4.30753 1.93976 2.08769 +H 3.67005 -0.45639 3.06640 +H 4.96587 -0.84286 0.42937 +H 2.28493 -1.74668 1.33836 + +16 +-1651.43 +N 0.97363 -0.05653 -0.19507 +C 2.40950 -0.00058 0.00073 +C 3.06522 -1.22676 -0.55557 +C 4.05317 -0.92338 -1.40909 +C 4.19897 0.55704 -1.57377 +C 3.06183 1.13208 -0.76035 +C 2.67944 2.41623 -0.80110 +H 0.56258 0.79057 0.18746 +H 0.59729 -0.82324 0.35605 +H 2.64673 0.08017 1.06818 +H 2.78168 -2.23356 -0.28398 +H 4.66967 -1.64572 -1.92499 +H 5.16573 0.88384 -1.17967 +H 4.11427 0.83572 -2.62893 +H 3.20251 3.13743 -1.42148 +H 1.82938 2.77457 -0.22929 + +19 +-1899.42 +C 2.38615 3.00332 -0.48318 +C 2.82479 1.74057 -0.56274 +C 3.35997 0.95990 0.60186 +C 4.79996 0.55958 0.31457 +C 5.89338 1.65785 0.44358 +C 6.81393 0.56718 1.02799 +C 5.53497 -0.17225 1.47060 +H 2.00059 3.51248 -1.36140 +H 2.39966 3.55539 0.45095 +H 2.78140 1.22888 -1.52237 +H 2.74367 0.06355 0.73462 +H 3.29310 1.53767 1.53147 +H 4.88713 -0.00432 -0.62696 +H 5.65518 2.45667 1.15625 +H 6.22954 2.10691 -0.49432 +H 7.39560 0.02861 0.27103 +H 7.48190 0.88631 1.83157 +H 5.56913 -1.26228 1.39523 +H 5.19513 0.10419 2.47566 + +16 +-1657.91 +N 1.04178 0.03092 0.14447 +C 2.49425 -0.02803 -0.03083 +C 2.90902 -1.25452 -0.87543 +C 3.38390 -0.66883 -2.16972 +C 3.43372 0.66698 -2.12271 +C 3.00071 1.14986 -0.83305 +C 3.08137 2.42355 -0.43132 +H 0.80705 0.86629 0.67552 +H 0.73487 -0.76623 0.69618 +H 2.97628 -0.06917 0.95277 +H 2.08448 -1.95758 -1.03838 +H 3.72631 -1.80072 -0.38918 +H 3.66382 -1.26401 -3.02719 +H 3.76108 1.30588 -2.93032 +H 2.75479 2.71806 0.56038 +H 3.47458 3.19991 -1.07997 + +18 +-1794.58 +N 0.99032 0.02822 0.00237 +C 2.44011 0.00146 0.02203 +C 3.01535 1.11855 0.89195 +C 4.43424 0.64070 1.16950 +C 4.27676 -0.85528 1.42706 +C 3.04558 -1.23204 0.64099 +C 2.56349 -2.48331 0.59109 +H 0.65673 -0.66526 -0.66342 +H 0.67373 0.93129 -0.34344 +H 2.82472 0.10824 -1.00045 +H 2.46423 1.22034 1.83640 +H 3.00052 2.08935 0.38610 +H 5.06908 0.80915 0.29060 +H 4.88955 1.16000 2.01812 +H 5.16443 -1.40572 1.10090 +H 4.11020 -1.03820 2.49463 +H 1.65450 -2.72069 0.04991 +H 3.06337 -3.29803 1.10467 + +19 +-1809.1 +N 1.03987 0.01562 -0.12911 +C 2.48952 0.01535 0.01811 +C 2.98112 1.11407 0.95327 +C 4.41642 0.68728 1.22857 +C 4.36295 -0.83697 1.34088 +C 3.04534 -1.26974 0.67739 +N 3.23472 -2.37034 -0.26728 +H 0.75283 -0.74280 -0.74386 +H 0.73570 0.88388 -0.56656 +H 2.94319 0.15778 -0.97185 +H 2.40742 1.13111 1.88835 +H 2.92759 2.10818 0.49853 +H 5.05635 0.97035 0.38349 +H 4.82668 1.15602 2.12769 +H 5.25019 -1.28669 0.88217 +H 4.35944 -1.14194 2.39432 +H 2.36074 -1.61378 1.46404 +H 3.86366 -2.08019 -1.01470 +H 2.34361 -2.57808 -0.71371 + +17 +-1667.33 +N 0.99374 -0.01267 0.04759 +C 2.46607 -0.01842 -0.02795 +C 2.97174 -1.24000 -0.82470 +C 3.31744 -0.67246 -2.16372 +C 3.35057 0.66480 -2.14310 +C 3.02889 1.22336 -0.79352 +N 4.25286 1.77170 -0.21078 +H 0.68144 0.80633 0.56663 +H 0.67346 -0.83021 0.56339 +H 2.83915 -0.05498 1.00258 +H 2.21871 -2.03039 -0.90711 +H 3.86652 -1.66796 -0.35908 +H 3.53541 -1.27815 -3.03265 +H 3.59639 1.28779 -2.99185 +H 2.28072 2.01986 -0.86944 +H 4.95754 1.03651 -0.16878 +H 4.06920 2.04328 0.75271 + +14 +-1561.96 +N 0.99917 0.01600 0.26448 +C 2.37314 0.03391 -0.00795 +C 3.07199 1.24387 -0.02492 +C 4.46072 1.26473 -0.17364 +C 5.17024 0.06883 -0.26190 +C 4.49047 -1.14431 -0.18195 +C 3.10109 -1.15885 -0.03312 +H 0.51546 0.85360 -0.04381 +H 0.53593 -0.83075 -0.04967 +H 2.53814 2.18482 0.07663 +H 4.98869 2.21324 -0.20428 +H 6.25095 0.08231 -0.37055 +H 5.04117 -2.08049 -0.21925 +H 2.59049 -2.11312 0.06171 + +20 +-1942.37 +N 0.99313 0.02787 0.10187 +C 2.45545 0.01280 0.02552 +C 2.94504 -1.33579 -0.51898 +C 2.60468 -1.53791 -1.99638 +C 3.10902 -0.37914 -2.85233 +C 2.61341 0.96904 -2.33575 +C 2.95286 1.16497 -0.85758 +H 0.68024 0.90661 0.51093 +H 0.67503 -0.71145 0.72783 +H 2.84766 0.14884 1.04014 +H 2.52716 -2.16172 0.06980 +H 4.03478 -1.39108 -0.39677 +H 3.05089 -2.47469 -2.34921 +H 1.51985 -1.63958 -2.11900 +H 4.20604 -0.38372 -2.85843 +H 2.78474 -0.51850 -3.88973 +H 3.06576 1.77517 -2.92470 +H 1.52905 1.04178 -2.48253 +H 4.04310 1.24411 -0.75314 +H 2.54059 2.12015 -0.51014 + +16 +-1656.91 +N 0.96519 -0.00989 -0.28569 +C 2.40673 -0.00412 -0.07908 +C 2.79582 1.25693 0.64330 +C 3.41955 1.27002 1.83371 +C 3.78467 0.02040 2.58468 +C 3.42862 -1.24339 1.85237 +C 2.80433 -1.25164 0.66121 +H 0.71231 -0.83076 -0.82943 +H 0.70924 0.79322 -0.85382 +H 2.90734 -0.00961 -1.05438 +H 2.56142 2.20074 0.16035 +H 3.67027 2.21865 2.30023 +H 4.86394 0.02516 2.77598 +H 3.27576 0.02524 3.55368 +H 3.68588 -2.18299 2.33167 +H 2.57691 -2.20411 0.19207 + +16 +-1656.46 +N 0.91147 -0.06199 0.22087 +C 2.37015 -0.00548 0.07978 +C 2.80061 1.32453 -0.60536 +C 3.89351 1.19619 -1.63143 +C 4.32125 0.01120 -2.08575 +C 3.75230 -1.22490 -1.60986 +C 2.85162 -1.24824 -0.61656 +H 0.58512 0.78031 0.69081 +H 0.66278 -0.84212 0.82524 +H 2.79585 -0.01420 1.09212 +H 3.12797 2.02313 0.17326 +H 1.94447 1.80058 -1.09767 +H 4.32117 2.11255 -2.02757 +H 5.09562 -0.04843 -2.84327 +H 4.08184 -2.14498 -2.07672 +H 2.46929 -2.20414 -0.27390 + +16 +-1657.66 +N 1.00473 0.10806 -0.20503 +C 2.44646 0.00581 -0.01168 +C 2.86752 -1.29869 0.70163 +C 3.30750 -0.85894 2.07420 +C 3.54259 -1.64820 3.12597 +C 3.38870 0.57629 2.07124 +C 2.91697 1.07317 0.92295 +H 0.67797 -0.67876 -0.76088 +H 0.79250 0.95030 -0.73443 +H 2.95095 0.08510 -0.98104 +H 3.71423 -1.75025 0.16821 +H 2.06179 -2.03994 0.74237 +H 3.43156 -2.72470 3.05060 +H 3.83022 -1.24104 4.08969 +H 3.74710 1.16644 2.90242 +H 2.85612 2.12889 0.70087 + +18 +-1800.9 +N 1.08814 0.00226 0.67315 +C 2.41711 0.01815 0.05338 +C 2.54570 1.22178 -0.88896 +C 3.92959 1.27120 -1.54291 +C 4.41562 -0.06783 -2.01218 +C 3.84814 -1.22539 -1.64287 +C 2.68179 -1.30278 -0.69888 +H 0.94893 0.85754 1.20778 +H 1.02902 -0.76927 1.33556 +H 3.16226 0.12230 0.85465 +H 2.37279 2.15787 -0.34465 +H 1.77765 1.16453 -1.67113 +H 4.66100 1.67320 -0.83280 +H 3.89505 1.96194 -2.39209 +H 5.26572 -0.08024 -2.69091 +H 4.22792 -2.16416 -2.03754 +H 1.79863 -1.59888 -1.27659 +H 2.86553 -2.09732 0.03320 + +17 +-1744.57 +C 3.59609 -1.05349 -2.41402 +C 3.61329 -0.57750 -1.32333 +C 3.63416 0.00000 0.00000 +C 4.38898 1.32240 0.01365 +C 3.69674 2.55144 -0.63933 +C 4.30197 3.40272 0.49544 +C 4.33238 2.11709 1.34661 +H 3.58079 -1.47936 -3.39080 +H 4.11493 -0.69597 0.69755 +H 2.60858 0.14239 0.36091 +H 5.42662 1.19894 -0.33275 +H 2.60098 2.51840 -0.62451 +H 4.03131 2.80427 -1.64872 +H 5.29591 3.80297 0.26496 +H 3.67051 4.20987 0.87440 +H 5.19955 2.00510 2.00271 +H 3.41978 1.95986 1.93374 + +18 +-1796.26 +N 1.01226 0.03721 -0.09824 +C 2.46105 -0.01637 0.04450 +C 3.00114 1.12491 0.90426 +C 4.41595 0.66627 1.24479 +C 4.26176 -0.82306 1.38288 +C 5.12869 -1.62851 2.00673 +C 2.95976 -1.27448 0.76836 +H 0.69663 -0.72950 -0.69036 +H 0.74525 0.89944 -0.57128 +H 2.91678 0.03408 -0.95306 +H 2.41232 1.24241 1.82411 +H 2.99691 2.08453 0.37680 +H 5.09595 0.89414 0.41669 +H 4.78427 1.14464 2.15626 +H 4.94468 -2.69476 2.09537 +H 6.03897 -1.23910 2.45236 +H 3.09251 -2.10707 0.06837 +H 2.26546 -1.57945 1.56177 + +18 +-1798.47 +N 0.95644 0.06627 -0.15148 +C 2.38205 -0.02311 0.15084 +C 3.12022 1.26381 -0.27016 +C 3.49380 1.28563 -1.74945 +C 4.30069 0.05073 -2.15721 +C 3.79923 -1.22012 -1.53959 +C 2.92821 -1.24894 -0.52116 +H 0.56216 0.87649 0.32273 +H 0.48251 -0.74556 0.24073 +H 2.49395 -0.13742 1.23569 +H 2.51683 2.14998 -0.02720 +H 4.03808 1.35263 0.32921 +H 4.08055 2.18921 -1.96863 +H 2.58572 1.34739 -2.35605 +H 5.35025 0.17986 -1.87116 +H 4.27432 -0.04179 -3.24935 +H 4.16047 -2.15485 -1.96245 +H 2.59386 -2.21131 -0.14200 + +13 +-1437.45 +N 1.04096 0.05283 0.29441 +C 2.41944 0.08417 0.09441 +C 3.09621 1.29427 0.03150 +C 4.47598 1.28460 -0.15268 +C 5.13439 0.06740 -0.26130 +C 4.37910 -1.08909 -0.17791 +N 3.03790 -1.10371 -0.00200 +H 0.55643 0.59764 -0.40858 +H 0.76946 -0.92697 0.26265 +H 2.56088 2.23206 0.13656 +H 5.02888 2.21785 -0.20246 +H 6.20882 0.01972 -0.40100 +H 4.84413 -2.06771 -0.25062 + +17 +-1685.95 +N 1.17315 0.05803 0.57179 +C 2.36748 0.03669 0.08452 +C 3.05899 -1.30400 -0.06586 +C 4.06719 -1.29639 -1.20616 +C 4.95780 -0.06141 -1.12408 +C 4.11306 1.20240 -1.21269 +N 3.03546 1.18470 -0.23984 +H 0.84833 1.02193 0.65310 +H 2.31207 -2.09003 -0.22510 +H 3.56581 -1.51650 0.88297 +H 4.67827 -2.20481 -1.16624 +H 3.53831 -1.30301 -2.16695 +H 5.51742 -0.07301 -0.18027 +H 5.69170 -0.07404 -1.93740 +H 4.74054 2.08308 -1.04147 +H 3.68339 1.29677 -2.21673 +H 2.48710 2.03579 -0.22136 + +15 +-1543.11 +N 0.87723 0.04170 -0.00179 +C 2.17045 0.02217 0.02612 +C 2.86350 -1.33727 0.04847 +C 4.35457 -1.22928 0.02645 +C 4.99788 -0.05430 -0.01322 +C 4.32880 1.28226 -0.04047 +N 2.89115 1.18126 0.04500 +H 0.55040 1.00842 -0.00450 +H 2.52129 -1.91225 -0.81921 +H 2.54545 -1.86709 0.95315 +H 4.91840 -2.15741 0.04286 +H 6.08486 -0.04890 -0.02993 +H 4.69329 1.88502 0.79781 +H 4.59960 1.80175 -0.96563 +H 2.39211 2.05683 -0.01785 + +15 +-1548.18 +N 0.87359 -0.16293 0.01845 +C 2.16669 -0.07895 -0.00149 +C 2.85304 1.27726 -0.05598 +C 4.38984 1.24123 -0.03371 +C 5.02907 -0.11680 -0.01688 +C 4.29190 -1.23054 0.00804 +N 2.93094 -1.20627 0.01863 +H 0.46019 0.77525 -0.00502 +H 2.48767 1.87414 0.78895 +H 2.51173 1.78511 -0.96659 +H 4.74249 1.79724 0.84390 +H 4.76628 1.78934 -0.90634 +H 6.11298 -0.17690 -0.02114 +H 4.73575 -2.22135 0.02431 +H 2.42859 -2.08559 0.04844 + +13 +-1431.25 +N 0.99452 -0.00806 0.25122 +C 2.37099 -0.02561 -0.00409 +C 3.09747 1.16314 -0.04787 +C 4.48609 1.13152 -0.17278 +C 5.11513 -0.10170 -0.20699 +N 4.46130 -1.27617 -0.10984 +C 3.11388 -1.20581 0.01699 +H 0.52653 0.82682 -0.08822 +H 0.51408 -0.85673 -0.03286 +H 2.59052 2.12197 0.01547 +H 5.06208 2.04842 -0.22632 +H 6.19479 -0.17698 -0.30260 +H 2.62458 -2.16757 0.13911 + +19 +-1805.58 +N 0.98629 -0.01006 0.12311 +C 2.45053 -0.00272 0.01574 +C 2.93517 -1.35431 -0.52010 +C 2.60792 -1.51625 -2.00493 +C 3.12174 -0.32989 -2.82131 +N 2.62407 0.94915 -2.31779 +C 2.96437 1.13658 -0.90359 +H 0.64848 0.92319 0.34562 +H 0.69398 -0.63151 0.87256 +H 2.85905 0.15452 1.02125 +H 2.49966 -2.18206 0.05199 +H 4.02276 -1.42195 -0.38587 +H 3.05945 -2.44213 -2.37972 +H 1.52391 -1.61625 -2.14028 +H 4.21889 -0.32631 -2.82398 +H 2.80240 -0.44812 -3.86276 +H 3.01527 1.71034 -2.86831 +H 4.05463 1.21903 -0.80064 +H 2.54877 2.09391 -0.56633 + +19 +-1809.16 +N 0.99762 0.01280 -0.00697 +C 2.44962 0.01237 0.04589 +C 3.01172 1.12071 0.92931 +C 4.44626 0.65735 1.14020 +C 4.29925 -0.84575 1.39172 +N 5.49074 -1.58400 0.99277 +C 3.02690 -1.27568 0.64127 +H 0.67298 -0.72972 -0.62484 +H 0.66705 0.88922 -0.40984 +H 2.83918 0.13620 -0.97337 +H 2.48516 1.17504 1.89019 +H 2.96053 2.10428 0.45204 +H 5.03506 0.85799 0.23562 +H 4.93041 1.17178 1.97608 +H 4.14355 -1.01014 2.46493 +H 5.65613 -1.46815 -0.00654 +H 5.33624 -2.58178 1.13750 +H 3.21544 -2.01540 -0.14603 +H 2.33330 -1.74261 1.35213 + +17 +-1652.58 +N 1.00420 0.11633 0.17281 +C 2.44782 -0.04825 0.02890 +C 2.81677 -1.44669 -0.45774 +C 2.82984 -1.33011 -1.97952 +N 3.32194 0.03092 -2.27601 +C 2.26554 1.03087 -2.37749 +C 2.98078 0.83138 -1.06756 +H 0.80715 1.06012 0.50336 +H 0.66224 -0.51710 0.89379 +H 2.93542 0.16751 0.98552 +H 2.14469 -2.23171 -0.09846 +H 3.82843 -1.69304 -0.10617 +H 3.50357 -2.07567 -2.41432 +H 1.83241 -1.50670 -2.39961 +H 2.50899 1.91429 -2.95556 +H 1.24097 0.69590 -2.48636 +H 3.73651 1.53808 -0.75252 + +19 +-1900.44 +C 0.95899 1.72984 1.28493 +C 2.44465 1.57094 1.24505 +C 3.13809 1.34651 0.11893 +C 4.61502 1.19016 0.09269 +C 5.47624 2.27576 0.78705 +C 6.45207 1.14336 1.17504 +C 5.25754 0.17031 1.06694 +H 0.70052 2.71265 1.69076 +H 0.52000 0.96389 1.93147 +H 0.50542 1.64003 0.29274 +H 2.95233 1.64840 2.20336 +H 2.62253 1.27032 -0.83540 +H 4.94920 1.01803 -0.94163 +H 5.02150 2.76916 1.65351 +H 5.89129 3.04279 0.12704 +H 7.23660 0.96298 0.43115 +H 6.90953 1.22723 2.16384 +H 5.49135 -0.80873 0.63908 +H 4.73578 0.02019 2.01887 + +19 +-1897.95 +C 1.03402 0.03378 -0.03437 +C 2.52142 -0.05599 -0.07290 +C 3.21211 -0.71608 -1.22960 +C 3.31275 0.78363 -1.05538 +C 4.59939 1.49078 -0.63745 +C 5.97557 0.98783 -1.00384 +C 5.45060 2.23826 -1.63789 +H 0.72519 0.87533 0.59264 +H 0.61364 -0.88192 0.39175 +H 0.60372 0.17473 -1.03066 +H 2.93968 -0.21026 0.91595 +H 2.61424 -1.08708 -2.05447 +H 4.08201 -1.32483 -1.01141 +H 2.71211 1.37032 -1.75302 +H 4.52596 1.97147 0.33968 +H 6.05930 0.10575 -1.62755 +H 6.76061 1.08114 -0.26205 +H 5.87836 3.18537 -1.33035 +H 5.16966 2.19581 -2.68394 + +13 +-1434.77 +N 0.99387 0.01621 0.24078 +C 2.37239 0.03194 -0.00856 +C 3.07496 1.23404 -0.00877 +C 4.45550 1.19995 -0.13514 +N 5.17472 0.06192 -0.22172 +C 4.47879 -1.09171 -0.15092 +C 3.09942 -1.15565 -0.02533 +H 0.51101 0.85543 -0.06504 +H 0.52801 -0.82823 -0.07665 +H 2.56534 2.18539 0.08622 +H 5.03629 2.11753 -0.15781 +H 5.07806 -1.99662 -0.18629 +H 2.60914 -2.11824 0.05664 + +19 +-1807.38 +N 0.99436 0.03531 0.15794 +C 2.45456 0.01195 0.01881 +C 2.92515 -1.33069 -0.55310 +C 2.61001 -1.47067 -2.04212 +N 3.16848 -0.36249 -2.82408 +C 2.61828 0.91337 -2.35428 +C 2.93386 1.15902 -0.87788 +H 0.70295 0.91421 0.58494 +H 0.69695 -0.70386 0.79515 +H 2.88162 0.14136 1.02010 +H 2.47797 -2.16523 0.00086 +H 4.01068 -1.41328 -0.40843 +H 3.03731 -2.40840 -2.41393 +H 1.52798 -1.53736 -2.20742 +H 4.18183 -0.35139 -2.71258 +H 3.05220 1.72129 -2.95407 +H 1.53679 0.94316 -2.53209 +H 4.01959 1.26905 -0.75910 +H 2.49229 2.11083 -0.55856 + +17 +-1667.02 +N 0.99435 0.01681 0.00824 +C 2.44756 -0.00424 -0.01158 +C 3.02598 -1.26845 0.64098 +C 3.30159 -0.88815 2.10256 +N 4.48201 -1.54446 2.64018 +C 3.47884 0.58983 2.01606 +C 2.99131 1.07484 0.86638 +H 0.63559 -0.74625 -0.56218 +H 0.66525 0.87680 -0.42679 +H 2.81297 0.09625 -1.03872 +H 3.95699 -1.53807 0.12117 +H 2.36695 -2.14127 0.56268 +H 2.43688 -1.11431 2.73676 +H 5.27975 -1.34846 2.03812 +H 4.34517 -2.55269 2.60419 +H 3.87866 1.19227 2.81996 +H 2.96253 2.12520 0.61357 + +17 +-1640.39 +N 0.98361 0.05134 -0.00829 +C 2.44249 0.01570 0.03518 +C 3.04580 -1.06922 0.94483 +N 3.89687 -0.25608 1.86245 +C 4.50439 0.80194 0.94095 +C 3.02693 1.22339 0.74244 +C 2.95304 0.88728 2.25353 +H 0.63115 -0.82059 -0.40173 +H 0.67833 0.79347 -0.63693 +H 2.83346 -0.06963 -0.98578 +H 3.64982 -1.78384 0.37513 +H 2.29264 -1.63010 1.51023 +H 5.04102 0.41566 0.06680 +H 5.15540 1.52700 1.44691 +H 2.81234 2.23458 0.40080 +H 3.39098 1.62458 2.93900 +H 1.98145 0.58217 2.65764 + +17 +-1632.7 +N 0.90095 0.11960 0.25306 +C 2.33618 0.04094 -0.03209 +C 3.10771 0.99141 0.91829 +N 4.01860 -0.12507 1.27377 +C 3.00741 -1.09105 0.78275 +C 2.61767 0.15418 -1.48094 +C 2.37196 -0.85219 -2.32940 +H 0.66935 0.00830 1.23919 +H 0.35316 -0.57742 -0.24698 +H 2.54823 1.36861 1.78424 +H 3.61182 1.84612 0.45365 +H 4.86831 -0.12891 0.70778 +H 3.43230 -1.92449 0.21326 +H 2.40530 -1.52010 1.59398 +H 3.01801 1.09304 -1.85357 +H 1.96114 -1.80093 -1.99886 +H 2.57548 -0.73997 -3.39027 + +15 +-1477.52 +N 0.94876 -0.03171 0.18690 +C 2.39380 -0.00894 -0.05806 +C 3.07555 1.03231 0.85505 +N 4.03230 -0.00704 1.31251 +C 3.11178 -1.05909 0.81809 +C 2.69037 0.01782 -1.46903 +C 2.93560 0.03927 -2.64446 +H 0.69959 -0.10189 1.17224 +H 0.47764 -0.80325 -0.28179 +H 2.46437 1.43053 1.67508 +H 3.54957 1.88233 0.35184 +H 4.91223 0.02037 0.79416 +H 3.61334 -1.87418 0.28468 +H 2.51473 -1.50748 1.62235 +H 3.14807 0.06339 -3.68879 + +17 +-1642.93 +N 0.92332 -0.01237 -0.33456 +C 2.36094 -0.07906 -0.01622 +C 3.27345 -0.89509 -0.90087 +N 2.69203 -1.61144 -2.05090 +C 3.34723 0.61326 -0.92680 +C 4.50193 1.29050 -0.32497 +C 5.76369 1.22624 -0.77110 +H 0.53001 0.86444 0.00722 +H 0.42232 -0.75482 0.15260 +H 2.58631 -0.09474 1.04820 +H 4.08964 -1.42345 -0.41383 +H 1.83706 -1.11380 -2.31871 +H 2.36215 -2.52687 -1.74896 +H 2.95166 1.11624 -1.80412 +H 4.29930 1.91313 0.54441 +H 6.01890 0.63067 -1.64268 +H 6.56150 1.76870 -0.27554 + +15 +-1489.33 +N 1.02501 -0.10060 -0.13654 +C 2.49698 -0.03262 -0.04270 +C 3.33017 -0.74018 -1.08611 +N 2.63867 -1.48543 -2.15696 +C 3.27217 0.76954 -1.06204 +C 4.42829 1.50007 -0.62386 +C 5.39439 2.11372 -0.26440 +H 0.60984 0.70526 0.33204 +H 0.68180 -0.92105 0.36253 +H 2.88357 -0.04900 0.97448 +H 4.25582 -1.20225 -0.75045 +H 1.70654 -1.07300 -2.26587 +H 2.45481 -2.43801 -1.84472 +H 2.70260 1.24767 -1.85313 +H 6.25472 2.65947 0.04824 + +17 +-1631.25 +N 0.93232 -0.10310 0.34068 +C 2.32047 0.15319 -0.05611 +C 2.97514 1.16808 0.90361 +N 4.17376 0.28745 0.95143 +C 3.28734 -0.86641 0.61348 +C 3.95817 -1.81687 -0.30760 +C 5.00186 -2.54747 0.10582 +H 0.53875 -0.94604 -0.07507 +H 0.29325 0.65527 0.10800 +H 2.47826 0.35405 -1.12141 +H 2.49810 1.28892 1.88437 +H 3.16014 2.16151 0.48376 +H 4.85433 0.49066 0.21994 +H 2.88871 -1.36603 1.50794 +H 3.57344 -1.93273 -1.31601 +H 5.39469 -2.45442 1.11477 +H 5.48692 -3.25374 -0.55969 + +15 +-1477.53 +N 0.97442 0.08142 0.06448 +C 2.43489 0.01795 -0.07147 +C 3.10640 0.99996 0.91134 +N 4.07462 -0.07560 1.26027 +C 3.04143 -1.07589 0.85366 +C 3.65815 -2.20041 0.18446 +C 4.16823 -3.13903 -0.36533 +H 0.49496 -0.70310 -0.37662 +H 0.56383 0.92310 -0.33730 +H 2.81500 0.05670 -1.09842 +H 2.50162 1.32022 1.76907 +H 3.55865 1.88643 0.45654 +H 4.89526 -0.08953 0.65482 +H 2.40479 -1.37505 1.69748 +H 4.62063 -3.97558 -0.84608 + +19 +-1899.34 +C 0.79209 0.33117 0.19910 +C 2.27197 0.09877 0.15202 +C 2.80181 -1.13407 0.17402 +C 3.20808 1.25578 0.03517 +C 2.63666 2.69777 0.12027 +C 3.92395 3.08058 0.88114 +C 4.00383 1.60587 1.32487 +H 0.46953 0.93471 -0.65527 +H 0.51485 0.84854 1.12299 +H 0.23033 -0.60867 0.16748 +H 2.17620 -2.01953 0.24248 +H 3.87487 -1.29694 0.12320 +H 3.86459 1.14172 -0.84113 +H 1.73462 2.82818 0.72857 +H 2.49129 3.20596 -0.83715 +H 4.74786 3.39240 0.22913 +H 3.80401 3.81385 1.68224 +H 5.01303 1.19007 1.38944 +H 3.47522 1.40301 2.26449 + +17 +-1652.23 +N 1.07610 0.20272 0.23888 +C 2.46652 -0.08960 -0.09055 +C 2.71017 -1.53750 -0.60414 +N 2.93651 -1.48144 -2.06187 +C 3.24855 -0.08523 -2.38356 +C 2.15411 0.92980 -2.50254 +C 2.92278 0.79296 -1.21118 +H 1.00071 1.15998 0.57244 +H 0.76304 -0.40593 0.98988 +H 3.08453 0.08457 0.79852 +H 1.89223 -2.22207 -0.35416 +H 3.61853 -1.92714 -0.12472 +H 3.68494 -2.11966 -2.32209 +H 4.16641 0.09868 -2.93291 +H 2.33982 1.80725 -3.11075 +H 1.12961 0.57865 -2.53842 +H 3.62542 1.56193 -0.92309 + +17 +-1660.25 +N 0.98138 0.01819 -0.01584 +C 2.43483 -0.00045 0.01945 +C 3.04821 1.09577 0.90305 +N 4.42144 0.63352 1.18514 +C 4.26690 -0.81838 1.39984 +C 3.03664 -1.22809 0.63912 +C 2.55530 -2.48028 0.60738 +H 0.65832 -0.67279 -0.69038 +H 0.66254 0.92220 -0.35785 +H 2.82508 0.10447 -1.00163 +H 2.50319 1.21263 1.84863 +H 3.05688 2.06794 0.39984 +H 4.98399 0.76089 0.34408 +H 5.15838 -1.34583 1.04779 +H 4.13710 -1.01082 2.46998 +H 1.64137 -2.72496 0.07775 +H 3.06063 -3.28894 1.12623 + +17 +-1663.65 +N 0.97980 -0.05227 0.31948 +C 2.42125 0.02703 0.09804 +C 2.79480 1.31073 -0.70234 +N 4.15890 1.26320 -1.25915 +C 4.26488 0.14652 -2.20706 +C 3.72018 -1.14513 -1.66827 +C 2.89282 -1.21119 -0.61100 +H 0.65677 0.80706 0.75981 +H 0.78121 -0.80253 0.97797 +H 2.92172 0.06663 1.07364 +H 2.08188 1.48406 -1.52005 +H 2.71732 2.18178 -0.04025 +H 4.81277 1.08452 -0.49777 +H 5.32273 0.01224 -2.45858 +H 3.74672 0.39786 -3.14005 +H 4.01478 -2.05699 -2.17923 +H 2.54680 -2.17713 -0.25721 + +15 +-1518.86 +N 1.03285 -0.05884 0.01867 +C 2.30382 -0.06101 0.09741 +N 3.22232 -1.07067 0.23868 +C 4.51099 -0.39268 0.06749 +C 4.33474 0.65746 -1.10200 +C 3.26324 1.16314 -0.05587 +C 4.43031 0.90178 0.97478 +H 0.68745 -1.01363 0.15171 +H 3.06251 -1.87833 -0.35339 +H 5.39268 -1.02887 0.10850 +H 3.94489 0.26882 -2.04735 +H 5.18245 1.32062 -1.30516 +H 2.84396 2.16031 -0.15721 +H 5.28578 1.58500 0.94059 +H 4.13219 0.74739 2.01585 + +15 +-1538.11 +N 1.21156 0.14601 0.51845 +C 2.31849 -0.10619 -0.06707 +N 2.75819 -1.27873 -0.58539 +C 4.13598 -1.27962 -1.03227 +C 4.54492 0.16433 -0.88394 +C 3.86261 1.28155 -1.63442 +C 3.38093 0.90472 -0.25750 +H 1.17694 1.13128 0.79396 +H 2.26565 -2.13319 -0.36838 +H 4.74411 -1.92391 -0.39026 +H 4.21334 -1.61393 -2.07060 +H 5.54071 0.31067 -0.49407 +H 4.39319 2.22004 -1.74263 +H 3.23278 1.03002 -2.48081 +H 3.59577 1.56390 0.57338 + +15 +-1544.93 +N 0.92125 -0.02372 0.06644 +C 2.21390 0.01755 0.06756 +N 2.88283 1.19619 0.26918 +C 4.25951 1.31638 -0.18793 +C 5.06644 0.04583 0.11576 +C 4.29070 -1.22269 -0.11118 +C 2.95065 -1.25075 -0.15203 +H 0.55301 0.90890 0.25401 +H 2.33271 2.03965 0.17504 +H 4.73097 2.18154 0.28993 +H 4.25480 1.50374 -1.26879 +H 5.40248 0.05960 1.15907 +H 5.96495 0.04220 -0.51081 +H 4.84882 -2.14696 -0.22265 +H 2.37343 -2.15459 -0.29918 + +18 +-1770.53 +N 0.67939 1.16076 0.43175 +C 1.71996 0.79037 -0.51511 +C 3.01613 1.33658 -0.01635 +C 4.09486 1.73068 -0.99111 +C 3.37296 2.79572 -0.20539 +C 4.06594 3.47842 0.88934 +C 5.19064 4.19933 0.78110 +H -0.21735 0.81900 0.09181 +H 0.60347 2.17628 0.46020 +H 1.47126 1.17594 -1.51013 +H 1.78285 -0.30004 -0.58263 +H 3.33291 0.83783 0.89437 +H 3.88993 1.66829 -2.05360 +H 5.12028 1.49048 -0.73115 +H 2.66978 3.42035 -0.74715 +H 3.60806 3.39270 1.87407 +H 5.69043 4.32202 -0.17333 +H 5.63303 4.67272 1.65121 + +16 +-1616.92 +N 2.86590 -0.98671 -0.65107 +C 2.35835 0.08747 0.18806 +C 3.34806 1.20525 0.17139 +C 3.44260 2.13560 -1.01045 +C 2.87073 2.63474 0.29172 +C 3.64490 3.55014 1.07833 +C 4.29101 4.31796 1.73778 +H 2.21752 -1.77139 -0.61836 +H 3.74516 -1.32958 -0.26800 +H 2.21778 -0.27081 1.21315 +H 1.38256 0.41022 -0.19085 +H 4.27323 0.93514 0.66935 +H 2.76232 1.97919 -1.84019 +H 4.43053 2.46456 -1.31214 +H 1.79806 2.80556 0.30954 +H 4.86515 4.99999 2.32082 + +19 +-1787.65 +N 1.40289 0.18137 1.11851 +C 1.94251 0.47495 -0.20016 +C 3.12816 1.36490 -0.01875 +C 3.44158 2.44906 -1.02165 +C 2.93979 2.81988 0.35247 +C 3.84157 3.43463 1.37042 +N 3.63636 4.87402 1.33534 +H 0.55913 -0.37906 1.01436 +H 1.10477 1.05451 1.55278 +H 1.17289 0.94600 -0.82124 +H 2.24874 -0.45535 -0.68929 +H 3.96546 0.82877 0.41670 +H 2.76787 2.59725 -1.85827 +H 4.48341 2.62843 -1.26149 +H 1.91968 3.17959 0.44361 +H 4.89394 3.20287 1.17327 +H 3.59150 3.05212 2.36476 +H 3.91348 5.22630 0.42064 +H 4.25916 5.31325 2.01102 + +11 +-1262.45 +N 1.01431 0.05834 -0.17282 +C 2.16948 0.03280 -0.08636 +C 3.60125 0.00816 -0.00026 +C 4.39244 -0.73092 -1.04979 +C 4.39621 0.77694 -1.03322 +C 5.57506 1.47277 -0.60551 +N 6.52803 2.02500 -0.24451 +H 3.99117 -0.02781 1.01280 +H 3.86028 -1.22588 -1.85599 +H 5.28387 -1.26118 -0.73005 +H 3.84609 1.26996 -1.82938 + +17 +-1750.91 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.07990 0.01188 0.00235 +C 5.74502 1.05493 0.93932 +C 6.82211 -0.00780 1.23886 +C 5.76627 -1.07191 0.87456 +H 0.60597 1.02086 0.01177 +H 0.60603 -0.52058 0.87826 +H 0.60592 -0.50028 -0.88993 +H 5.49840 0.04722 -1.01332 +H 5.15145 1.33397 1.81861 +H 6.10755 1.96551 0.45456 +H 7.67502 0.02161 0.55119 +H 7.19155 -0.03538 2.26678 +H 6.14710 -1.94389 0.33560 +H 5.17900 -1.41606 1.73473 + +19 +-1781.62 +N 2.25042 -0.42620 -1.44213 +C 2.37466 0.02083 -0.05786 +C 3.19839 1.29879 0.01748 +C 2.52607 2.59508 -0.52288 +C 3.20328 3.34851 0.64286 +C 3.20747 2.00388 1.40312 +N 4.50297 1.82021 2.05018 +H 1.69873 -1.28303 -1.47092 +H 3.17028 -0.67133 -1.80656 +H 2.85278 -0.76788 0.53318 +H 1.37247 0.17903 0.35540 +H 4.20163 1.15548 -0.41377 +H 1.43087 2.59870 -0.46746 +H 2.83148 2.90513 -1.52570 +H 4.18533 3.75715 0.37360 +H 2.60480 4.14467 1.09443 +H 2.33333 1.83243 2.03823 +H 5.31033 2.03595 1.46712 +H 4.65634 0.87964 2.40982 + +20 +-1935.49 +N 2.19293 -0.25936 -1.55751 +C 2.40381 0.06472 -0.15125 +C 3.10355 1.41388 0.00849 +C 2.30039 2.60546 -0.51168 +C 2.98562 3.80414 0.13129 +C 3.54741 3.29951 1.45981 +C 3.32637 1.78901 1.47350 +H 1.78438 -1.18986 -1.63231 +H 3.09057 -0.30115 -2.03819 +H 3.00895 -0.72244 0.31231 +H 1.43391 0.07334 0.35841 +H 4.07720 1.38612 -0.50156 +H 1.25714 2.54871 -0.17834 +H 2.30510 2.67367 -1.60375 +H 3.80682 4.15409 -0.50612 +H 2.29526 4.64238 0.26772 +H 4.61528 3.53797 1.53187 +H 3.04917 3.77318 2.31258 +H 4.17565 1.25589 1.91196 +H 2.43998 1.55446 2.07510 + +16 +-1675.41 +N 1.00000 0.00000 0.00000 +C 2.15101 0.00000 0.00000 +C 3.59501 0.00000 0.00000 +C 4.17781 1.12560 0.85121 +C 5.59434 0.64932 1.12572 +C 5.43028 -0.83936 1.39387 +C 4.18908 -1.27487 0.60962 +H 3.96730 0.10391 -1.02751 +H 3.62862 1.24250 1.79473 +H 4.16089 2.09036 0.33309 +H 6.22231 0.80485 0.24120 +H 6.05520 1.17384 1.96653 +H 6.32042 -1.40457 1.09955 +H 5.26827 -1.01411 2.46403 +H 4.45366 -1.99116 -0.17704 +H 3.48834 -1.78618 1.28188 + +14 +-1537.67 +N 1.00000 0.00000 0.00000 +C 2.15101 0.00000 0.00000 +C 3.55701 0.00000 0.00000 +C 4.32216 -1.09771 -0.07171 +C 5.77561 -0.75922 -0.05334 +C 5.77280 0.74542 -0.31939 +C 4.38425 1.24316 0.08089 +H 3.95075 -2.11374 -0.12110 +H 6.20936 -0.99616 0.92301 +H 6.32935 -1.29536 -0.82941 +H 5.93709 0.93141 -1.39029 +H 6.57044 1.26318 0.22325 +H 4.03773 2.02502 -0.60203 +H 4.38446 1.63738 1.10251 + +12 +-1400.79 +N 1.00000 0.00000 0.00000 +C 2.15101 0.00000 0.00000 +C 3.55701 0.00000 0.00000 +C 4.35025 1.08481 -0.00496 +C 5.73131 0.66261 -0.00175 +C 5.78739 -0.67718 0.00531 +C 4.39558 -1.24501 0.00699 +H 4.03495 2.11799 -0.01008 +H 6.57431 1.33702 -0.00441 +H 6.69034 -1.27121 0.00922 +H 4.22195 -1.85435 -0.88573 +H 4.22044 -1.84524 0.90570 + +12 +-1398.58 +N 1.00000 0.00000 0.00000 +C 2.15101 0.00000 0.00000 +C 3.55701 0.00000 0.00000 +C 4.34707 -1.08797 0.00495 +C 5.78724 -0.66615 0.00637 +C 5.67356 0.83118 0.00136 +C 4.38035 1.18832 -0.00228 +H 4.01305 -2.11540 0.00855 +H 6.30588 -1.02693 -0.88656 +H 6.30219 -1.02095 0.90390 +H 6.51501 1.50832 0.00122 +H 3.99714 2.19812 -0.00593 + +12 +-1391.8 +N 1.00000 0.00000 0.00000 +C 2.15101 0.00000 0.00000 +C 3.59501 0.00000 0.00000 +C 4.16389 1.16557 -0.77261 +C 4.92738 0.71966 -1.78376 +C 4.92628 -0.72239 -1.78176 +C 4.16350 -1.16593 -0.77110 +H 3.99124 0.00044 1.02131 +H 3.98358 2.20407 -0.53548 +H 5.46070 1.32587 -2.50063 +H 5.45966 -1.33119 -2.49866 +H 3.98282 -2.20510 -0.53271 + +14 +-1533.39 +N 1.00000 0.00000 0.00000 +C 2.15101 0.00000 0.00000 +C 3.59501 0.00000 0.00000 +C 4.14518 -1.22123 -0.75609 +C 4.49579 -0.66830 -2.10232 +C 4.49598 0.66752 -2.10253 +C 4.14542 1.22112 -0.75670 +H 3.95167 0.00014 1.03668 +H 3.42189 -2.03967 -0.83606 +H 5.05397 -1.60427 -0.27828 +H 4.73843 -1.28536 -2.95848 +H 4.73863 1.28421 -2.95890 +H 5.05397 1.60405 -0.27880 +H 3.42198 2.03933 -0.83673 + +14 +-1532.72 +N 1.00000 0.00000 0.00000 +C 2.15101 0.00000 0.00000 +C 3.59501 0.00000 0.00000 +C 4.17705 -1.26482 0.65010 +C 4.50094 -0.89201 2.09962 +C 4.63687 0.59285 2.03320 +C 4.13782 1.08148 0.89095 +H 3.98380 0.10901 -1.01798 +H 5.11044 -1.53769 0.13824 +H 3.51549 -2.13668 0.59367 +H 5.42473 -1.37297 2.43378 +H 3.68824 -1.16902 2.77926 +H 5.04960 1.19299 2.83303 +H 4.10162 2.13341 0.63993 + +18 +-1796.24 +N 2.40459 -0.42613 1.46861 +C 2.54258 0.01039 0.08807 +C 3.04368 1.41156 0.01247 +C 4.18613 1.82668 -0.55117 +C 4.37163 3.30113 -0.42050 +C 2.98478 3.77838 0.00341 +C 2.27911 2.55995 0.59773 +H 2.09894 -1.39854 1.47805 +H 1.66163 0.10731 1.91499 +H 1.57609 -0.06412 -0.42234 +H 3.23092 -0.66841 -0.42825 +H 4.91725 1.17744 -1.01469 +H 5.12595 3.52359 0.34092 +H 4.67448 3.75972 -1.36613 +H 2.43106 4.13345 -0.87598 +H 3.03394 4.61276 0.71071 +H 1.22325 2.54412 0.31068 +H 2.35248 2.55658 1.69021 + +19 +-1900.09 +C 2.06172 -0.41914 1.55828 +C 2.54407 0.13035 0.43612 +C 3.26461 1.44757 0.38544 +C 4.67529 1.29854 -0.19126 +C 5.38427 2.62124 -0.26008 +C 6.38302 3.01091 0.79837 +C 6.85438 2.66046 -0.58587 +H 1.54337 -1.37261 1.53090 +H 2.16873 0.06609 2.52317 +H 2.40408 -0.39179 -0.50837 +H 3.31879 1.90315 1.38197 +H 2.68181 2.13563 -0.23952 +H 4.61726 0.88323 -1.20488 +H 5.25047 0.58460 0.41263 +H 4.76922 3.40004 -0.69801 +H 6.60254 2.31147 1.59760 +H 6.42613 4.05153 1.09993 +H 7.20976 3.46422 -1.22073 +H 7.38152 1.72324 -0.72224 + +16 +-1657.9 +N 2.55934 -0.60749 -1.32059 +C 2.30892 0.06047 -0.05347 +C 2.87301 1.43406 -0.03708 +C 2.21000 2.59406 0.12915 +C 3.14706 3.68896 0.12253 +C 4.38863 3.21184 -0.03996 +C 4.34600 1.71562 -0.16440 +H 2.09748 -1.51428 -1.31364 +H 3.55403 -0.79935 -1.41154 +H 2.74158 -0.52645 0.76461 +H 1.22668 0.09507 0.11650 +H 1.14513 2.71168 0.25550 +H 2.86881 4.72626 0.23318 +H 5.28958 3.80418 -0.08510 +H 4.73812 1.39773 -1.13481 +H 4.91414 1.24094 0.64118 + +16 +-1658.13 +N 1.92273 -0.34077 1.39373 +C 2.43101 0.02218 0.07601 +C 3.00343 1.39953 0.06524 +C 4.29214 1.76059 -0.08140 +C 4.41244 3.25484 -0.06426 +C 2.98309 3.67912 0.09410 +C 2.19319 2.59766 0.16442 +H 1.46758 -1.24890 1.33491 +H 1.20255 0.32480 1.66686 +H 1.62413 -0.04933 -0.66227 +H 3.19472 -0.70713 -0.21573 +H 5.12592 1.08307 -0.18830 +H 4.83364 3.62820 -1.00204 +H 5.02250 3.59400 0.77775 +H 2.65101 4.70488 0.14444 +H 1.12058 2.60083 0.27921 + +16 +-1655.55 +N 2.92394 -1.17595 -0.54347 +C 2.38381 0.01743 0.11886 +C 3.35506 1.21394 0.07581 +C 2.82127 2.41356 0.82353 +C 2.72668 3.46535 -0.00551 +C 3.16588 3.07839 -1.32221 +C 3.53444 1.78962 -1.30852 +H 2.25950 -1.94215 -0.44307 +H 3.77756 -1.47045 -0.07114 +H 2.16100 -0.23763 1.16202 +H 1.43093 0.27748 -0.35835 +H 4.32948 0.92975 0.49210 +H 2.56873 2.41904 1.87296 +H 2.38280 4.45524 0.25241 +H 3.18566 3.73873 -2.17579 +H 3.90280 1.22653 -2.15329 + +18 +-1794.67 +N 3.00619 -1.04296 -0.61844 +C 2.48885 0.06673 0.17631 +C 3.30026 1.34199 -0.04717 +C 3.27047 1.85933 -1.49388 +C 3.36373 3.34038 -1.30861 +C 3.10598 3.69923 -0.04653 +C 2.79918 2.51478 0.81044 +H 2.47346 -1.88643 -0.40832 +H 3.96910 -1.24001 -0.34726 +H 2.51673 -0.20932 1.23651 +H 1.43881 0.23215 -0.08991 +H 4.34824 1.14551 0.22716 +H 2.34345 1.60427 -2.01821 +H 4.12072 1.47467 -2.06552 +H 3.57789 4.02896 -2.11443 +H 3.08258 4.71964 0.31054 +H 3.33695 2.55858 1.76250 +H 1.72404 2.46432 1.01274 + +18 +-1794.78 +N 2.44423 -0.43066 -1.58853 +C 2.44369 0.01992 -0.19578 +C 3.29344 1.28390 0.00435 +C 3.33568 1.71532 1.48003 +C 3.38380 3.24364 1.47360 +C 2.80223 3.58396 0.14318 +C 2.74679 2.51532 -0.66028 +H 1.93248 -1.30888 -1.65892 +H 3.39922 -0.62681 -1.88476 +H 2.83491 -0.78693 0.43463 +H 1.40682 0.20119 0.11078 +H 4.31369 1.10842 -0.36103 +H 4.19598 1.28573 2.00471 +H 2.43523 1.38155 2.01348 +H 4.41025 3.61666 1.54769 +H 2.79340 3.65941 2.29533 +H 2.49610 4.58094 -0.14087 +H 2.39353 2.52814 -1.68282 + +19 +-1803.14 +N 2.14525 -0.31510 -1.45111 +C 2.33837 0.10058 -0.06091 +C 3.07888 1.44502 0.05232 +C 2.29889 2.62352 -0.51666 +C 2.86404 3.83476 0.21365 +C 3.65682 3.26833 1.38309 +N 3.29032 1.85498 1.44835 +H 1.66055 -1.21070 -1.46391 +H 3.05184 -0.47506 -1.88710 +H 2.90514 -0.67776 0.46272 +H 1.35775 0.16733 0.42475 +H 4.05456 1.36917 -0.44819 +H 1.22723 2.53459 -0.30084 +H 2.41669 2.71511 -1.60083 +H 3.51513 4.42112 -0.44484 +H 2.05282 4.48823 0.55388 +H 4.73168 3.37226 1.19585 +H 3.42404 3.78120 2.32053 +H 4.03564 1.30949 1.87764 + +15 +-1539.58 +N 1.00000 0.00000 0.00000 +C 2.15101 0.00000 0.00000 +C 3.59501 0.00000 0.00000 +C 4.15941 1.14698 0.82824 +C 5.56803 0.68269 1.13396 +C 5.43111 -0.82171 1.28735 +N 4.17306 -1.19868 0.64225 +H 3.98040 0.06848 -1.02502 +H 3.60087 1.28691 1.76326 +H 4.15081 2.09903 0.28708 +H 6.22678 0.91378 0.28875 +H 5.97689 1.16019 2.02884 +H 6.28513 -1.34549 0.84380 +H 5.37900 -1.09808 2.34442 +H 4.30662 -1.94265 -0.04038 + +11 +-1292.91 +N 0.94045 -0.05693 -0.00839 +C 2.09780 0.00122 -0.00402 +C 3.51940 0.03709 0.00135 +C 4.34835 1.13957 0.00410 +C 5.68415 0.66586 0.00932 +C 5.63138 -0.71040 0.00962 +N 4.31123 -1.08312 0.00475 +H 4.03023 2.17511 0.00253 +H 6.58648 1.26478 0.01251 +H 6.41728 -1.45469 0.01286 +H 3.97211 -2.03725 0.00380 + +15 +-1551.59 +N 2.12798 -0.44390 -1.29815 +C 2.53540 -0.03214 0.03363 +C 2.94384 1.39569 0.00956 +C 2.19138 2.54606 -0.13822 +C 3.07251 3.65103 -0.07750 +C 4.34085 3.15160 0.10531 +N 4.25495 1.78507 0.15534 +H 1.97846 -1.44937 -1.31153 +H 2.87787 -0.24440 -1.95641 +H 3.35914 -0.66669 0.37941 +H 1.70145 -0.16909 0.73031 +H 1.11856 2.57648 -0.28121 +H 2.80831 4.69722 -0.16112 +H 5.29688 3.65026 0.20135 +H 5.03990 1.15900 0.27933 + +19 +-1802.11 +N 2.01183 -0.28280 -1.43882 +C 2.35801 0.08075 -0.06790 +C 3.09993 1.41373 -0.01630 +C 2.28926 2.60940 -0.49609 +C 3.02855 3.76596 0.14501 +N 3.37952 3.27617 1.47896 +C 3.50140 1.81590 1.40298 +H 1.55040 -1.19181 -1.44136 +H 2.86082 -0.39140 -1.99203 +H 2.98269 -0.70893 0.36468 +H 1.43859 0.13166 0.52615 +H 4.01267 1.34625 -0.62629 +H 1.25653 2.56161 -0.12895 +H 2.26648 2.68985 -1.58711 +H 3.93938 3.99781 -0.41956 +H 2.41481 4.66938 0.19949 +H 4.24835 3.70087 1.79810 +H 4.52582 1.49507 1.62089 +H 2.84386 1.37015 2.15711 + +15 +-1602.64 +C 2.04069 -0.75310 -1.21725 +C 2.27145 0.02339 -0.14792 +C 1.53929 -0.22321 1.05341 +C 0.92626 -0.42913 2.06427 +C 3.27479 1.09751 -0.08317 +C 3.33616 2.14025 -1.17364 +C 2.83260 2.51557 0.18752 +H 2.59499 -0.61209 -2.13872 +H 1.29813 -1.54454 -1.19805 +H 0.38267 -0.61141 2.96213 +H 4.22133 0.78761 0.35157 +H 2.61466 2.10794 -1.98220 +H 4.31414 2.50116 -1.47110 +H 3.46772 3.12927 0.81595 +H 1.77406 2.72599 0.29365 + +15 +-1540.62 +N 1.00000 0.00000 0.00000 +C 2.15101 0.00000 0.00000 +C 3.59501 0.00000 0.00000 +C 4.19494 1.12391 0.82913 +C 5.57780 0.58806 1.14197 +N 5.34246 -0.82433 1.43241 +C 4.19508 -1.25935 0.62220 +H 3.96485 0.09326 -1.03004 +H 3.62870 1.28987 1.75576 +H 4.23118 2.07148 0.28208 +H 6.23707 0.69078 0.27164 +H 6.03790 1.10154 1.99057 +H 6.17181 -1.38562 1.24038 +H 4.51925 -1.95532 -0.16086 +H 3.48957 -1.79384 1.26842 + +13 +-1401.89 +N 1.00000 0.00000 0.00000 +C 2.15101 0.00000 0.00000 +C 3.55701 0.00000 0.00000 +C 4.33361 -1.08431 -0.05878 +C 5.76640 -0.69564 -0.05764 +N 5.78442 0.77678 -0.14135 +C 4.38825 1.22948 0.04491 +H 3.98949 -2.10836 -0.09514 +H 6.25561 -1.02513 0.86417 +H 6.29392 -1.13291 -0.91119 +H 6.08088 1.03734 -1.08201 +H 4.11384 1.93616 -0.74571 +H 4.29361 1.73231 1.01355 + +17 +-1661.05 +N 2.40735 -0.43242 1.49070 +C 2.48999 0.02827 0.11399 +C 3.03340 1.40910 0.02908 +C 4.17444 1.80392 -0.54400 +C 4.34878 3.27014 -0.40448 +N 3.06787 3.77127 0.12702 +C 2.32101 2.58617 0.59819 +H 2.10576 -1.40501 1.49854 +H 1.68680 0.08967 1.98444 +H 1.49813 -0.01006 -0.35003 +H 3.12963 -0.66282 -0.44706 +H 4.89692 1.15450 -1.01577 +H 5.16303 3.49899 0.29037 +H 4.56838 3.73772 -1.36942 +H 2.54803 4.17349 -0.65169 +H 1.28369 2.63634 0.25116 +H 2.32601 2.55923 1.69260 + +19 +-1786.48 +N 2.19395 -0.43212 -1.40395 +C 2.37849 0.04440 -0.03776 +C 3.22485 1.30879 -0.02796 +C 2.57091 2.60940 -0.57230 +C 3.15992 3.37463 0.62880 +N 4.47001 3.91609 0.26609 +C 3.34426 2.02252 1.34589 +H 1.63136 -1.28195 -1.39178 +H 3.09534 -0.69631 -1.79967 +H 2.86630 -0.73801 0.55404 +H 1.39603 0.23060 0.40975 +H 4.21512 1.12565 -0.47099 +H 1.47360 2.59016 -0.56325 +H 2.89399 2.91948 -1.57136 +H 2.49407 4.09172 1.11486 +H 5.07352 3.28451 -0.25809 +H 5.01676 4.23725 1.06313 +H 4.28579 1.86303 1.88124 +H 2.52192 1.79584 2.03637 + +11 +-1293.74 +N 0.90630 0.08073 -0.00928 +C 2.06738 0.04343 -0.00484 +C 3.49626 -0.00255 0.00063 +C 4.33326 1.09428 0.00409 +N 5.62780 0.63941 0.00894 +C 5.62723 -0.73210 0.00862 +C 4.31646 -1.15863 0.00350 +H 4.12157 2.15588 0.00352 +H 6.45490 1.22423 0.01225 +H 6.55743 -1.28548 0.01206 +H 3.98883 -2.19099 0.00201 + +15 +-1551.13 +N 2.12731 -0.43223 -1.33080 +C 2.49154 -0.06440 0.03080 +C 2.98724 1.34136 0.02053 +C 2.22974 2.49328 -0.09616 +N 3.06834 3.57482 -0.06405 +C 4.35985 3.14297 0.07957 +C 4.34289 1.76756 0.13330 +H 1.94543 -1.43171 -1.36649 +H 2.92678 -0.25817 -1.93754 +H 3.26717 -0.74161 0.40465 +H 1.61996 -0.15718 0.68722 +H 1.16178 2.62424 -0.21221 +H 2.77785 4.54039 -0.13840 +H 5.17774 3.84921 0.12742 +H 5.21336 1.13319 0.24095 + +10 +-1157.45 +N 0.94188 0.15178 0.00557 +C 2.10263 0.10350 0.00192 +C 3.53329 -0.00567 -0.00246 +N 4.29596 1.09628 -0.00786 +N 5.55216 0.61645 -0.01068 +C 5.61101 -0.74761 -0.00727 +C 4.30715 -1.18539 -0.00186 +H 6.32201 1.27924 -0.01494 +H 6.55630 -1.27230 -0.00896 +H 3.96214 -2.21008 0.00197 + +12 +-1264.02 +N 1.00000 0.00000 0.00000 +C 2.15101 0.00000 0.00000 +C 3.59501 0.00000 0.00000 +C 4.15633 -1.19935 -0.75227 +C 4.51116 -0.54615 -2.04841 +N 4.50033 0.74548 -2.04225 +N 4.17512 1.10726 -0.77588 +H 3.97103 0.02219 1.02798 +H 3.44810 -2.01538 -0.91995 +H 5.07750 -1.58792 -0.30657 +H 4.78436 -1.14869 -2.92624 +H 3.61786 1.96412 -0.74165 + +13 +-1411.09 +N 1.00000 0.00000 0.00000 +C 2.15101 0.00000 0.00000 +C 3.55701 0.00000 0.00000 +C 4.33565 -1.08751 -0.01849 +N 5.67176 -0.76430 -0.01117 +C 5.83155 0.67455 -0.22991 +C 4.41076 1.23828 -0.00232 +H 4.03219 -2.12715 -0.04534 +H 6.27726 -1.38660 -0.54303 +H 6.16467 0.86448 -1.25641 +H 6.55796 1.10441 0.46652 +H 4.13568 1.93686 -0.79838 +H 4.34539 1.75402 0.96173 + +19 +-1786.22 +N 1.41799 0.10205 -1.43682 +C 1.97465 0.20883 -0.09126 +C 3.15632 1.16252 0.00770 +C 4.05551 0.89246 1.19761 +N 3.35045 1.22334 2.42763 +C 3.81587 1.74775 -1.23660 +C 2.93087 2.61437 -0.39193 +H 0.61422 -0.52272 -1.40654 +H 2.10395 -0.35435 -2.03552 +H 2.27512 -0.79313 0.23345 +H 1.18568 0.54866 0.58799 +H 4.97508 1.48518 1.14071 +H 4.35149 -0.16232 1.21238 +H 3.10028 2.21147 2.40693 +H 3.98662 1.11180 3.21543 +H 3.45267 1.48801 -2.22458 +H 4.88188 1.94773 -1.21932 +H 3.39746 3.39743 0.19266 +H 1.96080 2.88875 -0.79305 + +17 +-1761.54 +C 1.42154 -0.46517 0.03221 +C 2.73954 -0.23569 0.06245 +C 3.30468 1.09095 0.01906 +C 4.62570 1.32971 0.04180 +C 5.24781 2.65700 0.00956 +C 6.43024 2.87797 -0.89724 +C 5.10723 3.50419 -1.22808 +H 1.03848 -1.48008 0.06654 +H 0.69586 0.33969 -0.02759 +H 3.42259 -1.08027 0.12166 +H 2.61643 1.93176 -0.03735 +H 5.31240 0.48734 0.10577 +H 5.25910 3.17075 0.96651 +H 6.77316 2.06423 -1.52628 +H 7.22420 3.52616 -0.54404 +H 5.00360 4.57525 -1.09689 +H 4.55921 3.10963 -2.07651 + +12 +-1281.77 +N 1.00000 0.00000 0.00000 +C 2.15101 0.00000 0.00000 +C 3.59501 0.00000 0.00000 +C 4.16848 -1.20029 -0.78336 +N 4.62855 -0.67354 -2.10812 +C 4.57535 0.61324 -1.95517 +N 4.15775 1.11266 -0.76162 +H 3.97989 0.00866 1.02484 +H 3.44185 -2.00648 -0.93305 +H 5.04172 -1.61566 -0.26607 +H 4.82323 1.34933 -2.73620 +H 3.62955 1.97907 -0.78178 + +10 +-1169.19 +N 0.95137 -0.02678 -0.00641 +C 2.11359 -0.03117 -0.00228 +C 3.54437 0.01063 0.00270 +C 4.34681 1.13037 0.00292 +N 5.62746 0.64513 0.00862 +C 5.55205 -0.72011 0.01156 +N 4.30505 -1.13523 0.00811 +H 4.12743 2.18821 -0.00036 +H 6.47975 1.19061 0.01036 +H 6.43139 -1.35160 0.01618 + +10 +-1120.81 +N 1.00000 0.00000 0.00000 +C 2.15101 0.00000 0.00000 +C 3.59501 0.00000 0.00000 +C 4.15128 1.11226 -0.80816 +N 4.87060 0.71251 -1.80620 +N 4.87060 -0.71601 -1.80479 +C 4.15118 -1.11347 -0.80586 +H 4.02097 0.00097 1.00515 +H 3.97807 2.16603 -0.55116 +H 3.97809 -2.16668 -0.54709 + +12 +-1262.96 +N 1.00000 0.00000 0.00000 +C 2.15101 0.00000 0.00000 +C 3.59501 0.00000 0.00000 +C 4.19653 -1.24502 0.63775 +N 4.54407 -0.76858 1.97313 +N 4.69043 0.57565 2.01730 +C 4.12290 1.02784 0.94637 +H 4.00150 0.18156 -0.99916 +H 5.11087 -1.53414 0.10713 +H 3.52273 -2.10632 0.67226 +H 5.31372 -1.27578 2.41376 +H 4.04040 2.10025 0.71659 + +10 +-1159.08 +N 0.90891 0.02104 -0.00705 +C 2.06908 0.02124 -0.00358 +C 3.49255 0.02232 0.00068 +C 4.32197 1.12032 0.00395 +N 5.59508 0.62541 0.00740 +N 5.64410 -0.71871 0.00658 +C 4.35825 -1.08421 0.00247 +H 4.12861 2.18389 0.00414 +H 6.47160 1.13903 0.01040 +H 4.11289 -2.13924 0.00097 + +17 +-1637.77 +N 1.24301 0.38045 -1.02270 +C 2.18924 0.20179 0.07976 +C 3.24914 1.26346 0.06853 +N 3.24589 2.32165 -0.94653 +C 2.89893 2.69118 0.42388 +C 3.87248 3.49658 1.15791 +C 3.96801 3.58277 2.49149 +H 0.52258 -0.33754 -0.95321 +H 1.73635 0.18707 -1.89554 +H 2.65706 -0.78472 -0.01014 +H 1.65321 0.22613 1.03437 +H 4.21899 0.88657 0.37203 +H 2.38221 2.23177 -1.49261 +H 1.85734 2.95000 0.58709 +H 4.57073 4.07826 0.55757 +H 3.29713 3.03243 3.14262 +H 4.72179 4.21209 2.95360 + +15 +-1481.87 +N 2.31934 -0.45041 -0.90654 +C 2.47012 -0.02677 0.48628 +C 3.46923 1.08594 0.60311 +N 4.04343 1.70668 -0.59578 +C 3.09055 2.49080 0.18895 +C 3.59050 3.59086 0.95721 +C 4.00865 4.51532 1.60022 +H 1.63853 -1.20867 -0.94578 +H 3.20387 -0.86389 -1.20772 +H 2.79926 -0.88181 1.08667 +H 1.50123 0.29862 0.87950 +H 4.13666 0.96377 1.44804 +H 3.56225 1.31414 -1.41206 +H 2.12197 2.63973 -0.27866 +H 4.38899 5.33457 2.16377 + +10 +-1123.59 +N 1.03626 0.07823 -0.21236 +C 2.18858 0.04903 -0.08664 +C 3.62037 0.02392 0.02249 +N 4.43858 -0.70579 -0.95616 +C 4.42378 0.76089 -1.02380 +C 5.55678 1.52387 -0.57999 +N 6.45188 2.16113 -0.20851 +H 4.00569 -0.00589 1.03665 +H 3.85356 -1.10809 -1.69246 +H 3.90235 1.17454 -1.88125 + +13 +-1395.68 +N 1.00000 0.00000 0.00000 +C 2.15101 0.00000 0.00000 +C 3.59501 0.00000 0.00000 +N 4.17815 -1.22780 0.61785 +C 4.61782 -0.84767 1.97475 +C 4.69683 0.63385 1.95550 +C 4.12525 1.11281 0.84910 +H 3.97893 0.09534 -1.02167 +H 5.01258 -1.46416 0.08344 +H 5.58819 -1.29992 2.20118 +H 3.89002 -1.18653 2.71884 +H 5.12105 1.22983 2.75186 +H 4.01953 2.16101 0.60486 + +19 +-1788.61 +N 1.92471 -0.56601 -1.28668 +C 2.21723 0.00356 0.03559 +C 3.05963 1.27095 -0.08027 +N 4.27129 1.09515 -0.90809 +C 2.35510 2.58579 -0.51025 +C 3.17942 3.33814 0.55448 +C 3.45691 1.98194 1.23682 +H 1.36619 -1.40883 -1.16048 +H 2.81178 -0.88486 -1.67890 +H 2.74560 -0.74897 0.63315 +H 1.27202 0.21710 0.54768 +H 4.88053 1.91133 -0.94680 +H 4.02888 0.89892 -1.88060 +H 1.27889 2.59996 -0.29759 +H 2.49978 2.91995 -1.54242 +H 4.07654 3.82643 0.15750 +H 2.62290 4.06216 1.15576 +H 4.47947 1.83520 1.59861 +H 2.77131 1.78149 2.06987 + +17 +-1761.47 +C 2.69191 -1.30905 0.19111 +C 2.21532 -0.11977 -0.19828 +C 2.92173 1.15729 -0.15049 +C 2.25146 2.26960 -0.50177 +C 4.32137 1.16589 0.32711 +C 5.40720 0.63593 -0.58022 +C 5.34262 2.10112 -0.27723 +H 2.07305 -2.19762 0.11642 +H 3.69097 -1.43925 0.59174 +H 1.19540 -0.09397 -0.58069 +H 1.21957 2.24591 -0.83623 +H 2.72409 3.24525 -0.45731 +H 4.42197 0.97129 1.39184 +H 5.14108 0.31627 -1.58181 +H 6.20344 0.05566 -0.12893 +H 6.09480 2.51693 0.38384 +H 5.05700 2.76333 -1.08585 + +17 +-1660.65 +N 2.24565 -0.40622 -1.47748 +C 2.40228 0.13577 -0.11951 +C 3.42677 1.29529 -0.03672 +N 3.64129 1.70855 1.37530 +C 3.14270 3.09176 1.50294 +C 2.81700 3.53628 0.12666 +C 2.97166 2.53175 -0.73659 +H 1.57207 -1.17039 -1.44682 +H 3.12852 -0.81703 -1.77706 +H 2.72183 -0.68130 0.53874 +H 1.42000 0.47085 0.23569 +H 4.38596 0.96685 -0.45659 +H 4.64740 1.73292 1.53425 +H 3.90695 3.73313 1.95291 +H 2.25099 3.11032 2.13681 +H 2.47498 4.52843 -0.12558 +H 2.77485 2.57822 -1.79736 + +12 +-1280.74 +N 1.08192 0.07029 0.10116 +C 2.24220 0.02224 0.09346 +C 3.68930 0.03755 0.07131 +N 4.28820 -1.10808 -0.09689 +C 5.73384 -0.72187 -0.09762 +C 5.78162 0.80961 -0.24379 +N 4.44476 1.17443 0.16757 +H 6.18424 -1.04128 0.84898 +H 6.26092 -1.21480 -0.92028 +H 5.94743 1.09481 -1.28801 +H 6.55091 1.26413 0.38586 +H 4.04673 2.03288 -0.19694 + +10 +-1166.69 +N 0.95463 -0.02323 0.00574 +C 2.11422 0.04664 0.00225 +C 3.54017 0.04837 -0.00203 +N 4.30754 1.12123 -0.00708 +C 5.59801 0.65495 -0.01062 +C 5.61811 -0.71917 -0.00756 +N 4.30226 -1.09282 -0.00175 +H 6.44194 1.33419 -0.01531 +H 6.42574 -1.43760 -0.00900 +H 3.94320 -2.03803 0.00180 + +12 +-1268.82 +N 1.08012 -0.09217 -0.02088 +C 2.24184 -0.06115 0.01200 +C 3.67018 0.04088 0.04271 +N 4.36064 -1.05474 0.05399 +N 5.65581 -0.64542 0.12315 +C 5.80136 0.75718 -0.26348 +C 4.42649 1.31624 0.06492 +H 6.29942 -1.27262 -0.36474 +H 6.00009 0.83394 -1.33844 +H 6.60209 1.26014 0.28497 +H 4.06051 2.02312 -0.68269 +H 4.37871 1.75041 1.06793 + +10 +-1126.99 +N 0.97477 0.17433 -0.00093 +C 2.13590 0.12726 -0.00046 +C 3.55738 -0.00502 0.00066 +N 4.28637 1.06401 -0.00711 +N 5.65353 0.63109 -0.00382 +C 5.66496 -0.66358 0.00567 +C 4.30732 -1.27276 0.01003 +H 6.57484 -1.27831 0.01025 +H 4.13664 -1.86504 -0.88933 +H 4.13652 -1.85180 0.91795 + +19 +-1786.7 +N 1.29283 2.84579 -1.58678 +C 2.64753 2.95321 -1.05442 +C 3.24052 1.56966 -0.77890 +C 4.61909 1.67559 -0.19152 +C 5.64201 0.60530 -0.47062 +C 5.80013 1.97038 -1.07759 +N 6.85501 2.85195 -0.59191 +H 0.91519 3.78002 -1.74049 +H 0.68707 2.40283 -0.89723 +H 2.63137 3.54986 -0.13513 +H 3.27250 3.49031 -1.77740 +H 3.26018 0.98453 -1.70590 +H 2.60485 1.02419 -0.07090 +H 4.60038 2.09474 0.80878 +H 5.37916 -0.20978 -1.13714 +H 6.30915 0.31191 0.33077 +H 5.61788 2.04221 -2.14812 +H 7.03296 2.71526 0.40139 +H 6.58806 3.83005 -0.70037 + +20 +-1914.95 +N 1.13857 2.00315 0.34093 +C 2.52116 1.94963 -0.11812 +C 3.38255 1.17797 0.87963 +C 4.82232 1.10334 0.38787 +C 5.67077 2.40300 0.45752 +C 6.86829 1.51433 0.84728 +C 5.84421 0.49272 1.38338 +H 0.58838 2.56420 -0.30899 +H 1.09344 2.48130 1.23959 +H 2.90226 2.96895 -0.24437 +H 2.55569 1.46514 -1.10009 +H 2.98866 0.16110 1.00054 +H 3.33945 1.65847 1.86505 +H 4.88431 0.62037 -0.59867 +H 5.36821 3.10176 1.24651 +H 5.77568 2.95168 -0.48202 +H 7.44623 1.15090 -0.01032 +H 7.55311 1.93525 1.58744 +H 6.09585 -0.55834 1.22029 +H 5.59470 0.63866 2.44109 + +16 +-1655.06 +N 3.29267 -0.85916 -2.43784 +C 3.42021 -0.46462 -1.35470 +C 3.58036 0.03442 0.01768 +C 4.33800 1.35400 0.03021 +C 3.59205 2.61484 -0.48897 +C 4.30523 3.40588 0.62634 +C 4.41085 2.07730 1.40238 +H 4.12702 -0.70716 0.61138 +H 2.59445 0.14984 0.48256 +H 5.33719 1.24974 -0.41979 +H 2.50241 2.57995 -0.37247 +H 3.83076 2.92061 -1.51091 +H 5.27451 3.81869 0.32400 +H 3.71558 4.19153 1.10487 +H 5.33562 1.93189 1.96675 +H 3.55712 1.88854 2.06397 + +19 +-1784.1 +N 1.14794 2.14871 0.34919 +C 2.49453 1.87493 -0.13753 +C 3.40691 1.44601 1.01118 +C 4.79602 1.12337 0.47636 +C 5.69522 2.30642 0.04372 +C 6.81655 1.52713 0.75011 +N 5.77208 0.87827 1.57340 +H 0.57730 2.51129 -0.41317 +H 1.18121 2.88229 1.05641 +H 2.89341 2.77108 -0.62541 +H 2.44723 1.08587 -0.89606 +H 2.98750 0.55841 1.50243 +H 3.45467 2.24103 1.76697 +H 4.78057 0.30661 -0.25929 +H 5.45528 3.26668 0.51568 +H 5.81615 2.45235 -1.03237 +H 7.36047 0.83275 0.09901 +H 7.53463 2.13139 1.31031 +H 5.94055 -0.10408 1.78455 + +15 +-1524.28 +N 3.23206 -0.90692 -2.41333 +C 3.37743 -0.49468 -1.33860 +C 3.57102 0.03296 0.01790 +C 4.34054 1.34657 -0.03355 +C 3.58046 2.59948 -0.53373 +C 4.29851 3.32395 0.61524 +N 4.41579 2.01492 1.29905 +H 4.12772 -0.70022 0.61364 +H 2.59614 0.16580 0.50245 +H 5.33230 1.23509 -0.49603 +H 2.49060 2.55696 -0.41922 +H 3.82448 2.94092 -1.54277 +H 5.26334 3.76319 0.33590 +H 3.70584 4.07037 1.15026 +H 5.29367 1.88359 1.80154 + +15 +-1608.86 +C 0.91992 0.20457 -0.01570 +C 2.25472 0.13235 -0.03413 +C 3.06924 1.29383 -0.00177 +C 3.78690 2.25791 0.02383 +C 4.67183 3.38430 0.05528 +C 4.82298 4.21701 -1.19103 +C 4.09645 4.77452 -0.00154 +H 0.31818 -0.69813 -0.04137 +H 0.39876 1.15602 0.02511 +H 2.74914 -0.83364 -0.07544 +H 5.56307 3.25401 0.66260 +H 4.23731 3.95937 -2.06658 +H 5.80775 4.60853 -1.41845 +H 4.58835 5.54807 0.57716 +H 3.02130 4.89348 -0.07337 + +19 +-1777.89 +N 0.90991 2.27769 -0.61313 +C 2.36185 2.31367 -0.72902 +C 2.99473 1.30260 0.22413 +C 4.51030 1.33352 0.08961 +C 5.26308 2.52224 0.72675 +N 6.30962 1.57117 1.16809 +C 5.30295 0.48483 1.10692 +H 0.50262 2.98243 -1.22587 +H 0.63314 2.53011 0.33495 +H 2.72092 3.32502 -0.50939 +H 2.64523 2.08480 -1.76213 +H 2.63034 0.29429 -0.00981 +H 2.69641 1.51976 1.25788 +H 4.83260 1.13535 -0.94341 +H 4.74478 3.01002 1.56091 +H 5.60782 3.29221 0.03063 +H 7.05876 1.45648 0.48443 +H 5.68186 -0.47025 0.73186 +H 4.79848 0.31010 2.06490 + +15 +-1517.99 +N 3.36123 -0.86638 -2.44369 +C 3.46000 -0.47645 -1.35498 +C 3.58861 0.02570 0.01840 +C 4.33167 1.34951 0.03484 +C 3.57883 2.59264 -0.48776 +N 4.15135 3.36367 0.63773 +C 4.33799 2.09999 1.38226 +H 4.13168 -0.70851 0.62435 +H 2.59240 0.13090 0.46375 +H 5.34465 1.26321 -0.38692 +H 2.48500 2.52685 -0.45152 +H 3.87604 2.94255 -1.48068 +H 5.02994 3.82728 0.40006 +H 5.26900 2.03753 1.95327 +H 3.50124 1.86779 2.05169 + +19 +-1787.54 +N 2.04485 2.65936 -2.59578 +C 3.33660 2.74567 -1.91224 +C 3.54266 1.55394 -0.97153 +C 4.87918 1.62254 -0.25007 +N 4.98756 2.66413 0.78557 +C 5.60599 0.32214 0.00510 +C 6.12344 1.27501 -1.03261 +H 1.93383 3.47889 -3.19157 +H 1.29783 2.71221 -1.90410 +H 3.38619 3.68802 -1.35563 +H 4.13229 2.77072 -2.66397 +H 3.47139 0.62250 -1.54944 +H 2.73724 1.51825 -0.22591 +H 5.92480 2.68975 1.18663 +H 4.36232 2.45257 1.56352 +H 5.15697 -0.60328 -0.33971 +H 6.18037 0.20818 0.91753 +H 7.03854 1.81570 -0.82182 +H 6.01864 0.99338 -2.07436 + +20 +-1914.87 +N 1.42311 2.21387 1.98633 +C 2.84032 2.16153 1.64009 +C 3.00742 1.82909 0.15835 +C 4.47360 1.70770 -0.26342 +C 5.22433 3.00171 -0.13926 +C 6.20066 3.21506 0.98909 +C 6.70479 3.03081 -0.41427 +H 1.32589 2.40489 2.98248 +H 0.99593 1.30266 1.82640 +H 3.33757 1.40649 2.25826 +H 3.29002 3.13262 1.86947 +H 2.51372 2.59657 -0.45092 +H 2.50717 0.87739 -0.06259 +H 4.50467 1.39401 -1.31403 +H 4.96119 0.91413 0.31614 +H 4.65116 3.85168 -0.49466 +H 6.37286 2.41097 1.69611 +H 6.26274 4.20596 1.42502 +H 7.10772 3.89752 -0.92783 +H 7.20736 2.10131 -0.65770 + +16 +-1655.49 +N 0.92476 0.08832 -0.13979 +C 2.08254 0.02666 -0.19522 +C 3.54589 -0.05225 -0.26563 +C 4.18901 1.22222 0.27786 +C 5.68655 1.15955 0.19353 +C 6.52787 1.92064 1.18436 +C 6.48071 0.41834 1.23703 +H 3.85809 -0.21503 -1.30389 +H 3.89545 -0.91965 0.30664 +H 3.86774 1.38743 1.31459 +H 3.84312 2.09082 -0.29677 +H 6.03977 1.12603 -0.83221 +H 6.03533 2.47094 1.97846 +H 7.43901 2.38735 0.82624 +H 7.36092 -0.12698 0.91422 +H 5.95832 -0.04042 2.06910 + +14 +-1511.72 +N 0.98734 0.40892 -1.08220 +C 2.11814 0.26838 -0.86829 +C 3.50278 0.09234 -0.60594 +C 4.33172 1.12797 -0.40038 +C 5.76606 1.02422 -0.11678 +C 6.69377 0.52944 -1.19531 +C 6.70714 1.97834 -0.80436 +H 3.87569 -0.92526 -0.57916 +H 3.92328 2.13876 -0.42655 +H 6.00532 0.75644 0.90881 +H 6.29045 0.27548 -2.16934 +H 7.53679 -0.08371 -0.89632 +H 7.55864 2.34401 -0.24100 +H 6.31129 2.69586 -1.51462 + +12 +-1348.33 +N 0.86655 0.04527 -0.10867 +C 2.02702 0.03174 -0.08153 +C 3.55987 0.01310 -0.04407 +C 4.76063 -0.00485 -0.01097 +C 6.19227 -0.03046 0.03707 +C 6.94043 -0.75043 -1.05410 +C 6.96854 0.74915 -0.99156 +H 6.62327 -0.07968 1.03368 +H 6.38079 -1.21313 -1.85947 +H 7.84101 -1.28804 -0.77954 +H 7.88885 1.22720 -0.67520 +H 6.42790 1.29826 -1.75448 + +18 +-1772.45 +N 1.19417 0.33653 0.17682 +C 2.58433 0.03787 -0.14599 +C 2.63178 -0.62211 -1.49208 +C 3.14130 -1.83999 -1.72429 +C 3.32730 1.34581 -0.09431 +C 4.06516 1.76143 1.15718 +C 4.83659 1.37209 -0.07257 +H 1.15744 0.72757 1.11586 +H 0.67940 -0.54119 0.21775 +H 2.97738 -0.64412 0.61873 +H 2.22793 -0.05229 -2.32624 +H 3.55903 -2.44588 -0.92652 +H 3.14883 -2.25434 -2.72749 +H 2.83895 2.12166 -0.67713 +H 4.09030 1.08180 2.00150 +H 4.04161 2.80984 1.43214 +H 5.33222 2.15672 -0.63332 +H 5.36974 0.42840 -0.06759 + +16 +-1613.79 +N 1.17946 0.31623 0.03923 +C 2.58434 -0.03936 -0.03249 +C 2.87035 -0.75814 -1.27754 +C 3.09936 -1.35515 -2.29512 +C 3.38202 1.22592 -0.12607 +C 3.75785 1.98570 1.12639 +C 4.82062 1.27703 0.33511 +H 1.00983 0.79722 0.91910 +H 0.62942 -0.53953 0.06308 +H 2.86979 -0.63949 0.83886 +H 3.29849 -1.87722 -3.20202 +H 3.11501 1.82304 -0.99482 +H 3.48451 1.57239 2.09036 +H 3.72888 3.06848 1.08428 +H 5.51195 1.87831 -0.24435 +H 5.26201 0.38249 0.75953 + +18 +-1771.89 +N 1.48844 -0.04057 -0.94569 +C 2.61181 -0.04981 -0.02114 +C 3.12153 1.34134 0.15492 +C 4.38042 1.73054 -0.10854 +C 4.90500 3.08742 0.06778 +C 5.72277 3.69136 -1.04428 +C 4.34140 4.20728 -0.76666 +H 1.16642 -0.99650 -1.08510 +H 1.81788 0.28105 -1.85528 +H 3.39049 -0.72207 -0.39480 +H 2.27873 -0.43504 0.94837 +H 2.40811 2.07253 0.52948 +H 5.08997 0.98946 -0.47226 +H 5.20229 3.32584 1.08412 +H 5.87398 3.12582 -1.95669 +H 6.56313 4.31887 -0.77027 +H 4.24479 5.18230 -0.30194 +H 3.56172 3.98495 -1.48692 + +17 +-1745.24 +C 0.89903 0.20590 -0.12138 +C 2.09365 0.13523 -0.21925 +C 3.55614 0.04374 -0.33908 +C 4.24758 1.19222 0.39640 +C 5.74067 1.11316 0.25951 +C 6.62665 1.69707 1.32856 +C 6.54307 0.20555 1.15460 +H -0.16134 0.26777 -0.03423 +H 3.84061 0.05563 -1.39917 +H 3.89879 -0.91617 0.06526 +H 3.95583 1.18339 1.45462 +H 3.90998 2.15357 -0.01116 +H 6.06385 1.22679 -0.77014 +H 6.16703 2.13055 2.20966 +H 7.53856 2.19402 1.01714 +H 7.39813 -0.30415 0.72465 +H 6.02650 -0.36500 1.91834 + +18 +-1771.22 +N 2.48754 -0.61585 1.21785 +C 2.23503 0.05035 -0.05511 +C 2.83788 1.43876 -0.07784 +C 2.04100 2.52163 -0.16212 +C 4.30797 1.53690 0.03601 +C 5.19382 0.81952 -0.95097 +C 5.08235 2.31270 -1.00213 +H 2.02375 -1.52112 1.21399 +H 2.04968 -0.07193 1.95930 +H 1.15184 0.08860 -0.22347 +H 2.65409 -0.55074 -0.86953 +H 0.96183 2.43720 -0.22848 +H 2.46090 3.52272 -0.15756 +H 4.66372 1.58716 1.06129 +H 4.74505 0.25328 -1.75755 +H 6.11346 0.38739 -0.57137 +H 5.92987 2.89821 -0.66565 +H 4.55364 2.74546 -1.84461 + +16 +-1619.05 +N 1.01452 -0.01944 0.02415 +C 2.47000 0.00000 0.00000 +C 2.95202 1.36117 0.00000 +C 3.34930 2.48307 0.00000 +C 4.02220 3.74835 0.04389 +C 3.88170 4.68853 -1.12206 +C 3.23344 5.01840 0.19199 +H 0.69306 -0.97878 -0.08102 +H 0.66653 0.49256 -0.78483 +H 2.82410 -0.52982 -0.89069 +H 2.84877 -0.54111 0.87299 +H 4.99486 3.72623 0.52909 +H 3.23836 4.40748 -1.94788 +H 4.76026 5.25237 -1.41743 +H 3.67016 5.80981 0.78966 +H 2.15259 4.95370 0.25813 + +19 +-1782.57 +N 2.01102 2.05038 2.51197 +C 3.31830 2.05178 1.86372 +C 3.15198 2.08118 0.34496 +C 4.48984 2.04973 -0.39773 +C 5.31141 3.28226 -0.15838 +C 6.49718 3.25212 0.77346 +N 6.67967 3.31164 -0.67309 +H 2.13331 1.98773 3.52204 +H 1.49111 1.21769 2.23648 +H 3.87736 1.16042 2.16893 +H 3.87384 2.93004 2.20717 +H 2.58945 2.97607 0.05044 +H 2.56136 1.21352 0.02554 +H 4.28401 1.97702 -1.47324 +H 5.04485 1.14412 -0.12180 +H 4.74705 4.20134 -0.27003 +H 6.77637 2.31692 1.24157 +H 6.74143 4.14596 1.33260 +H 6.93341 4.25574 -0.97165 + +15 +-1522.92 +N 1.06545 -0.03001 0.33315 +C 2.21255 -0.06055 0.16667 +C 3.66340 -0.09278 -0.05585 +C 4.28323 1.27914 0.20066 +C 5.75422 1.28034 -0.09110 +C 6.69608 2.08282 0.77008 +N 6.66136 0.62352 0.84181 +H 3.87063 -0.41044 -1.08442 +H 4.11953 -0.84132 0.60244 +H 4.09016 1.58378 1.23789 +H 3.80340 2.03335 -0.43609 +H 5.97964 1.17901 -1.14670 +H 6.30673 2.60588 1.63504 +H 7.57135 2.52656 0.31211 +H 7.46986 0.22342 0.35982 + +13 +-1378.45 +N 0.96731 0.32018 -0.93833 +C 2.10293 0.19490 -0.73711 +C 3.49026 0.02758 -0.48505 +C 4.32613 1.06958 -0.35391 +C 5.76150 0.98130 -0.09042 +C 6.69814 0.59290 -1.20641 +N 6.60080 1.97324 -0.75117 +H 3.85734 -0.98909 -0.40313 +H 3.92317 2.07929 -0.44215 +H 6.03861 0.72650 0.92754 +H 6.29669 0.39339 -2.19249 +H 7.60866 0.06180 -0.95908 +H 7.39862 2.22334 -0.16437 + +11 +-1211.76 +N 0.84303 0.01303 -0.07899 +C 2.00237 0.00541 -0.06037 +C 3.53578 -0.01209 -0.02682 +C 4.73602 -0.02431 -0.00190 +C 6.16655 -0.03126 0.02546 +C 6.91563 -0.77666 -1.04978 +N 6.87007 0.67928 -1.03909 +H 6.62707 0.01919 1.00741 +H 6.35910 -1.26062 -1.84320 +H 7.86254 -1.23724 -0.79810 +H 7.74437 1.07396 -0.68971 + +17 +-1639.34 +N 1.08094 0.34050 0.12816 +C 2.47709 -0.02515 -0.11535 +C 2.66609 -0.79192 -1.40140 +C 1.75010 -1.08336 -2.33743 +C 3.27732 1.25496 -0.07945 +C 3.76802 1.82191 1.23053 +N 4.70090 1.22221 0.28253 +H 1.01359 0.75597 1.05506 +H 0.53729 -0.52021 0.17471 +H 2.79477 -0.68425 0.70295 +H 3.68508 -1.14186 -1.56288 +H 0.71903 -0.75500 -2.25504 +H 2.02544 -1.64577 -3.22420 +H 2.99770 1.94678 -0.86709 +H 3.60061 1.25957 2.14036 +H 3.81164 2.89814 1.34588 +H 5.20859 1.94060 -0.23767 + +15 +-1480.36 +N 1.18763 0.23149 0.05163 +C 2.60287 -0.10219 -0.03106 +C 2.88466 -0.79959 -1.29219 +C 3.10858 -1.37974 -2.31982 +C 3.39842 1.17101 -0.10635 +C 3.65108 1.98270 1.14401 +N 4.73574 1.25573 0.50017 +H 1.00376 0.62927 0.96938 +H 0.65531 -0.63548 0.00652 +H 2.89492 -0.71842 0.82670 +H 3.30774 -1.89102 -3.23339 +H 3.23886 1.72715 -1.02566 +H 3.32317 1.59229 2.09905 +H 3.66941 3.06230 1.06241 +H 5.32834 1.87902 -0.05171 + +17 +-1639.2 +N 1.71819 -0.21298 -1.24446 +C 2.65292 -0.11335 -0.13456 +C 3.09674 1.30361 0.01286 +C 4.37762 1.70725 -0.04284 +C 4.83778 3.08597 0.10481 +C 5.03087 3.65007 1.48796 +N 6.17279 3.27626 0.66315 +H 1.42134 -1.18247 -1.33918 +H 2.21206 0.01305 -2.10707 +H 3.49853 -0.78964 -0.30204 +H 2.15429 -0.42971 0.78801 +H 2.31399 2.03690 0.18971 +H 5.15260 0.96322 -0.21731 +H 4.55218 3.76505 -0.69250 +H 4.83733 3.01734 2.34535 +H 4.86486 4.70868 1.64267 +H 6.61500 4.10089 0.25540 + +17 +-1639.72 +N 2.35813 -0.60909 1.15325 +C 2.24864 0.10983 -0.11276 +C 2.87959 1.48081 -0.01557 +C 2.11409 2.58558 -0.10124 +C 4.34228 1.49989 0.17729 +C 5.23828 1.26526 -1.01331 +N 5.12376 2.58797 -0.41637 +H 1.87298 -1.50035 1.06725 +H 1.85233 -0.08272 1.86510 +H 1.19023 0.17881 -0.39064 +H 2.74405 -0.46791 -0.90114 +H 1.04055 2.53510 -0.24322 +H 2.56091 3.57358 -0.03672 +H 4.68088 1.14158 1.14474 +H 4.79433 1.15410 -1.99477 +H 6.17113 0.73812 -0.86068 +H 5.92844 2.79785 0.17508 + +15 +-1603.11 +C 0.96752 0.43788 -1.05741 +C 2.13740 0.28143 -0.84314 +C 3.52184 0.09061 -0.58984 +C 4.35348 1.12637 -0.40449 +C 5.78949 1.02472 -0.12820 +C 6.71237 0.53705 -1.21421 +C 6.72685 1.98355 -0.81470 +H -0.07135 0.57774 -1.24775 +H 3.89712 -0.92738 -0.55088 +H 3.94440 2.13536 -0.44192 +H 6.03240 0.74877 0.89400 +H 6.29879 0.28560 -2.18459 +H 7.55496 -0.07942 -0.92212 +H 7.57985 2.34653 -0.25243 +H 6.32465 2.70446 -1.51771 + +15 +-1484.2 +N 1.01625 -0.02207 0.05514 +C 2.47000 0.00000 0.00000 +C 2.95202 1.36117 0.00000 +C 3.34930 2.48307 0.00000 +C 3.95021 3.78108 0.06072 +C 3.90822 4.66776 -1.15560 +N 3.09472 4.96302 0.01624 +H 0.68979 -0.97493 -0.08500 +H 0.64870 0.52841 -0.71960 +H 2.80552 -0.52104 -0.90304 +H 2.86812 -0.54890 0.85937 +H 4.82727 3.85970 0.69653 +H 3.36731 4.33312 -2.03156 +H 4.75077 5.31982 -1.34563 +H 3.50344 5.71060 0.57786 + +18 +-1773.89 +N 1.45217 0.23400 0.66475 +C 2.48304 0.48010 -0.34829 +C 2.09154 -0.21076 -1.67618 +C 3.16350 -0.12859 -2.73392 +C 3.78148 -1.19113 -3.26727 +C 2.61685 1.97227 -0.49455 +C 3.74294 2.66096 -0.26561 +H 1.76395 0.64153 1.54590 +H 1.38115 -0.76846 0.83015 +H 3.42467 0.04728 0.01332 +H 1.17488 0.23703 -2.08205 +H 1.85675 -1.26544 -1.47680 +H 3.42862 0.86631 -3.08658 +H 3.54688 -2.20478 -2.95957 +H 4.53929 -1.06278 -4.03450 +H 1.72495 2.51194 -0.80816 +H 4.65880 2.17029 0.04871 +H 3.76729 3.73925 -0.39010 + +16 +-1615.99 +N 1.02917 0.00810 0.26476 +C 2.47000 0.00000 0.00000 +C 2.75362 -0.71007 -1.34595 +C 4.22357 -0.88174 -1.64137 +C 4.83431 -2.06526 -1.79074 +C 2.95202 1.36117 0.00000 +C 3.34930 2.48307 0.00000 +H 0.86593 0.46540 1.16041 +H 0.70338 -0.95046 0.36771 +H 2.95855 -0.56128 0.80611 +H 2.30706 -0.14349 -2.17400 +H 2.26545 -1.69385 -1.34326 +H 4.80987 0.02807 -1.75860 +H 4.29780 -3.00404 -1.70055 +H 5.89546 -2.11505 -2.01549 +H 3.69752 3.48994 -0.00370 + +16 +-1617.85 +N 1.25165 -0.16827 0.34357 +C 2.31721 0.29711 -0.55288 +C 2.25391 -0.45940 -1.89826 +C 3.40915 -0.15999 -2.76570 +C 4.34386 0.08826 -3.47774 +C 2.13834 1.78236 -0.72500 +C 3.05581 2.70182 -0.39438 +H 1.34263 0.32376 1.23237 +H 1.40018 -1.15356 0.55524 +H 3.28039 0.08785 -0.06923 +H 1.32383 -0.22159 -2.43026 +H 2.23860 -1.54048 -1.70803 +H 5.16922 0.31663 -4.11206 +H 1.19400 2.11382 -1.15338 +H 4.01565 2.42443 0.02952 +H 2.86154 3.75832 -0.55092 + +14 +-1459.37 +N 1.00540 0.02374 0.09652 +C 2.47000 0.00000 0.00000 +C 2.90774 -0.76489 -1.26634 +C 4.35397 -1.06198 -1.27064 +C 5.53022 -1.30545 -1.27978 +C 2.95202 1.36117 0.00000 +C 3.34930 2.48307 0.00000 +H 0.74477 0.54331 0.93393 +H 0.66399 -0.92553 0.23293 +H 2.85387 -0.52093 0.88632 +H 2.64673 -0.19967 -2.17048 +H 2.36777 -1.71937 -1.32373 +H 6.57469 -1.51702 -1.29125 +H 3.70210 3.48832 -0.00620 + +18 +-1775.27 +N 1.93144 -0.73094 -1.13077 +C 2.68995 -0.35309 0.05107 +C 2.93176 1.12016 0.03055 +C 4.14938 1.69010 0.02514 +C 4.38318 3.17266 -0.00114 +C 5.15127 3.62071 1.20799 +C 6.35690 4.20328 1.16538 +H 1.78901 -1.73905 -1.12348 +H 2.49618 -0.53363 -1.95604 +H 3.62815 -0.91748 0.08411 +H 2.11708 -0.61017 0.94806 +H 2.04300 1.74761 0.02718 +H 5.03844 1.06272 0.02457 +H 3.43375 3.72015 -0.03321 +H 4.92313 3.42289 -0.92208 +H 4.67542 3.46378 2.17415 +H 6.86945 4.38751 0.22626 +H 6.85753 4.51008 2.07870 + +16 +-1618.72 +N 1.96684 -0.76170 -1.08016 +C 2.90685 -0.43166 -0.02100 +C 2.87341 1.04043 0.22665 +C 3.93735 1.85399 0.11497 +C 3.89859 3.33227 0.37064 +C 4.82506 3.67231 1.45908 +C 5.58077 3.95571 2.34903 +H 1.99081 -1.76686 -1.24125 +H 2.28772 -0.33132 -1.94643 +H 3.91008 -0.77426 -0.29688 +H 2.61895 -0.95549 0.89645 +H 1.91133 1.44844 0.53105 +H 4.89838 1.44371 -0.18865 +H 2.88602 3.66455 0.62629 +H 4.18833 3.85846 -0.54571 +H 6.24963 4.20444 3.14027 + +18 +-1774.48 +N 0.39019 -0.11408 0.38084 +C 1.79434 0.02511 0.01005 +C 2.36533 1.41293 0.21541 +C 1.67755 2.45210 0.72727 +C 3.80458 1.59139 -0.22627 +C 4.75205 0.70280 0.52980 +C 5.54625 -0.21409 -0.04081 +H 0.11297 -1.08337 0.24948 +H -0.17087 0.43199 -0.26815 +H 1.90471 -0.25644 -1.04333 +H 2.36735 -0.69341 0.60556 +H 0.64751 2.35066 1.05549 +H 2.12796 3.43196 0.84621 +H 4.13027 2.62969 -0.07501 +H 3.86923 1.40618 -1.30659 +H 4.77910 0.82600 1.61166 +H 5.55705 -0.37221 -1.11347 +H 6.20503 -0.82933 0.56362 + +16 +-1618. +N 0.99735 -0.28283 -0.00948 +C 2.43334 -0.02574 -0.02859 +C 2.80896 1.43983 0.01613 +C 1.92446 2.45346 0.09285 +C 4.29822 1.71992 0.02813 +C 4.92713 1.31545 -1.23912 +C 5.44982 0.97680 -2.26547 +H 0.84570 -1.28951 -0.02982 +H 0.59884 0.07428 -0.87674 +H 2.84697 -0.48749 -0.93183 +H 2.88249 -0.53064 0.83413 +H 0.85355 2.27815 0.12610 +H 2.24518 3.48927 0.14282 +H 4.75967 1.18445 0.86622 +H 4.49400 2.78567 0.19990 +H 5.91379 0.67320 -3.17617 + +18 +-1772.22 +N 2.74075 -0.84019 -1.19766 +C 2.46203 -0.23284 0.10851 +C 2.98857 1.22171 0.23635 +C 2.53544 1.82078 1.55111 +C 1.76564 2.91148 1.65937 +C 4.50127 1.27766 0.15106 +C 5.18033 1.96187 -0.77929 +H 2.49965 -1.82921 -1.16674 +H 3.74304 -0.79187 -1.38242 +H 2.90332 -0.86434 0.89006 +H 1.37617 -0.24578 0.26050 +H 2.55810 1.80688 -0.58871 +H 2.86547 1.32346 2.46150 +H 1.41182 3.44861 0.78449 +H 1.47650 3.29462 2.63350 +H 5.05911 0.72281 0.90245 +H 4.67031 2.53261 -1.54967 +H 6.26560 1.96717 -0.78566 + +13 +-1442.81 +C 0.88639 0.02475 -0.05570 +C 2.08632 0.01928 -0.04837 +C 3.61847 0.00872 -0.03252 +C 4.81872 -0.00563 -0.00982 +C 6.25131 -0.02931 0.03359 +C 6.99689 -0.74948 -1.05938 +C 7.02454 0.75007 -0.99720 +H -0.17858 0.02846 -0.06024 +H 6.68347 -0.07819 1.02935 +H 6.43261 -1.21287 -1.86092 +H 7.89680 -1.28798 -0.78535 +H 7.94425 1.22935 -0.68186 +H 6.47935 1.29909 -1.75656 + +19 +-1897.56 +C 0.81397 0.01115 -0.55938 +C 2.23942 0.00208 -0.05065 +C 3.23979 -0.76261 -0.90181 +C 3.25299 0.73635 -0.91328 +C 2.42867 0.01172 1.48995 +C 1.53751 0.77224 2.44167 +C 1.53069 -0.72848 2.45114 +H 0.77103 0.00236 -1.65455 +H 0.28742 0.90880 -0.22112 +H 0.27062 -0.87061 -0.20618 +H 2.88482 -1.27564 -1.78876 +H 4.05388 -1.27445 -0.40151 +H 4.07609 1.24115 -0.42050 +H 2.90729 1.24231 -1.80771 +H 3.48259 0.00866 1.78146 +H 0.66507 1.28237 2.05401 +H 2.00986 1.28476 3.27260 +H 1.99819 -1.23489 3.28846 +H 0.65358 -1.23556 2.06955 + +16 +-1615.75 +N 2.71528 -0.74896 -1.25569 +C 2.40666 -0.00978 -0.02389 +C 2.97739 1.43282 0.00000 +C 2.49648 2.16113 1.23679 +C 1.75774 3.27972 1.21993 +C 4.42139 1.43282 0.00000 +C 5.61155 1.43282 0.00000 +H 2.40544 -1.71437 -1.15173 +H 3.72860 -0.78805 -1.37477 +H 2.79081 -0.58363 0.82894 +H 1.31568 0.02695 0.07782 +H 2.61603 1.95797 -0.89429 +H 2.77855 1.73692 2.19816 +H 1.45256 3.74930 0.28941 +H 1.44856 3.75494 2.14596 +H 6.67717 1.44141 -0.00018 + +14 +-1455.13 +N 1.00004 -0.15194 -0.23555 +C 2.44521 -0.02670 0.01055 +C 2.97739 1.43282 0.00000 +C 2.42498 2.20718 1.13423 +C 1.97601 2.83937 2.05178 +C 4.42139 1.43282 0.00000 +C 5.61155 1.43282 0.00000 +H 0.74761 -1.13907 -0.25564 +H 0.77266 0.22477 -1.15456 +H 2.96413 -0.61240 -0.75903 +H 2.67067 -0.50192 0.97389 +H 2.63597 1.90810 -0.92968 +H 1.57367 3.39588 2.86661 +H 6.67734 1.43900 0.00616 + +16 +-1619.53 +N 1.01842 -0.01847 0.10396 +C 2.47000 0.00000 0.00000 +C 2.95202 1.36117 0.00000 +C 3.34930 2.48307 0.00000 +C 3.83132 3.84424 0.00000 +C 2.68579 4.79943 -0.16918 +C 2.34020 5.73795 0.72324 +H 0.68818 -0.97314 -0.01429 +H 0.62764 0.52154 -0.66622 +H 2.77358 -0.51156 -0.91958 +H 2.89569 -0.55862 0.83965 +H 4.53778 3.99777 -0.82358 +H 4.37826 4.05212 0.92694 +H 2.11084 4.71377 -1.08937 +H 2.87810 5.86336 1.65767 +H 1.49750 6.39660 0.53712 + +14 +-1461.62 +N 1.01563 -0.01590 0.04525 +C 2.47000 0.00000 0.00000 +C 2.95202 1.36117 0.00000 +C 3.34930 2.48307 0.00000 +C 3.83132 3.84424 0.00000 +C 2.76704 4.85492 -0.09690 +C 1.90848 5.69098 -0.17223 +H 0.68867 -0.97136 -0.07579 +H 0.65684 0.51566 -0.74637 +H 2.81034 -0.52470 -0.89904 +H 2.86071 -0.54647 0.86429 +H 4.52901 3.98510 -0.83420 +H 4.41040 4.02731 0.91306 +H 1.14489 6.43250 -0.23573 + +18 +-1780.45 +N 0.78364 0.03916 -0.23212 +C 2.22550 -0.09691 -0.03454 +C 2.91698 1.27098 -0.05430 +C 4.40123 1.14041 0.15501 +C 5.31729 1.50980 -0.75256 +C 6.73629 1.38398 -0.52530 +C 7.65367 1.75894 -1.42416 +H 0.36128 -0.88816 -0.26264 +H 0.60283 0.46259 -1.14180 +H 2.63614 -0.74084 -0.82075 +H 2.40339 -0.59528 0.92537 +H 2.51068 1.90582 0.74245 +H 2.70568 1.77895 -1.00334 +H 4.71491 0.73186 1.11388 +H 4.99735 1.92572 -1.70611 +H 7.06625 0.96639 0.42383 +H 7.38237 2.18319 -2.38556 +H 8.71200 1.64830 -1.20920 + +16 +-1622.31 +N 0.95224 -0.18057 -0.01498 +C 2.41214 -0.14176 0.03732 +C 2.93068 1.29570 -0.08327 +C 4.43215 1.34594 -0.02251 +C 5.20542 1.79948 -1.01896 +C 6.62108 1.82781 -0.90193 +C 7.81622 1.85350 -0.80703 +H 0.64095 -1.14995 0.03858 +H 0.63289 0.16961 -0.91759 +H 2.81698 -0.76061 -0.77187 +H 2.74204 -0.58243 0.98501 +H 2.53120 1.90591 0.73625 +H 2.56838 1.74308 -1.01758 +H 4.89073 0.99850 0.90189 +H 4.76876 2.15935 -1.94582 +H 8.87819 1.87671 -0.72085 + +18 +-1778.48 +N 0.84613 0.27371 0.21890 +C 2.27754 -0.03719 0.18955 +C 3.11767 1.23428 0.01016 +C 4.60628 0.94349 -0.02010 +C 5.25394 0.85886 -1.19526 +C 5.35718 0.78862 1.21860 +C 4.87024 0.86031 2.46440 +H 0.31803 -0.59690 0.27620 +H 0.57511 0.71307 -0.66045 +H 2.47102 -0.73504 -0.63374 +H 2.54056 -0.54917 1.12108 +H 2.88682 1.96620 0.79410 +H 2.82140 1.72252 -0.92904 +H 4.73085 0.97947 -2.13858 +H 6.32074 0.66495 -1.25653 +H 6.42569 0.60021 1.11482 +H 3.82468 1.04598 2.68347 +H 5.53107 0.73276 3.31642 + +16 +-1621.15 +N 0.95287 0.19688 -0.05684 +C 2.38672 -0.08715 0.01996 +C 3.21380 1.19625 -0.13198 +C 4.70170 0.93808 -0.04478 +C 5.44801 1.42404 0.95953 +C 5.34386 0.18416 -1.07507 +C 5.87561 -0.45375 -1.93975 +H 0.43642 -0.67971 0.01052 +H 0.73236 0.58399 -0.97404 +H 2.64422 -0.80800 -0.76420 +H 2.60079 -0.55951 0.98532 +H 2.90787 1.91481 0.64024 +H 2.99259 1.67230 -1.09651 +H 5.00865 2.01348 1.75812 +H 6.51878 1.24805 1.01073 +H 6.35059 -1.02134 -2.70728 + +16 +-1625.21 +N 0.95509 -0.00332 -0.01874 +C 2.41719 0.00446 0.01063 +C 2.97739 1.43282 0.00000 +C 4.42139 1.43282 0.00000 +C 5.61155 1.43282 0.00000 +C 7.01755 1.43282 0.00000 +C 7.71893 2.57108 -0.01145 +H 0.62764 -0.96812 -0.02524 +H 0.62817 0.41160 -0.89020 +H 2.79516 -0.55676 -0.85178 +H 2.75548 -0.52101 0.91107 +H 2.60409 1.97966 0.87434 +H 2.60863 1.96538 -0.88518 +H 7.53266 0.47696 0.01059 +H 7.23217 3.54171 -0.02101 +H 8.80363 2.55275 -0.01036 + +14 +-1459.28 +N 0.95478 -0.00112 0.00878 +C 2.41791 0.00598 0.03479 +C 2.97739 1.43282 0.00000 +C 4.42139 1.43282 0.00000 +C 5.61155 1.43282 0.00000 +C 7.14382 1.43152 -0.00009 +C 8.34387 1.43060 0.00014 +H 0.62538 -0.96618 0.02441 +H 0.62583 0.39446 -0.87161 +H 2.79299 -0.57081 -0.81913 +H 2.75625 -0.50596 0.94332 +H 2.60426 1.99444 0.86506 +H 2.60856 1.95044 -0.89401 +H 9.40943 1.43057 0.00103 + +19 +-1903.18 +C 1.26823 0.49497 1.55464 +C 2.67455 0.55138 1.05309 +C 3.09164 1.39716 0.09859 +C 4.49828 1.45979 -0.42865 +C 5.17282 2.77719 -0.17493 +C 6.14001 3.34372 -1.18340 +C 4.80323 3.99995 -0.97627 +H 0.85773 -0.50738 1.39931 +H 0.61767 1.21205 1.04359 +H 1.24465 0.71569 2.62596 +H 3.37709 -0.14546 1.50502 +H 2.38500 2.09103 -0.35255 +H 4.46360 1.24993 -1.50508 +H 5.11252 0.66764 0.01760 +H 5.40190 2.91681 0.87644 +H 6.30079 2.80964 -2.11314 +H 7.01948 3.85657 -0.81129 +H 4.77737 4.95202 -0.45840 +H 4.06164 3.90271 -1.76073 + +20 +-1917.65 +N 0.30550 1.48065 0.11484 +C 1.68371 1.01994 0.22922 +C 2.64178 2.20985 0.21290 +C 4.09692 1.75138 0.33872 +C 5.05545 2.94302 0.32725 +C 6.48390 2.49621 0.45590 +C 7.42760 2.72521 -0.46518 +H -0.31784 0.67529 0.07888 +H 0.18083 1.97696 -0.76649 +H 1.90957 0.33961 -0.59901 +H 1.79632 0.45868 1.16285 +H 2.40091 2.89161 1.03859 +H 2.51718 2.77535 -0.71939 +H 4.33925 1.07192 -0.48793 +H 4.22180 1.18273 1.26870 +H 4.82543 3.61382 1.16395 +H 4.91348 3.52258 -0.59381 +H 6.75331 1.96483 1.36662 +H 7.21084 3.25740 -1.38621 +H 8.44688 2.38289 -0.31253 + +18 +-1762.34 +N 0.94028 -0.05323 0.03293 +C 2.39721 -0.08968 0.06847 +C 2.96347 1.32319 -0.05890 +C 4.49282 1.31131 -0.01858 +C 5.06331 2.72414 -0.13819 +C 6.53274 2.70481 -0.10681 +C 7.73400 2.69245 -0.08093 +H 0.57733 -1.00428 0.08644 +H 0.62695 0.32061 -0.86208 +H 2.76512 -0.72203 -0.74697 +H 2.72003 -0.54098 1.01277 +H 2.58130 1.95080 0.75621 +H 2.62701 1.77619 -1.00011 +H 4.87716 0.68522 -0.83418 +H 4.83313 0.85216 0.91856 +H 4.68807 3.34778 0.68149 +H 4.72406 3.18458 -1.07338 +H 8.79884 2.68266 -0.05717 + +21 +-1933.09 +N 0.81003 1.17550 1.46018 +C 2.07967 0.90357 0.79570 +C 2.92489 2.17379 0.72897 +C 4.25792 1.91536 0.02327 +C 5.10751 3.18682 -0.04359 +C 6.43825 2.92767 -0.74835 +N 7.23406 4.14796 -0.78977 +H 0.28314 0.30767 1.55233 +H 0.98311 1.50635 2.40903 +H 1.87973 0.52904 -0.21402 +H 2.61486 0.11942 1.34285 +H 3.11591 2.54722 1.74256 +H 2.37498 2.95791 0.19412 +H 4.07094 1.54520 -0.99236 +H 4.81075 1.13216 0.55651 +H 5.29162 3.55654 0.97339 +H 4.55091 3.96922 -0.57523 +H 6.26301 2.57294 -1.76940 +H 7.00073 2.15266 -0.21711 +H 6.72896 4.87066 -1.30119 +H 8.09168 3.97524 -1.31249 + +11 +-1264.86 +N 2.52783 -0.68660 2.56312 +C 2.97622 -0.41100 1.52798 +C 3.54228 -0.06874 0.21382 +C 4.09196 1.33090 0.21941 +C 5.38175 1.63646 0.00000 +C 5.85108 2.96181 0.00000 +N 6.23530 4.04680 0.00000 +H 2.76397 -0.13809 -0.55396 +H 4.31813 -0.79445 -0.05121 +H 3.37290 2.13076 0.40437 +H 6.11607 0.86033 -0.18862 + +9 +-1093.99 +N 1.00000 0.00000 0.00000 +C 2.15101 0.00000 0.00000 +C 3.59501 0.00000 0.00000 +C 4.07703 1.36117 0.00000 +C 4.47431 2.48307 0.00000 +C 4.99070 3.93049 0.00000 +N 5.38942 5.01869 0.00000 +H 3.97198 -0.53469 -0.87863 +H 3.97198 -0.53469 0.87863 + +13 +-1410.47 +N 3.40575 -0.51070 -2.88964 +C 3.61269 -0.53946 -1.74886 +C 3.89931 -0.54098 -0.30809 +C 4.55086 0.77134 0.14377 +C 5.94152 1.02904 -0.44875 +C 6.92703 0.05017 0.02828 +N 7.68144 -0.73952 0.41769 +H 4.53192 -1.39720 -0.05110 +H 2.95866 -0.67139 0.23998 +H 4.61896 0.76571 1.23939 +H 3.89751 1.61110 -0.12616 +H 6.26710 2.03302 -0.15255 +H 5.90469 1.02351 -1.54348 + +13 +-1400.47 +N 1.07335 -0.30549 0.36423 +C 2.41879 -0.01350 0.30084 +C 3.05352 1.13799 0.00000 +C 2.32406 2.36928 -0.28973 +C 2.85279 3.52634 -0.71555 +C 4.45952 1.13799 0.00000 +N 5.61053 1.13799 0.00000 +H 0.85352 -1.28661 0.19908 +H 0.47127 0.31815 -0.16725 +H 3.01200 -0.89728 0.54664 +H 1.24842 2.34607 -0.12994 +H 3.91375 3.66246 -0.90096 +H 2.21430 4.38795 -0.89172 + +11 +-1243.93 +N 1.04995 -0.28102 -0.00000 +C 2.39447 -0.03692 -0.00000 +C 3.05352 1.13799 0.00000 +C 2.35052 2.35562 0.00000 +C 1.75544 3.38633 0.00000 +C 4.45952 1.13799 0.00000 +N 5.61053 1.13799 0.00000 +H 0.69760 -1.23239 0.00000 +H 0.38963 0.49040 0.00000 +H 2.96302 -0.96817 -0.00000 +H 1.22805 4.31227 -0.00000 + +13 +-1402.03 +N 0.88860 0.16442 -0.14920 +C 2.27035 0.05405 -0.17058 +C 2.83025 -1.28416 -0.35733 +C 2.16524 -2.35535 -0.81432 +C 3.05352 1.13799 0.00000 +C 4.45952 1.13799 0.00000 +N 5.61053 1.13799 0.00000 +H 0.53844 1.01403 0.28432 +H 0.43362 -0.66329 0.23020 +H 3.88557 -1.42538 -0.12501 +H 1.12416 -2.31501 -1.11547 +H 2.67478 -3.30715 -0.93038 +H 2.59182 2.10971 0.13363 + +19 +-1791.01 +N 0.96031 2.48146 -1.34097 +C 2.29148 1.87734 -1.30814 +C 3.06688 2.31320 -0.05939 +C 4.43140 1.68411 -0.00871 +C 5.57936 2.38285 -0.02335 +C 6.94139 1.77412 0.04512 +N 7.70599 2.17240 -1.12592 +H 0.49217 2.21299 -2.20583 +H 1.04954 3.49683 -1.37115 +H 2.83851 2.16511 -2.21355 +H 2.18227 0.78688 -1.32234 +H 2.51647 2.01730 0.84236 +H 3.14613 3.40761 -0.03713 +H 4.46096 0.59796 0.05739 +H 5.54829 3.46935 -0.07606 +H 6.89471 0.68097 0.10156 +H 7.44806 2.13118 0.94811 +H 7.26352 1.77654 -1.95409 +H 8.63189 1.75224 -1.07426 + +19 +-1902.82 +C 0.83052 -0.12791 0.13510 +C 2.31646 0.00102 0.24307 +C 3.07839 1.08128 -0.02602 +C 2.49465 2.41923 -0.41117 +C 4.55082 1.05979 0.11511 +C 5.35493 0.01652 -0.61906 +C 5.41131 1.44722 -1.06112 +H 0.58460 -1.03022 -0.43402 +H 0.35710 0.71380 -0.37458 +H 0.39159 -0.22477 1.13237 +H 2.82078 -0.91007 0.56271 +H 1.46656 2.54891 -0.06256 +H 2.51386 2.54193 -1.49861 +H 3.07595 3.23320 0.03604 +H 4.90337 1.35043 1.10097 +H 4.84380 -0.68877 -1.26535 +H 6.22249 -0.39652 -0.11732 +H 6.31829 2.00629 -0.86017 +H 4.94018 1.69800 -2.00500 + +19 +-1790.38 +N 3.23623 0.99126 2.53168 +C 2.80807 1.81156 1.39636 +C 3.33551 1.28147 0.05381 +C 4.84913 1.30476 -0.09032 +C 5.54117 0.16395 -0.26259 +C 5.54134 2.64072 -0.03806 +N 5.06371 3.51672 -1.09770 +H 2.97840 1.45840 3.39978 +H 4.25386 0.92298 2.52910 +H 3.12680 2.84789 1.55549 +H 1.71270 1.81505 1.37096 +H 2.89243 1.87398 -0.75495 +H 2.95698 0.26080 -0.09104 +H 5.04213 -0.79948 -0.29836 +H 6.62182 0.16063 -0.37205 +H 6.62705 2.52502 -0.13800 +H 5.36733 3.11416 0.93387 +H 5.26756 3.07622 -1.99472 +H 5.60484 4.37994 -1.08180 + +17 +-1636.51 +N 0.95364 -0.00305 -0.01818 +C 2.41671 0.00598 0.01701 +C 2.97739 1.43282 0.00000 +C 4.42139 1.43282 0.00000 +C 5.61155 1.43282 0.00000 +C 7.05555 1.43282 0.00000 +N 7.55654 2.79887 0.02135 +H 0.62571 -0.96846 -0.02400 +H 0.63000 0.41153 -0.89151 +H 2.79707 -0.56159 -0.84094 +H 2.75045 -0.51570 0.92182 +H 2.60388 1.98393 0.87159 +H 2.60917 1.96148 -0.88778 +H 7.43726 0.92071 -0.88959 +H 7.43957 0.89768 0.87435 +H 7.18911 3.29612 -0.78879 +H 8.56904 2.78508 -0.08239 + +19 +-1776.32 +N 1.51842 3.16097 1.77688 +C 2.40056 3.27967 0.61653 +C 3.19592 1.98982 0.41978 +C 4.06377 2.02169 -0.84340 +N 5.08109 3.07492 -0.75036 +C 6.43092 2.57477 -0.50697 +C 6.01832 3.06121 -1.87032 +H 1.03107 4.04623 1.91149 +H 2.08437 3.02310 2.61377 +H 3.07138 4.13316 0.76713 +H 1.79176 3.48494 -0.26935 +H 2.50127 1.14351 0.33625 +H 3.82518 1.79482 1.29863 +H 3.42155 2.21987 -1.71084 +H 4.49559 1.02426 -0.99532 +H 6.58279 1.51230 -0.35854 +H 7.07121 3.21566 0.08862 +H 6.37410 4.03098 -2.19479 +H 5.87065 2.33437 -2.65988 + +13 +-1341.96 +N 1.76252 -0.69848 0.12402 +C 2.34265 0.38186 -0.27228 +C 2.15212 0.56234 -1.69219 +C 1.99026 0.70740 -2.87465 +N 3.04767 1.25133 0.52975 +C 4.23543 1.92132 -0.01651 +C 2.98402 2.69179 0.24850 +H 1.93378 -0.76821 1.13214 +H 1.83544 0.81732 -3.92207 +H 4.50424 1.66756 -1.03196 +H 5.04507 1.98338 0.69746 +H 2.92240 3.29018 1.14697 +H 2.35377 2.99158 -0.57655 + +15 +-1516.14 +N 0.87479 -0.01695 -0.75758 +C 2.03413 -0.03187 -0.77539 +C 3.50159 -0.03878 -0.79230 +C 4.05041 0.63814 0.46398 +N 5.51941 0.61304 0.43653 +C 6.12941 1.89225 0.08481 +C 6.12053 1.40206 1.50880 +H 3.85847 0.48058 -1.68900 +H 3.86181 -1.07344 -0.85163 +H 3.70695 0.08845 1.35036 +H 3.64067 1.65441 0.55138 +H 5.49398 2.72902 -0.17811 +H 7.06263 1.83613 -0.46323 +H 7.04456 1.01209 1.91863 +H 5.46971 1.89192 2.22295 + +13 +-1375.43 +N 1.24695 0.38618 1.25141 +C 2.18957 0.39132 0.59090 +C 3.34101 0.39759 -0.21594 +C 4.54348 0.74748 0.25853 +N 5.70322 0.77068 -0.48965 +C 6.94443 0.40076 0.20656 +C 6.67773 1.82137 -0.16213 +H 3.23203 0.10650 -1.25417 +H 4.65580 1.04064 1.30269 +H 7.61517 -0.17829 -0.41226 +H 6.84104 0.08968 1.23667 +H 6.38440 2.52541 0.60442 +H 7.16373 2.22973 -1.03801 + +11 +-1243.84 +N 0.99638 0.11150 -0.00000 +C 2.34605 -0.05575 -0.00000 +C 3.03844 -1.20307 0.00000 +C 2.42403 -2.48031 -0.00000 +N 1.92200 -3.52681 -0.00000 +C 3.04866 1.18436 0.00000 +C 3.63600 2.23191 0.00000 +H 0.60138 1.04510 0.00000 +H 0.37139 -0.68645 0.00000 +H 4.12272 -1.19040 0.00000 +H 4.15450 3.16241 0.00000 + +19 +-1787.75 +N 0.95541 -0.08631 -0.01306 +C 2.40399 -0.05754 0.18492 +C 2.97269 1.37048 0.36354 +C 2.36731 2.06608 1.60666 +N 2.83221 3.44939 1.76755 +C 4.48754 1.28198 0.46144 +C 5.33253 1.85513 -0.40591 +H 0.66212 -1.04192 -0.21295 +H 0.71504 0.46209 -0.83920 +H 2.87819 -0.53587 -0.68103 +H 2.64538 -0.67080 1.06144 +H 2.70202 1.95887 -0.52485 +H 2.61684 1.50164 2.51339 +H 1.27501 2.09240 1.53060 +H 3.85034 3.45682 1.82151 +H 2.49194 3.81341 2.65588 +H 4.89476 0.71447 1.29646 +H 4.97306 2.43772 -1.24911 +H 6.40675 1.75936 -0.28434 + +17 +-1632.12 +N 1.00714 -0.13802 -0.16573 +C 2.46409 -0.02597 -0.05740 +C 2.97739 1.43282 0.00000 +C 2.41752 2.17057 1.24048 +N 2.79981 3.59100 1.29513 +C 4.42139 1.43282 0.00000 +C 5.61155 1.43282 0.00000 +H 0.75229 -1.12100 -0.26370 +H 0.69289 0.32177 -1.02109 +H 2.91067 -0.54059 -0.91762 +H 2.78685 -0.57249 0.83779 +H 2.62248 1.95447 -0.89942 +H 2.76511 1.68213 2.15930 +H 1.32323 2.12778 1.24348 +H 3.81765 3.66013 1.31347 +H 2.47212 3.98686 2.17582 +H 6.67746 1.43536 -0.00397 + +19 +-1787.86 +N 0.93229 2.52506 -1.11189 +C 2.16382 2.70588 -0.34506 +C 3.26679 1.79542 -0.88932 +C 4.56904 1.89434 -0.07410 +N 5.55352 0.93616 -0.58213 +C 5.18687 3.26271 -0.12884 +C 5.40199 4.04104 0.94097 +H 0.20689 3.13254 -0.73127 +H 0.59198 1.57120 -0.99926 +H 1.96812 2.47983 0.70912 +H 2.46102 3.75701 -0.41325 +H 3.45872 2.04280 -1.94237 +H 2.91266 0.75518 -0.87110 +H 4.35340 1.62375 0.96725 +H 5.68948 1.09006 -1.58053 +H 5.17702 -0.00685 -0.49867 +H 5.47371 3.63787 -1.10860 +H 5.14775 3.71518 1.94468 +H 5.85821 5.02023 0.83079 + +19 +-1902.84 +C 2.51352 -1.12445 -1.38090 +C 2.55914 -0.74020 0.07076 +C 1.89001 -1.43647 1.00527 +C 3.37821 0.48170 0.42283 +C 4.85564 0.32582 0.19211 +C 5.51820 0.93807 -1.01607 +C 5.76614 1.51679 0.34843 +H 2.14627 -0.28873 -1.98462 +H 1.84957 -1.97782 -1.55800 +H 3.51042 -1.40200 -1.73748 +H 1.29725 -2.30941 0.74893 +H 1.91862 -1.15413 2.05307 +H 3.23253 0.73507 1.48118 +H 2.98815 1.33801 -0.14319 +H 5.23003 -0.62381 0.55988 +H 4.91497 1.51510 -1.70767 +H 6.32251 0.38475 -1.48726 +H 6.73766 1.35340 0.80138 +H 5.32621 2.48031 0.58087 + +17 +-1631.36 +N 0.95559 -0.04061 0.21010 +C 2.41042 -0.12855 0.10975 +C 3.03090 1.27139 0.12340 +C 4.55932 1.23198 -0.03955 +N 5.08689 2.58870 -0.18727 +C 5.21774 0.60431 1.11692 +C 5.75780 0.09479 2.06303 +H 0.55856 -0.97965 0.18978 +H 0.57893 0.44505 -0.60288 +H 2.67592 -0.65263 -0.81500 +H 2.78084 -0.72439 0.94987 +H 2.75988 1.78349 1.05717 +H 2.59568 1.85772 -0.69764 +H 4.81229 0.67213 -0.94741 +H 4.88853 3.11230 0.66473 +H 4.58865 3.06773 -0.93408 +H 6.24144 -0.34960 2.90103 + +10 +-1150.99 +N 1.05400 -0.29545 0.00000 +C 2.39571 -0.03804 0.00000 +C 3.05352 1.13799 0.00000 +C 2.35052 2.35562 0.00000 +N 1.77502 3.35243 0.00000 +C 4.45952 1.13799 0.00000 +N 5.61053 1.13799 0.00000 +H 0.71423 -1.25372 -0.00000 +H 0.36610 0.45453 -0.00000 +H 2.96834 -0.96779 0.00000 + +10 +-1148.4 +N 0.97432 0.09512 -0.00000 +C 2.33885 -0.03856 -0.00000 +C 3.03994 -1.18350 0.00000 +C 2.43148 -2.46436 -0.00000 +N 1.92524 -3.50707 -0.00000 +C 3.05909 1.20508 -0.00000 +N 3.63946 2.20966 0.00000 +H 0.54993 1.01857 0.00000 +H 0.36780 -0.71897 0.00000 +H 4.12541 -1.16922 0.00000 + +19 +-1776.58 +N 2.29429 -0.03300 3.47534 +C 3.21328 -0.18825 2.34497 +C 3.81023 1.16330 1.90647 +N 4.69198 1.00152 0.74176 +C 5.35536 2.29504 0.41871 +C 6.65041 1.49598 0.18742 +C 6.02155 0.47076 1.14904 +H 1.91258 -0.94724 3.71685 +H 1.49838 0.53442 3.18417 +H 2.67481 -0.65105 1.50955 +H 4.01346 -0.87496 2.64321 +H 4.32202 1.63358 2.75661 +H 2.98710 1.83082 1.62372 +H 5.42712 3.01762 1.24194 +H 4.95809 2.80396 -0.46426 +H 6.77571 1.13074 -0.83857 +H 7.57705 1.96739 0.52229 +H 6.19334 -0.57743 0.88714 +H 6.30223 0.62471 2.19862 + +15 +-1513.26 +N 3.38187 -1.12875 -2.30729 +C 3.49102 -0.62844 -1.26226 +C 3.59107 -0.00452 0.07363 +N 4.43007 1.20471 0.07454 +C 3.70035 2.36348 -0.50980 +C 4.28882 3.21666 0.63011 +C 4.36651 1.88244 1.39628 +H 4.04182 -0.73546 0.75645 +H 2.57940 0.19250 0.45249 +H 2.60461 2.30399 -0.48992 +H 4.02212 2.64688 -1.51608 +H 5.26493 3.66002 0.40085 +H 3.63199 3.98050 1.05249 +H 5.25655 1.75406 2.01891 +H 3.47608 1.67268 2.00269 + +19 +-1780.74 +N 1.98759 1.41268 2.76216 +C 3.22092 1.59599 1.99148 +C 2.92950 2.15841 0.58812 +N 4.12747 2.29143 -0.25140 +C 5.07053 3.29967 0.24546 +C 6.35905 2.84152 0.87013 +C 6.37240 3.48683 -0.48352 +H 2.22547 1.02669 3.67484 +H 1.40704 0.71185 2.30329 +H 3.73822 0.63304 1.91142 +H 3.87279 2.27874 2.54637 +H 2.41427 3.12363 0.66318 +H 2.24248 1.47491 0.07281 +H 3.82567 2.54379 -1.19302 +H 4.62308 4.21102 0.64004 +H 6.55630 1.77677 0.92269 +H 6.74345 3.40734 1.71014 +H 6.76784 4.49328 -0.56198 +H 6.58300 2.85839 -1.34096 + +15 +-1518.24 +N 1.61290 0.49001 -2.32960 +C 2.58809 0.93950 -1.88859 +C 3.82886 1.53492 -1.35166 +N 4.97847 0.62579 -1.47094 +C 6.21030 1.20524 -0.93080 +C 6.58046 0.93514 0.49974 +C 7.35238 0.28295 -0.61019 +H 3.67125 1.79278 -0.29800 +H 4.03791 2.46608 -1.89171 +H 5.10083 0.36756 -2.45128 +H 6.49047 2.17505 -1.33933 +H 5.92988 0.30510 1.09575 +H 7.06608 1.72614 1.05878 +H 8.35912 0.63445 -0.80354 +H 7.21852 -0.78245 -0.75928 + +19 +-1787.53 +N 1.85918 -0.13222 -1.49861 +C 3.10082 0.06300 -0.73411 +C 2.99264 1.25652 0.25017 +N 1.75695 1.16994 1.03924 +C 4.15613 1.30439 1.19979 +C 5.30240 2.25680 0.95650 +C 4.36253 2.49778 2.10296 +H 1.99656 -0.89143 -2.16545 +H 1.67942 0.70391 -2.05552 +H 3.93824 0.22421 -1.42356 +H 3.30828 -0.86229 -0.18388 +H 2.94165 2.18491 -0.33407 +H 1.81253 0.34334 1.63236 +H 1.01838 0.92912 0.36919 +H 4.38865 0.33259 1.62416 +H 5.25026 2.94160 0.11718 +H 6.30601 1.91786 1.18875 +H 4.71917 2.31061 3.10868 +H 3.65679 3.31807 2.03030 + +19 +-1789.61 +N 0.76613 -0.08288 0.05605 +C 2.21650 -0.22338 0.26226 +C 2.94072 1.13904 0.09140 +N 2.25365 2.17404 0.89185 +C 4.43307 1.06833 0.46629 +C 5.21222 0.10458 -0.38838 +C 5.87969 -0.95338 0.08934 +H 0.33856 -1.00753 0.09440 +H 0.60175 0.26147 -0.89029 +H 2.60654 -0.95634 -0.45147 +H 2.38299 -0.61419 1.27231 +H 2.85461 1.44309 -0.96013 +H 2.37363 1.95264 1.87938 +H 1.24994 2.01929 0.73895 +H 4.53842 0.80807 1.52969 +H 4.88445 2.06053 0.34322 +H 5.23331 0.30451 -1.45784 +H 5.90005 -1.18627 1.14969 +H 6.43216 -1.60839 -0.57729 + +17 +-1633.95 +N 1.62910 -0.87119 -0.53409 +C 2.98491 -0.47702 -0.11685 +C 3.19156 1.05648 -0.24459 +N 2.02950 1.76500 0.33922 +C 4.50362 1.52292 0.41076 +C 5.69130 0.97250 -0.26549 +C 6.66253 0.52835 -0.81525 +H 1.55326 -1.88734 -0.48737 +H 1.50467 -0.62712 -1.51755 +H 3.71635 -1.01357 -0.73036 +H 3.12453 -0.79048 0.92412 +H 3.21330 1.31100 -1.31249 +H 2.00514 1.57714 1.34206 +H 1.20188 1.26276 -0.00619 +H 4.51978 1.23910 1.47032 +H 4.55954 2.61838 0.37751 +H 7.52720 0.14071 -1.30295 + +19 +-1900.22 +C 1.14054 0.26407 0.21041 +C 2.59794 0.02506 -0.19058 +C 2.64748 -0.66313 -1.53469 +C 3.16883 -1.88072 -1.73661 +C 3.35647 1.33341 -0.18499 +C 4.19429 1.72323 1.00879 +C 4.86201 1.34490 -0.28288 +H 1.08170 0.74131 1.19670 +H 0.58271 -0.67887 0.25950 +H 0.62860 0.92199 -0.50185 +H 3.03784 -0.63987 0.56523 +H 2.24013 -0.11792 -2.38379 +H 3.59419 -2.46099 -0.92349 +H 3.18392 -2.32157 -2.72863 +H 2.82978 2.12188 -0.71395 +H 4.27934 1.03163 1.83843 +H 4.20875 2.76661 1.30024 +H 5.32307 2.13194 -0.86972 +H 5.38484 0.39500 -0.33133 + +19 +-1782.15 +N 0.39225 0.99737 0.20518 +C 1.81977 0.68899 0.29085 +C 2.68493 1.88534 -0.14550 +N 4.11140 1.54787 -0.06499 +C 4.93617 2.68676 -0.45926 +C 6.41322 2.41604 -0.37975 +C 7.02303 1.30606 0.06123 +H -0.13898 0.19199 0.53496 +H 0.17433 1.75810 0.84844 +H 2.02976 -0.17576 -0.34851 +H 2.06375 0.40566 1.32140 +H 2.46835 2.74007 0.50639 +H 2.42361 2.16806 -1.17267 +H 4.30308 0.77966 -0.70723 +H 4.72087 3.54560 0.18762 +H 4.70155 2.97812 -1.49033 +H 7.04232 3.23717 -0.72087 +H 6.46536 0.45392 0.43504 +H 8.10647 1.23595 0.07263 + +17 +-1625.21 +N 2.90730 -0.80631 -1.19735 +C 2.32964 -0.10158 -0.04673 +C 2.81786 1.35720 0.05443 +N 4.28201 1.44081 -0.03852 +C 4.72762 2.82738 0.05898 +C 6.19212 2.87935 -0.03612 +C 7.39037 2.92483 -0.10930 +H 2.54483 -1.75914 -1.21104 +H 3.90951 -0.90224 -1.02509 +H 2.59861 -0.64370 0.86741 +H 1.23753 -0.11232 -0.12706 +H 2.47203 1.77539 1.00692 +H 2.36163 1.93969 -0.75600 +H 4.55071 1.08470 -0.95695 +H 4.41418 3.26036 1.01581 +H 4.28868 3.43076 -0.74412 +H 8.45358 2.95947 -0.16841 + +12 +-1269.63 +N 1.03844 -0.22910 0.01192 +C 2.19881 -0.18622 -0.01120 +C 3.67689 -0.13810 -0.01954 +N 4.18511 1.24170 0.07064 +C 5.65579 1.30122 0.01865 +C 6.33368 0.70770 1.18979 +N 6.83521 0.21952 2.11547 +H 4.03467 -0.60088 -0.94686 +H 4.04683 -0.73988 0.81809 +H 3.85903 1.66256 0.94289 +H 5.94071 2.35738 -0.04988 +H 6.01417 0.82961 -0.90376 + +12 +-1248.98 +N 1.71498 -0.69665 0.36091 +C 2.29078 0.35383 -0.12951 +C 2.04414 0.50135 -1.56060 +N 1.88802 0.67894 -2.69792 +N 3.05248 1.23639 0.61419 +C 4.23058 1.86190 -0.00294 +C 3.00912 2.66927 0.29015 +H 1.94124 -0.71859 1.36202 +H 4.45423 1.58210 -1.02312 +H 5.07216 1.93147 0.67333 +H 3.00309 3.29904 1.16981 +H 2.35835 2.96747 -0.52020 + +12 +-1228.07 +N 1.89021 1.21551 -1.97508 +C 2.70285 1.01382 -1.16647 +C 3.66862 0.75198 -0.13389 +N 4.88915 0.93907 -0.50369 +N 5.75275 0.68023 0.49953 +C 6.97517 0.15971 -0.11718 +C 6.89018 1.58634 0.32406 +H 3.32278 0.42410 0.85960 +H 6.96705 -0.05839 -1.17854 +H 7.54710 -0.52950 0.49048 +H 7.40409 1.87117 1.23300 +H 6.82289 2.36148 -0.43010 + +13 +-1338.98 +N 1.90402 -0.88794 0.27738 +C 2.38208 0.23365 -0.14133 +N 2.94479 1.20979 0.64210 +C 4.08367 1.94568 0.08003 +C 2.74763 2.60371 0.21582 +C 2.55560 3.57857 1.24645 +C 2.39138 4.39547 2.11070 +H 1.54684 -1.43267 -0.51309 +H 2.36086 0.46791 -1.22183 +H 4.41845 1.61708 -0.89344 +H 4.85210 2.13719 0.81660 +H 2.14748 2.72593 -0.67924 +H 2.24362 5.11118 2.88461 + +12 +-1245.71 +N 1.86165 -0.82199 0.38274 +C 2.39534 0.25112 -0.08835 +N 3.01873 1.22209 0.65375 +C 4.12572 1.94939 0.02264 +C 2.80275 2.61833 0.23674 +C 2.68825 3.62274 1.25271 +N 2.60624 4.46588 2.04678 +H 1.46428 -1.38380 -0.37667 +H 2.37147 0.44572 -1.17669 +H 4.40123 1.61620 -0.96822 +H 4.93993 2.13508 0.71120 +H 2.14892 2.73933 -0.61885 + +13 +-1416.3 +N 2.75635 -1.12668 0.14785 +C 2.18979 0.03309 0.06066 +N 2.94464 1.20959 0.03476 +C 2.42205 2.48451 -0.05635 +C 3.45966 3.39140 -0.05487 +C 4.66110 2.65362 0.04013 +C 4.31876 1.32163 0.09354 +H 2.04098 -1.86221 0.15259 +H 1.09229 0.12809 0.00408 +H 1.35288 2.63880 -0.11469 +H 3.36086 4.46753 -0.11568 +H 5.66891 3.04740 0.06699 +H 4.92947 0.43022 0.16878 + +17 +-1678.31 +N 2.63558 -1.02143 -0.41198 +C 2.33357 0.10502 0.12880 +N 2.96910 1.28441 -0.08881 +C 2.59106 2.55179 0.50950 +C 3.36472 3.58628 -0.30243 +C 4.62226 2.83304 -0.70391 +C 4.10166 1.42732 -0.99200 +H 1.99341 -1.74397 -0.07054 +H 1.49215 0.18130 0.84053 +H 2.89905 2.57195 1.56073 +H 1.51234 2.73060 0.45208 +H 2.79467 3.86541 -1.19696 +H 3.57498 4.49509 0.26793 +H 5.12934 3.27675 -1.56477 +H 5.32689 2.80824 0.13583 +H 3.76235 1.34502 -2.03082 +H 4.87781 0.67694 -0.80878 + +15 +-1535.79 +N 1.23469 -0.01959 0.73290 +C 2.36102 0.11109 0.12550 +N 3.02013 1.27892 -0.07825 +C 4.29200 1.39239 -0.76887 +C 4.55808 2.85866 -0.71284 +C 3.57493 3.50488 -0.07697 +C 2.51158 2.56166 0.38250 +H 0.96761 -1.00940 0.74366 +H 2.88376 -0.77050 -0.28742 +H 4.21205 1.04824 -1.80467 +H 5.07570 0.83210 -0.24964 +H 5.43594 3.32349 -1.13579 +H 3.53518 4.57029 0.09319 +H 2.41600 2.58495 1.47263 +H 1.55114 2.80141 -0.08455 + +19 +-1904.48 +C 0.91038 0.00984 -0.30784 +C 2.36082 -0.23371 0.00678 +C 2.66101 -1.57955 0.60626 +C 3.29781 0.70206 -0.24078 +C 4.73925 0.60646 0.01378 +C 5.58996 -0.22307 -0.91261 +C 5.68969 1.27343 -0.94661 +H 0.74047 1.00051 -0.74238 +H 0.30746 -0.06136 0.60336 +H 0.54790 -0.73423 -1.02438 +H 2.08598 -1.71843 1.52754 +H 3.71743 -1.70923 0.85851 +H 2.38737 -2.37403 -0.09573 +H 2.96894 1.64975 -0.66686 +H 5.01341 0.62397 1.06449 +H 5.11667 -0.71984 -1.75196 +H 6.41209 -0.77930 -0.47772 +H 6.58235 1.73214 -0.53668 +H 5.29216 1.78441 -1.81613 + +15 +-1537.44 +N 1.16866 -0.06106 -0.79309 +C 2.31962 0.10446 -0.23634 +N 2.96272 1.28713 0.00274 +C 4.27603 1.36499 0.64536 +C 4.57758 2.88062 0.69401 +C 3.36999 3.50505 0.05711 +C 2.50935 2.54982 -0.30430 +H 0.94900 -1.06074 -0.83540 +H 2.89565 -0.77375 0.10580 +H 5.03370 0.83432 0.05802 +H 4.24614 0.93976 1.65477 +H 5.48652 3.11910 0.13288 +H 4.70078 3.22428 1.72581 +H 3.22266 4.56457 -0.08555 +H 1.54669 2.66522 -0.78675 + +17 +-1657.65 +N 1.84456 0.56953 2.74852 +C 2.49835 0.75477 1.65655 +N 3.57724 0.01009 1.31307 +C 4.57518 0.63691 0.51279 +C 5.56491 1.49915 1.33114 +C 6.68732 0.91231 0.44961 +C 5.76629 -0.30224 0.20868 +H 1.06603 1.23599 2.79611 +H 2.21236 1.53262 0.92699 +H 3.90130 -0.57201 2.08003 +H 4.17342 1.12866 -0.38162 +H 5.65518 1.22840 2.39002 +H 5.42607 2.58084 1.25311 +H 6.89104 1.49821 -0.45390 +H 7.63040 0.70034 0.95922 +H 5.79526 -0.71737 -0.80247 +H 5.91959 -1.11456 0.92938 + +17 +-1665.49 +N 1.04800 0.15210 0.54761 +C 2.26907 -0.00886 -0.02216 +N 2.63505 -1.09910 -0.59785 +C 3.23926 1.20223 0.04512 +C 2.69835 2.62945 -0.24542 +C 3.68802 3.14954 0.81484 +C 3.65720 1.74143 1.44018 +H 0.93769 0.89834 1.22475 +H 0.53639 -0.68742 0.78643 +H 1.86953 -1.77493 -0.57691 +H 4.13144 1.00297 -0.57108 +H 1.64821 2.79415 0.01926 +H 2.86563 2.99869 -1.26103 +H 4.66608 3.42809 0.40539 +H 3.32282 3.96045 1.45003 +H 4.61604 1.37721 1.81848 +H 2.90183 1.62547 2.22534 + +17 +-1659.68 +N 1.04611 0.50344 0.37328 +C 2.32713 0.43280 0.44783 +N 3.12877 1.49587 0.22333 +C 4.50459 1.36874 -0.18963 +C 5.15380 2.71571 -0.12005 +C 6.25568 3.08930 -1.07936 +C 4.90854 3.74766 -1.19370 +H 0.64080 -0.41370 0.58746 +H 2.85287 -0.50369 0.70216 +H 2.62866 2.29554 -0.15128 +H 4.54771 0.96048 -1.20557 +H 5.03965 0.67860 0.47159 +H 5.23994 3.06621 0.90334 +H 6.54068 2.38510 -1.85322 +H 7.07947 3.68413 -0.69949 +H 4.81988 4.78378 -0.88648 +H 4.28349 3.48225 -2.03891 + +17 +-1665.34 +N 2.64988 -0.88429 -1.61582 +C 2.16365 -0.39847 -0.44038 +N 0.95297 -0.64699 -0.06580 +C 3.03425 0.49410 0.43249 +C 4.46578 0.04388 0.50819 +C 5.54521 0.75094 -0.27323 +C 5.47746 0.90554 1.21997 +H 3.48286 -0.43475 -1.98467 +H 1.97764 -1.14621 -2.32538 +H 0.50626 -1.26888 -0.74142 +H 2.61234 0.50716 1.44360 +H 2.96174 1.51263 0.03473 +H 4.54999 -1.02766 0.66235 +H 5.28261 1.61335 -0.87613 +H 6.35318 0.15372 -0.68151 +H 6.23233 0.40790 1.81920 +H 5.15487 1.86004 1.62139 + +13 +-1372.24 +N 0.91304 0.27674 -1.17394 +C 2.19959 0.26310 -1.16655 +N 2.95472 1.24461 -0.61693 +C 4.31859 1.35091 -0.55138 +C 5.02258 2.34740 0.00000 +C 6.42858 2.34740 0.00000 +C 7.61874 2.34740 0.00000 +H 0.56665 -0.56734 -1.64375 +H 2.77468 -0.56594 -1.61696 +H 2.41632 2.00115 -0.20664 +H 4.83573 0.51057 -1.01295 +H 4.51614 3.18897 0.46150 +H 8.68405 2.34798 0.00032 + +15 +-1507.42 +N 2.65160 2.01387 2.27975 +C 2.22391 2.03760 1.06836 +N 2.93479 1.68208 -0.03450 +C 4.37400 1.45679 0.00845 +C 5.16223 2.76890 0.03387 +C 5.00783 3.53292 -1.21927 +C 4.88482 4.16234 -2.23493 +H 1.90402 2.32351 2.91012 +H 1.19584 2.36031 0.83111 +H 2.59321 2.02650 -0.92592 +H 4.65522 0.86598 -0.87150 +H 4.63297 0.85237 0.88587 +H 6.22417 2.53901 0.17846 +H 4.85071 3.38886 0.88173 +H 4.78073 4.72852 -3.13235 + +15 +-1530.98 +N 3.77458 -0.94778 -1.51534 +C 3.08041 -0.55543 -0.41069 +N 2.27423 -1.39086 0.16277 +C 3.17373 0.80230 0.18623 +C 4.05944 1.72444 -0.21578 +C 4.13516 3.03837 0.38033 +C 5.00580 3.97223 -0.02059 +H 4.06371 -0.20920 -2.14540 +H 3.40102 -1.74498 -2.01344 +H 2.31902 -2.29301 -0.31237 +H 2.47499 0.99197 0.99556 +H 4.77132 1.50527 -1.00549 +H 3.44927 3.27001 1.19357 +H 5.71389 3.79912 -0.82471 +H 5.02677 4.94596 0.45903 + +13 +-1371.71 +N 1.17786 -0.22274 -0.50732 +C 2.49722 -0.13288 -0.18170 +N 3.13071 -1.20007 0.18519 +C 3.19725 1.17586 -0.24892 +C 4.46744 1.30408 0.15820 +C 5.13991 2.55394 0.09411 +C 5.71342 3.60717 0.04194 +H 0.64166 0.63668 -0.47217 +H 0.67268 -1.01292 -0.12705 +H 2.50553 -2.00517 0.13377 +H 2.64085 2.01645 -0.64429 +H 5.01578 0.45061 0.54740 +H 6.22626 4.53931 -0.00402 + +15 +-1523.27 +N 2.63925 -1.12657 -0.34139 +C 2.13266 0.03701 0.16837 +N 1.00250 -0.01323 0.80427 +C 2.86467 1.35166 0.00147 +C 2.15653 2.48499 0.12828 +C 4.30045 1.33318 -0.22005 +C 4.97926 2.16959 -1.01568 +H 3.29518 -1.00302 -1.10707 +H 1.95867 -1.84731 -0.54070 +H 0.68608 -0.98184 0.85878 +H 1.08755 2.46202 0.32194 +H 2.61783 3.46316 0.06110 +H 4.84378 0.55747 0.31746 +H 4.48984 2.95712 -1.58025 +H 6.05672 2.08217 -1.11573 + +17 +-1743.65 +C 1.14181 0.22922 0.08605 +C 2.63310 -0.04925 -0.04781 +C 2.93404 -0.76069 -1.30252 +C 3.17727 -1.34798 -2.32076 +C 3.42444 1.22731 -0.15218 +C 3.83555 1.96398 1.10022 +C 4.87562 1.27384 0.26391 +H 0.93279 0.78844 1.00438 +H 0.56990 -0.70467 0.11834 +H 0.76305 0.82235 -0.75470 +H 2.96740 -0.64774 0.80793 +H 3.39551 -1.86803 -3.22562 +H 3.12705 1.83750 -1.00084 +H 3.59411 1.53188 2.06475 +H 3.80747 3.04779 1.08226 +H 5.54843 1.88780 -0.32425 +H 5.33196 0.37282 0.65812 + +13 +-1365.01 +N 1.00920 -0.12709 0.26746 +C 2.34903 -0.05114 -0.00960 +N 2.97221 -1.15781 -0.27591 +C 3.11850 1.25054 0.00000 +C 2.45386 2.41673 -0.01991 +C 4.52450 1.25054 0.00000 +C 5.71466 1.25054 0.00000 +H 0.64356 0.61279 0.85576 +H 0.67476 -1.03580 0.56045 +H 2.31514 -1.93717 -0.27937 +H 1.37378 2.47624 -0.06729 +H 2.99027 3.36133 -0.02761 +H 6.77912 1.23333 -0.00476 + +13 +-1371.8 +N 1.02883 0.01628 0.00000 +C 2.37238 -0.01780 0.00000 +N 3.13667 -1.04232 0.00000 +C 3.09950 1.21763 0.00000 +C 3.69458 2.24834 0.00000 +C 4.39758 3.46597 0.00000 +C 3.77088 4.64690 -0.00000 +H 0.53978 0.90209 -0.00000 +H 0.47922 -0.82907 0.00000 +H 2.56504 -1.88727 0.00000 +H 5.48323 3.42727 -0.00000 +H 2.68789 4.72199 -0.00000 +H 4.33887 5.57122 0.00000 + +11 +-1204.42 +N 0.98479 -0.04471 -0.00000 +C 2.32819 -0.08290 -0.00000 +N 3.08908 -1.10936 -0.00000 +C 3.06052 1.14756 0.00000 +C 3.66501 2.18506 0.00000 +C 4.43123 3.51159 0.00000 +C 5.03070 4.55109 0.00000 +H 0.49524 0.84060 0.00000 +H 0.43337 -0.88899 0.00000 +H 2.51672 -1.95432 -0.00000 +H 5.56562 5.47162 -0.00000 + +17 +-1667.66 +N 1.68163 -0.69998 1.68139 +C 2.10399 -0.64200 0.38961 +N 1.77065 -1.54082 -0.47283 +C 3.00124 0.49617 -0.04596 +C 4.46480 0.09797 0.12233 +C 5.38687 1.21504 -0.27897 +C 6.25548 1.80803 0.54955 +H 1.72928 0.15691 2.22244 +H 0.85373 -1.25029 1.87141 +H 1.19744 -2.25629 -0.02229 +H 2.76903 1.38513 0.55245 +H 2.78379 0.73648 -1.09371 +H 4.68763 -0.77926 -0.49739 +H 4.65108 -0.20413 1.16072 +H 5.34104 1.53871 -1.31735 +H 6.34639 1.51219 1.58999 +H 6.90312 2.60470 0.19621 + +15 +-1511.96 +N 2.47453 -1.39198 1.12001 +C 2.74913 -0.68238 -0.00839 +N 2.61282 -1.19724 -1.18138 +C 3.24464 0.74097 0.11375 +C 4.76800 0.75811 0.11563 +C 5.28290 2.13036 0.24398 +C 5.70561 3.25019 0.34095 +H 2.31511 -0.86559 1.97260 +H 1.86115 -2.19139 1.02237 +H 2.30445 -2.16813 -1.10200 +H 2.84848 1.18551 1.03459 +H 2.85216 1.32656 -0.72653 +H 5.15181 0.30494 -0.80622 +H 5.14747 0.14639 0.94323 +H 6.08171 4.24421 0.41909 + +12 +-1281.48 +N 0.89376 0.02284 0.27360 +C 2.17882 -0.00288 0.28768 +N 2.94383 1.10877 0.15201 +C 4.30923 1.22253 0.14228 +C 5.02258 2.34740 0.00000 +C 6.42858 2.34740 0.00000 +N 7.57959 2.34740 0.00000 +H 0.53146 -0.93035 0.39209 +H 2.74377 -0.94307 0.41210 +H 2.40398 1.96153 0.03824 +H 4.81664 0.26547 0.26590 +H 4.52918 3.30409 -0.12399 + +14 +-1416.53 +N 3.03024 4.10615 -1.73859 +C 2.50467 3.69303 -0.64259 +N 3.08903 2.84160 0.24240 +C 4.28948 2.08520 -0.09107 +C 5.53557 2.96712 -0.06393 +C 6.73427 2.15307 -0.28530 +N 7.67681 1.49387 -0.44396 +H 2.37767 4.73997 -2.21415 +H 1.49828 4.02067 -0.32745 +H 2.47003 2.39048 0.90869 +H 4.17117 1.59933 -1.06765 +H 4.39549 1.27760 0.64417 +H 5.60966 3.47593 0.90446 +H 5.48062 3.75132 -0.82675 + +12 +-1278.99 +N 0.98209 -0.06745 0.00610 +C 2.32844 -0.02631 -0.18125 +N 2.99199 -1.13125 -0.28143 +C 3.03615 1.27573 -0.27097 +C 4.36877 1.31801 -0.40433 +C 5.06771 2.54692 -0.49565 +N 5.62645 3.56247 -0.56498 +H 0.53835 0.75971 0.38946 +H 0.59636 -0.92666 0.37717 +H 2.34952 -1.92444 -0.23451 +H 2.43307 2.17529 -0.23263 +H 4.95943 0.40879 -0.44792 + +12 +-1272.56 +N 1.00641 -0.14791 0.23199 +C 2.36164 -0.06048 0.05309 +N 3.02159 -1.16289 -0.11472 +C 3.10780 1.24375 0.03560 +C 2.52241 2.35657 0.51095 +C 4.44146 1.28732 -0.47151 +N 5.51988 1.40673 -0.88535 +H 0.46118 0.66101 -0.04517 +H 0.57261 -1.01213 -0.06893 +H 2.39731 -1.96775 -0.04454 +H 1.52758 2.35876 0.94031 +H 3.05151 3.30654 0.51357 + +10 +-1108.39 +N 0.98472 -0.03637 -0.00000 +C 2.32759 -0.05930 -0.00000 +N 3.10411 -1.07284 -0.00000 +C 3.05123 1.17519 -0.00000 +C 3.66895 2.20432 -0.00000 +C 4.45897 3.51646 -0.00000 +N 5.04096 4.51980 0.00000 +H 0.47699 0.83859 0.00000 +H 0.44507 -0.88929 0.00000 +H 2.54707 -1.92887 -0.00000 + +17 +-1749.12 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.07816 0.00000 0.00000 +C 5.46666 1.44469 0.08573 +C 5.64469 2.12594 1.42112 +C 6.84579 1.81955 0.57147 +H 0.60609 1.02091 0.01191 +H 0.60595 -0.52066 0.87817 +H 0.60591 -0.50008 -0.89003 +H 5.47433 -0.43517 -0.92308 +H 5.47519 -0.57721 0.84181 +H 5.07125 2.03127 -0.73871 +H 5.49657 1.54401 2.32394 +H 5.32847 3.15976 1.50547 +H 7.34675 2.64848 0.08329 +H 7.51443 1.03349 0.90390 + +14 +-1422.77 +N 2.04165 -1.16339 0.82294 +C 2.43524 -0.32290 -0.17061 +N 2.20381 -0.57605 -1.41203 +C 3.19960 0.93663 0.17750 +C 4.68030 0.76380 -0.13856 +C 5.29481 -0.21435 0.77006 +N 5.73644 -0.98890 1.51217 +H 2.53069 -1.10108 1.71208 +H 1.83883 -2.12141 0.56320 +H 1.66518 -1.44205 -1.49413 +H 3.04364 1.18232 1.23443 +H 2.78935 1.75952 -0.41937 +H 5.18626 1.72937 -0.02612 +H 4.82226 0.44438 -1.17730 + +17 +-1659.18 +N 1.21724 0.04319 0.61353 +N 2.33928 0.06152 -0.13671 +C 2.96326 1.19849 -0.19010 +C 2.58628 2.48478 0.50342 +C 3.37539 3.49623 -0.31602 +C 4.65574 2.76415 -0.69632 +C 4.21639 1.33845 -1.01387 +H 0.86868 -0.91811 0.67085 +H 0.46526 0.56586 0.15632 +H 2.93867 2.44307 1.53860 +H 1.51277 2.68701 0.47708 +H 2.81552 3.76227 -1.21988 +H 3.57233 4.41425 0.24372 +H 5.16262 3.23384 -1.54558 +H 5.35265 2.76278 0.15145 +H 3.96585 1.21879 -2.07039 +H 4.96754 0.60197 -0.72225 + +13 +-1380.76 +N 0.91344 0.03473 0.15121 +N 2.26479 -0.03596 0.07686 +C 2.88563 1.09694 0.05695 +C 2.35843 2.48035 0.12299 +C 3.43033 3.27346 0.05150 +C 4.63235 2.49904 -0.05177 +C 4.35604 1.19339 -0.04653 +H 0.53702 -0.91004 0.26117 +H 0.52404 0.37415 -0.73160 +H 1.32145 2.74499 0.22118 +H 3.41285 4.35289 0.07887 +H 5.62036 2.92969 -0.11666 +H 5.02040 0.35048 -0.10448 + +15 +-1516.77 +N 1.13253 0.12457 0.48310 +N 2.36274 0.07939 -0.07926 +C 2.98938 1.21830 -0.14383 +C 4.36479 1.28671 -0.76578 +C 4.61365 2.75577 -0.66965 +C 3.62140 3.42658 -0.07504 +C 2.48737 2.55587 0.35796 +H 0.81250 -0.83196 0.65859 +H 0.44961 0.50184 -0.18065 +H 4.33728 0.94047 -1.80082 +H 5.08252 0.71101 -0.17607 +H 5.51659 3.21865 -1.04813 +H 3.62474 4.49677 0.08589 +H 2.37745 2.54667 1.44528 +H 1.55370 2.83542 -0.13573 + +15 +-1521.71 +N 1.06976 0.06619 -0.39747 +N 2.34817 0.04650 0.04828 +C 2.94961 1.19220 0.09036 +C 4.36304 1.27705 0.59907 +C 4.60163 2.77766 0.68986 +C 3.41060 3.39089 0.02882 +C 2.45503 2.52459 -0.31606 +H 0.71725 -0.89386 -0.44412 +H 0.46030 0.54235 0.27224 +H 5.03920 0.80134 -0.12017 +H 4.46138 0.78355 1.57108 +H 5.53013 3.06103 0.18404 +H 4.66665 3.10428 1.73330 +H 3.33320 4.45718 -0.14238 +H 1.51227 2.71337 -0.79688 + +17 +-1632.05 +N 0.85697 1.73120 -0.69150 +N 2.18951 1.86781 -0.87311 +C 2.88316 1.17199 -0.02960 +C 4.42877 1.17950 -0.05462 +C 5.17171 2.22777 -0.92735 +C 6.23775 2.30004 0.18212 +C 5.14833 1.82405 1.16103 +H 0.38061 2.52008 -1.13824 +H 0.51488 0.91667 -1.20877 +H 2.41019 0.54325 0.74738 +H 4.80308 0.16281 -0.24861 +H 4.63131 3.16991 -1.07441 +H 5.52824 1.86880 -1.89645 +H 7.05820 1.58463 0.05349 +H 6.65466 3.29094 0.37826 +H 5.48422 1.13035 1.93611 +H 4.59007 2.64135 1.63253 + +17 +-1633.22 +N 0.77280 1.22484 -0.06002 +N 1.98549 1.11741 -0.64684 +C 2.96603 1.29533 0.18001 +C 4.39330 1.22009 -0.29453 +C 5.08963 2.54262 -0.17066 +C 6.03502 2.81643 0.97116 +C 6.57402 2.62643 -0.41941 +H 0.06518 0.83092 -0.68678 +H 0.50703 2.20987 0.02695 +H 2.80750 1.50810 1.25464 +H 4.40643 0.89843 -1.34093 +H 4.89827 0.45129 0.30163 +H 4.48816 3.36149 -0.55357 +H 6.22924 2.03322 1.69613 +H 6.05401 3.81732 1.38831 +H 6.94926 3.49802 -0.94351 +H 7.11670 1.71385 -0.63649 + +15 +-1497.53 +N 1.23514 -0.13416 0.04194 +N 2.57495 0.06248 0.06082 +C 2.99385 1.29826 0.04518 +C 2.11447 2.51496 0.09737 +C 2.45073 3.73093 -0.35599 +C 4.46315 1.57680 0.05295 +C 5.33423 0.70874 -0.47658 +H 1.04440 -1.13043 0.17291 +H 0.85902 0.08747 -0.88319 +H 1.12436 2.35151 0.51142 +H 3.40744 3.94432 -0.81864 +H 1.74043 4.54935 -0.29162 +H 4.80459 2.49573 0.51420 +H 5.00485 -0.22089 -0.93194 +H 6.39966 0.90921 -0.45766 + +13 +-1337.15 +N 1.06228 -0.15655 -0.00740 +N 2.41308 -0.01510 0.00785 +C 2.87502 1.18735 -0.14794 +C 2.11505 2.44996 -0.37136 +C 2.69450 3.65389 -0.46444 +C 4.32098 1.14123 -0.07507 +C 5.52110 1.10003 -0.01482 +H 0.84117 -1.13863 -0.19683 +H 0.69169 -0.00283 0.93497 +H 1.03997 2.35067 -0.46621 +H 3.76659 3.79733 -0.37944 +H 2.08952 4.53930 -0.63348 +H 6.58319 1.05032 0.03846 + +11 +-1187.29 +N 1.04120 -0.05024 -0.00013 +N 2.37728 0.02591 -0.00000 +C 2.96943 1.18090 0.00000 +C 2.22985 2.41616 -0.00002 +C 1.62792 3.45586 -0.00001 +C 4.40247 1.08804 0.00001 +C 5.60237 1.01559 0.00000 +H 0.61295 -0.96912 0.00007 +H 0.43653 0.76270 0.00006 +H 1.09793 4.38053 -0.00000 +H 6.66472 0.94248 -0.00000 + +19 +-1901.11 +C 2.61228 -0.92114 1.12303 +C 3.02633 -0.21955 -0.16117 +C 3.28717 1.23973 0.06944 +C 4.46567 1.84072 -0.16203 +C 4.73828 3.26644 0.03673 +C 4.96716 3.77301 1.43661 +C 6.11589 3.69073 0.47413 +H 2.41008 -1.97895 0.92712 +H 1.70399 -0.47632 1.54298 +H 3.40261 -0.86142 1.87849 +H 2.22656 -0.32029 -0.90443 +H 3.91131 -0.71788 -0.57480 +H 2.45398 1.83429 0.43686 +H 5.29062 1.24088 -0.54259 +H 4.21893 3.92550 -0.65290 +H 4.94473 3.06775 2.25994 +H 4.58207 4.75496 1.68709 +H 6.50905 4.61759 0.07222 +H 6.87068 2.93376 0.65349 + +15 +-1505.19 +N 0.76493 2.89941 0.11612 +N 1.66872 1.89294 0.11532 +C 2.89557 2.30803 0.08045 +C 4.02498 1.35737 0.08467 +C 5.28183 1.81973 0.08754 +C 6.43059 0.94480 0.09913 +C 7.68963 1.39691 0.12305 +H -0.17597 2.50471 0.03850 +H 0.76992 3.39518 1.01106 +H 3.15473 3.38281 0.04760 +H 3.77346 0.30347 0.08970 +H 5.47461 2.89077 0.08434 +H 6.25533 -0.12963 0.08808 +H 7.92631 2.45614 0.13654 +H 8.52360 0.70159 0.13207 + +13 +-1344.81 +N 0.88251 0.31062 0.36034 +N 2.21570 0.08340 0.39850 +C 2.91742 1.15421 0.20052 +C 4.39193 1.11399 0.20907 +C 5.08543 2.23855 0.00000 +C 6.49143 2.23855 0.00000 +C 7.68159 2.23855 0.00000 +H 0.39510 -0.58708 0.29102 +H 0.56252 0.70247 1.25022 +H 2.45024 2.13971 0.01449 +H 4.85686 0.15142 0.38673 +H 4.58398 3.18533 -0.17759 +H 8.74692 2.23639 -0.00033 + +15 +-1497.92 +N 0.92521 1.57690 -0.06086 +N 2.24473 1.87211 -0.12917 +C 3.01032 0.83356 0.01578 +C 4.50568 0.89268 -0.02919 +C 5.14737 -0.28227 0.06904 +C 5.16782 2.16411 -0.25495 +C 6.38406 2.50845 0.18904 +H 0.39293 2.44867 0.00596 +H 0.60766 1.14813 -0.93417 +H 2.57745 -0.17136 0.18350 +H 4.62171 -1.22115 0.21088 +H 6.22878 -0.34610 0.00260 +H 4.59028 2.90098 -0.81304 +H 7.00235 1.83918 0.77755 +H 6.78244 3.49665 -0.02005 + +13 +-1338.92 +N 0.86530 0.32747 0.06895 +N 2.18973 0.05138 0.05444 +C 2.93631 1.11325 0.01724 +C 4.42841 1.10056 0.00000 +C 5.07825 -0.07166 -0.01866 +C 5.13141 2.31819 0.00000 +C 5.72649 3.34890 0.00000 +H 0.34087 -0.53995 -0.07095 +H 0.57532 0.65907 0.99253 +H 2.48583 2.12472 -0.00539 +H 4.54344 -1.01701 -0.02240 +H 6.16210 -0.11978 -0.03365 +H 6.26179 4.27007 -0.00134 + +13 +-1346.69 +N 1.06752 -0.00160 -0.23334 +N 2.41644 -0.01375 -0.09021 +C 2.95992 1.15445 -0.07892 +C 4.39041 1.10056 0.00000 +C 5.58057 1.10056 0.00000 +C 6.98657 1.10056 0.00000 +C 7.69093 2.23703 0.00030 +H 0.68121 -0.90305 0.05161 +H 0.59409 0.72032 0.31098 +H 2.44511 2.12635 -0.13784 +H 7.49934 0.14289 -0.00113 +H 7.20998 3.21028 0.00036 +H 8.77583 2.21351 -0.00048 + +11 +-1179.93 +N 1.01689 -0.02403 0.00035 +N 2.35060 -0.00550 -0.00000 +C 2.88155 1.16735 -0.00001 +C 4.31403 1.12169 -0.00004 +C 5.51435 1.10064 -0.00002 +C 7.04702 1.08239 -0.00000 +C 8.24551 1.07081 0.00001 +H 0.55212 -0.92600 -0.00013 +H 0.44356 0.81117 -0.00017 +H 2.35712 2.13587 0.00006 +H 9.31118 1.05863 0.00000 + +17 +-1635.57 +N 0.62908 1.11306 -0.92527 +N 1.95442 0.96812 -1.14202 +C 2.66811 1.23769 -0.09530 +C 4.16719 1.12798 -0.14238 +C 4.78653 2.50557 0.05641 +C 6.28700 2.44060 0.01492 +C 7.08359 2.77239 1.03885 +H 0.14220 1.10643 -1.82588 +H 0.25565 0.29680 -0.43277 +H 2.21951 1.56156 0.86271 +H 4.47308 0.69287 -1.10045 +H 4.47529 0.44674 0.65893 +H 4.44272 2.93605 1.00481 +H 4.44399 3.18748 -0.73233 +H 6.73930 2.10994 -0.91900 +H 6.68458 3.11535 1.98806 +H 8.16357 2.70907 0.94345 + +15 +-1478.87 +N 0.89014 1.10407 -0.80405 +N 2.21422 0.98063 -1.04483 +C 2.93409 1.16869 0.01462 +C 4.43233 1.09962 -0.05959 +C 4.99729 2.51249 -0.01540 +C 6.46688 2.49992 -0.05867 +C 7.66606 2.49562 -0.09863 +H 0.40555 1.25878 -1.69326 +H 0.50881 0.21324 -0.47245 +H 2.49276 1.42276 0.99659 +H 4.73331 0.58671 -0.98013 +H 4.78740 0.50794 0.79161 +H 4.66112 3.02226 0.89570 +H 4.60831 3.09681 -0.85807 +H 8.73156 2.49418 -0.13880 + +15 +-1534.63 +C -1.04441 0.00022 -1.19152 +C -0.53842 1.01625 -0.06374 +C -1.35090 0.00015 0.86883 +C -0.53772 -1.01627 -0.06381 +C 0.96072 -0.78201 0.19698 +O 1.69675 0.00053 -0.73296 +C 0.96210 0.78171 0.19679 +H -2.11672 0.00014 -1.41722 +H -0.48576 0.00013 -2.13148 +H -0.88528 2.04811 -0.11526 +H -1.07798 -0.00003 1.92802 +H -2.44251 0.00005 0.77720 +H -0.88526 -2.04797 -0.11542 +H 1.38654 -1.29192 1.04694 +H 1.38637 1.29204 1.04699 + +15 +-1569.44 +C -1.08143 -0.00512 -1.01943 +C -0.53262 1.00673 0.04373 +C -1.03308 -0.04809 1.08877 +C -0.56655 -1.07709 0.00205 +C 0.92239 -1.18560 -0.03437 +C 1.57173 -0.01283 -0.02531 +O 0.91453 1.20750 0.01463 +H -2.16871 0.01712 -1.16073 +H -0.60111 0.01229 -2.00225 +H -1.05049 1.96971 0.07521 +H -0.50828 -0.07030 2.04841 +H -2.11286 -0.03268 1.28048 +H -1.07902 -2.04167 -0.00593 +H 1.42497 -2.14357 -0.06542 +H 2.64556 0.11084 -0.04742 + +19 +-1900.79 +C 2.41190 -0.51371 1.46985 +C 2.22424 0.10170 0.08993 +C 2.92030 1.44265 -0.05149 +C 2.19450 2.55761 -0.24411 +C 4.39165 1.46255 0.07097 +C 5.24181 0.53447 -0.75751 +C 5.21209 1.99800 -1.07784 +H 1.86304 -1.45892 1.53695 +H 2.03647 0.15190 2.25464 +H 3.46644 -0.72581 1.67587 +H 1.14853 0.20640 -0.09750 +H 2.59565 -0.58988 -0.67389 +H 1.11190 2.53340 -0.31704 +H 2.67363 3.52843 -0.33002 +H 4.74578 1.68882 1.07282 +H 4.77246 -0.13968 -1.46463 +H 6.13927 0.13229 -0.29969 +H 6.08783 2.59005 -0.83970 +H 4.70983 2.30088 -1.98949 + +15 +-1430.71 +C -1.66673 0.95686 0.41804 +C -1.38962 -0.40755 -0.14129 +C -0.41451 -1.36461 0.38683 +C 0.79804 -0.71508 -0.17993 +O 1.70679 -0.21352 0.71854 +C 0.96469 0.84620 0.01638 +C -0.50363 0.74925 -0.53713 +H -2.53649 1.48823 0.04683 +H -1.46227 1.12585 1.46887 +H -2.05373 -0.82005 -0.88729 +H -0.41090 -1.39646 1.48125 +H -0.55646 -2.37405 -0.00854 +H 1.14990 -1.16385 -1.10217 +H 0.92394 1.59934 0.79379 +H -0.64097 1.16003 -1.53732 + +15 +-1585.6 +C 0.56076 1.24388 0.67080 +C -0.85323 0.77325 0.41946 +C -0.86032 0.01176 -0.86014 +C 0.54649 -0.02227 -1.40727 +C 1.24179 0.02563 -0.01910 +O 0.58341 -1.08839 0.67748 +C -0.81370 -0.72671 0.44204 +H 0.78637 2.19434 0.18081 +H 0.77343 1.28675 1.74264 +H -1.68700 1.33751 0.78678 +H -1.70097 -0.04359 -1.52280 +H 0.73860 -0.96041 -1.93691 +H 0.77958 0.84315 -2.03300 +H 2.32995 -0.03178 0.00992 +H -1.64216 -1.31427 0.80313 + +15 +-1535.9 +C 1.91586 -0.00019 -0.46334 +C 0.87189 0.77759 0.27760 +C 0.87175 -0.77793 0.27753 +C -0.60156 -0.97853 -0.11958 +C -1.01614 -0.00029 -1.29609 +C -0.60144 0.97850 -0.11949 +O -1.42946 -0.00009 0.72030 +H 1.89504 -0.00019 -1.54715 +H 2.92419 -0.00019 -0.06167 +H 1.09058 1.26807 1.21699 +H 1.09046 -1.26852 1.21697 +H -1.02128 -1.98544 -0.12161 +H -2.07361 0.00004 -1.57504 +H -0.38432 -0.00041 -2.18518 +H -1.02119 1.98523 -0.12145 + +13 +-1325.68 +C -1.00618 0.00046 -1.29584 +C -0.55449 0.97960 -0.13130 +O -1.36503 0.00018 0.73257 +C -0.55413 -0.97956 -0.13153 +C 0.91929 -0.77924 0.21747 +O 1.73175 0.00041 -0.65077 +C 0.92046 0.77896 0.21752 +H -2.07161 0.00047 -1.54310 +H -0.39831 0.00044 -2.20250 +H -0.97554 1.98582 -0.12326 +H -0.97573 -1.98534 -0.12385 +H 1.26578 -1.27731 1.10939 +H 1.26586 1.27713 1.10973 + +13 +-1359.16 +C -1.29576 0.64979 0.06655 +C -1.01915 -0.78881 -0.15204 +O -0.30383 -1.46314 0.88767 +C 0.45106 -1.09718 -0.27538 +C 1.14600 0.26884 -0.26911 +O 0.99315 1.08727 0.89951 +C 0.03102 1.27531 -0.14243 +H -2.01442 1.01892 -0.67223 +H -1.68978 0.84594 1.06859 +H -1.75746 -1.33676 -0.71403 +H 0.77574 -1.87054 -0.95502 +H 1.96554 0.46797 -0.94458 +H 0.04089 2.19902 -0.69816 + +13 +-1378.05 +C 0.56188 1.23653 0.66813 +C -0.85454 0.76119 0.43423 +C -0.82809 0.00710 -0.85985 +O 0.56057 0.01038 -1.31494 +C 1.21810 0.00279 -0.01079 +O 0.57573 -1.09150 0.71438 +C -0.81696 -0.73243 0.46198 +H 0.76761 2.17228 0.14148 +H 0.79242 1.30736 1.73448 +H -1.69188 1.34251 0.76116 +H -1.67187 -0.04130 -1.52653 +H 2.30682 -0.05830 -0.05208 +H -1.65219 -1.32894 0.78652 + +15 +-1454.58 +C -1.74710 0.85447 0.41369 +C -1.36924 -0.42092 -0.25874 +O -0.34003 -1.26447 0.24421 +C 0.72397 -0.61673 -0.47542 +C 1.92297 -0.16644 0.20625 +C 0.85394 0.88245 -0.07086 +C -0.61745 0.85489 -0.60420 +H -2.68318 1.31715 0.12766 +H -1.51116 0.95230 1.46655 +H -2.05449 -0.82785 -0.99428 +H 0.87580 -0.91106 -1.51514 +H 2.07143 -0.50016 1.22840 +H 2.84397 -0.09062 -0.36101 +H 0.80583 1.39411 0.89416 +H -0.81411 1.32185 -1.56475 + +13 +-1311.19 +C 1.98677 -0.17143 -0.08919 +C 0.69049 -0.79856 0.21163 +O -0.40780 -1.30286 -0.58258 +C -1.50767 -0.48082 -0.27476 +C -1.38451 0.75707 0.25488 +O -0.14208 1.36727 0.50808 +C 0.81116 0.67828 -0.33289 +H 2.53451 -0.54837 -0.94580 +H 2.63155 0.09761 0.73921 +H 0.58578 -0.98020 1.28292 +H -2.44033 -0.97026 -0.51616 +H -2.20155 1.40347 0.53629 +H 0.69134 0.88027 -1.39978 + +15 +-1574.89 +C 0.74067 -0.05247 0.00217 +C 2.16487 0.43038 -0.02185 +C 1.03686 1.40463 -0.22166 +C 0.70001 2.45884 0.79650 +C 0.32225 3.61158 -0.06946 +C 0.42935 3.23135 -1.34362 +O 0.84405 1.92844 -1.56457 +H 0.32353 -0.35450 0.95489 +H 0.38466 -0.62932 -0.84343 +H 2.77233 0.18153 -0.88423 +H 2.70914 0.45580 0.91410 +H 1.56092 2.71059 1.42360 +H -0.14092 2.15949 1.42971 +H 0.01604 4.58440 0.27873 +H 0.23832 3.79903 -2.23783 + +13 +-1364.97 +C 0.82357 -0.04890 0.02802 +C 2.24820 0.40825 -0.14529 +C 1.12230 1.37757 -0.29701 +O 0.93055 2.37419 0.73905 +C 0.50304 3.43550 -0.03395 +C 0.43604 3.15472 -1.32687 +O 0.80759 1.85903 -1.62993 +H 0.47880 -0.27490 1.02880 +H 0.38647 -0.66174 -0.75003 +H 2.77572 0.10582 -1.04094 +H 2.86797 0.49263 0.73793 +H 0.27996 4.34575 0.49014 +H 0.14262 3.77033 -2.15623 + +17 +-1750.87 +C 1.00099 -0.05394 0.00279 +C 2.52000 0.00000 0.00000 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +C 4.05202 3.75863 0.03807 +C 3.89315 4.69298 -1.13152 +C 3.24371 5.01487 0.18333 +H 0.65745 -1.09330 0.00236 +H 0.58525 0.44195 -0.88128 +H 0.58859 0.44010 0.88945 +H 2.89574 -0.53279 -0.88075 +H 2.89906 -0.53405 0.87855 +H 5.02583 3.75463 0.52018 +H 3.25442 4.39689 -1.95377 +H 4.76159 5.27028 -1.43022 +H 3.66682 5.81830 0.77804 +H 2.16287 4.93688 0.25166 + +19 +-1911.41 +C 0.98127 0.01845 -0.00941 +C 2.49841 -0.02117 0.02939 +C 3.07722 -1.13378 0.91649 +C 3.91560 -0.27914 1.87081 +C 4.59210 0.79635 0.96368 +C 3.09344 1.19267 0.75333 +C 2.98316 0.89999 2.28723 +H 0.58791 -0.87338 -0.50845 +H 0.63436 0.89936 -0.56016 +H 0.53913 0.06385 0.99098 +H 2.88717 -0.09435 -0.99301 +H 3.70078 -1.82523 0.34057 +H 2.31110 -1.70694 1.44878 +H 4.51283 -0.76893 2.63878 +H 5.13568 0.43061 0.08722 +H 5.21737 1.53508 1.47835 +H 2.87401 2.19655 0.39053 +H 3.42638 1.65148 2.95087 +H 1.99920 0.63211 2.68052 + +17 +-1693.51 +C 0.70574 1.07614 -0.43453 +C -0.52248 0.30096 -0.04199 +C 0.81570 -0.38348 -0.08547 +C 1.57427 -0.89283 1.11749 +C 1.44012 -0.25873 2.50949 +O 1.31870 -1.56379 3.13149 +C 1.09473 -2.16563 1.83285 +H 0.81715 1.35928 -1.47495 +H 1.08614 1.81082 0.26585 +H -1.24017 0.06201 -0.81952 +H -0.97671 0.51894 0.91688 +H 0.98332 -1.07354 -0.90796 +H 2.63438 -0.97894 0.83522 +H 0.54778 0.34525 2.69739 +H 2.32534 0.27883 2.86182 +H 1.71818 -3.05022 1.67819 +H 0.04027 -2.42606 1.69615 + +17 +-1694.03 +C 1.08256 -0.02654 0.05002 +C 0.78358 0.45296 1.44025 +C 0.01408 -0.42362 2.39558 +C 1.47425 -0.15475 2.63382 +C 2.41388 0.45964 -0.43184 +C 3.59622 -0.46788 -0.53694 +O 2.82211 -0.10070 -1.68762 +H 1.03528 -1.12199 0.00060 +H 0.30304 0.35115 -0.62257 +H 0.58084 1.51812 1.46589 +H -0.27044 -1.42052 2.07942 +H -0.70459 0.05184 3.05293 +H 1.74141 0.50354 3.45335 +H 2.17234 -0.96931 2.47545 +H 2.57562 1.51930 -0.28512 +H 3.50280 -1.48422 -0.17831 +H 4.58946 -0.04629 -0.44903 + +17 +-1687.28 +C -0.37468 0.16877 -0.30917 +C 0.49866 0.58466 -1.45671 +C 1.11400 0.27642 -0.12036 +O 1.80536 -0.98329 -0.02412 +C 3.22311 -0.76462 0.09034 +C 4.07965 -1.90980 -0.37616 +C 3.99440 -0.65515 -1.19453 +H -0.99780 0.92104 0.15753 +H -0.81104 -0.82258 -0.33308 +H 0.46831 1.62028 -1.77205 +H 0.64926 -0.12515 -2.26140 +H 1.46057 1.10761 0.48669 +H 3.58362 -0.21237 0.95293 +H 3.58042 -2.79609 -0.75005 +H 4.99668 -2.10707 0.16437 +H 4.85551 0.00235 -1.21157 +H 3.44258 -0.69403 -2.12645 + +17 +-1732.12 +C -1.25962 -0.77283 -0.51550 +C -1.22377 0.76333 -0.53582 +C 0.01217 1.06342 0.31957 +C -0.01926 -0.03271 1.36965 +C -0.01540 -1.12786 0.31587 +C 1.22559 -0.72105 -0.47671 +O 1.16866 0.72429 -0.48304 +H -1.22703 -1.19804 -1.52357 +H -2.17308 -1.12397 -0.02258 +H -2.13409 1.17281 -0.08623 +H -1.12202 1.14151 -1.55801 +H 0.07681 2.09000 0.68567 +H -0.91624 -0.01868 1.99628 +H 0.87960 -0.05370 1.99476 +H -0.00342 -2.15690 0.67903 +H 2.15184 -1.02244 0.02436 +H 1.23154 -1.09283 -1.50548 + +17 +-1710.76 +C -1.72440 0.85454 0.56530 +C -1.19306 -0.28309 -0.26446 +C -0.32326 -1.36272 0.30229 +C 1.06865 -1.23203 -0.32128 +O 1.69846 0.04544 -0.15325 +C 0.86241 1.11508 0.30164 +C -0.50771 1.05512 -0.30319 +H -2.65175 1.32016 0.24947 +H -1.60228 0.81247 1.64173 +H -1.73662 -0.59221 -1.14885 +H -0.25507 -1.26717 1.39224 +H -0.74793 -2.34732 0.08130 +H 1.74085 -1.98852 0.09617 +H 1.01105 -1.41499 -1.40080 +H 0.82234 1.07099 1.39622 +H 1.35238 2.05721 0.03643 +H -0.59051 1.63462 -1.21357 + +17 +-1712.54 +C 1.87360 0.14068 -0.73046 +C 1.83240 -0.13056 0.74487 +C 0.53917 0.02392 -0.02690 +C -0.32883 1.21709 0.20479 +C -1.70555 0.70460 -0.18437 +O -1.67736 -0.70509 0.09153 +C -0.35784 -1.15720 -0.25441 +H 2.20747 1.12148 -1.05340 +H 2.19129 -0.66622 -1.38214 +H 2.11606 -1.11906 1.09003 +H 2.13074 0.66754 1.41719 +H -0.31694 1.48877 1.26696 +H -0.04671 2.09483 -0.38333 +H -2.50908 1.17984 0.38454 +H -1.89896 0.84057 -1.25446 +H -0.36224 -1.45659 -1.30732 +H -0.10712 -2.02000 0.36756 + +17 +-1735.24 +C -1.25130 -0.76553 -0.52925 +C -1.25391 0.76430 -0.52304 +C -0.00151 1.08119 0.29183 +C 1.25854 0.76719 -0.51296 +C 1.26120 -0.76252 -0.51703 +C 0.00158 -1.08487 0.28438 +O -0.00421 -0.00486 1.24726 +H -1.22815 -1.19069 -1.53679 +H -2.14787 -1.13419 -0.01822 +H -2.15102 1.12553 -0.00778 +H -1.23374 1.19768 -1.52717 +H -0.00456 2.06228 0.77134 +H 2.15052 1.13257 0.00843 +H 1.24430 1.19925 -1.51791 +H 2.15361 -1.12720 0.00370 +H 1.24986 -1.18913 -1.52408 +H 0.00041 -2.06916 0.75757 + +17 +-1716.33 +C -1.21322 -0.00155 1.00395 +C -0.61822 -1.01168 0.00131 +C 0.87288 -1.27296 0.21850 +C 1.66774 -0.00030 -0.10188 +C 0.87351 1.27145 0.22249 +C -0.61724 1.01156 0.00405 +O -0.80947 0.00212 -1.05598 +H -0.79818 -0.00307 2.01421 +H -2.30688 -0.00110 1.05282 +H -1.22816 -1.90488 -0.15988 +H 1.05113 -1.58298 1.25411 +H 1.21713 -2.08823 -0.42702 +H 1.88137 0.00130 -1.17979 +H 2.63992 -0.00151 0.40209 +H 1.21828 2.08882 -0.42050 +H 1.05212 1.57840 1.25923 +H -1.22704 1.90613 -0.15380 + +17 +-1682.88 +C -1.68249 0.70463 0.22556 +C -1.55700 -0.73921 -0.40148 +C -0.18038 -0.72434 0.25366 +O 1.05716 -1.23549 -0.25389 +C 2.02002 -0.17235 -0.04519 +C 1.19866 0.99478 0.57070 +C -0.16033 0.80698 -0.08347 +H -2.32737 1.39166 -0.32762 +H -1.94427 0.73614 1.28914 +H -1.55503 -0.77798 -1.49617 +H -2.26570 -1.47427 -0.01307 +H -0.25368 -0.97067 1.32650 +H 2.81771 -0.51155 0.62061 +H 2.43322 0.10162 -1.02051 +H 1.13911 0.89785 1.66222 +H 1.65216 1.96373 0.34162 +H -0.03033 1.04788 -1.15345 + +17 +-1707.66 +C -0.93835 0.03358 -1.16214 +C -0.61208 1.05651 -0.03120 +C -1.19296 -0.02573 0.92796 +C -0.55382 -1.02546 -0.07858 +O 0.87311 -1.20341 0.12612 +C 1.65932 -0.03238 -0.12312 +C 0.89048 1.25369 0.21078 +H -1.99018 0.00804 -1.47183 +H -0.31372 0.07545 -2.05761 +H -1.17278 1.99526 -0.05744 +H -0.79267 -0.04108 1.94532 +H -2.28749 -0.06223 0.97832 +H -1.05904 -1.99117 -0.16081 +H 1.93898 -0.04263 -1.18246 +H 2.58326 -0.09465 0.46018 +H 1.27955 2.08059 -0.39372 +H 1.05480 1.52362 1.26117 + +13 +-1447.48 +C 1.04224 0.29878 0.14653 +C 2.36253 0.10127 -0.00404 +C 2.96796 -1.28279 -0.03869 +C 3.37399 -1.64380 -1.40673 +C 3.70662 -1.94383 -2.52128 +C 3.21891 1.24286 -0.08429 +C 3.94068 2.19942 -0.15197 +H 0.61717 1.29782 0.18570 +H 0.34969 -0.53357 0.22438 +H 2.25291 -2.02649 0.33452 +H 3.83230 -1.32467 0.63531 +H 4.00108 -2.20445 -3.51159 +H 4.58108 3.04832 -0.21530 + +15 +-1575.19 +C 1.77072 -0.23938 0.08422 +C 0.89442 -1.36617 0.65992 +C -0.17550 -1.06493 -0.40911 +C -1.46229 -0.54667 0.08221 +C -1.38416 0.78647 0.13866 +O -0.19291 1.38821 -0.24663 +C 0.57497 0.25181 -0.74698 +H 2.60662 -0.59878 -0.52600 +H 2.15326 0.47003 0.82346 +H 1.33799 -2.36470 0.59798 +H 0.58273 -1.19086 1.69638 +H -0.24342 -1.78096 -1.23280 +H -2.31916 -1.14362 0.35332 +H -2.13993 1.48352 0.46536 +H 0.80272 0.38727 -1.81077 + +15 +-1509.54 +C 1.89301 0.17254 -0.79685 +O 1.69970 -0.06022 0.60314 +C 0.51315 0.07195 -0.19361 +C -0.33471 1.24164 0.14096 +C -1.72526 0.70343 -0.15973 +O -1.66304 -0.71026 0.10197 +C -0.34167 -1.14304 -0.27629 +H 2.26429 1.14538 -1.09349 +H 2.26447 -0.65222 -1.39202 +H -0.24740 1.48629 1.20504 +H -0.11187 2.13637 -0.44694 +H -2.49960 1.16352 0.46041 +H -1.98790 0.84118 -1.21502 +H -0.38772 -1.52823 -1.30001 +H -0.02927 -1.94428 0.39900 + +17 +-1681.51 +C -1.77670 0.64488 0.33420 +O -1.66370 -0.76972 -0.14455 +C -0.29729 -0.68384 0.33723 +C 0.88417 -1.18225 -0.44313 +C 1.92347 -0.09670 -0.07523 +C 1.09446 1.08420 0.49920 +C -0.28548 0.81107 -0.06022 +H -2.48949 1.20996 -0.27100 +H -2.03484 0.70106 1.39679 +H -0.24593 -0.92712 1.41006 +H 1.21024 -2.17933 -0.13504 +H 0.69953 -1.19170 -1.52328 +H 2.63981 -0.45597 0.67109 +H 2.48613 0.20390 -0.96559 +H 1.10335 1.07175 1.59576 +H 1.49571 2.04674 0.16794 +H -0.24768 1.01899 -1.14409 + +13 +-1430.48 +C 2.23160 0.28968 1.02059 +C 2.12030 -0.14009 -0.47853 +C 2.40430 1.25889 -0.79550 +C 2.59098 2.33731 -1.57783 +O 2.87321 3.40385 -0.73421 +C 2.83401 2.93594 0.57342 +C 2.53213 1.62553 0.51004 +H 3.02468 -0.14245 1.63986 +H 1.32551 0.25536 1.63696 +H 1.15936 -0.49764 -0.86379 +H 2.87131 -0.83684 -0.86948 +H 2.57583 2.56402 -2.63355 +H 3.02713 3.67014 1.34105 + +17 +-1686.99 +C -1.69852 0.65625 0.34063 +C -1.66222 -0.74053 -0.37504 +C -0.19368 -0.78780 0.12194 +C 1.16262 -1.03689 -0.48094 +O 1.99704 0.01099 0.06585 +C 1.10918 1.03366 0.57357 +C -0.21024 0.74662 -0.08978 +H -2.37055 1.39234 -0.10732 +H -1.86526 0.62033 1.42316 +H -1.78121 -0.70855 -1.46377 +H -2.33218 -1.49570 0.04282 +H -0.17008 -1.11204 1.17768 +H 1.57943 -2.00760 -0.19939 +H 1.16710 -0.95102 -1.57314 +H 1.06664 0.94760 1.66454 +H 1.51027 2.01634 0.31021 +H -0.14939 1.07174 -1.14359 + +15 +-1583.8 +C 0.40346 1.54648 0.37153 +C 1.46827 0.47988 0.01630 +C 0.63897 -0.53229 -0.78251 +O -0.26008 0.37429 -1.47460 +C -0.85189 0.96221 -0.28506 +C -1.26447 -0.29004 0.43230 +C -0.34294 -1.21328 0.12527 +H 0.67709 2.50021 -0.09240 +H 0.29833 1.69686 1.45016 +H 1.94581 0.04693 0.90079 +H 2.24043 0.93415 -0.61424 +H 1.17656 -1.17907 -1.47692 +H -1.65489 1.65776 -0.53295 +H -2.10557 -0.39806 1.09706 +H -0.28166 -2.22499 0.48898 + +15 +-1579.67 +C -0.47632 -1.57938 -0.28124 +C 0.81303 -1.22601 0.47696 +C 1.19019 0.22342 0.41616 +O 1.13436 0.84053 -0.87114 +C 0.13273 1.24861 0.08493 +C -1.24904 0.75766 0.01082 +C -1.55719 -0.53794 -0.16513 +H -0.85334 -2.53792 0.09467 +H -0.25535 -1.72396 -1.34654 +H 1.63934 -1.83998 0.10256 +H 0.67957 -1.49036 1.53321 +H 2.00589 0.49097 1.07268 +H 0.24276 2.24057 0.50937 +H -2.04595 1.49290 0.07125 +H -2.59239 -0.85183 -0.26107 + +15 +-1513.84 +C -1.48333 0.76458 0.25591 +C -1.34008 -0.69514 -0.16174 +C 0.01970 -1.21063 0.18284 +O 1.01526 -0.93843 -0.82024 +C 1.13084 -0.22468 0.41501 +C 0.84158 1.24165 0.35620 +O -0.40974 1.53931 -0.28004 +H -2.42086 1.17110 -0.13794 +H -1.50659 0.87256 1.34678 +H -1.49605 -0.79086 -1.24340 +H -2.11018 -1.29734 0.33474 +H 0.03463 -2.18206 0.65308 +H 1.95483 -0.47872 1.06574 +H 0.82000 1.65856 1.36951 +H 1.63048 1.75883 -0.19799 + +15 +-1532.81 +C -1.26484 -0.76291 -0.53678 +C -1.23755 0.76812 -0.51231 +C 0.03315 1.01332 0.29255 +O 1.14574 0.70667 -0.56794 +C 1.24386 -0.73145 -0.47594 +C -0.02008 -1.10820 0.28052 +O -0.02415 -0.05210 1.26086 +H -1.23782 -1.17636 -1.54943 +H -2.17110 -1.12182 -0.03621 +H -2.12119 1.14710 0.01126 +H -1.19500 1.19477 -1.51824 +H 0.12194 2.00486 0.74264 +H 2.14670 -0.96278 0.09856 +H 1.31356 -1.17130 -1.47447 +H -0.01918 -2.10610 0.72238 + +15 +-1467.54 +C -1.80304 0.65498 0.28698 +O -1.74716 -0.78209 -0.23172 +C -0.36352 -0.71005 0.22182 +C 0.90422 -1.00681 -0.53115 +C 1.79641 0.17580 -0.01714 +O 0.86139 1.27138 0.24094 +C -0.38623 0.77085 -0.25051 +H -2.56395 1.22874 -0.24679 +H -1.96637 0.69607 1.36941 +H -0.28312 -0.90368 1.30211 +H 1.34626 -1.97413 -0.27722 +H 0.77661 -0.96133 -1.61949 +H 2.28364 -0.07366 0.93006 +H 2.53788 0.48447 -0.75868 +H -0.42989 0.94296 -1.33877 + +15 +-1608.07 +C 1.19399 -0.54227 -0.52809 +C 2.44724 -0.27271 -0.14567 +C 3.03412 1.04129 -0.25008 +C 4.28901 1.31005 0.14296 +C 4.92653 2.66520 0.04875 +C 6.12513 2.59297 -0.79706 +C 7.10680 2.53616 -1.48790 +H 0.79433 -1.54713 -0.43375 +H 0.53844 0.21759 -0.94117 +H 3.06013 -1.07477 0.26069 +H 2.41802 1.83283 -0.67206 +H 4.90654 0.52129 0.56845 +H 5.19905 2.99964 1.05593 +H 4.22828 3.40548 -0.35824 +H 7.97557 2.48097 -2.10222 + +17 +-1694.39 +C 0.76922 1.02545 -0.46328 +O -0.27755 0.15738 -0.00151 +C 1.02736 -0.41680 -0.13794 +C 1.64882 -0.91061 1.13757 +C 1.33943 -0.23813 2.50383 +C 1.49639 -1.63155 3.14541 +C 1.11580 -2.22390 1.77490 +H 0.74638 1.32257 -1.50419 +H 1.12558 1.78715 0.21871 +H 1.19199 -1.11570 -0.94816 +H 2.73698 -0.97021 0.97369 +H 0.32801 0.17185 2.59902 +H 2.05896 0.51527 2.83443 +H 2.52246 -1.86137 3.45716 +H 0.81392 -1.85716 3.96868 +H 1.64546 -3.13735 1.49269 +H 0.03896 -2.38223 1.64604 + +17 +-1717.33 +C 1.90502 0.15740 -0.73200 +O 1.63894 -0.08442 0.65460 +C 0.49676 0.05317 -0.20203 +C -0.35951 1.24668 0.09500 +C -1.78314 0.72538 -0.12395 +C -1.69128 -0.75588 0.23415 +C -0.33724 -1.18315 -0.33659 +H 2.28829 1.13246 -1.00511 +H 2.30336 -0.66350 -1.31509 +H -0.23067 1.56929 1.13420 +H -0.14469 2.09295 -0.56468 +H -2.51915 1.26132 0.48198 +H -2.06275 0.83476 -1.17869 +H -2.51894 -1.34143 -0.17558 +H -1.69199 -0.87441 1.32439 +H -0.43864 -1.44801 -1.39512 +H 0.06943 -2.04522 0.20194 + +15 +-1571.29 +C -1.02761 -0.04516 1.13187 +C -0.61436 1.00656 0.06796 +C 0.90080 1.28588 -0.00697 +C 1.64179 -0.03605 -0.01977 +C 0.93711 -1.18151 -0.00546 +C -0.54660 -1.01307 0.01371 +O -1.00283 0.00942 -0.96241 +H -0.47021 -0.04148 2.07189 +H -2.10158 -0.08776 1.33941 +H -1.24521 1.89941 0.02975 +H 1.13695 1.85006 -0.91521 +H 1.21714 1.87702 0.85877 +H 2.72590 -0.03715 -0.05198 +H 1.38943 -2.16445 -0.02602 +H -1.10707 -1.94750 -0.07626 + +17 +-1673.84 +C -1.52348 0.77793 -0.05496 +C -1.52632 -0.77725 0.07995 +C -0.17253 -1.38650 0.55678 +C 0.85709 -0.73156 -0.27471 +O 2.02949 -0.00821 -0.01435 +C 0.86457 0.72057 0.26387 +C -0.17405 1.38074 -0.55207 +H -2.34046 1.09848 -0.71072 +H -1.73618 1.19417 0.93900 +H -1.75592 -1.19225 -0.91045 +H -2.33486 -1.09368 0.74802 +H -0.02796 -1.22092 1.63078 +H -0.17689 -2.46858 0.38878 +H 0.70414 -0.95731 -1.32546 +H 0.72873 0.94708 1.31698 +H -0.17054 2.46279 -0.38389 +H -0.04653 1.21446 -1.62791 + +15 +-1531.32 +C -0.10126 1.38754 0.56433 +C -1.46267 0.74022 0.25534 +C -1.54595 -0.49973 -0.28970 +C -0.29183 -1.36695 -0.49835 +C 0.79639 -0.80949 0.34908 +O 2.02344 -0.17579 0.11709 +C 0.93992 0.65184 -0.20235 +H 0.08344 1.38888 1.64407 +H -0.12642 2.42995 0.22858 +H -2.35742 1.32743 0.44030 +H -2.50930 -0.93092 -0.54597 +H -0.51563 -2.38808 -0.17128 +H -0.02885 -1.40661 -1.56087 +H 0.58457 -0.99400 1.39884 +H 0.84112 0.86240 -1.26382 + +17 +-1715.55 +C 0.80643 -1.16503 0.56249 +C -0.39751 -1.49056 -0.32622 +C -1.54894 -0.52767 -0.19551 +C -1.46089 0.76367 0.16347 +C -0.18563 1.53520 0.38346 +C 1.00540 1.03161 -0.43715 +O 1.65491 -0.12665 0.08025 +H 1.43655 -2.05830 0.63686 +H 0.49653 -0.92445 1.58637 +H -0.77204 -2.47783 -0.02742 +H -0.10258 -1.55667 -1.37994 +H -2.53708 -0.94624 -0.37829 +H -2.38231 1.33269 0.27453 +H 0.04861 1.54567 1.45404 +H -0.38278 2.57123 0.08017 +H 1.76819 1.81780 -0.46383 +H 0.72369 0.84434 -1.48027 + +15 +-1584.63 +C -1.41025 0.64760 0.15225 +C -1.42416 -0.81880 -0.26761 +C -0.29044 -1.59622 0.33151 +C 0.95761 -1.14123 0.49892 +C 1.48281 0.11592 0.02501 +C 0.83581 1.18797 -0.45662 +O -0.49468 1.44581 -0.59466 +H -2.40297 1.06987 -0.04350 +H -1.22825 0.77489 1.22784 +H -1.40450 -0.92375 -1.35810 +H -2.35780 -1.26695 0.09307 +H -0.52591 -2.60090 0.67443 +H 1.68909 -1.79978 0.96516 +H 2.57201 0.16118 0.02075 +H 1.38938 2.03225 -0.85619 + +17 +-1719.92 +C 1.67307 -0.07668 -0.00816 +C 0.81964 -1.22173 0.53071 +C -0.41978 -1.52953 -0.30752 +C -1.50019 -0.49162 -0.20538 +C -1.34778 0.81111 0.07165 +O -0.18922 1.52875 0.18463 +C 0.89030 1.07155 -0.62856 +H 2.37217 -0.46370 -0.75887 +H 2.28552 0.30490 0.81830 +H 1.44547 -2.12056 0.59720 +H 0.51612 -0.99059 1.56112 +H -0.83919 -2.47312 0.06270 +H -0.15710 -1.69407 -1.35805 +H -2.51769 -0.86930 -0.29083 +H -2.19427 1.46183 0.26197 +H 1.56936 1.92231 -0.75838 +H 0.53553 0.82056 -1.63745 + +19 +-1856.83 +C -1.53159 0.75886 0.11303 +C -1.53612 -0.75333 -0.08227 +C -0.28719 -1.46909 0.42889 +C 0.94268 -1.15098 -0.41506 +O 1.67697 -0.00125 -0.02012 +C 0.95481 1.15135 0.38896 +C -0.29263 1.47145 -0.42703 +H -2.41898 1.17198 -0.38327 +H -1.64682 0.98524 1.18101 +H -1.67669 -0.97902 -1.14694 +H -2.41248 -1.16374 0.43465 +H -0.11557 -1.23485 1.48491 +H -0.47949 -2.54650 0.35943 +H 1.64365 -1.99024 -0.34004 +H 0.68974 -1.06177 -1.47808 +H 0.72608 1.06469 1.45752 +H 1.65634 1.98827 0.29640 +H -0.48128 2.54941 -0.35444 +H -0.14620 1.23581 -1.48657 + +15 +-1580.39 +C 1.11613 1.18356 -0.29354 +C -0.19263 1.56387 0.38927 +C -1.36856 0.78251 -0.09378 +C -1.44228 -0.55247 -0.14920 +O -0.52003 -1.48840 0.22749 +C 0.83504 -1.31053 0.18334 +C 1.57573 -0.22111 -0.06289 +H 1.89466 1.85587 0.08950 +H 1.05652 1.36505 -1.37374 +H -0.10988 1.46342 1.47885 +H -0.38360 2.62677 0.19468 +H -2.24088 1.35620 -0.39739 +H -2.34669 -1.06002 -0.46631 +H 1.30346 -2.27351 0.36342 +H 2.65572 -0.35761 -0.09135 + +15 +-1605.92 +C 2.51906 -1.13713 -0.13531 +C 2.04050 0.11233 -0.17025 +C 2.81167 1.34419 -0.07028 +C 2.16572 2.52450 -0.12416 +C 4.31325 1.30549 0.13624 +C 5.01658 1.09852 -1.14030 +C 5.59788 0.94249 -2.18032 +H 1.84199 -1.98202 -0.22076 +H 3.57313 -1.36771 -0.03332 +H 0.96257 0.22650 -0.28712 +H 1.09129 2.59207 -0.25987 +H 2.70330 3.46532 -0.04783 +H 4.58674 0.53183 0.86237 +H 4.65759 2.25005 0.57805 +H 6.10833 0.81090 -3.10623 + +15 +-1516.64 +C 0.79449 -1.10318 0.60150 +C -0.37730 -1.48571 -0.30749 +C -1.51261 -0.50066 -0.24798 +C -1.39612 0.79955 0.04900 +O -0.24501 1.51900 0.21945 +C 0.89178 1.02726 -0.49332 +O 1.60627 -0.03883 0.12006 +H 1.45551 -1.97001 0.71167 +H 0.44799 -0.84831 1.61062 +H -0.76341 -2.45423 0.03154 +H -0.05239 -1.60428 -1.34686 +H -2.51178 -0.91149 -0.38167 +H -2.25593 1.44011 0.20947 +H 1.59512 1.86354 -0.56606 +H 0.63546 0.76838 -1.52968 + +17 +-1696.51 +C 0.59966 1.06899 -0.36492 +C -0.57113 0.22505 0.05802 +C 0.80546 -0.37903 -0.00961 +C 1.60393 -0.85175 1.17965 +C 1.52112 -0.14751 2.54180 +C 1.32368 -1.55017 3.10241 +O 1.14514 -2.09845 1.77577 +H 0.67266 1.34932 -1.41009 +H 0.94966 1.83000 0.32289 +H -1.28818 -0.07081 -0.70021 +H -1.01406 0.40810 1.02940 +H 0.98620 -1.07193 -0.82662 +H 2.64849 -0.97750 0.85872 +H 0.66604 0.51568 2.69213 +H 2.43663 0.35699 2.86046 +H 2.19571 -1.98728 3.59804 +H 0.43332 -1.68572 3.72270 + +15 +-1490.43 +C 0.85000 0.90098 -0.78564 +O -0.03935 1.04026 0.32720 +C 0.63926 -0.22032 0.19358 +C 1.55979 -0.54435 1.33556 +C 1.06715 -0.36273 2.77879 +C 1.57625 -1.78025 2.99561 +O 1.78895 -1.96544 1.57652 +H 0.40912 0.81193 -1.77084 +H 1.77842 1.45586 -0.75432 +H 0.04702 -1.08019 -0.09503 +H 2.53339 -0.05956 1.17477 +H -0.01568 -0.25128 2.89289 +H 1.58211 0.41297 3.35057 +H 2.51415 -1.86386 3.55147 +H 0.84045 -2.48346 3.39342 + +15 +-1530.54 +C 2.06010 -0.09528 -0.03181 +C 0.78568 -0.86991 0.19749 +C -0.41815 -1.42331 -0.49926 +C -1.59914 -0.48675 -0.24055 +C -1.39339 0.75988 0.23928 +O -0.12432 1.31140 0.46137 +C 0.80390 0.57577 -0.36323 +H 2.70164 -0.42074 -0.84255 +H 2.60617 0.25833 0.83543 +H 0.63408 -1.03386 1.26744 +H -0.65284 -2.41021 -0.08483 +H -0.25589 -1.54448 -1.57624 +H -2.60373 -0.85889 -0.40749 +H -2.16978 1.46376 0.50461 +H 0.70600 0.75476 -1.43545 + +17 +-1658.86 +C -1.48185 0.76149 0.08875 +C -1.48451 -0.76115 -0.05929 +C -0.21101 -1.43884 0.43591 +O 0.85847 -1.12177 -0.44562 +C 1.62279 -0.00321 -0.01982 +O 0.87045 1.11782 0.42332 +C -0.21900 1.43629 -0.43490 +H -2.35542 1.16753 -0.43334 +H -1.59755 1.00138 1.15257 +H -1.62474 -1.00155 -1.12130 +H -2.34777 -1.16624 0.48178 +H 0.02238 -1.18518 1.47646 +H -0.35168 -2.52394 0.38732 +H 2.28103 -0.31403 0.79842 +H 2.26361 0.30731 -0.85193 +H -0.35552 2.52191 -0.38341 +H -0.00793 1.18223 -1.48071 + +17 +-1714.43 +C 1.77405 0.08334 -0.74199 +C 1.84924 -0.08851 0.75052 +C 0.51766 0.04604 0.07597 +C -0.34675 1.24569 0.27070 +C -1.71030 0.72902 -0.16309 +C -1.65718 -0.74686 0.19930 +O -0.29338 -1.14093 -0.01538 +H 2.09623 1.03001 -1.15866 +H 1.99832 -0.77589 -1.36314 +H 2.12186 -1.06432 1.13639 +H 2.21593 0.74248 1.34048 +H -0.36718 1.53340 1.32801 +H -0.03603 2.11103 -0.32356 +H -2.54521 1.25742 0.30501 +H -1.80604 0.83196 -1.25025 +H -2.32049 -1.35187 -0.42335 +H -1.89864 -0.91108 1.25490 + +17 +-1710.51 +C -1.63305 0.86967 0.55494 +C -1.18488 -0.31117 -0.26102 +C -0.32881 -1.39970 0.30268 +C 1.05014 -1.30058 -0.34099 +C 1.70767 0.05899 -0.08174 +O 0.80164 1.12765 0.19930 +C -0.49540 1.01612 -0.41756 +H -2.57607 1.33747 0.29895 +H -1.40147 0.89236 1.61325 +H -1.80982 -0.64667 -1.07980 +H -0.24581 -1.31487 1.39208 +H -0.77558 -2.37513 0.08437 +H 1.70579 -2.10761 0.00350 +H 0.94310 -1.43173 -1.42603 +H 2.36543 -0.02387 0.78997 +H 2.33637 0.34604 -0.93094 +H -0.67449 1.57907 -1.32696 + +15 +-1500.36 +C -1.38531 0.78262 0.59337 +C -1.19425 -0.29976 -0.43462 +O -0.35445 -1.40079 -0.02757 +C 0.98296 -1.25558 -0.50893 +C 1.56793 0.02934 0.05503 +O 0.88208 1.18920 -0.43104 +C -0.54762 1.05115 -0.62394 +H -2.35858 1.25611 0.64960 +H -0.89346 0.67596 1.55090 +H -2.03975 -0.53737 -1.07164 +H 1.55924 -2.12137 -0.17040 +H 0.96800 -1.24866 -1.60425 +H 1.51194 0.03982 1.14945 +H 2.61884 0.12463 -0.23486 +H -0.98399 1.69738 -1.37993 + +15 +-1509.06 +C 1.77095 0.13159 -0.68429 +C 1.76399 -0.12486 0.80089 +C 0.48578 -0.00526 0.05056 +O -0.31891 1.15958 0.25296 +C -1.64758 0.72688 -0.06949 +C -1.63311 -0.77457 0.18413 +O -0.30189 -1.18167 -0.15187 +H 2.05365 1.11847 -1.02812 +H 2.06719 -0.67835 -1.33845 +H 2.05485 -1.10779 1.14868 +H 2.04035 0.68904 1.45912 +H -2.38445 1.25167 0.54426 +H -1.82665 0.95018 -1.12704 +H -2.36711 -1.31087 -0.42120 +H -1.79646 -0.99909 1.24278 + +17 +-1715.65 +C 0.82195 -1.23771 0.51353 +C 1.66494 -0.07641 -0.00473 +O 0.92082 1.02033 -0.51875 +C -0.08756 1.51155 0.35600 +C -1.37845 0.78131 0.13706 +C -1.52010 -0.50903 -0.20768 +C -0.42062 -1.52822 -0.32725 +H 1.45339 -2.13291 0.56176 +H 0.51596 -1.03089 1.54751 +H 2.29712 -0.43157 -0.82538 +H 2.33969 0.28335 0.77983 +H 0.22622 1.48672 1.40594 +H -0.24155 2.56183 0.08715 +H -2.27506 1.39003 0.22897 +H -2.52625 -0.88173 -0.39726 +H -0.83057 -2.48727 0.01542 +H -0.15562 -1.65981 -1.38257 + +17 +-1755.39 +C 2.34228 -1.08131 1.95980 +C 2.91479 -0.51296 0.88787 +C 3.56200 0.85353 0.77525 +C 3.52921 1.65787 2.05445 +C 2.89137 2.82796 2.20289 +C 4.99165 0.70331 0.30781 +C 5.48185 1.22198 -0.82729 +H 1.90816 -2.07417 1.89039 +H 2.28281 -0.58351 2.92164 +H 2.91315 -1.08647 -0.03962 +H 2.99353 1.39598 0.00675 +H 4.07452 1.25199 2.90470 +H 2.33770 3.28262 1.38760 +H 2.91510 3.35645 3.15075 +H 5.65894 0.13137 0.95066 +H 4.86267 1.80428 -1.50233 +H 6.52262 1.07610 -1.09939 + +15 +-1511.16 +C 1.60378 -0.12133 -0.09353 +C 0.72618 -1.17203 0.58719 +O -0.44438 -1.50390 -0.16204 +C -1.42574 -0.55325 -0.18049 +C -1.33492 0.75097 0.11991 +C -0.08369 1.51043 0.42770 +O 0.96638 1.10737 -0.43887 +H 2.00115 -0.53104 -1.02823 +H 2.45931 0.11193 0.54941 +H 1.30785 -2.09504 0.69341 +H 0.44283 -0.87504 1.60522 +H -2.35864 -1.00517 -0.49924 +H -2.24317 1.34617 0.07127 +H 0.20328 1.44052 1.48254 +H -0.26661 2.56988 0.21659 + +17 +-1651.27 +C -1.42239 0.72199 0.16506 +C -1.45442 -0.77277 -0.11990 +O -0.28235 -1.45942 0.30741 +C 0.85286 -1.17594 -0.50673 +C 1.65042 0.02399 0.00495 +O 0.94104 1.23295 0.26191 +C -0.24830 1.44229 -0.48328 +H -2.36007 1.16212 -0.19411 +H -1.37323 0.87088 1.25055 +H -1.63634 -0.96889 -1.18354 +H -2.29633 -1.21436 0.42555 +H 1.50058 -2.05929 -0.47797 +H 0.55604 -1.04398 -1.55416 +H 2.13345 -0.24580 0.94987 +H 2.45044 0.25321 -0.70667 +H -0.44607 2.51988 -0.44401 +H -0.11328 1.18552 -1.54056 + +15 +-1513.69 +C 1.63325 -0.12771 -0.05709 +C 0.71847 -1.16289 0.57310 +O -0.42098 -1.46481 -0.23571 +C -1.42357 -0.53331 -0.15299 +C -1.31660 0.77524 0.11344 +O -0.17284 1.52504 0.21653 +C 0.88866 1.06834 -0.62588 +H 2.21633 -0.58459 -0.86555 +H 2.35112 0.20499 0.70179 +H 1.27758 -2.09662 0.70330 +H 0.40373 -0.86026 1.58141 +H -2.38186 -1.01150 -0.32077 +H -2.18450 1.40666 0.26599 +H 1.59188 1.90177 -0.73754 +H 0.51029 0.86029 -1.63618 + +15 +-1575.75 +C 0.60516 -0.04779 0.17657 +O 1.84518 0.60226 -0.12712 +C 0.65960 1.40977 -0.20639 +C 0.59672 2.54322 0.78085 +C 0.27192 3.74233 -0.07046 +C 0.13081 3.40803 -1.36283 +C 0.33880 1.93237 -1.58034 +H 0.41767 -0.30682 1.21060 +H 0.22592 -0.76082 -0.54408 +H 1.54879 2.68936 1.30078 +H -0.19666 2.37855 1.51725 +H 0.17676 4.74399 0.32397 +H -0.09456 4.10113 -2.16079 +H -0.57783 1.47648 -1.96937 +H 1.15672 1.76087 -2.28735 + +15 +-1490.08 +C 1.05810 0.04867 0.01729 +C 0.75211 0.72709 1.31548 +C -0.36072 0.24453 2.20661 +O 1.01459 -0.06173 2.48198 +C 2.52955 -0.00350 -0.25188 +C 3.31407 -1.27596 -0.07131 +O 2.89121 -0.82883 -1.36732 +H 0.62894 -0.96170 0.00072 +H 0.57111 0.60863 -0.79025 +H 1.02031 1.77496 1.33456 +H -0.99471 -0.56697 1.87019 +H -0.85075 0.96295 2.85203 +H 3.03100 0.94852 -0.15268 +H 2.81878 -2.14404 0.34694 +H 4.36786 -1.19975 0.16520 + +15 +-1581.59 +C 0.25186 1.39311 0.77136 +O 1.20409 0.46862 0.15007 +C 0.40365 -0.31772 -0.76881 +C -0.62173 0.69035 -1.26622 +C -1.09590 0.99927 0.14675 +C -1.41489 -0.40400 0.61790 +C -0.47802 -1.19901 0.07688 +H 0.55213 2.41095 0.50227 +H 0.29082 1.27184 1.85859 +H 0.99933 -0.82247 -1.53010 +H -0.16800 1.56013 -1.75461 +H -1.39292 0.26021 -1.91638 +H -1.90939 1.71764 0.24296 +H -2.18138 -0.68660 1.32288 +H -0.33701 -2.25406 0.24886 + +15 +-1531.76 +C -1.22248 -0.73949 -0.49598 +O -1.15795 0.70200 -0.51928 +C -0.00431 1.01517 0.28043 +C -0.01510 -0.04099 1.36402 +C -0.00269 -1.14006 0.32612 +C 1.23564 -0.73729 -0.46919 +O 1.16805 0.70432 -0.49326 +H -1.20788 -1.12435 -1.52055 +H -2.16128 -1.03145 -0.01281 +H -0.00880 2.05674 0.60921 +H -0.92320 -0.03525 1.97480 +H 0.87913 -0.03332 1.99500 +H -0.00523 -2.17107 0.67928 +H 2.16339 -1.02685 0.03552 +H 1.24405 -1.12175 -1.49256 + +15 +-1569.15 +C 0.81888 -1.28178 0.89525 +C 1.18482 -0.38324 -0.25109 +O 1.07459 1.04993 -0.06345 +C -0.14454 1.59557 0.45374 +C -1.38498 0.82304 0.11875 +C -1.33424 -0.46798 -0.23231 +C -0.07619 -1.20240 -0.31783 +H 1.40492 -2.18300 1.03117 +H 0.49573 -0.83289 1.82589 +H 2.00975 -0.70908 -0.87841 +H -0.04758 1.69482 1.54007 +H -0.23374 2.60496 0.03914 +H -2.33822 1.33526 0.19655 +H -2.25343 -1.00211 -0.45717 +H -0.08024 -2.05013 -0.99435 + +15 +-1473.63 +C -1.65012 0.70570 0.31713 +C -1.53840 -0.70885 -0.42739 +C -0.11865 -0.67320 0.11545 +O 1.18410 -0.92092 -0.43026 +C 1.96332 0.25338 -0.00559 +O 1.01360 1.30235 0.39433 +C -0.22521 0.87361 -0.18597 +H -2.39097 1.38777 -0.10646 +H -1.77224 0.66629 1.40485 +H -1.63498 -0.68523 -1.51850 +H -2.18627 -1.49051 -0.02320 +H -0.09920 -0.94109 1.18453 +H 2.58351 -0.01506 0.85337 +H 2.56272 0.60786 -0.84751 +H -0.21442 1.14355 -1.25522 + +15 +-1499.33 +C -1.01430 0.00006 -1.18317 +C -0.56335 1.02674 -0.10485 +C -1.11805 -0.00020 0.92242 +C -0.56326 -1.02654 -0.10483 +O 0.86980 -1.20764 -0.02485 +C 1.63699 -0.00001 -0.12411 +O 0.86993 1.20753 -0.02474 +H -2.08525 0.00004 -1.41419 +H -0.44407 0.00002 -2.11573 +H -1.07855 1.99059 -0.12734 +H -0.63554 -0.00117 1.90348 +H -2.20573 -0.00007 1.04863 +H -1.07869 -1.99080 -0.12750 +H 2.15224 -0.00003 -1.08918 +H 2.38520 -0.00011 0.67377 + +15 +-1598.57 +C 1.83056 -1.00111 -0.62249 +C 2.68441 -0.44550 0.24971 +C 3.08587 1.00820 0.25270 +C 2.70857 1.66392 1.55709 +C 1.86442 2.69927 1.67634 +C 4.54633 1.10403 0.06599 +C 5.73463 1.18216 -0.09594 +H 1.59088 -2.05821 -0.56631 +H 1.35735 -0.41978 -1.40802 +H 3.13103 -1.07975 1.01375 +H 2.59491 1.52994 -0.57959 +H 3.16296 1.25901 2.46016 +H 1.38303 3.14645 0.81199 +H 1.63987 3.12210 2.65059 +H 6.78783 1.24943 -0.24222 + +15 +-1577.22 +C 1.70057 -0.50988 0.27566 +O 0.78739 -1.62468 0.14402 +C -0.11384 -0.82880 -0.66089 +C -1.43092 -0.55206 -0.06150 +C -1.44045 0.66049 0.50075 +C -0.13560 1.38471 0.36530 +C 0.74053 0.43651 -0.45327 +H 2.64021 -0.70918 -0.24892 +H 1.90864 -0.27413 1.32413 +H -0.16290 -1.19959 -1.68986 +H -2.25569 -1.24891 -0.07363 +H -2.29553 1.08443 1.01181 +H 0.29712 1.59967 1.34649 +H -0.28758 2.32970 -0.16656 +H 1.14679 0.87339 -1.37119 + +15 +-1577.68 +C 0.88343 -1.32170 0.70666 +O 1.58938 -0.06480 0.84856 +C 0.78052 0.54171 -0.19111 +C -0.22952 1.55592 0.35267 +C -1.53069 0.80366 0.35679 +C -1.41518 -0.46378 -0.05692 +C -0.00951 -0.76161 -0.40449 +H 1.55927 -2.12427 0.39683 +H 0.38608 -1.60529 1.63952 +H 1.39044 0.88033 -1.03430 +H 0.03036 1.89479 1.36031 +H -0.30339 2.42514 -0.30796 +H -2.46211 1.25655 0.67125 +H -2.22539 -1.17614 -0.12909 +H 0.12119 -1.22769 -1.38520 + +13 +-1373.74 +C 1.67253 -0.32974 0.05160 +O 0.89729 -1.54422 0.22778 +C -0.17445 -1.01213 -0.58308 +C -1.37358 -0.53731 0.12040 +C -1.29522 0.79033 0.23885 +O -0.17173 1.42757 -0.27496 +C 0.58787 0.30506 -0.82281 +H 2.62063 -0.53059 -0.45596 +H 1.86304 0.16528 1.00857 +H -0.36916 -1.62170 -1.47025 +H -2.17272 -1.16506 0.48058 +H -2.00207 1.45870 0.70571 +H 0.88497 0.48867 -1.86019 + +15 +-1525.84 +C -1.18496 -0.71930 -0.51944 +O -1.21246 0.73440 -0.46073 +C -0.04460 1.07865 0.32943 +C 1.19712 0.72172 -0.49097 +O 1.22385 -0.73249 -0.43512 +C 0.03753 -1.07835 0.32900 +C -0.01527 -0.00140 1.38653 +H -1.09115 -1.02520 -1.56538 +H -2.11942 -1.09206 -0.09022 +H -0.09669 2.11422 0.67054 +H 2.12165 1.09321 -0.03993 +H 1.12694 1.02950 -1.53779 +H 0.08231 -2.11427 0.66780 +H -0.92274 -0.04862 1.99571 +H 0.87807 0.04528 2.01624 + +11 +-1200.23 +C 2.31130 0.09875 0.49267 +O 1.26089 0.78852 -0.25041 +C 2.14569 1.71872 -0.65330 +C 2.20091 3.07639 -0.60472 +O 3.34508 3.40978 0.09777 +C 3.89651 2.23399 0.57063 +C 3.18965 1.18837 0.05905 +H 2.51851 -0.88414 0.05916 +H 2.11734 0.01760 1.56539 +H 1.52656 3.89376 -0.81235 +H 4.66291 2.35669 1.32271 + +13 +-1378.2 +C 0.38467 1.43402 0.51458 +O 1.33237 0.33342 0.32685 +C 0.64250 -0.50885 -0.61955 +O -0.16648 0.39639 -1.39854 +C -0.84938 0.95361 -0.25291 +C -1.38011 -0.30787 0.36771 +C -0.42697 -1.22521 0.14571 +H 0.83097 2.32264 0.05762 +H 0.21586 1.60013 1.58213 +H 1.30436 -1.12437 -1.23158 +H -1.59226 1.70178 -0.53167 +H -2.28909 -0.42198 0.93365 +H -0.39317 -2.24457 0.48959 + +15 +-1488.77 +C 0.79488 1.04266 -0.51922 +O -0.28896 0.29050 0.04839 +C 0.94954 -0.40083 -0.13588 +C 1.61277 -0.88497 1.11892 +C 1.31244 -0.27154 2.49748 +O 1.27364 -1.59056 3.10347 +C 1.12962 -2.18189 1.78471 +H 0.72933 1.29245 -1.57097 +H 1.25661 1.80213 0.09876 +H 1.01071 -1.14331 -0.92123 +H 2.69753 -0.92056 0.93854 +H 0.35170 0.23919 2.61421 +H 2.11191 0.34665 2.91461 +H 1.78392 -3.04769 1.65029 +H 0.09017 -2.46720 1.59209 + +17 +-1710.18 +C -0.87706 0.00094 -1.15057 +C -0.59178 1.04204 -0.02452 +C -1.24263 -0.00148 0.92454 +C -0.59211 -1.04351 -0.02753 +C 0.89791 -1.20250 0.27121 +O 1.61069 -0.00146 -0.05477 +C 0.89869 1.19926 0.27424 +H -1.90921 0.00167 -1.52083 +H -0.19955 0.00180 -2.00890 +H -1.12728 1.99249 -0.09957 +H -0.90454 -0.00314 1.96459 +H -2.33953 -0.00143 0.91731 +H -1.12833 -1.99336 -0.10466 +H 1.07179 -1.44915 1.32407 +H 1.32533 -2.00627 -0.33646 +H 1.32655 2.00490 -0.33115 +H 1.07262 1.44346 1.32801 + +15 +-1505.37 +C -1.24154 -0.00116 0.98637 +C -0.60217 -1.00253 0.00375 +C 0.88824 -1.21326 0.27234 +O 1.64689 -0.00059 0.11703 +C 0.88842 1.21171 0.27618 +C -0.60116 1.00277 0.00782 +O -0.79897 0.00116 -1.06461 +H -0.86518 -0.00320 2.01186 +H -2.33540 -0.00134 0.99064 +H -1.18241 -1.91395 -0.16573 +H 1.05145 -1.59480 1.28605 +H 1.30243 -1.94520 -0.42854 +H 1.30325 1.94517 -0.42259 +H 1.05226 1.58987 1.29056 +H -1.18166 1.91431 -0.15970 + +15 +-1506.06 +C -1.61335 0.86402 0.49203 +C -1.12066 -0.35850 -0.23627 +C -0.21508 -1.36283 0.38332 +O 1.04427 -1.25008 -0.27173 +C 1.67659 -0.00947 0.04622 +O 0.82625 1.13869 0.13034 +C -0.46859 0.97132 -0.47648 +H -2.56514 1.28463 0.19194 +H -1.39824 0.96477 1.54916 +H -1.71161 -0.76958 -1.04417 +H -0.09708 -1.22477 1.46461 +H -0.59842 -2.37346 0.21392 +H 2.19187 -0.11713 1.00656 +H 2.43442 0.18402 -0.71837 +H -0.64713 1.45824 -1.42873 + +13 +-1439.08 +C 1.78959 -0.63728 1.26196 +C 2.43746 -0.08594 0.22362 +C 3.09793 1.27371 0.13147 +C 2.78817 2.15014 1.27928 +C 2.54167 2.87769 2.20377 +C 4.55083 1.07819 -0.04943 +C 5.73232 0.92304 -0.19949 +H 1.36022 -1.63122 1.18008 +H 1.67649 -0.12825 2.21394 +H 2.50206 -0.67590 -0.69061 +H 2.70225 1.76049 -0.77039 +H 2.32671 3.52148 3.02406 +H 6.78110 0.78511 -0.32622 + +15 +-1508.99 +C 1.82285 0.06254 -0.71162 +C 1.85646 -0.08789 0.78508 +C 0.54151 0.02438 0.06920 +C -0.34843 1.20413 0.21499 +O -1.67091 0.70716 -0.02431 +C -1.60167 -0.71476 0.13794 +O -0.25623 -1.15607 -0.01832 +H 2.14722 1.00571 -1.13311 +H 2.07209 -0.80340 -1.31534 +H 2.12762 -1.05539 1.19152 +H 2.19934 0.75440 1.37317 +H -0.31397 1.61882 1.22773 +H -0.13690 1.99610 -0.50800 +H -2.24049 -1.19452 -0.60785 +H -1.95084 -0.97700 1.14126 + +15 +-1470.39 +C -1.75065 0.65996 0.21687 +O -1.55984 -0.70280 -0.37441 +C -0.23937 -0.62089 0.22751 +C 1.03746 -0.97210 -0.46841 +O 1.94772 0.04395 0.02648 +C 1.10787 1.09137 0.58713 +C -0.24116 0.89237 -0.05267 +H -2.43484 1.25916 -0.38863 +H -2.08697 0.61675 1.25854 +H -0.26721 -0.94997 1.27809 +H 1.42039 -1.95868 -0.19464 +H 0.98393 -0.89213 -1.55934 +H 1.09415 0.98834 1.67860 +H 1.55109 2.05891 0.33444 +H -0.13861 1.18940 -1.11104 + +15 +-1578.53 +C 0.84267 -1.12667 0.91098 +C 1.09270 -0.38336 -0.37548 +C 0.88945 1.09768 -0.51768 +O -0.33442 1.62433 0.03879 +C -1.43453 0.81025 -0.01818 +C -1.38677 -0.51926 -0.16268 +C -0.12702 -1.25163 -0.24183 +H 1.47017 -1.98195 1.13446 +H 0.54987 -0.55936 1.78790 +H 1.90739 -0.73349 -0.99823 +H 1.71982 1.63110 -0.04333 +H 0.89890 1.36140 -1.58216 +H -2.34763 1.37005 0.13149 +H -2.31202 -1.08814 -0.17214 +H -0.14890 -2.18389 -0.79356 + +13 +-1374.43 +C 0.72670 -1.24074 0.49442 +O -0.63614 -1.55682 0.13157 +C -1.53834 -0.54269 -0.01246 +C -1.23891 0.75921 -0.04207 +C 0.13132 1.24330 0.04750 +O 1.15132 0.79517 -0.86276 +C 1.13265 0.19772 0.43990 +H 1.38525 -1.84123 -0.14375 +H 0.85923 -1.60282 1.52130 +H -2.54141 -0.93012 -0.13595 +H -2.03205 1.48779 -0.17851 +H 0.24684 2.23700 0.46317 +H 1.94303 0.44458 1.10956 + +15 +-1575.41 +C 1.03422 1.12909 -0.44484 +O -0.12771 1.54491 0.26643 +C -1.27088 0.87430 -0.04386 +C -1.45799 -0.44502 -0.16218 +C -0.51322 -1.58631 0.06330 +C 0.94474 -1.30097 0.25131 +C 1.61198 -0.15903 0.04033 +H 1.78073 1.91581 -0.28121 +H 0.84934 1.10473 -1.52829 +H -2.09548 1.57550 -0.11286 +H -2.47532 -0.76527 -0.38511 +H -0.61168 -2.28469 -0.77792 +H -0.86428 -2.12289 0.95347 +H 1.52706 -2.16337 0.57807 +H 2.68866 -0.15649 0.19809 + +15 +-1576.36 +C -0.46173 1.44140 -0.47335 +O -1.27535 0.55846 0.28265 +C -1.33085 -0.75685 -0.24718 +C -0.22339 -1.58322 0.31941 +C 1.05589 -1.20787 0.44810 +C 1.63799 0.02544 -0.02078 +C 1.00607 1.13836 -0.42024 +H -0.61368 2.43927 -0.04687 +H -0.80855 1.48412 -1.51232 +H -1.33402 -0.77117 -1.34254 +H -2.28223 -1.18561 0.08386 +H -0.50870 -2.56945 0.67996 +H 1.75709 -1.90625 0.90229 +H 2.72847 0.02095 -0.05304 +H 1.63227 1.96170 -0.76448 + +13 +-1385.24 +C -1.32232 0.64559 0.20432 +O -1.41657 -0.76366 0.00031 +C -0.33192 -1.47929 0.41361 +C 0.94330 -1.08794 0.51663 +C 1.50781 0.16317 0.07543 +C 0.86367 1.19002 -0.49484 +O -0.47441 1.36356 -0.69034 +H -2.33134 1.03920 0.03995 +H -1.08249 0.88023 1.25220 +H -0.63575 -2.49638 0.63784 +H 1.67002 -1.81941 0.86695 +H 2.59440 0.21686 0.12616 +H 1.40044 2.03173 -0.91858 + +15 +-1514.13 +C 1.58538 -0.15420 -0.07776 +O 0.74193 -1.16043 0.46095 +C -0.34130 -1.49065 -0.39979 +C -1.48035 -0.52713 -0.22661 +C -1.36588 0.75119 0.17482 +C -0.06785 1.46876 0.40339 +O 0.91186 1.01350 -0.52369 +H 2.14873 -0.56725 -0.92099 +H 2.31203 0.12875 0.69084 +H -0.68824 -2.48270 -0.09042 +H -0.02563 -1.56430 -1.44641 +H -2.47201 -0.92707 -0.42010 +H -2.26746 1.34127 0.31341 +H 0.27197 1.38360 1.44257 +H -0.22237 2.53280 0.19442 + +13 +-1372.16 +C 1.05146 1.10834 -0.45465 +O -0.14296 1.57371 0.16714 +C -1.25885 0.80777 0.00473 +C -1.37490 -0.49976 -0.26454 +O -0.41759 -1.47622 -0.36586 +C 0.84899 -1.30079 0.12536 +C 1.55494 -0.16614 0.12983 +H 1.80832 1.88522 -0.29887 +H 0.91208 1.02665 -1.54005 +H -2.13662 1.42686 0.15374 +H -2.34846 -0.95960 -0.39313 +H 1.24232 -2.24271 0.48694 +H 2.56559 -0.17065 0.52401 + +17 +-1713.77 +C 1.48449 -0.20439 -0.42515 +C 2.85742 0.04594 0.08953 +C 3.66311 -1.05248 0.71232 +C 4.06999 -0.47313 -0.62079 +C 5.05753 0.64601 -0.67676 +C 4.23652 1.88089 -0.30140 +O 3.12752 1.40951 0.48992 +H 1.15706 0.61809 -1.07169 +H 0.77683 -0.28458 0.40805 +H 1.42851 -1.13209 -1.00777 +H 3.24759 -2.05342 0.72354 +H 4.24842 -0.81187 1.59241 +H 3.96181 -1.04751 -1.52680 +H 5.85557 0.48040 0.05497 +H 5.51872 0.75916 -1.66201 +H 4.81925 2.61040 0.26841 +H 3.82745 2.36756 -1.19421 + +13 +-1447.48 +C 0.96435 -0.03523 0.00001 +C 2.30160 -0.00816 0.00000 +C 3.01704 1.21763 0.00000 +C 3.61212 2.24834 0.00000 +C 4.33412 3.49888 0.00000 +C 3.73089 4.81085 0.00000 +C 3.23371 5.89218 0.00000 +H 0.42981 -0.97931 0.00001 +H 0.37492 0.87700 0.00001 +H 2.86812 -0.93348 -0.00000 +H 5.01269 3.46734 -0.86488 +H 5.01269 3.46734 0.86488 +H 2.78467 6.85870 -0.00000 + +15 +-1575.58 +C 1.44998 0.13648 0.52211 +C 2.72951 -0.10260 -0.19927 +C 3.47521 1.01931 -0.87031 +C 4.06397 0.38566 0.36606 +C 4.89049 -0.81260 0.25057 +C 4.21151 -1.80268 -0.33265 +O 2.91012 -1.47337 -0.70547 +H 1.39859 1.14907 0.93507 +H 1.33867 -0.57220 1.34871 +H 0.60324 0.00434 -0.15839 +H 3.08327 2.02555 -0.77980 +H 3.93787 0.82132 -1.83065 +H 4.06338 0.92071 1.30575 +H 5.91240 -0.87539 0.59582 +H 4.51899 -2.80445 -0.57358 + +15 +-1507.13 +C 1.37185 -0.26277 -0.31545 +C 2.78887 0.05856 -0.00387 +C 3.72463 -0.97021 0.56377 +C 3.91813 -0.46721 -0.84060 +O 4.84878 0.61793 -1.02911 +C 4.26836 1.78832 -0.42802 +O 3.06863 1.44249 0.28478 +H 0.92708 0.51868 -0.94068 +H 0.78847 -0.33360 0.60828 +H 1.27786 -1.21435 -0.84936 +H 3.36071 -1.98263 0.69062 +H 4.42989 -0.65814 1.32451 +H 3.70838 -1.13225 -1.66792 +H 4.98683 2.22760 0.26901 +H 4.02134 2.50663 -1.21488 + +17 +-1720.63 +C 1.46398 0.31869 -0.24430 +C 2.81317 -0.17901 0.11276 +C 3.05144 -1.62357 0.42460 +C 4.27298 -1.98483 -0.43508 +C 5.09452 -0.69165 -0.53847 +C 4.06483 0.39297 -0.47099 +O 3.62859 0.74508 0.84589 +H 1.47650 1.38459 -0.49795 +H 0.77175 0.17961 0.59274 +H 1.06944 -0.22684 -1.10807 +H 2.19721 -2.25872 0.16916 +H 3.27327 -1.75579 1.48964 +H 4.84826 -2.81826 -0.02198 +H 3.93273 -2.27442 -1.43729 +H 5.79644 -0.60797 0.29807 +H 5.66230 -0.65994 -1.47343 +H 4.04487 1.11534 -1.26913 + +15 +-1574.88 +C 1.44624 0.39933 -0.24502 +C 2.68085 -0.22573 0.28684 +C 2.86112 -1.72688 0.27157 +C 4.32271 -1.94136 -0.06049 +C 4.94707 -0.75407 -0.15073 +C 4.05893 0.38962 0.11231 +O 3.32056 0.50225 1.34081 +H 1.52537 1.49132 -0.27717 +H 0.58891 0.14134 0.38458 +H 1.24237 0.04847 -1.26179 +H 2.23831 -2.19104 -0.50024 +H 2.61293 -2.16468 1.24355 +H 4.78300 -2.90853 -0.19400 +H 5.99943 -0.62909 -0.36843 +H 4.17105 1.26576 -0.51284 + +17 +-1711.57 +C 1.07285 -0.07792 -0.00383 +C 2.55360 0.14247 -0.07612 +C 3.45194 -0.57630 -1.12443 +C 4.45349 -0.27764 0.02761 +C 4.56996 1.23738 0.11154 +C 3.07857 1.57207 0.03313 +O 3.32326 -0.63740 0.94758 +H 0.65517 0.33993 0.91790 +H 0.82827 -1.14502 -0.02644 +H 0.56522 0.39755 -0.84912 +H 3.62023 -0.06055 -2.07288 +H 3.23304 -1.63371 -1.30069 +H 5.32681 -0.92058 0.13375 +H 5.01266 1.56616 1.05635 +H 5.13536 1.66230 -0.72302 +H 2.83566 2.17967 -0.84380 +H 2.73006 2.07882 0.93826 + +17 +-1705.85 +C 1.08694 0.00798 -0.02872 +C 2.58318 0.07702 0.00754 +C 3.46604 -0.63409 -1.09053 +C 4.54145 -0.32499 0.01014 +C 3.42308 -0.82961 0.98934 +C 4.51155 1.20496 0.15331 +O 3.09283 1.43148 0.14602 +H 0.65188 0.43567 0.88036 +H 0.73957 -1.02724 -0.10965 +H 0.68911 0.56143 -0.88550 +H 3.57945 -0.09906 -2.03797 +H 3.25561 -1.68993 -1.29356 +H 5.49442 -0.84957 -0.01967 +H 3.20868 -1.90394 0.98276 +H 3.49570 -0.48131 2.02368 +H 4.93943 1.54711 1.09973 +H 4.97598 1.71620 -0.69445 + +15 +-1547.79 +C 1.02871 0.11271 -0.56752 +C 2.15794 -0.04993 0.40283 +C 2.47840 -1.42004 1.13302 +C 3.84045 -0.61922 1.17215 +O 3.49887 -0.31092 -0.28083 +C 3.57290 0.62462 1.94105 +C 2.40700 1.02277 1.41125 +H 0.06357 0.12663 -0.05015 +H 1.00413 -0.71180 -1.28819 +H 1.12092 1.04500 -1.13493 +H 2.46432 -2.31999 0.51089 +H 1.98181 -1.60527 2.08908 +H 4.78212 -1.15127 1.30253 +H 4.17435 1.08580 2.70469 +H 1.81383 1.89273 1.63306 + +17 +-1711.75 +C 1.37070 -0.25290 -0.32731 +C 2.78182 0.05629 0.05290 +C 3.67387 -1.05434 0.56359 +C 3.92529 -0.44708 -0.78089 +O 4.91311 0.60864 -0.86784 +C 4.27016 1.84046 -0.49747 +C 3.11942 1.46699 0.43954 +H 0.94492 0.55008 -0.93618 +H 0.75641 -0.36484 0.57011 +H 1.29940 -1.17972 -0.90372 +H 3.28013 -2.06393 0.59383 +H 4.38054 -0.84027 1.35741 +H 3.72499 -1.04142 -1.66412 +H 4.99266 2.50988 -0.02142 +H 3.89514 2.31056 -1.41357 +H 3.45205 1.50069 1.48418 +H 2.28542 2.16834 0.33374 + +17 +-1713.33 +C 1.48549 -0.15104 -0.43730 +C 2.84832 0.06910 0.13498 +C 3.62699 -1.12123 0.64934 +C 4.05691 -0.39507 -0.59706 +C 5.05092 0.71254 -0.54588 +O 4.35180 1.87195 -0.06395 +C 3.17174 1.44244 0.64008 +H 1.19246 0.68141 -1.08823 +H 0.74702 -0.23121 0.36892 +H 1.43506 -1.07099 -1.03274 +H 3.19913 -2.11113 0.53502 +H 4.21907 -1.00356 1.55039 +H 3.95994 -0.86811 -1.56245 +H 5.87599 0.48753 0.13788 +H 5.46117 0.94230 -1.53314 +H 3.38700 1.43806 1.71418 +H 2.37806 2.16991 0.44662 + +17 +-1703.44 +C 1.02735 -0.05734 -0.05121 +C 2.52096 0.06260 -0.00794 +C 3.42861 -0.63113 -1.09032 +C 4.48962 -0.26657 0.01112 +C 3.38191 -0.79438 0.99257 +O 4.50960 1.17956 0.12572 +C 3.10507 1.48686 0.11606 +H 0.57179 0.35552 0.85506 +H 0.71639 -1.10426 -0.13214 +H 0.61319 0.47975 -0.91104 +H 3.53045 -0.10777 -2.04486 +H 3.25441 -1.69628 -1.27701 +H 5.46998 -0.74187 -0.00405 +H 3.20315 -1.87503 1.00381 +H 3.43892 -0.42617 2.02165 +H 2.86963 2.11812 -0.74567 +H 2.82731 1.97870 1.05287 + +17 +-1764.37 +C 1.56776 0.95452 1.78882 +C 2.19128 0.75117 0.62199 +C 3.11215 1.74117 -0.03128 +C 4.48438 1.16499 -0.23049 +C 5.59175 1.64793 0.35407 +C 6.90077 1.08382 0.13217 +C 8.00715 1.55483 0.72028 +H 0.90945 0.19846 2.20632 +H 1.70020 1.87153 2.35497 +H 2.02037 -0.18452 0.09304 +H 3.16024 2.66890 0.55240 +H 2.70048 2.01063 -1.01098 +H 4.55339 0.31523 -0.90599 +H 5.51944 2.49894 1.02802 +H 6.98346 0.23702 -0.54621 +H 7.98386 2.39496 1.40659 +H 8.97185 1.09835 0.52311 + +15 +-1513.21 +C 1.49111 0.22130 -0.28898 +C 2.84965 -0.19336 0.13186 +C 3.14655 -1.59553 0.52445 +O 4.37791 -1.95362 -0.13831 +C 5.09045 -0.73918 -0.44965 +C 4.08036 0.34957 -0.47999 +O 3.62139 0.82143 0.79305 +H 1.46520 1.26904 -0.60512 +H 0.78434 0.10123 0.53787 +H 1.14405 -0.39120 -1.12688 +H 2.37325 -2.29866 0.20122 +H 3.28751 -1.69490 1.60557 +H 5.84996 -0.56890 0.32152 +H 5.58545 -0.86893 -1.41578 +H 4.05634 0.98313 -1.34851 + +17 +-1707.74 +C 1.02688 0.00423 0.03030 +C 2.54320 -0.00134 -0.02220 +C 3.24550 -0.94921 -1.04600 +C 4.74255 -0.75110 -0.84676 +C 4.74953 0.77858 -0.80292 +C 3.25405 1.00097 -0.98685 +O 2.86066 0.05966 -2.08396 +H 0.66978 0.85201 0.62432 +H 0.65854 -0.91358 0.50047 +H 0.57338 0.07741 -0.96320 +H 2.95918 -0.03655 0.99260 +H 2.82462 -1.94002 -1.21725 +H 5.10506 -1.19559 0.08475 +H 5.32636 -1.13845 -1.68690 +H 5.33469 1.20766 -1.62178 +H 5.11843 1.16643 0.15113 +H 2.84153 2.00371 -1.09884 + +17 +-1709.71 +C 0.79349 0.10340 -0.07235 +C 2.25872 0.00378 0.18091 +C 3.17161 -0.91455 -0.60339 +C 2.78582 -1.48934 -1.92694 +C 2.97121 -0.33085 -2.90647 +O 2.85693 0.87914 -2.13482 +C 3.26041 0.57525 -0.77786 +H 0.40433 1.03087 0.35974 +H 0.27511 -0.73398 0.40525 +H 0.53610 0.09915 -1.13522 +H 2.47133 0.11358 1.23976 +H 3.98079 -1.42699 -0.10445 +H 3.40516 -2.34558 -2.21059 +H 1.74376 -1.82522 -1.91379 +H 3.97073 -0.34950 -3.35448 +H 2.22269 -0.33707 -3.70339 +H 4.12106 1.09466 -0.37275 + +17 +-1700.64 +C 0.97824 0.00210 0.06070 +C 2.49135 0.02774 -0.07569 +C 3.23115 1.05671 -1.01745 +C 2.82723 0.07075 -2.16813 +C 3.27271 -0.93980 -1.05388 +O 4.68778 -0.69818 -0.82903 +C 4.72364 0.74284 -0.79645 +H 0.64446 0.83194 0.69241 +H 0.65888 -0.92891 0.53906 +H 0.44883 0.08434 -0.89086 +H 2.90331 0.01103 0.94455 +H 2.89295 2.09046 -1.05486 +H 3.45659 0.09800 -3.06360 +H 1.78311 0.05250 -2.48752 +H 2.99052 -1.99028 -1.12464 +H 5.35747 1.11769 -1.60511 +H 5.08659 1.08457 0.17694 + +17 +-1710.69 +C 0.76597 0.01900 0.09739 +C 2.25620 0.02067 0.16163 +C 3.10622 -0.84250 -0.74146 +C 2.63686 -1.42366 -2.02966 +O 2.65799 -0.36284 -2.99887 +C 2.65066 0.89840 -2.31020 +C 3.11447 0.63564 -0.91966 +H 0.37685 0.95744 0.50615 +H 0.36930 -0.80187 0.70143 +H 0.37492 -0.09113 -0.91715 +H 2.59420 0.14174 1.18616 +H 3.98852 -1.32295 -0.34253 +H 3.29977 -2.21991 -2.38082 +H 1.62098 -1.82383 -1.96134 +H 3.32316 1.57979 -2.83985 +H 1.63998 1.31596 -2.34142 +H 4.00197 1.18751 -0.64489 + +15 +-1543.54 +C 0.90394 -0.17850 -0.00151 +C 2.37180 0.15388 0.17052 +C 3.50179 -0.69057 -0.56545 +O 4.36309 0.52930 -0.22975 +C 3.10174 1.19173 -0.78936 +C 2.96395 0.68950 -2.18194 +C 3.24092 -0.61230 -2.02686 +H 0.28344 0.65168 0.35068 +H 0.64425 -1.06336 0.58870 +H 0.62935 -0.38098 -1.04042 +H 2.57963 0.32671 1.23722 +H 3.86740 -1.61631 -0.12258 +H 3.04369 2.26010 -0.58375 +H 2.72464 1.24096 -3.07478 +H 3.28598 -1.39808 -2.76078 + +15 +-1572.06 +C 1.04098 0.02193 0.64076 +C 2.40687 -0.02145 0.04792 +C 2.69027 0.70688 -1.23922 +O 4.07364 1.13617 -1.50827 +C 4.75496 -0.05172 -1.76040 +C 4.02517 -1.15670 -1.59729 +C 2.65886 -0.82310 -1.20532 +H 0.90938 0.94353 1.21612 +H 0.89757 -0.82601 1.31761 +H 0.25828 -0.01695 -0.12401 +H 3.17138 -0.00539 0.81674 +H 1.88836 1.22910 -1.74636 +H 5.78829 0.06014 -2.03677 +H 4.38289 -2.16699 -1.73440 +H 1.84689 -1.32178 -1.71696 + +15 +-1503.32 +C 0.84928 -0.03178 -0.19889 +C 2.29597 0.00799 0.15251 +C 3.32038 -0.84371 -0.54813 +O 2.98618 -1.43087 -1.82206 +C 2.96112 -0.36795 -2.78696 +O 2.99520 0.90288 -2.11829 +C 3.32610 0.65010 -0.73723 +H 0.36564 0.89763 0.11658 +H 0.36266 -0.85918 0.32632 +H 0.66269 -0.15887 -1.26774 +H 2.42370 0.14267 1.22267 +H 4.11189 -1.29263 0.03955 +H 3.83725 -0.45357 -3.43657 +H 2.04681 -0.43979 -3.38230 +H 4.12120 1.22547 -0.28016 + +17 +-1693.77 +C 1.01220 0.03402 -0.04524 +C 2.49794 -0.08460 -0.05072 +C 3.19824 -0.78422 -1.17870 +C 3.32384 0.71736 -1.03578 +C 4.61640 1.40446 -0.62067 +C 5.98492 0.99221 -1.10442 +O 5.28925 2.09395 -1.69044 +H 0.70619 0.89299 0.55994 +H 0.56458 -0.86562 0.38847 +H 0.60462 0.16487 -1.05311 +H 2.89154 -0.22591 0.94978 +H 2.60985 -1.16081 -2.00786 +H 4.05367 -1.40269 -0.93296 +H 2.75231 1.29827 -1.76180 +H 4.57595 1.93421 0.32752 +H 6.08009 0.09008 -1.69457 +H 6.83816 1.21465 -0.47624 + +17 +-1693.59 +C 0.82506 -0.13750 -0.49634 +C 2.25791 -0.01065 -0.02460 +C 3.30226 -0.69517 -0.89264 +C 3.18717 0.79801 -0.91562 +C 2.46172 0.03763 1.50645 +C 1.70067 0.96357 2.42317 +O 1.36307 -0.42342 2.31000 +H 0.75397 -0.17029 -1.58947 +H 0.22985 0.71502 -0.15400 +H 0.37457 -1.05713 -0.10887 +H 2.97253 -1.24675 -1.76640 +H 4.16878 -1.13265 -0.40851 +H 3.97706 1.37430 -0.44659 +H 2.78071 1.26331 -1.80695 +H 3.45453 -0.24341 1.85090 +H 1.02102 1.68473 1.98873 +H 2.18022 1.28771 3.33788 + +15 +-1606.49 +C 1.32016 -0.24239 0.89976 +C 2.20804 -0.08541 -0.09105 +C 3.19169 1.04499 -0.17582 +C 4.60393 0.54025 -0.14350 +C 5.48747 0.72443 -1.13491 +C 6.81815 0.23466 -1.04254 +C 7.94278 -0.17392 -0.96960 +H 0.63117 -1.08159 0.89951 +H 1.26001 0.45498 1.72960 +H 2.22465 -0.81088 -0.90234 +H 3.05387 1.74602 0.65614 +H 2.99615 1.60746 -1.09664 +H 4.90573 0.00761 0.75682 +H 5.20863 1.25753 -2.03889 +H 8.94265 -0.53710 -0.90341 + +19 +-1846.72 +C 0.83339 -0.56860 -0.19079 +C 2.31025 -0.63833 -0.38294 +C 2.92052 -0.34650 -1.72895 +C 3.09899 0.63224 -0.59308 +C 4.45651 0.81122 0.02929 +C 4.36793 1.34985 1.45558 +O 3.94451 0.33376 2.35825 +H 0.60314 -0.26816 0.83609 +H 0.38342 -1.54983 -0.36865 +H 0.36342 0.15043 -0.86963 +H 2.75492 -1.43609 0.20224 +H 2.26713 -0.06222 -2.54620 +H 3.76861 -0.94810 -2.03793 +H 2.56049 1.57180 -0.66940 +H 5.01626 1.52499 -0.58557 +H 5.00699 -0.13662 0.02484 +H 3.67537 2.19453 1.53178 +H 5.35540 1.68537 1.78695 +H 3.06268 0.04476 2.06712 + +19 +-1847.67 +C 1.10840 0.00912 -0.10882 +C 2.59898 0.06364 -0.11853 +C 3.37615 -0.56017 -1.24725 +C 3.38642 0.94877 -1.07822 +C 2.64917 1.78385 -2.09750 +C 4.64056 1.60100 -0.54323 +O 5.61061 1.68519 -1.57723 +H 0.70194 0.91375 0.35320 +H 0.77250 -0.85111 0.47864 +H 0.68123 -0.08944 -1.11084 +H 2.98989 -0.05806 0.88726 +H 2.82901 -0.98396 -2.08305 +H 4.26689 -1.12324 -0.98951 +H 1.83340 1.23504 -2.57708 +H 3.32727 2.10986 -2.89210 +H 2.22702 2.67391 -1.62072 +H 5.07720 1.03577 0.28659 +H 4.42617 2.61317 -0.18467 +H 5.70381 0.79005 -1.94455 + +17 +-1720.34 +C 1.11554 -0.10265 0.04060 +C 2.58400 -0.28453 -0.14028 +C 3.14249 -0.62106 -1.49452 +C 3.38746 0.74878 -0.89943 +C 4.76528 1.12331 -0.48528 +C 4.97182 1.41608 0.97230 +O 5.66315 1.18193 -1.31640 +H 0.92027 0.53073 0.91138 +H 0.63411 -1.07103 0.20810 +H 0.64699 0.36419 -0.83205 +H 3.03250 -0.77592 0.71591 +H 2.46861 -0.68723 -2.34116 +H 3.97772 -1.31180 -1.54763 +H 2.84959 1.56751 -1.36813 +H 4.09437 1.92014 1.38595 +H 5.83452 2.07726 1.09082 +H 5.15319 0.48250 1.51006 + +17 +-1715.58 +C 0.92068 -0.41820 0.00212 +C 2.38138 -0.45938 -0.29274 +C 2.88077 -0.24137 -1.69758 +C 3.11414 0.81423 -0.64357 +C 4.48638 1.05501 -0.08944 +C 5.18158 2.26680 -0.66292 +O 4.68767 3.05064 -1.46679 +H 0.75650 -0.11800 1.04104 +H 0.47963 -1.40873 -0.14131 +H 0.39014 0.28808 -0.64413 +H 2.89176 -1.19916 0.31441 +H 2.16165 -0.01947 -2.47935 +H 3.71929 -0.83995 -2.03635 +H 2.52989 1.72776 -0.70152 +H 5.13795 0.19209 -0.26419 +H 4.41701 1.20657 0.99376 +H 6.20662 2.43186 -0.28599 + +15 +-1541.15 +C 0.99754 0.03834 -0.12757 +C 2.48234 0.01669 0.01663 +C 3.32746 -0.72194 -0.98745 +C 3.34441 0.79110 -0.95906 +C 4.53231 1.57353 -0.52451 +O 5.26321 1.02974 0.47493 +O 4.81270 2.63784 -1.04990 +H 0.58454 0.92011 0.37206 +H 0.56206 -0.85212 0.33637 +H 0.68455 0.06311 -1.17656 +H 2.76830 -0.01710 1.06102 +H 2.83604 -1.19756 -1.83136 +H 4.19287 -1.27408 -0.64131 +H 2.82486 1.27876 -1.78173 +H 4.91114 0.18027 0.79101 + +17 +-1696.44 +C 0.47680 0.39672 -0.28793 +C 1.72140 -0.41315 -0.17578 +C 2.33550 -1.04192 -1.39556 +C 3.02128 0.11990 -0.72295 +O 4.21326 -0.22235 0.01289 +C 4.50919 0.70330 0.97966 +C 5.57896 0.57894 1.76643 +H 0.42127 1.11630 0.53505 +H -0.40191 -0.25345 -0.23200 +H 0.42948 0.95293 -1.23008 +H 1.75501 -0.97434 0.75134 +H 1.87836 -0.86572 -2.36178 +H 2.78319 -2.02355 -1.29014 +H 3.01691 1.05661 -1.27385 +H 3.81583 1.52943 1.06090 +H 6.25106 -0.26586 1.65945 +H 5.79917 1.31628 2.52962 + +17 +-1647.58 +C 1.04635 0.07848 -0.09270 +C 2.53441 -0.00360 -0.06419 +C 3.28469 -0.70092 -1.17116 +C 3.39210 0.79574 -1.01409 +O 2.71274 1.59285 -2.00458 +C 4.67259 1.41481 -0.52578 +O 5.45278 1.80873 -1.64987 +H 0.71026 0.98500 0.41950 +H 0.61522 -0.78393 0.42528 +H 0.64575 0.09100 -1.11092 +H 2.89799 -0.13675 0.94953 +H 2.72697 -1.10076 -2.00918 +H 4.14296 -1.30619 -0.89923 +H 2.17409 1.04720 -2.60326 +H 5.26418 0.72261 0.08078 +H 4.45912 2.30548 0.07340 +H 4.81557 2.23727 -2.25276 + +15 +-1527.71 +C 0.79572 -0.05085 -0.14563 +C 2.23696 -0.40052 -0.00336 +C 3.04539 -0.83460 -1.19564 +C 3.28686 0.51619 -0.57491 +O 4.49920 0.63432 0.19437 +C 4.59914 1.72006 1.00407 +O 3.77638 2.61339 1.13346 +H 0.51699 0.70000 0.59979 +H 0.17615 -0.93786 0.01549 +H 0.56468 0.35069 -1.13720 +H 2.44323 -0.87284 0.95029 +H 2.56648 -0.86374 -2.16756 +H 3.79368 -1.60509 -1.04890 +H 2.96259 1.38134 -1.14728 +H 5.55898 1.67655 1.54083 + +17 +-1706.79 +C 0.98873 0.00600 0.00988 +C 2.50645 -0.04188 -0.01008 +C 3.09991 -1.16326 0.85532 +C 3.88080 -0.28773 1.82662 +C 4.60900 0.78131 0.96624 +C 3.11339 1.14086 0.74229 +O 2.94558 0.82212 2.19983 +H 0.56979 -0.88164 -0.47393 +H 0.62697 0.89092 -0.52319 +H 0.59478 0.05438 1.03023 +H 2.87186 -0.09481 -1.04185 +H 3.75704 -1.82131 0.27854 +H 2.34136 -1.76523 1.36359 +H 4.41170 -0.71800 2.67530 +H 5.17144 0.42444 0.10060 +H 5.19629 1.51812 1.52181 +H 2.86784 2.17095 0.48468 + +15 +-1558.57 +C 1.02890 0.00453 -0.02898 +C 2.35776 -0.06827 -0.00205 +C 3.29354 -1.23367 0.06398 +C 4.57922 -0.39207 -0.05536 +C 4.34707 0.70788 -1.14846 +C 3.29219 1.07894 -0.04334 +O 4.41540 0.75688 0.91427 +H 0.41997 -0.89373 0.00659 +H 0.51218 0.95850 -0.07604 +H 3.17866 -1.91936 -0.77918 +H 3.24538 -1.76032 1.02032 +H 5.55942 -0.86624 0.00017 +H 3.96505 0.37062 -2.11528 +H 5.16404 1.42197 -1.28949 +H 2.92731 2.10340 0.02760 + +17 +-1761.93 +C 1.88243 0.37455 1.43560 +C 3.06587 0.98642 1.27131 +C 3.80504 1.04152 -0.03833 +C 5.30416 0.86858 0.12881 +C 5.86510 -0.34900 0.01098 +C 6.16556 2.02401 0.36461 +C 5.77718 3.29594 0.51477 +H 1.38760 0.36994 2.40110 +H 1.38055 -0.12260 0.61073 +H 3.52056 1.48632 2.12601 +H 3.58026 1.98598 -0.54306 +H 3.42349 0.25994 -0.71008 +H 5.25949 -1.23040 -0.17467 +H 6.93519 -0.50809 0.10421 +H 7.23412 1.82192 0.41851 +H 4.74078 3.61076 0.48546 +H 6.51681 4.07418 0.67742 + +19 +-1916.97 +C 1.02635 0.05019 0.38216 +C 2.51917 0.00706 0.04874 +C 2.89562 -1.30969 -0.65872 +C 2.67186 -1.02642 -2.11814 +C 3.72967 -0.38063 -2.96887 +C 2.67244 0.45995 -2.30876 +C 2.89668 1.10186 -0.96766 +H 0.76515 1.00308 0.85527 +H 0.76392 -0.75314 1.07914 +H 0.40280 -0.06326 -0.51162 +H 3.08144 0.12593 0.98130 +H 2.29362 -2.15607 -0.31069 +H 3.95094 -1.54856 -0.48077 +H 1.88540 -1.60893 -2.57560 +H 4.74549 -0.33290 -2.59254 +H 3.66773 -0.51824 -4.04298 +H 1.88681 0.90906 -2.89832 +H 3.95225 1.37679 -0.85576 +H 2.29581 2.00900 -0.84457 + +17 +-1741.42 +C 1.91695 -0.00027 -0.52667 +C 0.92833 0.77994 0.28603 +C 0.92913 -0.77986 0.28592 +C -0.57039 -1.01460 -0.03913 +C -1.02959 0.00009 -1.18482 +C -0.56995 1.01481 -0.03894 +C -1.41979 -0.00007 0.86087 +H 1.82110 0.00013 -1.60606 +H 2.95110 -0.00033 -0.19829 +H 1.21946 1.27904 1.20075 +H 1.21927 -1.27934 1.20045 +H -0.91157 -2.04772 -0.10373 +H -2.09239 0.00014 -1.45229 +H -0.43829 0.00020 -2.10381 +H -0.91136 2.04790 -0.10338 +H -1.18888 -0.00009 1.92996 +H -2.50677 -0.00002 0.72587 + +15 +-1547.7 +C 1.11760 0.18773 -0.08091 +C 2.56505 -0.08236 -0.01594 +C 3.31441 -1.13861 -0.35748 +C 4.66839 -0.67920 0.05198 +C 4.80685 0.81263 -0.45091 +C 3.58552 0.84455 0.55042 +O 4.50560 -0.01200 1.41440 +H 0.56281 -0.70199 -0.39275 +H 0.91062 0.98838 -0.79691 +H 0.74043 0.49465 0.89942 +H 3.02530 -2.08204 -0.78806 +H 5.51910 -1.35681 -0.01013 +H 4.59461 1.00755 -1.50496 +H 5.70636 1.34888 -0.13395 +H 3.28690 1.78232 1.01734 + +17 +-1712.7 +C 1.01078 0.06560 0.39637 +C 2.46731 0.03272 -0.04843 +C 2.86309 -1.30991 -0.68153 +C 2.68511 -1.09040 -2.14900 +C 3.71926 -0.32076 -2.92747 +C 2.52584 0.38206 -2.36306 +O 2.65620 1.03097 -1.07517 +H 0.75653 1.05625 0.78802 +H 0.81797 -0.67866 1.17466 +H 0.33222 -0.12239 -0.44305 +H 3.11738 0.27036 0.80005 +H 2.26618 -2.14478 -0.30186 +H 3.91632 -1.52950 -0.47005 +H 2.00808 -1.76860 -2.64477 +H 4.68418 -0.12644 -2.47473 +H 3.75667 -0.46553 -4.00075 +H 1.75758 0.73147 -3.04204 + +15 +-1573.8 +C 1.08902 0.12403 0.51489 +C 2.26913 0.00354 -0.09761 +C 3.04724 -1.27107 -0.28580 +C 4.16629 -0.88835 -1.19717 +C 5.22558 0.09922 -0.77688 +C 3.98835 0.56936 -1.48764 +O 2.89744 1.10066 -0.68498 +H 0.59797 1.08897 0.58003 +H 0.58873 -0.73270 0.95083 +H 2.42335 -2.04635 -0.74133 +H 3.43921 -1.63600 0.66927 +H 4.34912 -1.57076 -2.01256 +H 5.33367 0.33319 0.27533 +H 6.15701 0.10698 -1.33065 +H 4.08069 0.91469 -2.50990 + +15 +-1574.79 +C 0.95073 -0.05874 0.25430 +C 2.40961 0.03097 -0.00002 +C 3.15666 1.12727 -0.17521 +C 4.55430 0.78260 -0.41193 +C 5.32117 -0.02619 0.60074 +C 4.50274 -0.74190 -0.43489 +O 3.14234 -1.16864 -0.07336 +H 0.59216 -1.08198 0.10905 +H 0.39592 0.58837 -0.43072 +H 0.72316 0.23756 1.28170 +H 2.78837 2.14307 -0.15036 +H 5.07714 1.28517 -1.21424 +H 6.39949 -0.06459 0.50333 +H 4.97521 -0.04572 1.62777 +H 5.00784 -1.26571 -1.23639 + +17 +-1715.72 +C 0.99795 0.02906 0.28225 +C 2.51325 0.00981 0.06275 +C 2.95906 -1.29859 -0.62600 +C 2.85425 -0.99464 -2.08939 +O 3.96772 -0.30592 -2.66485 +C 2.84787 0.48698 -2.26474 +C 2.94837 1.12488 -0.91257 +H 0.68861 0.97304 0.74220 +H 0.69618 -0.78451 0.94959 +H 0.44779 -0.08415 -0.65716 +H 3.00230 0.12695 1.03613 +H 2.33582 -2.15166 -0.34048 +H 3.99785 -1.53089 -0.36620 +H 2.22677 -1.63106 -2.69026 +H 2.21475 0.96017 -2.99652 +H 3.98509 1.42041 -0.71537 +H 2.31764 2.01591 -0.83327 + +15 +-1574.63 +C 0.96326 0.01258 0.44591 +C 2.25646 0.00461 0.09691 +C 3.08148 -1.23481 -0.19048 +C 4.24298 -0.76452 -1.02052 +O 5.24587 -0.00836 -0.33139 +C 4.24592 0.72826 -1.04625 +C 3.08640 1.23026 -0.23126 +H 0.42139 0.94414 0.57769 +H 0.41780 -0.91137 0.60860 +H 2.49609 -1.98021 -0.73731 +H 3.44462 -1.67751 0.74430 +H 4.50081 -1.34671 -1.88940 +H 4.50528 1.27934 -1.93332 +H 3.45098 1.70230 0.68742 +H 2.50364 1.95936 -0.80311 + +15 +-1572.44 +C 0.85458 0.00256 -0.00529 +C 2.33766 0.02592 -0.01709 +C 3.14664 1.10125 0.00440 +C 4.57531 0.75276 -0.04385 +O 5.13203 -0.03987 -1.10518 +C 4.60591 -0.76190 0.00879 +C 3.17301 -1.23837 -0.07015 +H 0.48102 -1.02581 0.01049 +H 0.45432 0.49062 -0.89861 +H 0.46699 0.51170 0.88184 +H 2.80606 2.12791 0.02981 +H 5.24687 1.30849 0.59738 +H 5.26147 -1.27966 0.68826 +H 2.94252 -1.88175 0.78493 +H 2.99585 -1.79048 -0.99804 + +19 +-1846.59 +C 0.97949 0.00108 -0.01305 +C 2.49369 0.01688 0.03241 +C 3.14394 1.05339 0.98464 +C 4.22534 -0.00422 1.28533 +C 3.17792 -1.08331 0.90057 +C 3.68607 -2.29967 0.15059 +O 4.43148 -3.12472 1.03783 +H 0.62092 -0.86297 -0.58175 +H 0.59919 0.90526 -0.49957 +H 0.54420 -0.05101 0.99084 +H 2.91048 0.07924 -0.98262 +H 2.53425 1.31570 1.85799 +H 3.50058 1.97293 0.51288 +H 5.08934 0.05095 0.61327 +H 4.58079 -0.03566 2.31829 +H 2.56276 -1.38190 1.76274 +H 4.32628 -2.02812 -0.69531 +H 2.84913 -2.89152 -0.23307 +H 5.20940 -2.61695 1.32496 + +19 +-1847.74 +C 0.88486 0.02844 -0.23741 +C 2.37137 0.03005 0.01897 +C 2.73525 -0.03187 1.47950 +C 3.26314 -0.69391 -0.97022 +C 3.24115 0.81438 -0.95438 +C 4.44456 1.58770 -0.53052 +O 5.27667 1.79237 -1.66367 +H 0.65243 0.07153 -1.30696 +H 0.41645 0.89283 0.24364 +H 0.42943 -0.88143 0.16708 +H 3.80203 -0.21525 1.64002 +H 2.19010 -0.84335 1.97390 +H 2.47162 0.90834 1.97489 +H 2.80157 -1.19634 -1.81422 +H 4.14222 -1.20709 -0.59479 +H 2.73760 1.31856 -1.77481 +H 5.03624 1.07912 0.23494 +H 4.14791 2.56697 -0.14350 +H 5.47683 0.91131 -2.02300 + +19 +-1848.46 +C 0.90059 0.11286 -0.27843 +C 2.37464 0.08021 0.03885 +C 2.66299 -0.03479 1.51658 +C 3.29661 -0.64016 -0.92231 +C 3.35153 0.86267 -0.83216 +C 2.90396 1.69766 -1.99024 +O 4.48486 1.42239 -0.14888 +H 0.69623 0.01525 -1.34885 +H 0.46003 1.05265 0.07006 +H 0.38468 -0.71313 0.22307 +H 3.72924 -0.17158 1.72582 +H 2.13554 -0.89490 1.94231 +H 2.32751 0.86754 2.03814 +H 2.86698 -1.08662 -1.81306 +H 4.11731 -1.21911 -0.51451 +H 2.14442 1.20219 -2.60191 +H 3.75413 1.91912 -2.64384 +H 2.49248 2.64737 -1.63454 +H 5.23821 0.80877 -0.13898 + +15 +-1604.33 +C 1.29420 -0.43968 0.90561 +C 2.14292 -0.03961 -0.05084 +C 3.17560 1.03964 0.12843 +C 4.57961 0.52561 -0.09732 +C 5.35251 0.10619 0.91802 +C 5.12221 0.52519 -1.41919 +C 5.57929 0.53179 -2.52891 +H 0.57000 -1.22502 0.71151 +H 1.30284 -0.00028 1.89823 +H 2.09250 -0.51001 -1.03093 +H 3.09714 1.48277 1.12995 +H 2.96146 1.85513 -0.57406 +H 4.98379 0.09691 1.93871 +H 6.36574 -0.24924 0.75486 +H 5.98864 0.53845 -3.51247 + +17 +-1710.63 +C 0.94316 0.01013 0.10779 +C 2.46473 0.00775 -0.02713 +C 3.16392 1.05108 0.90286 +C 4.20688 -0.02964 1.24002 +C 3.15881 -1.08684 0.84473 +C 2.89913 0.03268 -1.53940 +O 2.66091 -0.82648 -2.38870 +H 0.62786 -0.00575 1.15684 +H 0.50783 -0.86699 -0.38270 +H 0.51500 0.90550 -0.35516 +H 2.56748 1.36652 1.76760 +H 3.56313 1.94483 0.41495 +H 5.08494 -0.01416 0.58459 +H 4.54127 -0.05884 2.28003 +H 3.55512 -1.95262 0.30644 +H 2.56111 -1.44698 1.69070 +H 3.47185 0.92925 -1.83309 + +19 +-1846.85 +C 1.06199 -0.06452 0.01580 +C 2.55234 -0.04009 -0.01249 +C 3.35396 -0.70176 -1.11559 +C 2.70831 -1.42105 -2.25090 +C 3.27981 0.80780 -1.03229 +C 4.47856 1.60167 -0.63597 +O 5.30478 1.78518 -1.77569 +H 0.69106 0.68780 0.71901 +H 0.70751 -1.04460 0.34988 +H 0.61766 0.14723 -0.96158 +H 2.95989 -0.10469 0.99140 +H 4.27347 -1.19415 -0.81650 +H 1.86092 -0.87153 -2.67135 +H 2.35347 -2.40269 -1.92186 +H 3.43578 -1.57548 -3.05438 +H 2.68850 1.33734 -1.77185 +H 5.06718 1.10866 0.14446 +H 4.17751 2.58682 -0.26761 +H 5.49223 0.89853 -2.12802 + +19 +-1845.96 +C 1.04877 0.08908 -0.08511 +C 2.53795 0.02903 -0.02632 +C 3.36603 -0.71471 -1.05612 +C 2.75267 -1.43999 -2.20541 +C 3.43561 0.79779 -0.97880 +C 2.89927 1.67744 -2.06349 +O 4.63687 1.32898 -0.39241 +H 0.68369 0.86996 0.58830 +H 0.62724 -0.86409 0.24667 +H 0.65609 0.29988 -1.08113 +H 2.86173 -0.05516 1.00699 +H 4.22646 -1.26729 -0.69005 +H 1.85000 -0.96335 -2.59477 +H 2.48517 -2.45657 -1.90050 +H 3.47402 -1.51411 -3.02566 +H 2.00712 1.27939 -2.55254 +H 3.66092 1.82149 -2.83690 +H 2.64351 2.66078 -1.65492 +H 4.98425 0.76136 0.31604 + +17 +-1715.03 +C 1.03433 -0.04126 -0.01752 +C 2.52547 -0.04291 0.00057 +C 3.34661 -0.73794 -1.06234 +C 2.72807 -1.46721 -2.20635 +C 3.30098 0.77519 -1.01152 +C 4.51086 1.52413 -0.60071 +O 5.33624 1.88538 -1.42882 +H 0.65512 0.72666 0.66423 +H 0.65252 -1.01049 0.31770 +H 0.62463 0.16533 -1.01080 +H 2.89947 -0.10427 1.01789 +H 4.25741 -1.23203 -0.73721 +H 1.89565 -0.91813 -2.65668 +H 2.35773 -2.44225 -1.87497 +H 3.47574 -1.63633 -2.98788 +H 2.73461 1.27751 -1.78998 +H 4.62056 1.74589 0.47363 + +17 +-1712.85 +C 0.92767 0.02659 0.06752 +C 2.44153 0.03041 0.00776 +C 3.16770 1.02740 0.94184 +C 4.22604 -0.07031 1.21448 +C 3.16621 -1.10673 0.76776 +C 5.55074 -0.00560 0.41159 +O 5.67326 0.09455 -0.80908 +H 0.52272 -0.81399 -0.50380 +H 0.52439 0.94965 -0.35976 +H 0.56414 -0.05705 1.09665 +H 2.78851 0.11469 -1.03194 +H 2.60020 1.31321 1.83511 +H 3.53277 1.93684 0.45567 +H 4.45513 -0.15776 2.28535 +H 3.52914 -1.92608 0.14011 +H 2.59749 -1.53279 1.60273 +H 6.45954 -0.05860 1.03584 + +19 +-1852.75 +C 0.94501 0.01792 -0.02545 +C 2.46078 -0.01568 0.02709 +C 3.13969 1.01331 0.96249 +C 4.20837 -0.05048 1.27541 +C 3.18564 -1.14416 0.84644 +C 2.42974 -1.76353 2.01628 +O 3.73304 -2.21381 0.04317 +H 0.56209 -0.84369 -0.57998 +H 0.60105 0.92414 -0.53308 +H 0.49935 0.00637 0.97314 +H 2.85616 0.05329 -0.99833 +H 2.54003 1.30104 1.83373 +H 3.50781 1.92093 0.47665 +H 5.09148 0.01091 0.62878 +H 4.54335 -0.07852 2.31617 +H 2.00721 -1.00403 2.68228 +H 3.09584 -2.39365 2.61550 +H 1.60755 -2.39232 1.65861 +H 4.23994 -1.77922 -0.66356 + +17 +-1714.71 +C 0.97973 0.02783 -0.02476 +C 2.49443 0.03728 0.01964 +C 3.14916 1.05775 0.98230 +C 4.21791 -0.01162 1.28058 +C 3.17419 -1.08200 0.86791 +C 3.68548 -2.33449 0.11952 +O 4.40888 -2.35344 -0.87609 +H 0.61736 -0.82729 -0.60443 +H 0.60295 0.93971 -0.49920 +H 0.54542 -0.03553 0.97855 +H 2.90864 0.10773 -0.99632 +H 2.53770 1.31858 1.85442 +H 3.51732 1.97747 0.52015 +H 5.09307 0.04491 0.62289 +H 4.55800 -0.05716 2.31854 +H 2.55627 -1.38245 1.72809 +H 3.34526 -3.29080 0.55264 + +17 +-1714.78 +C 0.99841 0.10205 0.20845 +C 2.48580 -0.05065 -0.08723 +C 2.85952 -1.48746 -0.51194 +C 2.78252 -1.49943 -2.04498 +C 3.14215 -0.09973 -2.43154 +O 2.07283 0.84633 -2.39088 +C 2.93707 0.79191 -1.25056 +H 0.75676 1.14532 0.43616 +H 0.71305 -0.50994 1.07032 +H 0.37786 -0.20474 -0.63970 +H 3.05125 0.21973 0.81189 +H 2.23178 -2.25743 -0.05343 +H 3.89740 -1.68375 -0.21252 +H 3.47626 -2.23194 -2.46780 +H 1.76955 -1.74480 -2.38319 +H 3.97444 0.03782 -3.10095 +H 3.61362 1.60376 -1.04066 + +15 +-1568.85 +C 1.08834 0.12597 0.25216 +C 2.37774 -0.08111 -0.03891 +C 3.01696 -1.45054 -0.12036 +C 4.19555 -1.25892 -1.09060 +C 4.55839 0.18953 -0.97531 +O 3.81386 1.10243 -1.78024 +C 3.36958 0.93613 -0.42649 +H 0.66892 1.12786 0.24846 +H 0.42122 -0.69700 0.48644 +H 2.33443 -2.23018 -0.46912 +H 3.39537 -1.72823 0.87128 +H 5.03228 -1.91135 -0.82468 +H 3.89208 -1.49474 -2.11679 +H 5.55553 0.42688 -0.64426 +H 3.54872 1.74093 0.27584 + +13 +-1425.03 +C 0.98525 0.01596 0.01454 +C 2.31447 0.15282 0.01288 +C 3.00092 1.43576 0.01563 +C 4.32839 1.23420 0.04761 +C 4.70170 -0.19050 0.05659 +O 4.29378 -1.11222 1.07316 +C 3.34234 -0.92125 0.01868 +H 0.52868 -0.96831 0.02415 +H 0.32161 0.87562 0.01781 +H 2.50751 2.39534 0.01454 +H 5.06638 2.02373 0.07477 +H 5.46469 -0.50048 -0.64622 +H 3.21645 -1.71368 -0.70940 + +15 +-1608.46 +C 1.62373 -0.60353 1.01970 +C 2.41497 -0.10730 0.05897 +C 3.13405 1.20712 0.14289 +C 4.58307 0.98975 0.06018 +C 5.77030 0.81989 -0.00663 +C 7.17214 0.61338 -0.08495 +C 8.03199 1.63745 -0.07937 +H 1.13086 -1.56269 0.89181 +H 1.45520 -0.07371 1.95195 +H 2.55007 -0.67914 -0.85779 +H 2.88865 1.73200 1.07321 +H 2.80278 1.84581 -0.68335 +H 7.53527 -0.40736 -0.14959 +H 7.69257 2.66769 -0.01509 +H 9.10007 1.46226 -0.13927 + +15 +-1570.77 +C 1.02399 -0.07515 0.00201 +C 2.48989 0.17881 0.00999 +C 3.07884 1.38965 0.03975 +C 4.58154 1.22787 0.06989 +C 4.81976 -0.25979 -0.02965 +O 4.43476 -1.07463 1.07824 +C 3.46281 -0.93232 0.02922 +H 0.80901 -1.14835 0.01528 +H 0.56516 0.34669 -0.89752 +H 0.54994 0.37039 0.88210 +H 2.57064 2.34228 0.05399 +H 5.03097 1.74430 -0.78393 +H 4.99984 1.63292 0.99628 +H 5.57414 -0.59388 -0.72162 +H 3.27703 -1.77401 -0.62575 + +15 +-1570.44 +C 1.00179 0.00145 -0.04086 +C 2.52084 0.11579 -0.03892 +C 2.97083 1.44944 0.53396 +C 3.81103 1.24338 1.56270 +C 4.06443 -0.18044 1.83030 +O 4.58068 -1.06236 0.82046 +C 3.15895 -0.92485 0.86885 +H 0.69059 -0.97379 -0.43012 +H 0.55023 0.77699 -0.66846 +H 0.58854 0.09868 0.96948 +H 2.90301 0.00418 -1.06047 +H 2.67014 2.41310 0.15066 +H 4.28651 2.03054 2.13229 +H 4.09607 -0.49789 2.86437 +H 2.54966 -1.74716 1.20521 + +19 +-1866.95 +C 0.99898 0.00887 -0.03309 +C 2.51884 0.00510 0.03860 +C 3.07490 1.11957 0.91850 +C 4.49807 0.65317 1.18085 +C 4.36862 -0.85252 1.40038 +C 3.08452 -1.27143 0.67566 +O 3.35316 -2.25149 -0.31586 +H 0.63940 -0.81843 -0.65312 +H 0.63669 0.94449 -0.47093 +H 0.55086 -0.09359 0.96052 +H 2.90793 0.11728 -0.98258 +H 2.52037 1.19658 1.86143 +H 3.04681 2.09390 0.42221 +H 5.12456 0.84674 0.30156 +H 4.95268 1.15968 2.03729 +H 5.25875 -1.38767 1.05520 +H 4.25769 -1.04976 2.47301 +H 2.38286 -1.71192 1.39253 +H 4.01377 -1.88562 -0.92878 + +13 +-1463.66 +C 1.03345 0.00016 -0.20496 +C 2.34163 -0.04485 0.04536 +C 3.17979 -1.19875 0.18936 +C 4.43953 -0.81066 0.43846 +C 4.62849 0.68977 0.49802 +C 3.21241 1.15519 0.23056 +O 2.83607 2.31487 0.17400 +H 0.51917 0.95377 -0.28930 +H 0.44487 -0.90155 -0.33107 +H 2.83758 -2.22000 0.10767 +H 5.26261 -1.49786 0.58681 +H 4.95647 1.00882 1.48948 +H 5.30157 1.03605 -0.28899 + +13 +-1464.9 +C 1.05978 0.02357 0.21675 +C 2.37019 -0.04056 -0.03332 +C 3.25071 -1.23802 -0.16791 +C 4.59569 -0.65476 -0.47090 +C 4.60110 0.68351 -0.51503 +C 3.23121 1.15357 -0.24356 +O 2.88605 2.31836 -0.20348 +H 0.55228 0.98282 0.28200 +H 0.46624 -0.87270 0.35944 +H 2.92226 -1.88480 -0.98735 +H 3.28706 -1.81210 0.76329 +H 5.47264 -1.26601 -0.63566 +H 5.42337 1.34951 -0.70973 + +15 +-1602.05 +C 1.04029 -0.02480 0.15684 +C 2.36596 0.04141 0.00200 +C 3.25419 1.24150 0.00474 +C 4.43366 0.79812 -0.85860 +C 4.62787 -0.69339 -0.58372 +C 3.22603 -1.14184 -0.28555 +O 2.84777 -2.30128 -0.24234 +H 0.52035 -0.97736 0.10616 +H 0.44776 0.86486 0.33935 +H 3.58881 1.45702 1.02637 +H 2.77050 2.13265 -0.40707 +H 4.19232 0.94833 -1.91902 +H 5.33952 1.37323 -0.64395 +H 5.03298 -1.21104 -1.45651 +H 5.25626 -0.86345 0.29565 + +17 +-1729.65 +C 1.00935 0.04637 0.02959 +C 2.49448 0.01144 -0.03607 +C 3.26968 -1.07826 -0.12842 +C 4.72085 -0.72974 -0.08979 +C 4.71846 0.78193 -0.30580 +C 3.31431 1.25963 0.07245 +O 2.86592 2.24464 -0.84070 +H 0.58187 -0.96138 0.00008 +H 0.59920 0.60850 -0.81487 +H 0.67986 0.52366 0.95839 +H 2.90548 -2.09544 -0.17652 +H 5.15022 -0.99839 0.88093 +H 5.28191 -1.23965 -0.87881 +H 4.94837 1.01651 -1.35353 +H 5.48745 1.27414 0.29984 +H 3.28295 1.66602 1.08848 +H 2.73414 1.80060 -1.69578 + +15 +-1585.58 +C 0.96114 0.04143 -0.00549 +C 2.44464 0.03121 -0.00716 +C 3.28406 1.08223 -0.00608 +C 4.64516 0.60304 -0.00111 +C 4.64396 -0.73754 0.00169 +C 3.23489 -1.24733 0.01066 +O 2.99609 -1.99298 -1.16448 +H 0.56806 1.06322 0.00800 +H 0.57710 -0.47873 0.87747 +H 0.57220 -0.45668 -0.89889 +H 3.00927 2.12651 -0.00935 +H 5.51460 1.24397 -0.00283 +H 5.51685 -1.37224 0.00545 +H 3.02636 -1.85411 0.89649 +H 3.16361 -1.38773 -1.90680 + +13 +-1458.24 +C 0.94461 0.01873 -0.00620 +C 2.42068 0.04233 -0.00246 +C 3.29174 1.05841 0.00202 +C 4.64258 0.57153 0.00488 +C 4.66827 -0.76330 0.00257 +C 3.25621 -1.17430 -0.00214 +O 2.85583 -2.32216 -0.00515 +H 0.53163 1.03187 -0.00037 +H 0.56659 -0.50494 0.87701 +H 0.57105 -0.49308 -0.89822 +H 3.03494 2.10771 0.00338 +H 5.51077 1.21470 0.00844 +H 5.50227 -1.44001 0.00376 + +15 +-1610.81 +C 0.97888 0.04160 0.06709 +C 2.45300 -0.03023 -0.01944 +C 3.27755 -1.08103 -0.05580 +C 4.72848 -0.73082 -0.13739 +C 4.76028 0.78963 -0.24920 +C 3.31606 1.16406 -0.09713 +O 2.88823 2.30715 -0.05867 +H 0.53014 -0.95719 0.04211 +H 0.57136 0.61265 -0.77280 +H 0.67181 0.52715 0.99791 +H 2.93847 -2.10895 -0.01717 +H 5.25471 -1.07012 0.76080 +H 5.20029 -1.19982 -1.00678 +H 5.12281 1.11025 -1.22975 +H 5.36092 1.23973 0.54594 + +13 +-1442.24 +C 1.59938 -0.55639 1.01777 +C 2.39618 -0.08359 0.04969 +C 3.11745 1.23073 0.10794 +C 4.56635 1.00772 0.04352 +C 5.75285 0.83275 -0.00833 +C 7.26675 0.60940 -0.07440 +C 8.45340 0.43339 -0.12634 +H 1.10459 -1.51687 0.90894 +H 1.42752 -0.00597 1.93764 +H 2.53283 -0.67630 -0.85314 +H 2.86543 1.77879 1.02265 +H 2.79526 1.84973 -0.73655 +H 9.50468 0.27716 -0.17182 + +19 +-1850.55 +C 0.91780 -0.03189 0.11561 +C 2.43704 -0.01786 -0.03546 +C 2.84307 0.04601 -1.50905 +C 3.14610 1.05067 0.84893 +C 4.20462 -0.01161 1.20330 +C 3.16559 -1.09581 0.83755 +O 3.65725 -2.27115 0.16878 +H 0.61595 -0.05414 1.16829 +H 0.48634 -0.91222 -0.37234 +H 0.47199 0.86022 -0.33722 +H 3.93053 0.08128 -1.63447 +H 2.42861 0.93975 -1.98810 +H 2.47299 -0.82986 -2.05302 +H 2.56340 1.38119 1.71757 +H 3.52631 1.93679 0.33235 +H 5.08840 0.00476 0.55608 +H 4.53446 -0.00816 2.24580 +H 2.57828 -1.40039 1.71442 +H 4.27085 -1.95242 -0.51383 + +17 +-1726.57 +C 0.92823 -0.01365 0.17209 +C 2.43381 0.00888 -0.06382 +C 2.78275 0.01405 -1.54885 +C 3.19575 1.07613 0.78809 +C 4.16254 0.00394 1.34167 +C 3.22013 -1.05979 0.75125 +O 3.13667 -2.26264 0.87194 +H 0.68898 -0.04465 1.24077 +H 0.47161 -0.89288 -0.29526 +H 0.45405 0.87882 -0.25031 +H 3.86697 0.02295 -1.70690 +H 2.36756 0.89840 -2.04387 +H 2.38166 -0.87450 -2.04826 +H 2.58971 1.54945 1.57044 +H 3.68372 1.87314 0.21713 +H 5.15341 -0.00195 0.87900 +H 4.25363 -0.02469 2.42916 + +17 +-1726.87 +C 0.94772 0.00047 0.04018 +C 2.46830 0.00035 -0.02026 +C 3.02821 -1.20823 -0.72099 +C 4.06734 -0.88871 -1.50048 +C 4.36398 0.57986 -1.45791 +C 3.08221 1.15886 -0.83851 +O 2.21004 1.60046 -1.88343 +H 0.57880 0.93887 0.46692 +H 0.58900 -0.81960 0.67263 +H 0.49285 -0.12956 -0.94806 +H 2.87196 0.01407 1.00023 +H 2.66853 -2.21612 -0.55999 +H 4.65756 -1.60007 -2.06267 +H 5.23680 0.75688 -0.82107 +H 4.55198 0.97362 -2.46125 +H 3.29598 2.02857 -0.20913 +H 2.05147 0.83351 -2.46323 + +15 +-1600.58 +C 0.98393 0.02650 -0.14498 +C 2.47942 -0.04087 0.09958 +C 3.12703 -1.22789 -0.54856 +C 4.07406 -0.90173 -1.43470 +C 4.26811 0.57106 -1.58471 +C 3.21893 1.07573 -0.61911 +O 2.99435 2.26971 -0.43574 +H 0.56203 0.93439 0.29929 +H 0.47504 -0.83594 0.29814 +H 0.74730 0.04816 -1.21495 +H 2.72229 -0.01159 1.16627 +H 2.85391 -2.24719 -0.30405 +H 4.65341 -1.62427 -1.99534 +H 5.26427 0.87929 -1.26156 +H 4.04484 0.90391 -2.60007 + +17 +-1726.63 +C 0.99034 -0.00039 0.00414 +C 2.52190 -0.00794 -0.01847 +C 3.04986 -1.22669 -0.79907 +C 3.36679 -0.66312 -2.14717 +C 3.38252 0.67400 -2.12899 +C 3.07162 1.21714 -0.77394 +O 4.27532 1.67829 -0.18202 +H 0.61916 0.87790 0.54260 +H 0.60893 -0.89112 0.51393 +H 0.56729 0.01848 -1.00583 +H 2.88474 -0.03998 1.01610 +H 2.31427 -2.03391 -0.86290 +H 3.96401 -1.62194 -0.34300 +H 3.58927 -1.27105 -3.01409 +H 3.61683 1.30274 -2.97656 +H 2.35733 2.04470 -0.81276 +H 4.95718 1.00597 -0.35148 + +15 +-1605.99 +C 0.99611 -0.00053 0.16604 +C 2.49836 -0.01402 -0.06484 +C 2.96475 -1.22225 -0.88361 +C 3.52856 -0.64127 -2.14237 +C 3.52094 0.69067 -2.19387 +C 2.91685 1.14458 -0.93442 +O 2.77273 2.32670 -0.66269 +H 0.69813 0.89296 0.72522 +H 0.68139 -0.88040 0.73620 +H 0.44465 0.00968 -0.78121 +H 3.03910 0.03376 0.88671 +H 2.15011 -1.91903 -1.10623 +H 3.74400 -1.77495 -0.34693 +H 3.91502 -1.26540 -2.93930 +H 3.86505 1.34984 -2.97146 + +19 +-1850.31 +C 0.95226 -0.01862 0.04757 +C 2.46762 -0.01045 0.01251 +C 3.17241 1.03881 0.90797 +C 4.24764 -0.02970 1.22815 +C 5.51622 0.05546 0.39174 +C 3.18798 -1.10509 0.84920 +O 3.64248 -2.26952 0.13683 +H 0.56091 -0.88240 -0.49851 +H 0.55263 0.88549 -0.42136 +H 0.57150 -0.06515 1.07280 +H 2.82316 0.02657 -1.02710 +H 2.59184 1.34356 1.78722 +H 3.51944 1.93897 0.39255 +H 4.51382 -0.05520 2.29244 +H 5.29991 0.10824 -0.68056 +H 6.15152 -0.81922 0.56714 +H 6.09302 0.94672 0.66151 +H 2.60589 -1.42093 1.72524 +H 4.07494 -1.93716 -0.66740 + +17 +-1726.01 +C 0.88879 -0.01083 0.17755 +C 2.38332 0.02960 -0.06172 +C 3.18601 1.07405 0.76546 +C 4.21226 -0.00904 1.20232 +C 5.55861 0.01211 0.50310 +C 3.21431 -1.05453 0.65628 +O 3.12708 -2.26201 0.74756 +H 0.44269 -0.87823 -0.31969 +H 0.41119 0.88819 -0.22528 +H 0.65041 -0.07274 1.24437 +H 2.62136 0.06502 -1.13279 +H 2.63242 1.50442 1.60914 +H 3.59622 1.90084 0.17634 +H 4.32726 -0.07076 2.29100 +H 5.44838 0.05614 -0.58579 +H 6.13479 -0.88569 0.74859 +H 6.14177 0.88301 0.81860 + +17 +-1743.81 +C 0.98770 -0.00848 0.03773 +C 2.50246 0.02646 -0.00621 +C 3.10009 1.13236 0.86448 +C 4.50392 0.63303 1.18281 +C 4.32298 -0.85197 1.47332 +C 3.14499 -1.20337 0.60070 +O 2.76274 -2.35088 0.40859 +H 0.60149 -0.82118 -0.58723 +H 0.56538 0.93281 -0.32864 +H 0.61838 -0.17801 1.05578 +H 2.86087 0.12032 -1.03713 +H 2.53132 1.25661 1.79463 +H 3.11647 2.09712 0.34762 +H 5.15572 0.76921 0.31120 +H 4.95390 1.16560 2.02631 +H 5.20750 -1.42995 1.19824 +H 4.05440 -1.02351 2.52018 + +15 +-1607.36 +C 1.03197 -0.08402 -0.00671 +C 2.49274 0.12266 0.00021 +C 3.29476 1.24297 0.00368 +C 4.63119 0.77564 0.01018 +C 4.56082 -0.60094 0.01029 +C 5.58265 -1.66658 0.01550 +O 3.25941 -1.00283 0.00401 +H 0.49955 0.87238 0.00164 +H 0.72139 -0.65442 0.87418 +H 0.72743 -0.63579 -0.90144 +H 2.95692 2.26969 0.00178 +H 5.53558 1.36743 0.01433 +H 5.12401 -2.66003 0.02373 +H 6.21981 -1.57909 0.90074 +H 6.21562 -1.59160 -0.87385 + +19 +-1902.2 +C 1.52984 -0.71397 -0.59140 +C 2.42754 0.11618 -1.13744 +C 3.00362 1.31128 -0.43582 +C 4.52404 1.20223 -0.30075 +C 5.10051 2.42290 0.42129 +C 6.59305 2.32927 0.55427 +C 7.44892 3.22527 0.04727 +H 1.14306 -1.56091 -1.15152 +H 1.15942 -0.57156 0.41932 +H 2.76220 -0.06714 -2.15694 +H 2.55309 1.43096 0.55697 +H 2.74654 2.20821 -1.01236 +H 4.97977 1.11143 -1.29549 +H 4.78213 0.28923 0.25186 +H 4.66710 2.49712 1.42598 +H 4.81693 3.33647 -0.11648 +H 6.98641 1.48052 1.11027 +H 7.10654 4.09232 -0.50880 +H 8.51987 3.10770 0.18167 + +19 +-1864.23 +C 0.97053 0.06950 0.10716 +C 2.48738 0.01145 -0.05982 +C 2.98906 -1.34815 -0.55206 +C 2.70161 -1.56641 -2.03358 +C 3.18635 -0.37402 -2.84768 +C 2.64161 0.92869 -2.27958 +O 2.96345 1.06964 -0.89738 +H 0.66401 1.06673 0.44099 +H 0.63151 -0.66437 0.84571 +H 0.43986 -0.12607 -0.82948 +H 2.92479 0.19149 0.92938 +H 2.56120 -2.16239 0.04353 +H 4.07797 -1.38607 -0.41239 +H 3.19541 -2.48121 -2.37941 +H 1.62559 -1.70728 -2.18857 +H 4.28232 -0.34914 -2.81274 +H 2.89246 -0.48413 -3.89662 +H 3.09158 1.77535 -2.80913 +H 1.55837 1.00474 -2.42163 + +17 +-1724.71 +C 1.05747 0.10887 0.06897 +C 2.38730 0.01500 -0.03291 +C 3.13879 -1.28751 -0.03202 +C 4.15154 -1.32966 -1.17111 +C 4.97167 -0.04418 -1.19643 +C 4.04155 1.16396 -1.20615 +O 3.15166 1.16718 -0.08299 +H 0.57386 1.08016 0.09069 +H 0.42720 -0.77064 0.13738 +H 2.45990 -2.14408 -0.11276 +H 3.66484 -1.38425 0.92589 +H 4.81127 -2.19715 -1.05810 +H 3.62609 -1.44673 -2.12770 +H 5.60483 -0.00892 -0.30214 +H 5.62755 -0.02791 -2.07266 +H 4.63381 2.08378 -1.15561 +H 3.45445 1.20630 -2.13272 + +15 +-1580.61 +C 0.96118 0.14315 -0.14850 +C 2.25582 -0.00753 0.15329 +C 2.94784 -1.34979 0.13448 +C 4.43893 -1.24627 0.02836 +C 5.05204 -0.05771 -0.04309 +C 4.27810 1.22485 -0.00225 +O 2.97665 1.09317 0.58517 +H 0.48487 1.11653 -0.08167 +H 0.34376 -0.70003 -0.44668 +H 2.58118 -1.94785 -0.70878 +H 2.70249 -1.88746 1.05736 +H 5.01355 -2.16660 0.00160 +H 6.13088 0.00117 -0.14266 +H 4.82448 1.95159 0.60804 +H 4.18353 1.64447 -1.01069 + +15 +-1581.91 +C 0.89307 -0.12466 0.01349 +C 2.23007 -0.04938 -0.00720 +C 2.94233 1.27866 -0.05723 +C 4.47382 1.25712 -0.03552 +C 5.07803 -0.10253 -0.00684 +C 4.32623 -1.20429 0.01430 +O 2.95882 -1.23047 0.01368 +H 0.27273 0.76484 -0.00373 +H 0.39343 -1.08764 0.04641 +H 2.59846 1.89222 0.78686 +H 2.62128 1.80978 -0.96328 +H 4.83077 1.81826 0.83613 +H 4.85250 1.79049 -0.91681 +H 6.15992 -0.18635 -0.00152 +H 4.72729 -2.20920 0.03625 + +15 +-1588. +C 1.11655 -0.10592 0.12233 +C 2.43380 0.01193 -0.06585 +C 3.23694 1.27440 -0.03339 +C 4.49050 0.89126 -0.81077 +C 4.49312 -0.60260 -0.71058 +C 5.53860 -1.41576 -0.87938 +O 3.23829 -1.07027 -0.36819 +H 0.63494 -1.07593 0.05730 +H 0.49819 0.75678 0.34207 +H 3.49325 1.52622 1.00263 +H 2.72194 2.12528 -0.48917 +H 4.39547 1.19374 -1.85995 +H 5.38725 1.35308 -0.38687 +H 5.42680 -2.48886 -0.76498 +H 6.51931 -1.02966 -1.13262 + +17 +-1728.49 +C 1.00324 -0.08302 0.12019 +C 2.49807 0.00674 0.10069 +C 3.14893 1.16220 -0.11493 +C 4.64159 1.26352 -0.11732 +C 5.30037 -0.04406 0.30666 +C 4.48883 -1.22587 -0.20044 +O 3.14306 -1.19748 0.29038 +H 0.67291 -1.10227 -0.10312 +H 0.55683 0.57698 -0.63102 +H 0.61708 0.19283 1.10664 +H 2.59005 2.07908 -0.28051 +H 4.96888 1.53478 -1.12773 +H 4.96167 2.06929 0.55324 +H 6.32866 -0.08981 -0.06748 +H 5.34553 -0.08198 1.40207 +H 4.94204 -2.16191 0.14224 +H 4.46707 -1.25610 -1.29707 + +15 +-1585.29 +C 0.98791 0.00559 0.00549 +C 2.48410 0.04100 -0.00223 +C 3.16679 1.19711 -0.00875 +C 4.60090 1.20592 -0.02433 +C 5.25180 0.03768 -0.00454 +C 4.51996 -1.27133 0.03165 +O 3.08461 -1.20039 -0.00561 +H 0.61746 -1.02483 -0.01001 +H 0.58414 0.51668 -0.87445 +H 0.59516 0.48662 0.90705 +H 2.65315 2.15346 -0.00628 +H 5.12489 2.15443 -0.04916 +H 6.33559 0.01276 -0.01203 +H 4.83464 -1.88282 -0.82093 +H 4.79485 -1.81215 0.94374 + +15 +-1590.27 +C 1.05315 0.06577 -0.02945 +C 2.53486 -0.02929 -0.07527 +C 3.28310 -1.12801 0.02958 +C 4.65489 -0.73432 -0.06542 +C 5.71873 -1.53557 0.03688 +C 4.63166 0.74987 -0.28555 +O 3.24199 1.16068 -0.24733 +H 0.58682 -0.92426 0.01812 +H 0.67582 0.57367 -0.92164 +H 0.73659 0.63336 0.85199 +H 2.92581 -2.13607 0.17058 +H 6.72619 -1.14053 -0.04141 +H 5.61201 -2.60286 0.20515 +H 5.03814 1.01853 -1.26628 +H 5.17065 1.28851 0.50109 + +15 +-1590.23 +C 0.99959 -0.10076 0.00659 +C 2.48386 0.04424 -0.09187 +C 3.12042 1.22894 -0.06960 +C 4.61328 1.33322 -0.17321 +C 5.26658 -0.00797 -0.30712 +C 4.53926 -1.13151 -0.31987 +O 3.16661 -1.16123 -0.21428 +H 0.49357 0.86950 0.04754 +H 0.73378 -0.65950 0.90970 +H 0.61390 -0.64404 -0.86226 +H 2.56228 2.15442 0.02637 +H 5.00192 1.83552 0.71938 +H 4.87158 1.94790 -1.04223 +H 6.34659 -0.05250 -0.39435 +H 4.94584 -2.12845 -0.41352 + +15 +-1590.04 +C 1.06160 0.08765 -0.00333 +C 2.53424 -0.06074 -0.09462 +C 3.27623 -1.16665 0.01330 +C 4.71504 -0.79427 -0.16895 +C 4.62154 0.68692 -0.42512 +C 5.61373 1.53350 -0.71070 +O 3.29188 1.08587 -0.34889 +H 0.56332 -0.88463 0.04380 +H 0.67805 0.62067 -0.87875 +H 0.79149 0.65521 0.89211 +H 2.91384 -2.16515 0.19908 +H 5.28537 -1.00818 0.73927 +H 5.14807 -1.32247 -1.02232 +H 6.64114 1.19399 -0.77937 +H 5.40807 2.58325 -0.88805 + +17 +-1746.72 +C 1.46350 -0.25417 0.63979 +C 2.18055 0.42979 -0.26051 +C 3.00856 1.64098 0.06423 +C 4.48349 1.41362 -0.28341 +C 5.36431 2.61323 0.06913 +C 5.09145 3.77749 -0.78817 +C 4.86977 4.72844 -1.48534 +H 0.87710 -1.11788 0.34129 +H 1.43980 0.02963 1.68726 +H 2.16305 0.11056 -1.30093 +H 2.91639 1.89775 1.12669 +H 2.60906 2.48790 -0.50521 +H 4.58432 1.17671 -1.35079 +H 4.85217 0.54042 0.27050 +H 6.41549 2.32501 -0.05015 +H 5.22820 2.88307 1.12264 +H 4.67173 5.57341 -2.10504 + +19 +-1865.22 +C 1.03718 -0.04879 0.09839 +C 2.55589 0.04280 -0.01242 +C 2.97130 0.14953 -1.48205 +C 3.12262 1.18221 0.83136 +C 4.48864 0.66320 1.20916 +C 4.23287 -0.81861 1.37828 +O 3.13573 -1.16514 0.51932 +H 0.72873 -0.20149 1.13947 +H 0.65516 -0.90918 -0.46322 +H 0.55200 0.85691 -0.27865 +H 4.06111 0.13909 -1.59482 +H 2.58395 1.06414 -1.94324 +H 2.59983 -0.71019 -2.05221 +H 2.53194 1.32005 1.74570 +H 3.15603 2.14194 0.30752 +H 5.19770 0.83379 0.39093 +H 4.89924 1.12783 2.10998 +H 5.10500 -1.42441 1.11907 +H 3.93764 -1.05466 2.40573 + +17 +-1726.64 +C 0.92111 -0.02773 -0.02940 +C 2.45408 -0.04276 -0.05594 +C 3.00445 0.04814 1.36681 +C 3.00045 -1.27911 -0.79971 +C 3.40822 -0.68698 -2.09542 +C 3.33412 0.63391 -1.99622 +O 2.89118 1.13246 -0.79048 +H 0.50762 -0.04722 -1.04422 +H 0.54987 0.89201 0.43687 +H 0.52093 -0.88436 0.52329 +H 4.09878 0.10940 1.35890 +H 2.70820 -0.81712 1.96770 +H 2.64913 0.95744 1.86487 +H 2.24572 -2.06234 -0.92187 +H 3.87347 -1.71706 -0.30229 +H 3.75255 -1.23747 -2.95669 +H 3.59688 1.38029 -2.72729 + +17 +-1721.5 +C 1.13176 0.18144 -0.30317 +C 2.54380 -0.06937 0.22698 +C 3.15605 -1.39008 -0.26742 +C 3.77561 -1.26272 -1.62673 +C 4.00856 -0.05573 -2.16291 +C 3.69008 1.22486 -1.44932 +O 3.41738 1.03177 -0.05786 +H 0.76882 1.15924 0.03161 +H 0.44114 -0.58796 0.05572 +H 1.09398 0.18424 -1.39689 +H 2.46999 -0.12216 1.31992 +H 2.39914 -2.18127 -0.27220 +H 3.94897 -1.70224 0.42315 +H 4.04613 -2.16844 -2.16218 +H 4.45318 0.02386 -3.15060 +H 4.54820 1.90062 -1.51526 +H 2.84083 1.72648 -1.92363 + +17 +-1728.41 +C 0.98003 -0.02266 0.02142 +C 2.49399 0.01954 -0.15545 +C 3.05417 -1.24263 -0.81911 +C 3.43580 -0.73688 -2.15550 +C 3.27562 0.58319 -2.18043 +C 3.57584 1.50858 -3.30700 +O 2.81644 1.15160 -0.99955 +H 0.62646 0.90893 0.47578 +H 0.67897 -0.85902 0.65844 +H 0.47012 -0.11316 -0.94443 +H 2.96427 0.17827 0.82030 +H 2.32426 -2.05541 -0.87111 +H 3.94042 -1.60681 -0.28809 +H 3.80213 -1.34407 -2.96915 +H 3.80463 2.51236 -2.93590 +H 2.71430 1.58039 -3.97863 +H 4.44147 1.16234 -3.88310 + +17 +-1720.37 +C 1.02680 -0.01451 0.02657 +C 2.54175 0.00146 0.09742 +C 3.09600 1.19376 0.85919 +C 4.43210 0.65277 1.23731 +C 5.56360 1.36036 1.34849 +C 4.30649 -0.83418 1.34070 +O 3.00542 -1.15537 0.81430 +H 0.68175 -0.90071 -0.51699 +H 0.64348 0.87726 -0.47825 +H 0.58591 -0.07124 1.02787 +H 2.95805 -0.04152 -0.91776 +H 2.51629 1.39268 1.76787 +H 3.13359 2.09801 0.24595 +H 6.50862 0.87951 1.58033 +H 5.57096 2.43729 1.21007 +H 5.06261 -1.35615 0.74652 +H 4.34388 -1.17541 2.37918 + +17 +-1727.03 +C 1.00497 0.02530 0.05346 +C 2.52247 -0.00941 -0.10577 +C 3.00825 -1.25521 -0.86227 +C 3.31690 -0.67970 -2.19438 +C 3.65113 -1.51390 -3.37201 +C 3.26682 0.64358 -2.10157 +O 2.92740 1.15516 -0.86683 +H 0.69961 0.94396 0.56548 +H 0.64841 -0.83274 0.63021 +H 0.50320 0.02732 -0.91965 +H 2.99060 0.04623 0.88291 +H 2.25364 -2.04716 -0.89619 +H 3.91899 -1.65766 -0.40604 +H 3.84961 -0.89803 -4.25568 +H 2.82032 -2.18473 -3.60999 +H 4.54075 -2.11923 -3.17369 +H 3.47460 1.38545 -2.85552 + +19 +-1853.06 +C 1.07681 -0.09034 0.30903 +C 2.54496 0.10373 -0.00164 +C 3.28954 1.20247 0.77041 +C 4.29503 0.08252 1.10606 +C 4.57362 -0.10945 2.58751 +C 5.56324 0.07125 0.26092 +O 3.35897 -0.92465 0.62650 +H 0.69859 -0.99732 -0.17327 +H 0.49115 0.75568 -0.06405 +H 0.89908 -0.17924 1.38523 +H 2.73387 0.12474 -1.08282 +H 2.74647 1.61379 1.62758 +H 3.67009 2.02320 0.15714 +H 3.64601 -0.16631 3.16757 +H 5.16522 0.72414 2.98404 +H 5.13390 -1.03509 2.76727 +H 5.33615 0.15139 -0.80837 +H 6.12563 -0.85661 0.40997 +H 6.21517 0.91036 0.52590 + +17 +-1727.05 +C 0.96169 -0.08458 0.33200 +C 2.43902 -0.03328 -0.05442 +C 2.73530 1.28644 -0.77851 +C 4.04134 1.27470 -1.56217 +C 4.39806 -0.08110 -2.06232 +C 3.72943 -1.17723 -1.69305 +O 2.68429 -1.21791 -0.82659 +H 0.67257 0.77344 0.94346 +H 0.73766 -1.00550 0.88242 +H 0.33378 -0.10275 -0.56626 +H 3.05063 -0.10108 0.85577 +H 2.75091 2.10830 -0.05278 +H 1.92214 1.51003 -1.47612 +H 4.86467 1.64955 -0.94146 +H 3.94709 1.95932 -2.41231 +H 5.21550 -0.16610 -2.76945 +H 3.94827 -2.16406 -2.08044 + +17 +-1727.44 +C 1.05941 -0.05461 0.05376 +C 2.57600 0.00469 0.06634 +C 3.11651 1.18022 0.86475 +C 4.50622 0.70663 1.21451 +C 4.26059 -0.76084 1.33823 +C 5.00662 -1.62125 2.03484 +O 3.10056 -1.17609 0.70004 +H 0.71857 -0.92725 -0.51354 +H 0.63115 0.84554 -0.39689 +H 0.66050 -0.16638 1.06790 +H 2.95441 0.02999 -0.96394 +H 2.53475 1.33321 1.78313 +H 3.10962 2.11677 0.29945 +H 5.20592 0.90636 0.39603 +H 4.87773 1.16694 2.13405 +H 4.73129 -2.66935 2.08965 +H 5.89939 -1.30159 2.55998 + +19 +-1866.88 +C 1.05918 -0.06234 0.05322 +C 2.56980 0.05836 0.02371 +C 3.10717 1.18265 0.89044 +C 4.51027 0.69986 1.16642 +C 4.29486 -0.79539 1.34315 +C 5.49906 -1.62685 0.94421 +O 3.16877 -1.15086 0.52175 +H 0.73245 -0.90989 -0.55974 +H 0.58232 0.84744 -0.32429 +H 0.69873 -0.25411 1.06906 +H 2.91001 0.18233 -1.01199 +H 2.55054 1.25579 1.83252 +H 3.07332 2.15605 0.39407 +H 5.14927 0.90757 0.29983 +H 4.96548 1.16844 2.04414 +H 4.01905 -1.01749 2.38098 +H 5.73592 -1.48984 -0.11745 +H 5.28751 -2.69283 1.08044 +H 6.37872 -1.36447 1.53835 + +11 +-1277.49 +C 1.00000 0.00000 0.00000 +C 2.19016 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 4.13408 -0.70738 -1.15535 +C 4.54613 -1.29041 -2.10760 +C 4.11618 1.36117 0.00000 +C 4.51346 2.48307 0.00000 +H -0.06586 0.00282 -0.00487 +H 3.99023 -0.50383 0.90698 +H 4.91224 -1.80844 -2.96307 +H 4.86665 3.48890 -0.00487 + +19 +-1863.32 +C 0.98180 0.05951 0.10769 +C 2.50886 0.00456 -0.00756 +C 2.97899 -1.36226 -0.52230 +C 2.70695 -1.53603 -2.01422 +C 3.20196 -0.32947 -2.80102 +O 2.64421 0.87879 -2.28627 +C 3.02633 1.11213 -0.93060 +H 0.66634 1.01304 0.54423 +H 0.61397 -0.74124 0.75744 +H 0.48956 -0.03945 -0.86419 +H 2.92105 0.16158 0.99733 +H 2.50802 -2.17465 0.04308 +H 4.06013 -1.44751 -0.35243 +H 3.18581 -2.44990 -2.38199 +H 1.62782 -1.65062 -2.16991 +H 4.29620 -0.26358 -2.78007 +H 2.89762 -0.41882 -3.84872 +H 4.11895 1.18884 -0.87346 +H 2.61842 2.08355 -0.63098 + +17 +-1720.57 +C 1.01975 0.04551 0.07964 +C 2.35945 -0.00488 0.02349 +C 3.12284 -1.30090 -0.00292 +C 4.11330 -1.29222 -1.16347 +C 4.93353 -0.00695 -1.15915 +O 4.07761 1.13541 -1.20120 +C 3.22916 1.22029 -0.05474 +H 0.48714 0.99236 0.07715 +H 0.41812 -0.85759 0.11800 +H 2.45511 -2.16506 -0.09507 +H 3.66523 -1.41265 0.94404 +H 4.77254 -2.16495 -1.10754 +H 3.55509 -1.35841 -2.10623 +H 5.58177 0.05206 -0.27679 +H 5.57627 0.02579 -2.04472 +H 3.84073 1.32329 0.84934 +H 2.63152 2.13212 -0.15528 + +15 +-1599.06 +C 1.05763 -0.00417 0.02127 +C 2.39618 -0.01117 0.04027 +C 3.25681 1.21711 0.06051 +C 4.42722 0.84449 -0.83157 +C 4.51052 -0.64803 -0.65009 +O 5.49511 -1.30903 -0.96300 +C 3.24527 -1.24678 -0.08464 +H 0.48669 -0.92628 -0.04065 +H 0.49516 0.92413 0.06898 +H 3.60387 1.40120 1.08439 +H 2.74580 2.11452 -0.29968 +H 4.21523 1.05986 -1.88441 +H 5.35183 1.33575 -0.51923 +H 2.82715 -1.97354 -0.78418 +H 3.45637 -1.68637 0.89339 + +17 +-1722.49 +C 0.98598 -0.03974 0.07997 +C 2.47637 0.04536 -0.02904 +C 3.12698 1.21879 0.06726 +C 4.62250 1.28503 -0.03221 +C 5.24911 -0.09906 0.13493 +O 4.56847 -1.04960 -0.68528 +C 3.21645 -1.25173 -0.25540 +H 0.67336 -1.03143 0.43230 +H 0.52192 0.13472 -0.89618 +H 0.59250 0.69294 0.79227 +H 2.58636 2.15138 0.20053 +H 4.87811 1.69299 -1.01720 +H 5.02420 1.96381 0.72729 +H 6.29796 -0.07212 -0.17667 +H 5.22355 -0.42985 1.18056 +H 3.22197 -1.84880 0.66384 +H 2.72046 -1.83766 -1.03654 + +17 +-1723.77 +C 0.96668 0.11174 0.02229 +C 2.44629 -0.00827 0.00289 +C 3.20564 -1.10387 -0.07802 +C 2.77710 -2.52211 -0.17304 +C 4.64089 -0.72248 -0.05366 +O 4.66519 0.71504 -0.02419 +C 3.31517 1.19482 0.08835 +H 0.47533 -0.86333 -0.04701 +H 0.62385 0.72019 -0.82042 +H 0.63627 0.58834 0.95043 +H 3.64240 -3.18952 -0.24621 +H 2.15900 -2.68316 -1.06229 +H 2.20640 -2.81523 0.71458 +H 5.14802 -1.09886 0.83951 +H 5.17303 -1.06024 -0.94754 +H 3.12690 1.89805 -0.72889 +H 3.20557 1.70981 1.04733 + +15 +-1583.94 +C 0.97027 0.03822 0.00103 +C 2.46734 0.06528 -0.00926 +C 3.15383 1.21762 0.01014 +C 4.58805 1.17641 -0.00097 +C 5.22495 0.00237 -0.01879 +O 4.62373 -1.22532 -0.03175 +C 3.18385 -1.26537 -0.04283 +H 0.59096 -0.98907 0.00374 +H 0.56921 0.53672 -0.88750 +H 0.58083 0.53602 0.89502 +H 2.66189 2.18437 0.03361 +H 5.13765 2.11132 0.00842 +H 6.30268 -0.09395 -0.02319 +H 2.87874 -1.86426 0.82287 +H 2.88971 -1.81283 -0.94562 + +15 +-1590.78 +C 0.99281 0.04592 0.00396 +C 2.47209 -0.03539 0.03611 +C 3.24683 -1.11995 0.01334 +C 4.61005 -0.68943 0.06330 +C 5.68867 -1.47191 0.06167 +O 4.69877 0.69346 0.11671 +C 3.33587 1.17604 0.10293 +H 0.53770 -0.94810 -0.05419 +H 0.66052 0.62021 -0.86631 +H 0.61766 0.53644 0.90743 +H 2.92113 -2.14721 -0.03343 +H 6.68074 -1.03520 0.10247 +H 5.61084 -2.55211 0.02043 +H 3.20343 1.82036 -0.77195 +H 3.16109 1.75194 1.01718 + +15 +-1603.82 +C 1.01203 0.02744 0.06644 +C 2.49820 0.00221 -0.01305 +C 3.27594 -1.08645 -0.07054 +C 4.73428 -0.77406 -0.14532 +C 4.67967 0.73620 -0.12712 +O 5.67936 1.44796 -0.17927 +C 3.27365 1.28360 -0.03686 +H 0.59067 -0.98308 0.06218 +H 0.59418 0.56996 -0.78737 +H 0.68821 0.52408 0.98641 +H 2.90488 -2.10378 -0.06497 +H 5.27027 -1.14806 0.72926 +H 5.17368 -1.12989 -1.07929 +H 3.04362 1.88112 -0.92177 +H 3.14820 1.85119 0.88788 + +17 +-1731.09 +C 1.01392 0.03754 0.00880 +C 2.49898 -0.00302 -0.02800 +C 3.27940 -1.08969 -0.10588 +C 4.73397 -0.73235 -0.07262 +C 4.71364 0.77816 -0.34006 +O 4.92309 1.02561 -1.73540 +C 3.31290 1.25635 0.06711 +H 0.58181 -0.96613 -0.06058 +H 0.62846 0.62839 -0.82808 +H 0.66764 0.49061 0.94298 +H 2.92191 -2.10950 -0.14931 +H 5.14118 -0.96091 0.91768 +H 5.29255 -1.27972 -0.83753 +H 5.50399 1.30460 0.20314 +H 4.21444 0.55863 -2.21421 +H 2.93534 2.03230 -0.60597 +H 3.30076 1.62172 1.09954 + +19 +-1861.33 +C 0.96464 -0.00533 0.01461 +C 2.49210 0.01787 -0.01579 +C 2.97286 0.13090 -1.47190 +C 3.07385 1.13391 0.84000 +C 4.45764 0.61754 1.18123 +O 4.39264 -0.81585 1.15261 +C 3.10061 -1.20803 0.66167 +H 0.58575 -0.08795 1.03957 +H 0.57206 -0.85679 -0.55236 +H 0.54916 0.91111 -0.41867 +H 4.06494 0.11481 -1.54961 +H 2.62118 1.06287 -1.92815 +H 2.59079 -0.70091 -2.07448 +H 2.49707 1.24670 1.76638 +H 3.10242 2.11082 0.34857 +H 5.19974 0.93475 0.44125 +H 4.79363 0.94892 2.16807 +H 3.21702 -2.06347 -0.01081 +H 2.51132 -1.53248 1.52672 + +13 +-1449.2 +C 2.78924 -0.71167 2.76813 +C 3.14889 -0.40953 1.66200 +C 3.58750 -0.04836 0.30771 +C 4.14940 1.34150 0.30789 +C 5.42090 1.63646 0.00000 +C 5.89023 2.96181 0.00000 +C 6.28751 4.08371 0.00000 +H 2.47306 -0.97653 3.75102 +H 2.73936 -0.08815 -0.38491 +H 4.32644 -0.77475 -0.04964 +H 3.45705 2.14170 0.56403 +H 6.12454 0.85077 -0.25959 +H 6.64161 5.08818 0.00175 + +17 +-1726.03 +C 0.90987 -0.02314 0.14886 +C 2.42539 -0.00567 -0.02077 +C 2.82381 0.02393 -1.49832 +C 3.14517 1.09443 0.83043 +C 4.12616 -0.01066 1.27568 +O 5.22936 -0.00829 1.77829 +C 3.16713 -1.11899 0.79196 +H 0.62450 -0.04401 1.20600 +H 0.47341 -0.90551 -0.33094 +H 0.45601 0.86653 -0.30059 +H 3.91204 0.03727 -1.62358 +H 2.42135 0.91471 -1.99257 +H 2.43961 -0.85747 -2.02270 +H 2.56736 1.50314 1.66533 +H 3.60740 1.91038 0.26959 +H 3.64551 -1.90582 0.20401 +H 2.59803 -1.56781 1.61237 + +19 +-1849.53 +C 0.92431 -0.02138 0.19886 +C 2.42730 -0.00548 -0.06569 +C 2.72743 0.01873 -1.56372 +C 3.19221 1.07142 0.74822 +C 4.16605 -0.01110 1.25173 +O 5.49528 0.00758 0.69697 +C 3.20954 -1.09353 0.71664 +H 0.70305 -0.03909 1.27211 +H 0.45733 -0.90498 -0.25060 +H 0.44335 0.86774 -0.22421 +H 3.80259 0.03102 -1.76777 +H 2.29259 0.90809 -2.03371 +H 2.30793 -0.86401 -2.05939 +H 2.61538 1.53672 1.55610 +H 3.65115 1.87186 0.15831 +H 4.24258 -0.02634 2.34561 +H 5.37997 0.02027 -0.26777 +H 3.68077 -1.86903 0.10368 +H 2.64017 -1.59132 1.51041 + +19 +-1850.56 +C 0.97465 -0.01418 0.10876 +C 2.48683 0.01127 0.02490 +C 3.21523 1.06693 0.89314 +C 4.31260 0.00141 1.17182 +C 4.80731 -0.03627 2.60850 +O 5.46122 0.04755 0.29426 +C 3.24797 -1.07680 0.82225 +H 0.57455 -0.87902 -0.43026 +H 0.54961 0.88833 -0.34221 +H 0.62713 -0.07074 1.14540 +H 2.81119 0.05181 -1.02472 +H 2.65853 1.38678 1.78235 +H 3.54629 1.95818 0.35206 +H 3.97802 -0.07008 3.32301 +H 5.40742 0.85145 2.83565 +H 5.43251 -0.91889 2.78084 +H 5.10493 0.06572 -0.60948 +H 3.60582 -1.91987 0.22402 +H 2.70290 -1.47132 1.68857 + +19 +-1846.75 +C 0.93145 0.00556 0.07024 +C 2.44577 0.02741 0.01933 +C 3.15438 1.04993 0.94159 +C 4.23330 -0.02801 1.22452 +C 5.49029 0.01347 0.36541 +O 6.31586 1.09318 0.78769 +C 3.18079 -1.08591 0.80567 +H 0.54053 -0.85039 -0.48851 +H 0.51887 0.91567 -0.37599 +H 0.56268 -0.06447 1.09841 +H 2.79634 0.09791 -1.02057 +H 2.57924 1.32744 1.83298 +H 3.49409 1.96526 0.44925 +H 4.50227 -0.10002 2.28559 +H 5.26936 0.13771 -0.69892 +H 6.06526 -0.90975 0.48749 +H 5.83548 1.91821 0.60582 +H 3.54631 -1.92269 0.20360 +H 2.61343 -1.48863 1.65318 + +17 +-1743.6 +C 1.00140 0.01047 -0.04643 +C 2.51799 -0.02112 0.05011 +C 3.08051 1.11630 0.90501 +C 4.50437 0.68050 1.22484 +C 4.35816 -0.81656 1.29267 +O 5.21074 -1.56566 1.75189 +C 3.04370 -1.28939 0.72553 +H 0.63664 -0.82509 -0.65200 +H 0.66368 0.94137 -0.51268 +H 0.53540 -0.06017 0.94181 +H 2.94258 0.05056 -0.96059 +H 2.50529 1.22409 1.83351 +H 3.05713 2.07819 0.38290 +H 5.19324 0.93465 0.41482 +H 4.85154 1.09060 2.17559 +H 3.19705 -2.09606 0.00414 +H 2.40251 -1.62110 1.54774 + +19 +-1867.06 +C 0.99456 0.00744 -0.00783 +C 2.51360 0.00043 0.03954 +C 3.08544 1.12637 0.89751 +C 4.49968 0.65442 1.18254 +C 4.35097 -0.84647 1.41422 +O 5.49617 -1.54660 0.95777 +C 3.08987 -1.27827 0.65844 +H 0.62366 -0.81291 -0.62970 +H 0.62431 0.94864 -0.42834 +H 0.56374 -0.10588 0.99211 +H 2.90208 0.10227 -0.98342 +H 2.52424 1.23555 1.83395 +H 3.07237 2.09000 0.37673 +H 5.15897 0.86149 0.33044 +H 4.92972 1.15826 2.05497 +H 4.23320 -1.05828 2.48296 +H 5.58858 -1.38171 0.00415 +H 3.29275 -2.03175 -0.11118 +H 2.37961 -1.72054 1.36703 + +13 +-1408.88 +C 1.05705 -0.10270 -0.00639 +C 2.52006 0.09050 0.00076 +C 3.33317 1.20590 0.00278 +C 4.66692 0.72808 0.01032 +C 4.57073 -0.63885 0.01225 +O 5.44094 -1.62678 0.01835 +O 3.27963 -1.04346 0.00647 +H 0.53380 0.85848 0.00221 +H 0.74135 -0.67056 0.87422 +H 0.74792 -0.65133 -0.90133 +H 3.00441 2.23572 -0.00074 +H 5.58206 1.30122 0.01387 +H 4.87352 -2.41706 0.01698 + +13 +-1414.66 +C 1.10590 -0.04925 0.08588 +C 2.43364 0.02046 -0.04467 +C 3.24996 1.25596 0.01382 +C 4.44564 0.84167 -0.79372 +C 4.42404 -0.65264 -0.68420 +O 5.36978 -1.37813 -0.95977 +O 3.19123 -1.11443 -0.30967 +H 0.59023 -1.00158 0.00838 +H 0.50576 0.83475 0.27259 +H 3.53489 1.47071 1.04983 +H 2.75291 2.13367 -0.40845 +H 4.34324 1.12084 -1.84770 +H 5.37138 1.25223 -0.38258 + +13 +-1417.93 +C 1.05608 0.05621 -0.01984 +C 2.53798 -0.04515 -0.07881 +C 3.28257 -1.14199 -0.01602 +C 4.70461 -0.75812 -0.12054 +C 4.56335 0.74019 -0.25652 +O 5.50511 1.51392 -0.38072 +O 3.24828 1.14398 -0.22427 +H 0.58652 -0.93176 0.02405 +H 0.67444 0.57224 -0.90632 +H 0.74905 0.61862 0.86711 +H 2.91909 -2.15280 0.09382 +H 5.25713 -1.00795 0.78782 +H 5.17083 -1.17999 -1.01350 + +15 +-1549.26 +C 1.00301 -0.10806 0.20063 +C 2.48429 0.07922 -0.09350 +C 2.79643 0.11748 -1.58286 +C 3.19047 1.15296 0.75113 +C 3.94331 -0.05895 1.32399 +O 4.81403 -0.26043 2.13821 +O 3.27115 -0.96017 0.56281 +H 0.81638 -0.19626 1.27588 +H 0.61930 -1.01521 -0.27798 +H 0.42302 0.74258 -0.17120 +H 3.87497 0.18555 -1.76534 +H 2.32162 0.98230 -2.05798 +H 2.43283 -0.78669 -2.08410 +H 2.57856 1.67694 1.48875 +H 3.83139 1.85612 0.21453 + +11 +-1283.19 +C 1.00000 0.00000 0.00000 +C 2.19016 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 4.11618 1.36117 0.00000 +C 4.51346 2.48307 0.00000 +C 5.02528 3.92623 0.00000 +C 5.42681 5.05822 0.00000 +H -0.06572 0.00591 0.00000 +H 4.01199 -0.53452 -0.87854 +H 4.01199 -0.53452 0.87854 +H 5.78161 6.06143 0.00000 + +17 +-1648.41 +C 0.99344 -0.11059 0.30530 +C 2.39274 0.19984 -0.18676 +C 3.21611 1.18688 0.64510 +C 4.09470 -0.02471 0.98321 +C 5.54691 0.01657 0.53041 +O 6.26011 1.00316 1.27377 +O 3.30248 -0.88428 0.12032 +H 0.56137 -0.94191 -0.26112 +H 0.33976 0.75816 0.17723 +H 0.98915 -0.38498 1.36552 +H 2.41089 0.41982 -1.26068 +H 2.70354 1.63133 1.50277 +H 3.69896 1.97473 0.06023 +H 3.99892 -0.34975 2.02695 +H 5.63848 0.24792 -0.53616 +H 6.02836 -0.94952 0.71018 +H 6.01845 1.87311 0.91293 + +15 +-1559.6 +C 1.03571 -0.02681 0.04793 +C 2.55176 0.02888 0.04243 +C 3.10836 1.18017 0.84873 +C 4.47814 0.66870 1.22246 +C 4.23892 -0.80851 1.32068 +O 4.97721 -1.61108 1.86654 +O 3.08443 -1.14117 0.66910 +H 0.68604 -0.89673 -0.51834 +H 0.60439 0.87586 -0.39492 +H 0.64763 -0.14139 1.06603 +H 2.91763 0.05460 -0.99122 +H 2.51933 1.34152 1.76038 +H 3.13518 2.12126 0.29230 +H 5.21340 0.86050 0.43574 +H 4.81459 1.07970 2.17684 + +17 +-1700.7 +C 0.92414 0.08738 0.40596 +C 2.36413 0.15201 -0.09917 +C 3.27805 1.09009 0.72063 +C 3.92637 -0.19072 1.22951 +O 3.10252 -1.01073 0.37418 +C 2.43113 0.39706 -1.57252 +C 2.50681 -0.61570 -2.44400 +H 0.88876 -0.09684 1.48555 +H 0.36892 -0.72137 -0.08251 +H 0.39590 1.02805 0.21336 +H 2.78230 1.68925 1.48994 +H 3.95496 1.73197 0.14791 +H 4.98835 -0.30252 0.99401 +H 3.75302 -0.41558 2.28578 +H 2.40233 1.42383 -1.92501 +H 2.53338 -1.65088 -2.11267 +H 2.54995 -0.43104 -3.51240 + +15 +-1544.06 +C 0.98371 -0.07049 0.21183 +C 2.46987 0.07821 -0.07007 +C 3.19961 1.14330 0.77034 +C 4.08614 -0.01387 1.22117 +O 3.22040 -0.98230 0.58324 +C 2.77424 0.09044 -1.48949 +C 3.03383 0.09573 -2.66167 +H 0.78881 -0.15344 1.28699 +H 0.57490 -0.96896 -0.26481 +H 0.42342 0.79491 -0.15965 +H 2.60811 1.59353 1.57342 +H 3.71904 1.93275 0.21983 +H 5.09033 -0.03382 0.78699 +H 4.14324 -0.16723 2.30197 +H 3.26957 0.08933 -3.70162 + +17 +-1702.2 +C 0.94014 -0.18016 0.35509 +C 2.23414 0.43687 -0.13702 +C 3.06019 1.22269 0.88611 +C 4.04005 0.04495 0.80669 +O 3.27201 -0.56652 -0.26361 +C 5.44991 0.40548 0.50505 +C 5.88364 0.59720 -0.74687 +H 0.52204 -0.85200 -0.40127 +H 0.19802 0.59755 0.56074 +H 1.09078 -0.75669 1.27384 +H 2.10021 0.97044 -1.08564 +H 2.59596 1.36770 1.86586 +H 3.42821 2.18467 0.51578 +H 3.99724 -0.59969 1.69422 +H 6.13250 0.50656 1.34276 +H 5.22444 0.49128 -1.60383 +H 6.91956 0.85401 -0.94293 + +15 +-1544.56 +C 0.97636 -0.05495 0.16202 +C 2.45928 0.13675 -0.07013 +C 3.18681 1.14311 0.83010 +C 4.14106 -0.02101 1.12452 +O 3.22637 -0.96019 0.49483 +C 5.40651 -0.01084 0.41960 +C 6.44634 -0.00677 -0.17827 +H 0.60553 -0.91323 -0.40768 +H 0.41970 0.82942 -0.16405 +H 0.75137 -0.22778 1.21952 +H 2.69562 0.25140 -1.13569 +H 2.62054 1.48587 1.70204 +H 3.61050 2.00761 0.31146 +H 4.24213 -0.23905 2.19396 +H 7.36540 -0.01333 -0.71836 + +15 +-1509.18 +C 1.09743 -0.10243 0.25556 +C 2.56587 0.05942 -0.13356 +C 3.30593 1.12734 0.70233 +C 3.98284 -0.05338 1.38727 +O 3.35787 -0.99706 0.49195 +C 2.76545 0.12664 -1.69879 +O 2.20149 -0.54228 -2.56536 +H 0.97472 -0.18882 1.34073 +H 0.67026 -1.00297 -0.19848 +H 0.51080 0.75882 -0.08142 +H 2.68300 1.74435 1.35605 +H 3.99061 1.77253 0.14439 +H 5.07284 -0.07858 1.30468 +H 3.68304 -0.22853 2.42426 +H 3.49726 0.88699 -2.02029 + +15 +-1510.34 +C 0.96903 -0.02646 0.13979 +C 2.45780 0.13108 -0.08428 +C 3.19635 1.10739 0.83751 +C 4.12715 -0.07987 1.12117 +O 3.19127 -0.99285 0.47246 +C 5.54493 -0.06949 0.47766 +O 5.89545 0.52417 -0.54323 +H 0.57650 -0.86080 -0.45014 +H 0.43623 0.88005 -0.16442 +H 0.73780 -0.21891 1.19267 +H 2.70602 0.25541 -1.14584 +H 2.63394 1.45345 1.70974 +H 3.64853 1.96462 0.33218 +H 4.18785 -0.31420 2.19147 +H 6.29195 -0.65333 1.04026 + +15 +-1604.99 +C 0.95863 -0.12788 -0.00374 +C 2.42334 0.06653 -0.00428 +C 3.24193 1.18214 -0.00084 +C 2.82447 2.60425 0.00493 +C 4.57277 0.67771 -0.00410 +C 4.47308 -0.69330 -0.00938 +O 3.17089 -1.07198 -0.00955 +H 0.43017 0.83008 0.00863 +H 0.64940 -0.69784 0.87781 +H 0.64621 -0.67680 -0.89754 +H 3.69188 3.27241 0.01154 +H 2.22165 2.82391 0.89215 +H 2.22824 2.83280 -0.88456 +H 5.49254 1.24486 -0.00285 +H 5.19387 -1.49792 -0.01326 + +19 +-1864.42 +C 1.00195 0.00226 -0.05494 +C 2.51961 0.03664 0.01137 +C 3.06229 1.12798 0.91080 +C 4.46806 0.63592 1.17581 +O 4.40967 -0.79743 1.18235 +C 3.14161 -1.20867 0.64116 +C 3.36673 -2.33987 -0.34707 +H 0.65792 -0.81718 -0.69235 +H 0.61439 0.93902 -0.46731 +H 0.56085 -0.13509 0.93837 +H 2.91947 0.18523 -1.00054 +H 2.49904 1.17145 1.85045 +H 3.04218 2.12124 0.45385 +H 5.15149 0.93678 0.37366 +H 4.86779 0.99459 2.12784 +H 2.53578 -1.56982 1.48071 +H 4.05322 -2.03132 -1.14462 +H 2.42894 -2.67246 -0.79867 +H 3.83677 -3.19232 0.15374 + +15 +-1591.49 +C 2.30627 0.64462 2.24124 +C 2.99987 0.20225 1.36617 +C 3.86153 -0.33461 0.30241 +C 4.66629 0.76393 -0.39794 +C 5.68287 1.47376 0.50085 +C 6.75731 0.57409 0.94679 +C 7.63212 -0.15990 1.31945 +H 1.69802 1.04028 3.02139 +H 3.23285 -0.83582 -0.44355 +H 4.52818 -1.10184 0.71103 +H 3.97588 1.51520 -0.80308 +H 5.18747 0.32085 -1.25642 +H 5.18600 1.92292 1.36778 +H 6.12759 2.30209 -0.06369 +H 8.40523 -0.81167 1.65509 + +15 +-1582.74 +C 1.02682 0.01191 0.11541 +C 2.36244 0.02672 0.04888 +C 3.22100 1.24202 0.02362 +C 4.39647 0.72514 -0.77847 +O 4.54622 -0.66196 -0.43741 +C 3.26729 -1.08670 -0.10145 +C 3.00879 -2.38233 0.09229 +H 0.45989 -0.91207 0.08686 +H 0.46188 0.93498 0.19574 +H 3.53328 1.49620 1.04361 +H 2.75761 2.11733 -0.43939 +H 4.22070 0.80323 -1.85908 +H 5.32144 1.25911 -0.53986 +H 2.03008 -2.73979 0.38601 +H 3.79543 -3.11827 -0.03435 + +15 +-1590.76 +C 0.99321 0.02058 0.05610 +C 2.47831 -0.02454 0.05060 +C 3.25673 -1.10039 -0.08273 +C 4.68065 -0.68540 -0.03171 +O 4.67488 0.74662 0.14336 +C 3.33756 1.11993 0.19269 +C 2.98157 2.39545 0.35447 +H 0.56342 -0.97996 -0.06209 +H 0.62102 0.64081 -0.76585 +H 0.62075 0.43206 0.99990 +H 2.92051 -2.11755 -0.20866 +H 5.20419 -1.14211 0.81371 +H 5.20466 -0.92521 -0.96193 +H 3.74091 3.16412 0.44996 +H 1.94451 2.70510 0.39641 + +15 +-1584.85 +C 0.93435 -0.08602 -0.08816 +C 2.45242 0.00539 0.00521 +C 3.12329 -1.22519 -0.53793 +C 3.94514 -0.85381 -1.51925 +O 3.94947 0.50618 -1.76707 +C 3.04876 1.08476 -0.87608 +C 2.79190 2.39603 -0.87490 +H 0.46386 0.80778 0.33611 +H 0.56113 -0.95307 0.46823 +H 0.59332 -0.18203 -1.12568 +H 2.76222 0.15385 1.04615 +H 2.97305 -2.23201 -0.18189 +H 4.59755 -1.44340 -2.13833 +H 3.29237 3.05547 -1.57604 +H 2.08255 2.83308 -0.18194 + +17 +-1725.4 +C 0.94577 -0.00268 0.07036 +C 2.46244 -0.00516 0.04668 +C 3.16504 1.08645 0.90667 +C 4.15137 -0.02117 1.34072 +O 5.26162 -0.01945 1.82583 +C 3.16354 -1.12652 0.88907 +C 3.76200 -2.27418 0.10295 +H 0.55199 -0.87133 -0.46712 +H 0.55496 0.89782 -0.41402 +H 0.55833 -0.03273 1.09380 +H 2.81771 0.02155 -0.99435 +H 2.57947 1.48195 1.74190 +H 3.61531 1.90538 0.34231 +H 2.56074 -1.48577 1.73375 +H 4.38892 -1.91851 -0.72119 +H 2.97154 -2.90297 -0.31914 +H 4.38048 -2.90343 0.75098 + +19 +-1848. +C 0.96477 -0.02168 0.04082 +C 2.48020 0.00097 0.01745 +C 3.16682 1.05855 0.91720 +C 4.24898 0.00331 1.24500 +O 5.45893 0.07241 0.46238 +C 3.20684 -1.08652 0.86284 +C 3.69209 -2.31351 0.11489 +H 0.58551 -0.88648 -0.51208 +H 0.55980 0.88094 -0.42642 +H 0.57701 -0.07697 1.06329 +H 2.84671 0.04952 -1.01782 +H 2.58325 1.36853 1.79215 +H 3.51687 1.95330 0.39449 +H 4.51658 -0.01854 2.30710 +H 5.17201 0.15314 -0.46254 +H 2.62431 -1.39957 1.74174 +H 4.25548 -2.04792 -0.78530 +H 2.84434 -2.93456 -0.19188 +H 4.33970 -2.92119 0.75383 + +17 +-1725.09 +C 0.95804 0.05524 -0.00139 +C 2.47981 0.02257 0.00360 +C 3.07430 1.12767 0.85474 +C 4.44052 0.56862 1.18771 +O 4.25730 -0.84045 1.38407 +C 3.12510 -1.17211 0.64859 +C 2.69659 -2.43676 0.61673 +H 0.55067 -0.72593 -0.65174 +H 0.59575 1.01958 -0.37323 +H 0.54631 -0.09521 1.00281 +H 2.85235 0.11242 -1.02478 +H 2.49521 1.26794 1.77673 +H 3.12930 2.09065 0.33858 +H 5.15095 0.71668 0.36580 +H 4.85707 1.01322 2.09636 +H 1.80913 -2.72981 0.06837 +H 3.24137 -3.21293 1.14491 + +13 +-1406.28 +C 0.86529 -0.04256 -0.00566 +C 2.34469 0.00275 -0.00285 +C 3.15076 1.11770 -0.00381 +O 2.92914 2.41544 -0.00708 +O 4.46203 0.78818 -0.00083 +C 4.51585 -0.56985 0.00203 +C 3.24569 -1.09982 0.00098 +H 0.43241 0.96318 0.00420 +H 0.49798 -0.57729 0.87561 +H 0.50121 -0.55878 -0.89926 +H 3.82729 2.78983 -0.00641 +H 5.50794 -0.99970 0.00453 +H 2.99649 -2.15227 0.00255 + +11 +-1273.69 +C 1.04697 0.01374 -0.10670 +C 2.37246 -0.06200 0.02662 +C 3.17394 -1.22387 0.17183 +C 4.41525 -0.76245 0.26589 +O 4.57199 0.62323 0.20095 +C 3.28827 1.11391 0.04767 +O 2.97516 2.28662 -0.05066 +H 0.55476 0.97724 -0.21033 +H 0.42217 -0.87244 -0.11620 +H 2.84735 -2.24904 0.19938 +H 5.33636 -1.30764 0.38707 + +13 +-1413.17 +C 1.05158 -0.02579 0.09370 +C 2.38221 0.05596 0.00490 +C 3.23987 1.26202 0.02701 +C 4.40631 0.76789 -0.79215 +O 4.49167 -0.64018 -0.55695 +C 3.26341 -1.11549 -0.20505 +O 2.95797 -2.28548 -0.07350 +H 0.54682 -0.98817 0.03878 +H 0.43634 0.85818 0.22176 +H 3.55197 1.47214 1.05713 +H 2.77873 2.15669 -0.39868 +H 4.25935 0.93379 -1.86543 +H 5.34303 1.24671 -0.49130 + +13 +-1422.05 +C 0.99925 0.04751 0.01395 +C 2.47361 -0.04758 0.00927 +C 3.27486 -1.10940 -0.05184 +C 4.69007 -0.69872 -0.02820 +O 4.64386 0.72430 0.05264 +C 3.34479 1.13151 0.07610 +O 2.96490 2.28715 0.14166 +H 0.53583 -0.94193 -0.05645 +H 0.64911 0.64364 -0.83479 +H 0.64707 0.51923 0.93668 +H 2.94599 -2.13630 -0.11078 +H 5.21637 -1.09375 0.84533 +H 5.21676 -0.99234 -0.94063 + +17 +-1763.5 +C 0.89935 -0.55347 0.00452 +C 2.35632 -0.21270 0.08447 +C 2.93986 1.00087 -0.04491 +C 2.10251 2.19869 -0.11269 +C 2.43229 3.31790 -0.77146 +C 4.39631 1.11045 0.09868 +C 5.30893 0.23248 -0.34009 +H 0.76808 -1.44057 -0.62408 +H 0.29001 0.24113 -0.43379 +H 0.51416 -0.78401 1.00224 +H 2.98520 -1.08579 0.25166 +H 1.15283 2.17264 0.41709 +H 3.35989 3.40705 -1.32774 +H 1.76266 4.17166 -0.77588 +H 4.74705 2.01933 0.58552 +H 5.03637 -0.67697 -0.86432 +H 6.36735 0.42257 -0.19303 + +21 +-2046.51 +C 0.92271 0.13806 -0.27000 +C 2.41098 0.11174 -0.00438 +C 2.73270 -0.00160 1.46826 +C 3.29160 -0.63292 -0.98501 +C 3.36870 0.87803 -0.93760 +C 2.81031 1.65570 -2.10781 +C 4.62468 1.50426 -0.37483 +H 0.67633 -0.00045 -1.32665 +H 0.49825 1.09135 0.06080 +H 0.42241 -0.66746 0.27857 +H 3.78721 -0.22050 1.65913 +H 2.15433 -0.81275 1.92420 +H 2.47657 0.93090 1.98181 +H 2.82832 -1.10179 -1.84735 +H 4.12680 -1.20831 -0.59853 +H 2.02683 1.11400 -2.64497 +H 3.60078 1.87120 -2.83491 +H 2.39527 2.60798 -1.76231 +H 5.15444 0.84573 0.31929 +H 4.37933 2.43286 0.15039 +H 5.32678 1.74288 -1.18110 + +17 +-1642.9 +C 0.84305 0.00205 -0.20705 +C 2.32413 -0.00158 0.07207 +C 2.65949 0.00846 1.54294 +C 3.25460 -0.76400 -0.84680 +O 2.64893 -1.46965 -1.94246 +C 3.22074 0.74413 -0.89351 +O 4.33914 1.43809 -0.31596 +H 0.61861 0.09485 -1.27453 +H 0.36342 0.84333 0.30359 +H 0.38733 -0.92503 0.15490 +H 3.73586 -0.07903 1.72709 +H 2.17062 -0.83036 2.04906 +H 2.31318 0.93878 2.00430 +H 4.12041 -1.23898 -0.39573 +H 2.35862 -0.87379 -2.65357 +H 2.75360 1.21812 -1.75092 +H 5.15752 0.91571 -0.37449 + +15 +-1544.19 +C 0.87819 -0.02369 0.12572 +C 2.38967 0.02411 -0.04631 +C 2.81480 0.03597 -1.50769 +C 3.11737 1.03726 0.85391 +O 3.76614 -0.04119 1.57906 +C 3.15990 -0.99818 0.82902 +O 3.26704 -2.19942 0.91313 +H 0.59360 -0.05535 1.18331 +H 0.45705 -0.91194 -0.35724 +H 0.40747 0.85928 -0.31929 +H 3.90559 0.04701 -1.60999 +H 2.42331 0.92106 -2.02006 +H 2.44228 -0.85115 -2.03099 +H 2.48736 1.63867 1.51681 +H 3.85139 1.68408 0.36316 + +13 +-1412.53 +C 0.98491 0.00279 -0.07934 +C 2.49641 -0.03195 0.05256 +C 3.10535 -1.23661 -0.55826 +C 3.93185 -0.84487 -1.51639 +O 4.02775 0.51423 -1.72434 +C 3.15723 1.04448 -0.79577 +O 2.94926 2.24615 -0.67988 +H 0.58381 0.92820 0.34794 +H 0.52496 -0.84077 0.44614 +H 0.66654 -0.03470 -1.12761 +H 2.81983 0.07434 1.09269 +H 2.91782 -2.25750 -0.26226 +H 4.54871 -1.44555 -2.16437 + +15 +-1525.05 +C 0.91139 0.02635 0.12082 +C 2.42315 0.05970 0.01400 +C 3.16113 1.08691 0.92350 +C 4.20526 -0.02371 1.16441 +O 5.36596 -0.05151 1.51863 +C 3.19658 -1.11603 0.69641 +O 3.73877 -2.10637 -0.19969 +H 0.50555 -0.81945 -0.44359 +H 0.47844 0.94325 -0.29165 +H 0.58133 -0.06845 1.15999 +H 2.71403 0.17352 -1.04106 +H 2.63385 1.37881 1.83640 +H 3.54455 1.97143 0.41099 +H 2.68053 -1.58440 1.54231 +H 4.67266 -2.19727 0.06797 + +17 +-1651.31 +C 0.90809 0.02988 0.08198 +C 2.41997 0.04705 -0.01331 +C 3.15853 1.05083 0.90262 +C 4.21985 -0.03420 1.16800 +O 5.43019 0.02750 0.37976 +C 3.17692 -1.09859 0.71059 +O 3.68462 -2.13449 -0.15215 +H 0.49817 -0.81577 -0.47876 +H 0.48660 0.94779 -0.33856 +H 0.56852 -0.05536 1.11870 +H 2.73260 0.14533 -1.06360 +H 2.60608 1.34490 1.80196 +H 3.51745 1.95442 0.40058 +H 4.48631 -0.12086 2.22762 +H 5.12961 0.13149 -0.54201 +H 2.63306 -1.53436 1.55638 +H 4.61907 -2.23273 0.10662 + +15 +-1521.74 +C 0.91013 -0.01404 0.15206 +C 2.40852 0.05336 -0.04730 +C 3.17411 1.08991 0.82134 +C 4.20377 0.02144 1.26648 +O 5.51333 0.10676 0.66282 +C 3.23870 -1.03743 0.65420 +O 3.18644 -2.24909 0.66948 +H 0.48905 -0.87516 -0.37751 +H 0.42945 0.88789 -0.24243 +H 0.64391 -0.10410 1.21080 +H 2.66986 0.12173 -1.11111 +H 2.59694 1.50552 1.65599 +H 3.59363 1.92652 0.25277 +H 4.29661 -0.05955 2.35461 +H 5.41500 -0.23794 -0.24280 + +15 +-1557.24 +C 0.99626 -0.00477 0.03478 +C 2.51227 0.03100 0.00513 +C 3.09033 1.15558 0.83797 +C 4.44741 0.61144 1.20265 +O 4.25393 -0.79449 1.35567 +C 3.14118 -1.17402 0.65695 +O 2.75613 -2.32668 0.55805 +H 0.61831 -0.83290 -0.57398 +H 0.57702 0.92642 -0.35907 +H 0.61691 -0.15026 1.05215 +H 2.87955 0.08703 -1.02626 +H 2.49808 1.30818 1.74912 +H 3.14400 2.10914 0.30523 +H 5.18908 0.77921 0.41460 +H 4.82057 1.03690 2.13844 + +19 +-1862.81 +C 0.97519 0.03514 0.17819 +C 2.49601 0.01268 0.00824 +C 2.97970 -1.32747 -0.56270 +C 2.70060 -1.44876 -2.05656 +O 3.26139 -0.34700 -2.76717 +C 2.70331 0.90066 -2.35996 +C 2.98175 1.16185 -0.88356 +H 0.65274 0.98274 0.62391 +H 0.65047 -0.77161 0.84443 +H 0.44608 -0.08352 -0.77211 +H 2.93267 0.14035 1.00610 +H 2.53236 -2.16908 -0.02184 +H 4.06582 -1.38626 -0.40954 +H 3.16215 -2.36288 -2.44407 +H 1.62716 -1.51244 -2.26633 +H 3.16741 1.68527 -2.96651 +H 1.63021 0.91159 -2.57998 +H 4.06779 1.25657 -0.74997 +H 2.53537 2.11409 -0.57481 + +17 +-1721.9 +C 0.98820 0.02241 0.10287 +C 2.32736 0.00819 0.03428 +C 3.14501 -1.25968 -0.00822 +C 4.11902 -1.21108 -1.18800 +O 4.93982 -0.03525 -1.13624 +C 4.14512 1.15599 -1.22055 +C 3.17034 1.25776 -0.04448 +H 0.43075 0.95460 0.12087 +H 0.41245 -0.89708 0.14742 +H 2.51200 -2.15042 -0.08449 +H 3.71135 -1.33195 0.92830 +H 4.78538 -2.07923 -1.15300 +H 3.58876 -1.24008 -2.14797 +H 4.83003 2.00986 -1.20699 +H 3.61691 1.17129 -2.18165 +H 3.73692 1.34627 0.89091 +H 2.55516 2.15838 -0.14768 + +13 +-1453.51 +C 0.92285 0.00224 -0.12927 +C 2.25363 0.00739 0.03355 +C 2.98999 1.25958 0.12326 +C 4.31998 1.20027 0.28847 +O 5.03618 0.01792 0.37862 +C 4.32910 -1.16977 0.29022 +C 2.99923 -1.23920 0.12505 +H 0.35922 -0.92305 -0.19777 +H 0.35245 0.92336 -0.19910 +H 2.47303 2.20915 0.05782 +H 4.97137 2.05859 0.36838 +H 4.98657 -2.02291 0.37131 +H 2.48944 -2.19281 0.06092 + +15 +-1610.77 +C 1.06077 -0.32678 0.39206 +C 2.52293 -0.01796 0.31907 +C 3.13902 1.13799 0.00000 +C 2.42470 2.36596 -0.32418 +C 2.97457 3.52894 -0.70342 +C 4.54502 1.13799 0.00000 +C 5.73518 1.13799 0.00000 +H 0.84248 -1.19946 -0.23182 +H 0.41527 0.48482 0.05305 +H 0.78734 -0.57117 1.42300 +H 3.15048 -0.87796 0.55866 +H 1.34122 2.34577 -0.24948 +H 4.04572 3.66419 -0.81124 +H 2.34692 4.38788 -0.91995 +H 6.79997 1.13853 0.00007 + +13 +-1465.91 +C 1.04398 0.01654 -0.19403 +C 2.36202 -0.01444 0.02234 +C 3.21074 -1.25409 0.10576 +C 4.54971 -0.62308 0.38523 +O 5.59804 -1.22974 0.55378 +C 4.47327 0.84537 0.43508 +C 3.19199 1.14763 0.21921 +H 0.47705 -0.89978 -0.33123 +H 0.49189 0.95051 -0.23889 +H 3.24336 -1.79239 -0.84472 +H 2.91758 -1.89679 0.93954 +H 5.31108 1.49339 0.61399 +H 2.80713 2.15834 0.19588 + +15 +-1588.6 +C 0.87539 -0.02860 -0.24407 +C 2.18905 0.00030 0.01581 +C 2.94312 1.26612 0.34126 +C 4.35660 1.18932 -0.23362 +O 5.07597 0.03067 0.21854 +C 4.33496 -1.12480 0.15644 +C 3.00355 -1.19622 0.02622 +H 0.27978 0.87958 -0.23478 +H 0.35435 -0.95489 -0.46721 +H 2.42941 2.15064 -0.05251 +H 2.99905 1.36505 1.43291 +H 4.92929 2.06924 0.07724 +H 4.33987 1.18325 -1.33084 +H 4.97399 -1.99441 0.24292 +H 2.51865 -2.16568 -0.04163 + +17 +-1721.81 +C 0.94029 0.00294 -0.06803 +C 2.43515 0.00398 0.00965 +C 3.15522 1.14027 -0.00039 +C 4.65032 1.16167 0.13459 +O 5.17473 -0.08653 0.59722 +C 4.64125 -1.18692 -0.14015 +C 3.13874 -1.32359 0.11804 +H 0.54583 -1.01554 -0.14830 +H 0.59560 0.55908 -0.94703 +H 0.50891 0.45607 0.83087 +H 2.66074 2.10305 -0.09032 +H 5.11574 1.41728 -0.82422 +H 4.94215 1.92459 0.86378 +H 5.15792 -2.09555 0.18537 +H 4.85586 -1.05099 -1.20780 +H 2.97343 -1.71597 1.12923 +H 2.72124 -2.04426 -0.59454 + +17 +-1727.42 +C 0.95648 0.11307 0.04990 +C 2.43672 0.03713 -0.03117 +C 3.22717 -1.03216 -0.14468 +C 2.83093 -2.46561 -0.20720 +O 4.59234 -0.75354 -0.16955 +C 4.64662 0.67774 -0.33433 +C 3.28720 1.25124 0.04511 +H 0.49120 -0.87542 -0.01209 +H 0.56347 0.72011 -0.77161 +H 0.65063 0.57017 0.99544 +H 3.71160 -3.11429 -0.22437 +H 2.25001 -2.66410 -1.11241 +H 2.23224 -2.73979 0.66634 +H 4.88791 0.88947 -1.38324 +H 5.44936 1.08309 0.28998 +H 2.98287 2.04002 -0.64707 +H 3.29398 1.65322 1.06346 + +15 +-1610.53 +C 1.02569 0.02448 0.09621 +C 2.50920 -0.02556 -0.02047 +C 3.24820 -1.13865 -0.09720 +C 4.64300 -0.69419 -0.20676 +O 5.58118 -1.47223 -0.27990 +C 4.75222 0.80204 -0.22996 +C 3.30367 1.24537 -0.05655 +H 0.58625 -0.97827 0.10165 +H 0.59675 0.57471 -0.74739 +H 0.73299 0.52639 1.02350 +H 2.94406 -2.16994 -0.08976 +H 5.15974 1.12991 -1.18999 +H 5.38246 1.15064 0.59246 +H 2.99171 1.88605 -0.88753 +H 3.17953 1.80861 0.87511 + +13 +-1458.75 +C 1.01662 0.04786 0.00476 +C 2.49985 -0.04380 0.00241 +C 3.24485 -1.15625 0.00042 +C 4.63672 -0.68391 0.00049 +O 5.62589 -1.38977 0.00014 +C 4.63103 0.78606 0.00142 +C 3.33988 1.12682 0.00239 +H 0.55527 -0.94518 -0.00260 +H 0.66179 0.58838 -0.87885 +H 0.66424 0.57428 0.89765 +H 2.95040 -2.18933 -0.00002 +H 5.51009 1.40256 0.00137 +H 2.96342 2.13968 0.00286 + +17 +-1730.77 +C 1.01915 0.03240 0.03470 +C 2.50415 0.00000 -0.01311 +C 3.29055 -1.08258 -0.07026 +C 4.73688 -0.72182 -0.07268 +O 5.29314 -1.01752 1.19623 +C 4.72023 0.78593 -0.32855 +C 3.31064 1.26045 0.03866 +H 0.59319 -0.97558 -0.00170 +H 0.62298 0.59627 -0.81559 +H 0.67770 0.51018 0.95826 +H 2.94297 -2.10625 -0.08939 +H 5.30124 -1.25289 -0.84417 +H 4.66061 -0.70827 1.86715 +H 4.89191 0.97957 -1.39551 +H 5.48471 1.32670 0.23908 +H 2.95457 2.01007 -0.67457 +H 3.28559 1.68729 1.04697 + +15 +-1585.6 +C 0.99315 0.05290 0.00179 +C 2.47574 -0.02683 0.00342 +C 3.25337 -1.12390 0.00250 +C 4.69656 -0.72435 0.01372 +O 5.32977 -1.17848 -1.16304 +C 4.60654 0.77022 -0.00172 +C 3.31928 1.14920 0.00078 +H 0.54062 -0.94440 -0.00171 +H 0.63659 0.58620 -0.88474 +H 0.63475 0.58059 0.89146 +H 2.91160 -2.14760 0.00397 +H 5.22196 -1.09753 0.89697 +H 4.81307 -0.82056 -1.90500 +H 5.46064 1.42854 -0.00443 +H 2.95408 2.16516 -0.00306 + +15 +-1583.76 +C 0.92256 -0.04383 -0.00448 +C 2.41812 0.01115 0.00687 +C 3.10533 1.16325 0.02528 +C 4.60798 1.20408 0.03645 +O 5.28286 -0.06558 0.00718 +C 4.50816 -1.19208 -0.00342 +C 3.17108 -1.21816 -0.00266 +H 0.54742 -1.07253 -0.02893 +H 0.52637 0.47117 -0.88627 +H 0.51434 0.43414 0.89245 +H 2.58635 2.11646 0.03390 +H 4.95798 1.77620 -0.82959 +H 4.94578 1.72951 0.93637 +H 5.12243 -2.08275 -0.01437 +H 2.64441 -2.16658 -0.01146 + +17 +-1722.42 +C 0.95761 0.01332 0.00117 +C 2.49000 0.02638 -0.03540 +C 2.98537 0.16204 -1.47540 +C 3.08277 -1.22161 0.65171 +O 3.49124 -0.84923 1.98828 +C 3.54222 0.52589 1.93984 +C 3.02484 1.09507 0.85753 +H 0.57703 -0.09815 1.02315 +H 0.55967 -0.81800 -0.59147 +H 0.54375 0.94299 -0.40590 +H 4.07956 0.20523 -1.52335 +H 2.60071 1.07604 -1.94196 +H 2.65882 -0.68891 -2.08331 +H 3.97373 -1.59656 0.13264 +H 2.36543 -2.04642 0.72360 +H 3.96259 0.99744 2.81294 +H 2.95283 2.15793 0.68223 + +21 +-2049.55 +C 0.84443 -0.15866 0.13201 +C 2.33052 0.01445 0.18164 +C 3.04495 1.14320 -0.01147 +C 2.40817 2.48972 -0.26698 +C 4.57699 1.18355 0.03462 +C 5.24730 0.03073 0.79343 +C 5.15593 1.26490 -1.38176 +H 0.60203 -1.03199 -0.48279 +H 0.31652 0.69233 -0.30218 +H 0.45633 -0.33554 1.13952 +H 2.85470 -0.91883 0.37683 +H 1.33547 2.50860 -0.06231 +H 2.55830 2.79209 -1.30787 +H 2.85560 3.25053 0.38196 +H 4.86497 2.09850 0.57025 +H 5.13413 -0.92521 0.27043 +H 4.83274 -0.07271 1.80234 +H 6.32227 0.21850 0.89852 +H 4.89004 0.38046 -1.97188 +H 6.24906 1.33250 -1.35103 +H 4.78990 2.14830 -1.91536 + +19 +-1846.98 +C 0.79842 0.27789 -0.42866 +C 2.23625 0.05316 -0.03454 +C 2.53612 0.10170 1.45802 +C 1.64165 -0.79902 2.30778 +O 1.85593 -2.17214 2.00407 +C 3.07829 -0.85265 -0.91171 +C 3.29453 0.63252 -0.95301 +H 0.68814 0.42132 -1.50872 +H 0.39787 1.16621 0.06981 +H 0.18422 -0.58508 -0.15154 +H 2.42336 1.13767 1.79872 +H 3.58169 -0.18277 1.63044 +H 0.57957 -0.57092 2.17686 +H 1.87992 -0.65783 3.36693 +H 1.69011 -2.28302 1.05167 +H 2.62056 -1.31716 -1.77850 +H 3.84999 -1.46022 -0.45129 +H 4.20727 1.02464 -0.51504 +H 2.98146 1.16800 -1.84231 + +15 +-1586.43 +C 0.92409 -0.00060 -0.17729 +C 2.44791 0.00053 -0.06093 +C 2.91922 1.25348 0.63399 +C 3.63679 1.19718 1.76394 +O 4.00779 0.02340 2.38342 +C 3.63743 -1.16171 1.78556 +C 2.91983 -1.23906 0.65695 +H 0.57157 -0.89280 -0.70740 +H 0.57288 0.87532 -0.73478 +H 0.44237 0.01510 0.80786 +H 2.87690 -0.00882 -1.07054 +H 2.67118 2.21473 0.19592 +H 4.00200 2.05786 2.30644 +H 4.00323 -2.01210 2.34357 +H 2.67247 -2.20827 0.23649 + +15 +-1605.4 +C 0.98354 0.01838 -0.13071 +C 2.50083 -0.01603 0.02505 +C 2.98530 -1.31736 0.67448 +C 3.52465 -0.84496 1.99328 +O 3.93566 -1.56653 2.88902 +C 3.53923 0.62068 2.08367 +C 2.97368 1.06355 0.95697 +H 0.64639 -0.78737 -0.79049 +H 0.65733 0.96882 -0.56565 +H 0.47606 -0.10071 0.83295 +H 2.96675 0.10666 -0.96014 +H 3.80041 -1.76578 0.09838 +H 2.18514 -2.04599 0.82645 +H 3.94272 1.17333 2.91178 +H 2.84850 2.11485 0.73187 + +17 +-1726.04 +C 0.98192 0.02000 -0.04522 +C 2.50495 -0.01404 -0.00190 +C 3.05007 -1.29244 0.65401 +C 3.36372 -0.91814 2.10508 +O 4.56626 -1.52336 2.53581 +C 3.52582 0.56267 2.03748 +C 3.05726 1.06076 0.88766 +H 0.59791 -0.79147 -0.67201 +H 0.62520 0.96686 -0.46435 +H 0.54352 -0.09128 0.95285 +H 2.90445 0.08417 -1.01752 +H 3.96099 -1.61949 0.13385 +H 2.34624 -2.13057 0.59940 +H 2.55277 -1.19400 2.78607 +H 5.28920 -1.12782 2.01981 +H 3.93151 1.15351 2.84705 +H 3.04061 2.11290 0.63487 + +17 +-1726.01 +C 0.93597 0.05196 -0.14777 +C 2.42948 -0.02696 0.16414 +C 3.17403 1.24498 -0.26234 +C 3.58254 1.17608 -1.72988 +O 4.39230 0.03363 -2.02707 +C 3.95037 -1.13379 -1.46695 +C 3.03976 -1.23362 -0.49159 +H 0.48159 0.91030 0.35960 +H 0.41629 -0.84885 0.20001 +H 0.74483 0.15458 -1.22183 +H 2.53814 -0.13389 1.24948 +H 2.57090 2.14028 -0.07341 +H 4.08359 1.33392 0.34633 +H 4.16809 2.06475 -1.99034 +H 2.70541 1.16376 -2.38806 +H 4.45585 -1.98745 -1.90447 +H 2.75579 -2.21548 -0.12327 + +13 +-1405.33 +C 1.00153 -0.03988 -0.00709 +C 2.46965 0.11457 0.00095 +C 3.31091 1.20918 0.00445 +C 4.61612 0.68020 0.01204 +O 5.78251 1.33976 0.01773 +C 4.50832 -0.68503 0.01270 +O 3.19498 -1.04188 0.00587 +H 0.50415 0.93491 0.00132 +H 0.67046 -0.59910 0.87343 +H 0.67845 -0.58002 -0.90223 +H 3.00532 2.24471 0.00177 +H 5.62347 2.29865 0.01593 +H 5.22015 -1.49694 0.01734 + +17 +-1661.64 +C 0.96603 0.06217 0.12899 +C 2.48146 0.01792 -0.05602 +C 2.98776 -1.32529 -0.57600 +C 2.71472 -1.46506 -2.06337 +O 3.23449 -0.33815 -2.75787 +C 2.65836 0.86675 -2.27256 +O 2.93139 1.08150 -0.89416 +H 0.65742 1.05178 0.48319 +H 0.64046 -0.68582 0.85911 +H 0.42605 -0.11925 -0.80495 +H 2.92966 0.19298 0.92915 +H 2.55972 -2.16273 -0.01532 +H 4.07580 -1.35014 -0.43355 +H 3.21038 -2.35972 -2.45350 +H 1.64415 -1.56606 -2.27501 +H 3.10761 1.69472 -2.82934 +H 1.58112 0.89062 -2.47329 + +15 +-1521.3 +C 1.02529 0.07475 0.10300 +C 2.35325 0.02235 -0.04778 +C 3.15081 -1.25053 -0.04244 +C 4.15089 -1.22241 -1.18675 +O 4.92553 -0.02632 -1.11273 +C 4.06562 1.11102 -1.20402 +O 3.07596 1.19431 -0.17165 +H 0.50852 1.02906 0.11455 +H 0.42897 -0.82243 0.22633 +H 2.51195 -2.13645 -0.12071 +H 3.68980 -1.30716 0.91113 +H 4.83552 -2.07318 -1.11150 +H 3.65502 -1.27990 -2.16371 +H 4.69400 2.00329 -1.12488 +H 3.57985 1.13990 -2.18810 + +13 +-1395.16 +C 1.12436 -0.06796 0.15218 +C 2.43896 0.02366 -0.06137 +C 3.20252 1.30744 -0.07073 +C 4.48663 0.79246 -0.61628 +O 5.43952 1.50737 -0.91098 +C 4.48974 -0.69943 -0.73334 +O 3.17966 -1.11253 -0.33662 +H 0.62609 -1.03293 0.12836 +H 0.51524 0.80729 0.35218 +H 3.35686 1.69582 0.93793 +H 2.76837 2.04827 -0.74508 +H 4.66631 -1.00461 -1.76734 +H 5.22567 -1.13496 -0.05321 + +15 +-1525.14 +C 0.98694 -0.06358 0.02488 +C 2.47939 0.00377 0.08641 +C 3.17167 1.14073 -0.07109 +C 4.65890 1.17131 0.03998 +O 5.15307 -0.03197 0.61719 +C 4.51094 -1.16039 0.03466 +O 3.10398 -1.21123 0.29129 +H 0.65734 -1.03999 -0.34517 +H 0.57888 0.69687 -0.64860 +H 0.56038 0.08642 1.02192 +H 2.66172 2.08068 -0.25613 +H 5.11626 1.32116 -0.94413 +H 4.96897 1.99748 0.68705 +H 4.95573 -2.05998 0.47100 +H 4.69643 -1.19467 -1.04724 + +19 +-1908.75 +C 0.92327 -0.15901 -0.05842 +C 2.40856 0.01065 -0.13069 +C 3.11902 1.14518 0.03985 +C 2.47593 2.49322 0.26889 +C 4.58807 1.13309 -0.04278 +C 5.23307 0.28122 -1.10704 +C 5.34955 1.89047 0.76574 +H 0.68621 -1.00819 0.59105 +H 0.52394 -0.37153 -1.05453 +H 0.40292 0.71035 0.34900 +H 2.93557 -0.92585 -0.30679 +H 1.43878 2.52890 -0.07220 +H 3.00113 3.27590 -0.29083 +H 2.49454 2.75281 1.33215 +H 4.75893 0.45169 -2.07975 +H 5.15915 -0.78222 -0.85899 +H 6.29732 0.51412 -1.22434 +H 4.92514 2.51849 1.54331 +H 6.43226 1.88854 0.68707 + +15 +-1521.56 +C 1.01785 0.15202 0.05915 +C 2.48800 0.02141 -0.11392 +C 3.23693 -1.06509 -0.22690 +C 2.83269 -2.49445 -0.18636 +O 4.58232 -0.77638 -0.38634 +C 4.55679 0.66504 -0.36073 +O 3.22700 1.19243 -0.18733 +H 0.51715 -0.82110 0.06116 +H 0.59275 0.74548 -0.75667 +H 0.78966 0.65267 1.00483 +H 3.70744 -3.14277 -0.07237 +H 2.32275 -2.77428 -1.11251 +H 2.16546 -2.69003 0.65837 +H 4.96626 1.04196 -1.30512 +H 5.18664 1.01518 0.46493 + +15 +-1530.42 +C 1.07616 0.06526 0.00782 +C 2.55825 -0.03077 -0.04353 +C 3.30389 -1.13367 -0.07746 +C 4.73085 -0.74637 -0.07325 +O 5.27251 -1.01830 1.21148 +C 4.62442 0.75639 -0.34743 +O 3.27511 1.16370 -0.01320 +H 0.60744 -0.92337 -0.02275 +H 0.70384 0.64296 -0.84398 +H 0.75913 0.56346 0.92904 +H 2.94316 -2.14925 -0.07248 +H 5.33140 -1.25688 -0.83018 +H 4.68735 -0.58706 1.86032 +H 4.77830 0.97770 -1.41048 +H 5.32626 1.34699 0.24946 + +17 +-1661.83 +C 0.98732 -0.00148 0.05400 +C 2.50928 0.02190 0.02777 +C 3.02348 0.08208 -1.41291 +C 3.08767 1.13019 0.88793 +O 4.39079 0.64975 1.22021 +C 4.22879 -0.76885 1.29546 +O 3.01625 -1.16590 0.64707 +H 0.61541 -0.11928 1.07841 +H 0.60106 -0.85680 -0.51222 +H 0.56256 0.91591 -0.36663 +H 4.11901 0.06059 -1.45373 +H 2.67899 0.98835 -1.92298 +H 2.67867 -0.78886 -1.98276 +H 2.53419 1.25988 1.82587 +H 3.15619 2.09768 0.38155 +H 5.08135 -1.25710 0.81466 +H 4.18583 -1.07430 2.34583 + +17 +-1647.04 +C 0.84593 0.17833 -0.68578 +C 2.28059 0.02379 -0.28687 +C 2.60347 0.02024 1.18877 +C 2.57790 1.41956 1.80057 +O 3.70394 2.17754 1.37268 +C 3.24957 -0.61658 -1.25913 +O 3.18897 0.80428 -1.08177 +H 0.72805 0.20867 -1.77418 +H 0.42370 1.10299 -0.28140 +H 0.25606 -0.66278 -0.30844 +H 3.59278 -0.42464 1.35174 +H 1.87478 -0.61534 1.70504 +H 2.62968 1.34872 2.89126 +H 1.66918 1.96882 1.53845 +H 3.74068 2.09921 0.39860 +H 2.87028 -1.02217 -2.18945 +H 4.12206 -1.13202 -0.87558 + +15 +-1537.44 +C 1.03421 -0.01070 0.02611 +C 2.54842 -0.00135 0.11797 +C 3.09312 1.22116 0.83376 +C 4.37717 0.64568 1.32647 +O 5.32651 1.31578 1.71475 +C 4.33610 -0.85744 1.31190 +O 2.98630 -1.13180 0.88987 +H 0.69005 -0.91743 -0.48282 +H 0.66462 0.86039 -0.52280 +H 0.57874 -0.02014 1.02238 +H 2.98209 -0.09031 -0.88665 +H 2.48730 1.50719 1.69835 +H 3.24506 2.06575 0.15959 +H 5.03706 -1.25954 0.57718 +H 4.49175 -1.27475 2.30788 + +17 +-1665.64 +C 1.05640 -0.05659 0.07606 +C 2.56554 0.07694 0.00178 +C 3.11831 1.19828 0.86856 +C 4.49939 0.68581 1.20055 +O 5.38463 0.94511 0.10964 +C 4.25085 -0.80545 1.36270 +O 3.18835 -1.14159 0.44904 +H 0.71676 -0.89763 -0.53887 +H 0.56111 0.85495 -0.27281 +H 0.72818 -0.26606 1.10063 +H 2.86408 0.22227 -1.04293 +H 2.53200 1.30008 1.78945 +H 3.11439 2.15654 0.34041 +H 4.92954 1.14396 2.09438 +H 5.18144 0.30707 -0.59850 +H 5.12513 -1.41767 1.12471 +H 3.90026 -1.04368 2.37264 + +13 +-1421.58 +C 1.00888 0.03547 0.02840 +C 2.49143 -0.02583 0.01115 +C 3.25827 -1.10970 -0.08369 +C 4.64508 -0.64756 -0.05739 +O 5.62012 -1.37227 -0.12457 +O 4.66308 0.70871 0.05317 +C 3.32142 1.19355 0.10384 +H 0.56434 -0.96204 -0.05014 +H 0.64169 0.63494 -0.81045 +H 0.65626 0.48908 0.95994 +H 2.97917 -2.14448 -0.16585 +H 3.15505 1.87256 -0.73769 +H 3.16979 1.72690 1.04693 + +17 +-1696.12 +C 0.81204 0.12092 -0.58914 +C 2.18356 -0.09098 -0.01361 +C 3.16713 -0.90882 -0.83069 +O 3.21387 0.52147 -0.81048 +C 2.38151 0.07464 1.50154 +C 1.34367 0.61986 2.45375 +C 1.70392 -0.83469 2.50066 +H 0.80034 -0.00819 -1.67703 +H 0.45726 1.13369 -0.37346 +H 0.10357 -0.59570 -0.16212 +H 2.82759 -1.38764 -1.74035 +H 3.95117 -1.44355 -0.30928 +H 3.40772 0.34591 1.76241 +H 0.36474 0.88840 2.07602 +H 1.68907 1.25733 3.26041 +H 2.29017 -1.18798 3.34105 +H 0.97440 -1.54923 2.13788 + +15 +-1491.75 +C 0.80543 -0.01711 -0.47899 +C 2.22986 -0.06745 -0.00417 +C 3.22334 -0.83492 -0.85626 +O 3.13575 0.59333 -0.90699 +C 2.51533 0.20040 1.47472 +C 1.52265 0.71475 2.48634 +O 1.83037 -0.67882 2.38811 +H 0.72492 -0.21588 -1.55323 +H 0.37307 0.97067 -0.29323 +H 0.20187 -0.76622 0.04379 +H 2.86347 -1.39277 -1.71163 +H 4.08929 -1.27018 -0.37237 +H 3.55855 0.40511 1.70657 +H 0.54550 1.04189 2.15435 +H 1.90347 1.25253 3.34737 + +19 +-1849.7 +C 0.90198 0.14022 -0.25605 +C 2.36353 0.26390 0.06988 +C 2.71300 0.02249 1.51034 +O 3.22614 -0.40424 -0.86418 +C 3.32205 1.02922 -0.86045 +C 2.82251 1.68181 -2.11580 +C 4.63819 1.54931 -0.35768 +H 0.71399 -0.00740 -1.32177 +H 0.37008 1.04004 0.06757 +H 0.46315 -0.71862 0.26225 +H 3.78019 -0.15165 1.66926 +H 2.19012 -0.86111 1.89004 +H 2.41165 0.88233 2.11609 +H 2.02628 1.11450 -2.60765 +H 3.63191 1.78355 -2.84626 +H 2.44037 2.68241 -1.89064 +H 5.13119 0.86371 0.33672 +H 4.49281 2.50808 0.14878 +H 5.33391 1.70658 -1.18913 + +17 +-1759.05 +C 1.01092 -0.22969 -0.00046 +C 2.49344 -0.04354 -0.00087 +C 3.13902 1.13799 0.00000 +C 2.44382 2.47243 0.00257 +C 4.54502 1.13799 0.00000 +C 5.73518 1.13799 0.00000 +C 7.17918 1.13799 0.00000 +H 0.77057 -1.29757 -0.01174 +H 0.55805 0.21969 -0.88924 +H 0.56188 0.20043 0.89994 +H 3.07736 -0.96478 -0.00166 +H 1.35292 2.38931 -0.00028 +H 2.73033 3.05123 -0.88274 +H 2.72617 3.04539 0.89295 +H 7.57319 2.15886 -0.01168 +H 7.57320 0.61743 -0.87825 +H 7.57320 0.63767 0.88994 + +17 +-1695.1 +C 0.83017 0.10031 0.26200 +C 2.32549 0.02252 -0.04165 +C 3.16957 0.95708 0.85977 +O 3.51993 -0.14691 1.73405 +C 3.07757 -1.09137 0.72427 +C 2.63060 0.13333 -1.50203 +C 2.37866 -0.87851 -2.34206 +H 0.63650 0.05730 1.34005 +H 0.28610 -0.73172 -0.19871 +H 0.40049 1.03646 -0.11221 +H 2.61901 1.73709 1.39466 +H 4.06874 1.39617 0.41334 +H 3.93664 -1.54704 0.21961 +H 2.45355 -1.88050 1.15475 +H 3.05560 1.06056 -1.87784 +H 1.94735 -1.81749 -2.00786 +H 2.59962 -0.78440 -3.40156 + +15 +-1542.04 +C 0.88466 -0.02065 0.16837 +C 2.39388 -0.00489 -0.04369 +C 3.14223 1.02269 0.82817 +O 3.78586 -0.01715 1.60098 +C 3.15965 -1.04461 0.79807 +C 2.74101 0.01862 -1.45741 +C 3.03092 0.03800 -2.62152 +H 0.62808 -0.03850 1.23382 +H 0.42985 -0.90468 -0.29324 +H 0.41498 0.86885 -0.26712 +H 2.51788 1.65657 1.46659 +H 3.88066 1.65157 0.31934 +H 3.90842 -1.64581 0.27144 +H 2.54630 -1.70717 1.41759 +H 3.29304 0.05525 -3.65547 + +19 +-1844.38 +C 1.06718 0.08655 -0.11927 +C 2.55632 0.04923 -0.08876 +C 3.39098 -0.65319 -1.13191 +O 2.74102 -1.20565 -2.28476 +C 3.43754 0.86129 -1.02757 +C 2.83364 1.69916 -2.12743 +C 4.68550 1.47407 -0.43828 +H 0.70219 0.84819 0.57720 +H 0.66585 -0.87989 0.20201 +H 0.64847 0.31183 -1.10238 +H 2.89273 -0.06492 0.93920 +H 4.25855 -1.20138 -0.77304 +H 1.78446 -1.04555 -2.29454 +H 1.96986 1.23240 -2.60856 +H 3.57772 1.88482 -2.90976 +H 2.51011 2.66650 -1.72873 +H 5.10578 0.86022 0.36545 +H 4.46360 2.46279 -0.02390 +H 5.45370 1.58709 -1.21004 + +17 +-1699.28 +C 0.88424 0.13311 -0.08952 +C 2.35767 -0.02827 0.07199 +C 3.16597 -0.84923 -0.89411 +O 2.46079 -1.39881 -2.01732 +C 3.30615 0.65446 -0.88434 +C 4.52831 1.25682 -0.34419 +C 5.74552 1.18986 -0.89867 +H 0.53832 0.99625 0.48784 +H 0.36529 -0.75500 0.28346 +H 0.59130 0.28868 -1.13286 +H 2.63000 -0.10106 1.11924 +H 3.96991 -1.44640 -0.47333 +H 3.05442 -1.49791 -2.78126 +H 2.86967 1.20137 -1.71483 +H 4.42054 1.82097 0.58104 +H 5.91507 0.65234 -1.82582 +H 6.59660 1.67583 -0.43258 + +15 +-1543.41 +C 1.03806 -0.00862 -0.03633 +C 2.52841 -0.00060 -0.01269 +C 3.34008 -0.74752 -1.03714 +O 2.60589 -1.44308 -2.05947 +C 3.30535 0.76367 -1.05830 +C 4.47470 1.48703 -0.64496 +C 5.44881 2.09521 -0.30156 +H 0.64938 0.75350 0.64649 +H 0.66031 -0.98229 0.29115 +H 0.63431 0.19865 -1.03260 +H 2.90202 -0.01845 1.00628 +H 4.24606 -1.23134 -0.68118 +H 2.05861 -0.84802 -2.59840 +H 2.74010 1.23414 -1.85601 +H 6.31558 2.63582 0.00421 + +19 +-1848.78 +C 0.87942 0.05194 0.03028 +C 2.38996 -0.06615 0.03110 +C 3.16380 0.91814 0.91727 +O 4.01297 -0.14687 1.41742 +C 3.09374 -1.15173 0.89526 +C 2.31107 -1.78011 2.04426 +C 3.85554 -2.19259 0.08368 +H 0.42842 -0.80856 -0.47307 +H 0.56752 0.95432 -0.50592 +H 0.46811 0.10909 1.04221 +H 2.75798 -0.04744 -1.00437 +H 2.60216 1.38611 1.73193 +H 3.73681 1.67844 0.37954 +H 1.84650 -1.02028 2.68105 +H 2.96831 -2.38123 2.68171 +H 1.51911 -2.43394 1.66484 +H 4.48905 -1.72369 -0.67667 +H 3.16177 -2.86851 -0.42792 +H 4.50459 -2.79596 0.72697 + +17 +-1699.52 +C 0.88686 0.06362 0.09359 +C 2.39947 0.04491 0.01524 +C 3.14710 1.01758 0.93445 +O 4.02084 -0.04140 1.39901 +C 3.12628 -1.04381 0.83431 +C 3.74151 -2.13027 0.02799 +C 5.02376 -2.09585 -0.35498 +H 0.46334 -0.78429 -0.45411 +H 0.49029 0.98226 -0.35040 +H 0.53277 0.00842 1.12832 +H 2.74113 0.12079 -1.02570 +H 2.57377 1.44482 1.76327 +H 3.70270 1.80796 0.42234 +H 2.51764 -1.47430 1.64114 +H 3.11137 -2.97128 -0.24377 +H 5.67875 -1.27035 -0.09039 +H 5.45145 -2.90382 -0.93958 + +15 +-1541.37 +C 0.88937 0.06466 0.06045 +C 2.39950 -0.03217 0.00644 +C 3.18760 0.93846 0.89448 +O 4.01436 -0.14555 1.39120 +C 3.05613 -1.11744 0.88284 +C 3.73841 -2.18005 0.18114 +C 4.29945 -3.06847 -0.40047 +H 0.43184 -0.78162 -0.46241 +H 0.54504 0.98401 -0.42374 +H 0.51825 0.06552 1.09055 +H 2.75810 -0.02230 -1.03162 +H 2.63363 1.41376 1.71048 +H 3.77559 1.68852 0.35889 +H 2.42809 -1.48073 1.70592 +H 4.80370 -3.85528 -0.91246 + +17 +-1646.83 +C 0.89998 0.08737 0.03645 +C 2.40923 -0.02601 0.01630 +C 3.18401 0.90987 0.95241 +O 3.96986 -0.19800 1.46612 +C 3.03039 -1.14599 0.87381 +C 3.77319 -2.25298 0.14105 +O 4.59698 -2.95881 1.06635 +H 0.44423 -0.74308 -0.51314 +H 0.57770 1.02045 -0.43729 +H 0.50407 0.07350 1.05794 +H 2.79605 0.00121 -1.00982 +H 2.60941 1.38608 1.75324 +H 3.81033 1.65407 0.45267 +H 2.36667 -1.54397 1.65297 +H 4.41830 -1.85415 -0.64836 +H 3.07298 -2.96213 -0.30955 +H 5.07231 -2.27071 1.57229 + +17 +-1648.94 +C 0.86826 -0.01728 -0.22612 +C 2.31957 0.18944 0.08229 +C 2.73189 -0.01057 1.50729 +O 3.20662 -0.41570 -0.87385 +C 3.15125 1.02049 -0.88000 +C 4.43620 1.68469 -0.52561 +O 5.30742 1.63382 -1.64941 +H 0.65507 0.10420 -1.29353 +H 0.25885 0.70672 0.32353 +H 0.55296 -1.02442 0.06480 +H 3.80514 -0.19335 1.61167 +H 2.21591 -0.87356 1.94000 +H 2.47378 0.87218 2.09960 +H 2.66035 1.50398 -1.71571 +H 4.94956 1.21551 0.31727 +H 4.26140 2.73536 -0.27617 +H 5.37120 0.69286 -1.89452 + +19 +-1906.2 +C 0.71587 -0.59246 -0.06275 +C 2.10184 -0.03062 -0.08133 +C 2.46750 1.26718 -0.12264 +C 1.50264 2.42453 -0.09716 +C 3.93512 1.65352 -0.14312 +C 4.31953 2.36148 -1.41241 +C 4.82415 3.60196 -1.45972 +H 0.65469 -1.43354 -0.76128 +H -0.04899 0.12750 -0.36156 +H 0.47746 -0.96503 0.93801 +H 2.88333 -0.79003 -0.06874 +H 0.48146 2.12768 0.15138 +H 1.47924 2.92533 -1.07031 +H 1.80858 3.15410 0.66032 +H 4.57268 0.76533 -0.04984 +H 4.15105 2.27403 0.73576 +H 4.17757 1.81190 -2.34009 +H 4.98603 4.18651 -0.56005 +H 5.08467 4.05937 -2.40948 + +15 +-1509.03 +C 0.91920 0.00884 0.15685 +C 2.43457 0.00371 -0.03553 +C 3.16044 1.00173 0.88462 +O 3.59471 -0.05829 1.76536 +C 3.14961 -1.05852 0.81857 +C 2.83863 0.03004 -1.53461 +O 2.57111 -0.82899 -2.37477 +H 0.64408 -0.01031 1.21742 +H 0.46259 -0.86479 -0.32054 +H 0.47525 0.90702 -0.28644 +H 2.52881 1.72753 1.40595 +H 4.01923 1.52354 0.44950 +H 4.00267 -1.55828 0.34788 +H 2.51075 -1.80899 1.29365 +H 3.41592 0.91812 -1.84410 + +17 +-1644.06 +C 1.05181 -0.06133 0.00891 +C 2.54211 -0.03971 -0.01770 +C 3.32464 -0.70038 -1.12508 +O 2.56822 -1.30422 -2.18244 +C 3.27561 0.80491 -1.03180 +C 4.49081 1.57007 -0.63345 +O 5.26963 1.83159 -1.79077 +H 0.67951 0.71611 0.68392 +H 0.69568 -1.02881 0.37615 +H 0.61180 0.11403 -0.97791 +H 2.95102 -0.12061 0.98392 +H 4.24082 -1.20597 -0.83366 +H 2.09521 -0.64905 -2.72323 +H 2.68626 1.35661 -1.75497 +H 5.11016 1.03063 0.09075 +H 4.20485 2.52898 -0.19098 +H 5.50142 0.96981 -2.17767 + +17 +-1642.5 +C 1.04850 0.06734 -0.11782 +C 2.53574 0.02048 -0.04613 +C 3.38556 -0.68939 -1.07296 +O 2.72861 -1.27228 -2.20893 +C 3.43597 0.82244 -0.96268 +C 2.91226 1.70528 -2.05066 +O 4.59681 1.38367 -0.31932 +H 0.66743 0.81630 0.58432 +H 0.63174 -0.90348 0.16972 +H 0.66165 0.31788 -1.10830 +H 2.84865 -0.08522 0.98885 +H 4.24524 -1.23866 -0.69992 +H 1.88445 -0.84765 -2.42917 +H 2.04340 1.29355 -2.56960 +H 3.69243 1.87365 -2.80045 +H 2.62509 2.67797 -1.63836 +H 5.09614 0.72387 0.19019 + +15 +-1513.64 +C 1.00965 -0.01545 0.10678 +C 2.49849 -0.03902 0.02517 +C 3.21041 -0.66220 -1.14614 +O 2.37939 -1.16317 -2.20360 +C 3.21804 0.83625 -0.97412 +C 4.47897 1.50909 -0.59915 +O 5.38039 1.65108 -1.41303 +H 0.68774 0.73994 0.83072 +H 0.63542 -0.98793 0.44165 +H 0.54066 0.22016 -0.85407 +H 2.94226 -0.19240 1.00273 +H 4.12843 -1.20407 -0.93602 +H 2.87083 -1.19925 -3.04369 +H 2.61706 1.40406 -1.67684 +H 4.55497 1.88272 0.43555 + +15 +-1508.99 +C 0.89886 0.12056 0.01997 +C 2.41012 0.00038 0.01067 +C 3.16971 0.91677 0.97089 +O 3.74890 -0.20639 1.67079 +C 3.00618 -1.15018 0.84618 +C 3.91159 -2.19134 0.12942 +O 4.27646 -2.18227 -1.04694 +H 0.44530 -0.69657 -0.55015 +H 0.58541 1.06420 -0.43792 +H 0.49481 0.08816 1.03735 +H 2.80211 0.05358 -1.01231 +H 2.55898 1.52879 1.64135 +H 3.93993 1.53938 0.50621 +H 2.26366 -1.66188 1.47326 +H 4.22424 -3.02612 0.77893 + +17 +-1709.2 +C 1.04107 0.07468 0.16389 +C 2.53216 -0.07194 -0.11326 +C 2.89760 -1.47625 -0.61778 +O 3.04546 -1.38054 -2.04798 +C 3.40682 -0.01668 -2.36353 +C 2.30735 0.97992 -2.52734 +C 3.01707 0.84410 -1.20077 +H 0.78977 1.11405 0.40224 +H 0.74696 -0.55005 1.01461 +H 0.43048 -0.22975 -0.69255 +H 3.07047 0.12780 0.82075 +H 2.14967 -2.23640 -0.37408 +H 3.86432 -1.79284 -0.21200 +H 4.35382 0.16683 -2.85645 +H 2.51307 1.86363 -3.12082 +H 1.29933 0.60271 -2.64742 +H 3.69795 1.61651 -0.87338 + +15 +-1567.33 +C 1.15224 0.11430 0.21496 +C 2.45957 -0.06380 -0.01498 +C 3.12416 -1.41184 -0.15988 +O 4.42514 -1.16312 -0.73726 +C 4.71237 0.25622 -0.66397 +C 4.01406 1.16297 -1.63347 +C 3.45541 0.98134 -0.24961 +H 0.72661 1.11099 0.27066 +H 0.48000 -0.72771 0.34300 +H 2.57022 -2.07817 -0.82682 +H 3.27181 -1.88641 0.81508 +H 5.65972 0.57305 -0.24546 +H 4.48469 2.11119 -1.86551 +H 3.49493 0.71507 -2.47266 +H 3.54739 1.77475 0.48021 + +15 +-1573.16 +C 1.06871 -0.07809 -0.03255 +C 2.53244 0.15154 0.02363 +C 3.19445 1.25938 -0.33211 +O 4.57788 1.17474 -0.21060 +C 4.80791 -0.15205 0.38350 +C 4.55089 -1.36710 -0.46297 +C 3.46912 -0.88231 0.46664 +H 0.84902 -1.05230 -0.48223 +H 0.56462 0.68672 -0.63332 +H 0.64113 -0.05977 0.97533 +H 2.82471 2.19372 -0.71450 +H 5.49441 -0.22901 1.21715 +H 5.06837 -2.28214 -0.20073 +H 4.42442 -1.22874 -1.53045 +H 3.24664 -1.42575 1.37502 + +15 +-1602.41 +C 0.92407 0.07884 -0.00919 +C 2.40621 0.01887 -0.00214 +C 3.27558 1.09037 0.00680 +O 4.56334 0.66825 0.01250 +C 4.53266 -0.68600 0.00654 +C 3.23268 -1.15015 -0.00350 +C 2.80893 -2.57141 -0.01403 +H 0.56612 1.11344 -0.00000 +H 0.51715 -0.42785 0.87170 +H 0.52633 -0.40929 -0.90470 +H 3.13906 2.16251 0.01023 +H 5.49871 -1.17215 0.00991 +H 1.71911 -2.66812 -0.01018 +H 3.19622 -3.09224 0.86765 +H 3.18861 -3.07614 -0.90838 + +19 +-1861.77 +C 1.03079 0.01025 -0.12208 +C 2.54168 0.01030 0.04457 +C 3.02575 1.07785 1.00795 +O 4.31390 0.64917 1.46080 +C 4.40270 -0.77464 1.30432 +C 3.09959 -1.25553 0.67878 +C 3.30424 -2.39806 -0.30407 +H 0.71029 -0.78958 -0.79651 +H 0.68874 0.96316 -0.53836 +H 0.52307 -0.13672 0.83731 +H 3.01487 0.17135 -0.93282 +H 2.37578 1.17238 1.88506 +H 3.11434 2.05929 0.53274 +H 5.27931 -0.99163 0.68323 +H 4.56126 -1.22466 2.28835 +H 2.42910 -1.59628 1.48025 +H 3.98053 -2.10831 -1.11616 +H 2.35461 -2.70585 -0.75305 +H 3.73937 -3.26724 0.19945 + +17 +-1750.1 +C 0.82875 -0.26806 0.14213 +C 2.31284 -0.08335 0.16373 +C 3.01372 1.05204 -0.03696 +C 2.39812 2.40735 -0.27070 +C 4.53003 1.03882 0.00668 +C 5.09228 1.25467 -1.33495 +C 5.55741 1.43009 -2.42894 +H 0.57651 -1.10688 -0.51493 +H 0.28318 0.60353 -0.22415 +H 0.46932 -0.50516 1.14802 +H 2.86396 -1.00597 0.34642 +H 1.32280 2.43193 -0.08096 +H 2.56424 2.73097 -1.30302 +H 2.84894 3.14732 0.39965 +H 4.90204 0.08615 0.40316 +H 4.88343 1.81382 0.69708 +H 5.96577 1.58423 -3.40067 + +15 +-1575.68 +C 1.04789 -0.00466 0.13042 +C 2.38222 -0.02168 0.05372 +C 3.27375 1.17611 -0.00837 +O 4.41250 0.75831 -0.77250 +C 4.58188 -0.64776 -0.53374 +C 3.24206 -1.16806 -0.11115 +C 2.94119 -2.45419 0.10245 +H 0.45650 -0.91331 0.10885 +H 0.50476 0.93228 0.19992 +H 3.61251 1.47141 0.99106 +H 2.81025 2.03416 -0.50323 +H 4.93480 -1.11302 -1.45904 +H 5.33139 -0.77857 0.25384 +H 1.95949 -2.76945 0.43686 +H 3.68429 -3.23195 -0.03839 + +15 +-1588.03 +C 1.00739 0.00850 0.14584 +C 2.48164 0.03410 -0.02756 +C 3.28826 -0.99977 -0.26367 +O 4.63416 -0.71886 -0.39086 +C 4.70612 0.72123 -0.24129 +C 3.30878 1.20844 0.03169 +C 2.93362 2.46680 0.28497 +H 0.61272 -1.00960 0.05792 +H 0.51754 0.62122 -0.61837 +H 0.72485 0.39042 1.13230 +H 3.03543 -2.04154 -0.36795 +H 5.10286 1.13943 -1.17274 +H 5.38576 0.94677 0.58687 +H 3.66135 3.27167 0.30803 +H 1.89892 2.72866 0.47903 + +17 +-1722.95 +C 0.98282 0.03772 -0.02032 +C 2.50712 0.01766 -0.00885 +C 3.06822 -1.23643 0.67778 +O 3.55157 -0.86276 1.98729 +C 3.64061 0.51013 1.91961 +C 3.09095 1.08218 0.85326 +C 3.03116 2.52697 0.52647 +H 0.59382 -0.80195 -0.60606 +H 0.60757 0.96264 -0.47116 +H 0.56707 -0.03675 0.99077 +H 2.87967 0.07638 -1.03787 +H 3.92155 -1.63622 0.11563 +H 2.32944 -2.03768 0.78448 +H 4.11631 0.97520 2.76717 +H 2.91510 2.67807 -0.55230 +H 3.95062 3.03717 0.83192 +H 2.18355 3.00161 1.03113 + +17 +-1718.06 +C 0.96258 0.04989 -0.01523 +C 2.48111 -0.02675 0.02105 +C 3.09392 1.06205 0.88990 +O 4.41723 0.60153 1.19446 +C 4.31845 -0.81885 1.39080 +C 3.08835 -1.24660 0.64989 +C 2.61689 -2.50078 0.61011 +H 0.54484 -0.71736 -0.67524 +H 0.63573 1.02547 -0.39022 +H 0.52860 -0.09058 0.98096 +H 2.88162 0.06359 -0.99705 +H 2.55088 1.21044 1.83110 +H 3.15736 2.02248 0.36885 +H 5.22582 -1.28565 0.99838 +H 4.22923 -1.01317 2.46436 +H 1.71455 -2.75506 0.06366 +H 3.13261 -3.31079 1.11735 + +13 +-1402.8 +C 0.92165 0.03387 -0.00906 +C 2.40077 -0.01917 -0.00178 +C 3.27219 1.05518 0.00450 +O 4.56609 0.63728 0.01010 +C 4.53926 -0.72176 0.00739 +C 3.24113 -1.15760 0.00011 +O 2.89626 -2.45360 -0.00418 +H 0.55915 1.06584 -0.00050 +H 0.51673 -0.47543 0.87137 +H 0.52637 -0.45720 -0.90410 +H 3.13498 2.12722 0.00581 +H 5.49948 -1.21510 0.01116 +H 1.92896 -2.54280 -0.00929 + +17 +-1661.7 +C 0.99212 0.00849 -0.03848 +C 2.50983 -0.01669 0.03577 +C 3.08517 1.07387 0.91565 +O 4.40531 0.62551 1.23958 +C 4.34994 -0.80463 1.36558 +C 3.06917 -1.27514 0.67975 +O 3.31837 -2.27800 -0.29941 +H 0.62146 -0.81321 -0.65834 +H 0.64319 0.94950 -0.47455 +H 0.54223 -0.08879 0.95479 +H 2.91198 0.08641 -0.98123 +H 2.52413 1.20093 1.84824 +H 3.14222 2.03859 0.40416 +H 5.25967 -1.23664 0.93643 +H 4.32472 -1.04369 2.43487 +H 2.38359 -1.70230 1.41989 +H 3.96771 -1.92220 -0.93240 + +13 +-1392.04 +C 1.03075 -0.02789 0.14217 +C 2.35866 0.01895 0.00594 +C 3.28614 1.17619 -0.00845 +O 4.44688 0.74646 -0.74265 +C 4.60822 -0.67487 -0.55772 +C 3.21985 -1.15273 -0.25024 +O 2.85214 -2.31475 -0.18405 +H 0.49951 -0.97532 0.09855 +H 0.44533 0.87169 0.29720 +H 3.60013 1.44653 1.00522 +H 2.86422 2.05367 -0.50588 +H 4.98528 -1.11097 -1.48455 +H 5.27909 -0.85974 0.28448 + +15 +-1526.57 +C 1.00791 0.03721 0.08990 +C 2.48521 0.04501 -0.04834 +C 3.30077 -0.99015 -0.21947 +O 4.64536 -0.70532 -0.30275 +C 4.69970 0.74109 -0.28708 +C 3.29943 1.28088 0.03373 +O 2.86962 2.23406 -0.92548 +H 0.60791 -0.98057 0.05064 +H 0.54512 0.61036 -0.71884 +H 0.71041 0.48085 1.04484 +H 3.05787 -2.03817 -0.28632 +H 5.06452 1.08189 -1.26311 +H 5.42651 1.04691 0.47477 +H 3.26179 1.73301 1.02965 +H 2.73670 1.75815 -1.76448 + +17 +-1650.6 +C 0.99556 0.06564 0.19628 +C 2.48470 -0.08353 -0.08696 +C 2.79590 -0.05744 -1.57920 +O 3.23645 0.96523 0.58837 +C 4.08234 -0.01740 1.23464 +C 3.19094 -1.17331 0.76591 +O 3.82424 -2.28187 0.08762 +H 0.79622 0.13095 1.27121 +H 0.43843 -0.79195 -0.19630 +H 0.59474 0.97206 -0.26958 +H 3.87537 -0.06214 -1.76630 +H 2.38805 0.84424 -2.04823 +H 2.36196 -0.92719 -2.08293 +H 5.09595 0.00113 0.82103 +H 4.12358 0.13183 2.31678 +H 2.56418 -1.56071 1.57812 +H 4.45225 -1.88495 -0.53990 + +15 +-1524.29 +C 1.03167 0.06757 0.21419 +C 2.50415 -0.06429 -0.13262 +C 2.77854 -0.07498 -1.62632 +O 3.28935 0.96293 0.53230 +C 4.07788 0.02614 1.30805 +C 3.27600 -1.10787 0.67933 +O 3.26260 -2.31601 0.77938 +H 0.87788 0.12048 1.29776 +H 0.46406 -0.79047 -0.16149 +H 0.60373 0.97475 -0.22601 +H 3.85299 -0.11740 -1.83586 +H 2.38310 0.82745 -2.10495 +H 2.31134 -0.94336 -2.10265 +H 5.13372 0.05007 1.03333 +H 3.93242 0.15361 2.38179 + +13 +-1450.99 +C 1.00158 -0.21475 0.00282 +C 2.48758 -0.03948 0.00312 +C 3.13902 1.13799 0.00000 +C 2.43602 2.35562 0.00000 +C 1.84094 3.38633 0.00000 +C 4.54502 1.13799 0.00000 +C 5.73518 1.13799 0.00000 +H 0.75516 -1.28170 -0.02306 +H 0.54790 0.24831 -0.87936 +H 0.55508 0.20455 0.90999 +H 3.06491 -0.96215 0.00597 +H 1.31124 4.31015 -0.00000 +H 6.80012 1.14150 -0.00000 + +17 +-1646.88 +C 0.86601 0.20868 -0.27205 +C 2.31609 0.08135 0.12223 +C 2.57711 0.12864 1.60923 +O 2.01070 -1.01944 2.23361 +C 3.20582 -0.80848 -0.71966 +C 3.33503 0.68195 -0.82540 +O 4.51180 1.24878 -0.23470 +H 0.74115 0.26132 -1.35906 +H 0.43270 1.11649 0.15791 +H 0.29183 -0.65209 0.08255 +H 2.14231 1.02788 2.05733 +H 3.64638 0.12291 1.84268 +H 1.04606 -0.92264 2.18561 +H 2.76239 -1.34305 -1.55203 +H 3.99149 -1.36351 -0.21772 +H 2.96934 1.14927 -1.73550 +H 5.29087 1.10158 -0.79892 + +17 +-1649.87 +C 0.95234 -0.04811 0.01634 +C 2.46789 0.00905 0.03093 +C 3.15601 1.05068 0.95398 +O 2.39885 1.56265 2.06879 +C 4.21313 -0.02628 1.28207 +C 3.19179 -1.09771 0.84307 +O 3.70570 -2.21293 0.09461 +H 0.60733 -0.89475 -0.58574 +H 0.53796 0.86576 -0.42082 +H 0.53740 -0.16177 1.02265 +H 2.84109 0.08101 -1.00160 +H 3.57269 1.89707 0.39622 +H 2.10360 0.78986 2.57980 +H 5.11096 0.02974 0.65621 +H 4.51925 -0.08188 2.33054 +H 2.59743 -1.46588 1.68935 +H 4.22596 -1.83153 -0.63312 + +15 +-1525.55 +C 0.93222 -0.05093 0.09429 +C 2.44152 0.03061 -0.01590 +C 3.19585 1.05914 0.88723 +O 2.44002 1.70347 1.93478 +C 4.19449 -0.03564 1.34439 +C 3.23109 -1.06324 0.73007 +O 3.11838 -2.26619 0.82926 +H 0.54994 -0.89159 -0.49413 +H 0.46941 0.86352 -0.29050 +H 0.60338 -0.19059 1.12888 +H 2.75077 0.09797 -1.06778 +H 3.68690 1.83692 0.28970 +H 2.08657 0.99533 2.50194 +H 5.16853 -0.00472 0.84827 +H 4.32627 -0.13553 2.42378 + +15 +-1535.24 +C 0.97575 0.00363 0.01237 +C 2.48753 -0.00508 -0.00718 +C 3.11087 1.06380 0.87145 +O 4.43161 0.59465 1.17810 +C 4.32404 -0.81993 1.43233 +C 3.10340 -1.20774 0.64145 +O 2.68499 -2.35234 0.52732 +H 0.57695 -0.80388 -0.61119 +H 0.58633 0.95310 -0.36911 +H 0.58472 -0.14588 1.02512 +H 2.87935 0.05838 -1.02795 +H 2.56794 1.20685 1.81395 +H 3.18027 2.02916 0.36117 +H 5.22003 -1.32033 1.06211 +H 4.16441 -0.98688 2.49996 + +15 +-1605.05 +C 0.97297 -0.05779 -0.00935 +C 2.43993 0.09975 0.00086 +C 3.27981 1.19213 0.00727 +C 4.60913 0.68508 0.01610 +C 5.87179 1.45888 0.02553 +C 4.47693 -0.68811 0.01437 +O 3.16926 -1.04930 0.00507 +H 0.47329 0.91579 -0.00158 +H 0.64168 -0.61783 0.87043 +H 0.65223 -0.59847 -0.90499 +H 2.97190 2.22871 0.00580 +H 5.67680 2.53594 0.01166 +H 6.47881 1.21309 -0.85164 +H 6.45395 1.23121 0.92415 +H 5.18365 -1.50648 0.01881 + +15 +-1579.47 +C 0.87942 0.03567 0.18833 +C 2.21431 -0.01845 0.02954 +C 3.03768 1.23610 -0.14323 +O 4.40231 1.16222 0.28869 +C 5.02493 -0.04056 0.12919 +C 4.40636 -1.20800 -0.04204 +C 2.92263 -1.33944 -0.04506 +H 0.34648 0.98268 0.20442 +H 0.28263 -0.86814 0.27343 +H 2.58498 2.05918 0.42241 +H 3.03725 1.52959 -1.19774 +H 6.10257 0.06579 0.20109 +H 4.99334 -2.11653 -0.13168 +H 2.62199 -1.86561 -0.95737 +H 2.63296 -1.96391 0.80835 + +15 +-1580.3 +C 1.04008 0.00121 0.04367 +C 2.37889 -0.02353 0.05196 +C 3.29114 1.16158 0.06226 +O 4.54355 0.74279 -0.51532 +C 4.54300 -0.64478 -0.51533 +C 5.62041 -1.33153 -0.90593 +C 3.23977 -1.22948 -0.07774 +H 0.46015 -0.91488 -0.01522 +H 0.49245 0.93749 0.09307 +H 3.48710 1.49582 1.08683 +H 2.89870 1.99659 -0.52601 +H 5.62635 -2.41562 -0.92044 +H 6.51961 -0.81250 -1.22015 +H 2.84628 -1.93409 -0.81688 +H 3.35282 -1.72445 0.89233 + +15 +-1581.53 +C 0.88111 -0.04898 -0.09697 +C 2.21790 -0.02916 0.00969 +C 3.02024 1.24934 0.09588 +O 4.23377 1.12732 -0.65007 +C 5.07584 0.09525 -0.13257 +C 4.33141 -1.19780 0.00949 +C 2.99283 -1.25240 0.04830 +H 0.30606 0.87178 -0.12882 +H 0.32368 -0.97799 -0.16177 +H 2.46203 2.09237 -0.32552 +H 3.25672 1.49246 1.13908 +H 5.49841 0.40762 0.82862 +H 5.90156 -0.03222 -0.83930 +H 4.91527 -2.11096 0.06216 +H 2.48045 -2.20765 0.11074 + +17 +-1727.47 +C 0.99367 0.02207 0.02812 +C 2.49005 -0.00422 -0.03797 +C 3.20933 1.09985 -0.29728 +O 4.57614 1.17456 -0.33867 +C 5.25037 0.03224 0.20157 +C 4.62850 -1.27511 -0.26378 +C 3.16532 -1.33044 0.16788 +H 0.56636 -0.87554 -0.43236 +H 0.57970 0.88717 -0.50247 +H 0.66363 0.06682 1.07184 +H 2.77438 2.06900 -0.50885 +H 6.29481 0.08491 -0.12251 +H 5.24391 0.10426 1.29610 +H 5.17752 -2.13418 0.13655 +H 4.68041 -1.32923 -1.35920 +H 3.09675 -1.60602 1.22690 +H 2.65865 -2.11274 -0.40909 + +15 +-1589.08 +C 0.98237 -0.01360 0.10006 +C 2.47111 0.01861 -0.05113 +C 3.15963 1.16067 -0.20444 +O 4.52901 1.22964 -0.35167 +C 5.23559 0.04734 -0.34840 +C 4.67233 -1.15788 -0.20297 +C 3.18938 -1.30795 -0.02746 +H 0.54643 0.99074 0.07275 +H 0.70626 -0.47251 1.05480 +H 0.53082 -0.59610 -0.70950 +H 2.72444 2.15095 -0.23185 +H 6.29419 0.22289 -0.47848 +H 5.28420 -2.05327 -0.20930 +H 2.80253 -1.94695 -0.82942 +H 2.99608 -1.81062 0.92722 + +19 +-1915.63 +C 0.70587 0.69164 0.82319 +C 2.19083 0.58982 0.68975 +C 2.99054 1.63777 0.43432 +C 4.42566 1.50831 0.31087 +C 5.31012 2.49259 0.05622 +C 4.98529 3.94632 -0.15511 +C 6.78279 2.17917 -0.03928 +H 0.39715 0.34820 1.81496 +H 0.22092 0.05986 0.07321 +H 0.34615 1.71722 0.68989 +H 2.61156 -0.40530 0.81280 +H 2.54566 2.62089 0.31575 +H 4.80869 0.49571 0.44207 +H 3.92077 4.17576 -0.08956 +H 5.32611 4.26559 -1.14658 +H 5.49703 4.55738 0.59625 +H 6.99501 1.11643 0.11855 +H 7.33965 2.74411 0.71480 +H 7.16360 2.44967 -1.02956 + +15 +-1587.61 +C 0.99034 0.00397 0.17224 +C 2.45132 0.01433 -0.06665 +C 3.27952 -1.01556 -0.24941 +O 4.59568 -0.64719 -0.46429 +C 4.63615 0.74314 -0.42913 +C 5.75709 1.43791 -0.63842 +C 3.25449 1.27815 -0.14954 +H 0.59295 -1.01615 0.17921 +H 0.47185 0.56186 -0.61373 +H 0.75688 0.46489 1.13677 +H 3.08448 -2.07306 -0.26144 +H 6.69258 0.92720 -0.84057 +H 5.76062 2.52153 -0.61609 +H 2.90247 1.91582 -0.96601 +H 3.22526 1.82244 0.79948 + +15 +-1581.77 +C 0.94981 -0.01947 0.00910 +C 2.44726 0.00111 0.00525 +C 3.14253 1.14872 -0.00067 +O 4.50621 1.26236 -0.00795 +C 5.27878 0.05028 -0.04187 +C 4.50038 -1.23327 -0.01241 +C 3.16303 -1.25044 0.01008 +H 0.55082 -1.03908 -0.01300 +H 0.55686 0.50486 -0.86843 +H 0.56180 0.46671 0.91023 +H 2.68295 2.12904 0.00237 +H 5.96113 0.07742 0.81449 +H 5.88938 0.07975 -0.95088 +H 5.06020 -2.16230 -0.01168 +H 2.61483 -2.18645 0.03103 + +17 +-1722.74 +C 0.91729 0.05713 0.00303 +C 2.44409 0.05270 0.03387 +C 3.02470 0.10383 -1.37543 +O 2.88345 -1.17287 0.66216 +C 3.38433 -0.86230 1.97482 +C 3.51524 0.61238 2.00764 +C 2.98378 1.13781 0.90655 +H 0.49886 -0.04342 1.01220 +H 0.53955 -0.79748 -0.57069 +H 0.52269 0.97678 -0.44308 +H 4.12052 0.05859 -1.35510 +H 2.72832 1.01742 -1.90266 +H 2.69223 -0.75899 -1.96454 +H 4.34447 -1.36535 2.11179 +H 2.67033 -1.22145 2.72266 +H 3.96179 1.16753 2.81830 +H 2.92814 2.19258 0.67682 + +19 +-1846.33 +C 0.90161 -0.09875 0.14066 +C 2.41690 -0.02209 -0.03157 +C 2.84309 -0.03867 -1.50294 +O 2.38356 1.13644 -2.16399 +C 3.10091 1.07497 0.83982 +C 4.18362 0.04405 1.20845 +C 3.18074 -1.06602 0.83818 +H 0.61890 -0.15177 1.19829 +H 0.49604 -0.98772 -0.35473 +H 0.40825 0.78266 -0.28218 +H 2.44375 -0.91491 -2.02593 +H 3.93259 -0.06270 -1.60746 +H 1.42018 1.05822 -2.26733 +H 2.50899 1.40374 1.70303 +H 3.46268 1.96236 0.31269 +H 5.06620 0.07764 0.56017 +H 4.51236 0.05542 2.25106 +H 3.60690 -1.92290 0.30841 +H 2.61962 -1.44033 1.70319 + +17 +-1724.97 +C 0.97113 0.03907 0.36559 +C 2.46802 -0.01169 0.05363 +C 2.86495 1.20088 -0.79658 +O 4.19421 1.14765 -1.32194 +C 4.51743 -0.04883 -1.89264 +C 3.92040 -1.21519 -1.62979 +C 2.82671 -1.34281 -0.62442 +H 0.70542 0.97023 0.87593 +H 0.67457 -0.79904 1.00392 +H 0.37928 -0.01580 -0.55612 +H 3.02513 0.04404 0.99842 +H 2.80535 2.10708 -0.18162 +H 2.17283 1.34289 -1.63577 +H 5.35527 0.05451 -2.56975 +H 4.25190 -2.11498 -2.13783 +H 1.95395 -1.78541 -1.11318 +H 3.14371 -2.05628 0.14966 + +17 +-1724.94 +C 1.00568 0.03036 -0.09770 +C 2.51168 -0.04376 0.07862 +C 3.07078 1.05604 0.96493 +O 4.34322 0.58400 1.43209 +C 4.23663 -0.79836 1.43139 +C 5.19925 -1.56181 1.95373 +C 2.98183 -1.29601 0.79049 +H 0.64823 -0.79488 -0.72198 +H 0.71806 0.97122 -0.57767 +H 0.48693 -0.02756 0.86551 +H 2.99444 0.00934 -0.90680 +H 2.43529 1.25815 1.83589 +H 3.21291 1.99127 0.41412 +H 5.12557 -2.64337 1.95688 +H 6.08000 -1.10954 2.39820 +H 3.16262 -2.11492 0.08743 +H 2.27158 -1.62594 1.55615 + +19 +-1863.9 +C 1.01157 0.02972 -0.06926 +C 2.52167 -0.05245 0.05667 +C 3.11409 1.04351 0.91826 +O 4.40282 0.55470 1.30334 +C 4.30856 -0.87377 1.43218 +C 5.55148 -1.50644 0.83099 +C 3.01297 -1.30905 0.75072 +H 0.62792 -0.79564 -0.67721 +H 0.71226 0.97034 -0.54221 +H 0.52485 -0.02140 0.91147 +H 2.97516 -0.00555 -0.94197 +H 2.52947 1.22257 1.82741 +H 3.22663 1.98876 0.37981 +H 4.26637 -1.11057 2.50039 +H 5.65486 -1.24826 -0.22648 +H 5.52651 -2.59658 0.92719 +H 6.44992 -1.13303 1.33694 +H 3.14828 -2.14196 0.05347 +H 2.29876 -1.64484 1.51265 + +17 +-1727.3 +C 0.97526 -0.00713 -0.04938 +C 2.49877 0.01762 -0.02489 +C 3.09573 -1.19010 0.70365 +O 3.46651 -0.77177 2.03499 +C 3.52822 0.61501 1.93735 +C 4.11605 1.34996 3.08732 +C 3.01658 1.12489 0.81877 +H 0.61490 -0.86072 -0.63361 +H 0.57749 0.90583 -0.50644 +H 0.55168 -0.08925 0.95859 +H 2.88131 0.07262 -1.04928 +H 4.00723 -1.53727 0.20072 +H 2.40456 -2.03655 0.77371 +H 4.13217 2.42994 2.90892 +H 5.14469 1.02043 3.26286 +H 3.53314 1.16418 3.99474 +H 2.95431 2.17459 0.57381 + +17 +-1720.47 +C 0.92985 -0.02637 -0.08023 +C 2.44115 -0.02014 0.15272 +C 3.09392 1.24021 -0.44484 +O 3.20515 1.13079 -1.86647 +C 4.11240 0.09097 -2.24791 +C 3.83130 -1.19775 -1.53061 +C 3.05392 -1.26341 -0.43931 +H 0.46621 0.85380 0.37726 +H 0.46885 -0.91357 0.36851 +H 0.68209 -0.02169 -1.14774 +H 2.62065 -0.01596 1.23413 +H 2.49460 2.12909 -0.22189 +H 4.09171 1.40811 -0.01885 +H 5.14019 0.41756 -2.05450 +H 4.00312 -0.05571 -3.32696 +H 4.28062 -2.09965 -1.93458 +H 2.85531 -2.21885 0.03968 + +17 +-1656.57 +C 0.97167 0.00166 0.05469 +C 2.49275 0.00966 -0.07764 +C 3.04161 -1.31676 -0.62148 +O 2.69028 -1.49911 -2.00114 +C 3.20714 -0.41141 -2.77939 +C 2.65103 0.92052 -2.27958 +O 2.93446 1.11419 -0.88689 +H 0.61068 0.98547 0.37334 +H 0.65005 -0.74339 0.79021 +H 0.47464 -0.22977 -0.89313 +H 2.91160 0.17401 0.92149 +H 2.64606 -2.16607 -0.05489 +H 4.13532 -1.34034 -0.54102 +H 4.30106 -0.42562 -2.71695 +H 2.92255 -0.57491 -3.82234 +H 3.10659 1.74865 -2.83159 +H 1.56857 0.97717 -2.43450 + +17 +-1774.23 +C 0.74458 2.09778 -0.56999 +C 2.08011 1.45085 -0.39183 +C 3.19907 2.12323 -0.08352 +C 4.48016 1.47563 0.08314 +C 5.60180 2.14604 0.38657 +C 6.88094 1.49582 0.55193 +C 8.00334 2.15979 0.85095 +H 0.02950 1.67739 0.14356 +H 0.37238 1.91006 -1.58163 +H 0.78417 3.18062 -0.41604 +H 2.10816 0.37273 -0.52817 +H 3.16109 3.20284 0.05049 +H 4.51068 0.39634 -0.04914 +H 5.57307 3.22585 0.51862 +H 6.92361 0.41600 0.42514 +H 8.01987 3.23622 0.98823 +H 8.94293 1.62857 0.96561 + +15 +-1515.17 +C 1.07832 0.05883 0.06238 +C 2.40980 0.01773 -0.06110 +C 3.21868 -1.25747 -0.05791 +O 4.16050 -1.27213 -1.13693 +C 4.95945 -0.08368 -1.11117 +C 4.05636 1.13628 -1.24390 +O 3.11792 1.20827 -0.16032 +H 0.55456 1.00922 0.06874 +H 0.48557 -0.84481 0.15506 +H 2.57857 -2.13846 -0.16879 +H 3.76175 -1.35670 0.88935 +H 5.53136 -0.05978 -0.17613 +H 5.66325 -0.13163 -1.94704 +H 4.65451 2.05254 -1.22769 +H 3.49684 1.11143 -2.18760 + +13 +-1376.17 +C 0.93155 -0.08261 0.10544 +C 2.26473 -0.05134 -0.02723 +C 3.05017 1.23929 -0.10142 +O 4.44560 1.16465 0.23027 +C 5.01114 -0.06903 0.09568 +C 4.32195 -1.19598 -0.08579 +O 2.95681 -1.24971 -0.13765 +H 0.34411 0.82660 0.17120 +H 0.40189 -1.02900 0.13696 +H 2.61258 1.98089 0.57746 +H 2.97936 1.64408 -1.11805 +H 6.08693 -0.02970 0.18660 +H 4.76511 -2.17625 -0.16937 + +15 +-1522.68 +C 1.05526 -0.02998 0.15244 +C 2.54735 -0.00223 0.05497 +C 3.23075 1.08012 -0.35009 +O 4.59913 1.17037 -0.43330 +C 5.24112 0.04966 0.19334 +C 4.50969 -1.24595 -0.12671 +O 3.16570 -1.20067 0.37496 +H 0.66502 -0.98666 -0.21029 +H 0.59402 0.76252 -0.44680 +H 0.74286 0.09745 1.19364 +H 2.76953 2.01050 -0.65664 +H 6.27249 0.00789 -0.17005 +H 5.26493 0.23080 1.27506 +H 5.01283 -2.09749 0.34093 +H 4.46940 -1.42285 -1.20884 + +13 +-1378.41 +C 1.02865 -0.06727 0.02127 +C 2.51060 0.03742 -0.10582 +C 3.18617 1.19771 -0.14977 +O 4.56093 1.26144 -0.27078 +C 5.21293 0.04775 -0.34841 +C 4.55603 -1.11614 -0.30694 +O 3.18270 -1.18221 -0.18328 +H 0.54943 0.91701 0.03674 +H 0.76397 -0.58734 0.94729 +H 0.61484 -0.62995 -0.82156 +H 2.74746 2.18276 -0.09693 +H 6.28108 0.16230 -0.44361 +H 5.00788 -2.09377 -0.36345 + +17 +-1664.97 +C 1.20289 -0.07319 0.20326 +C 2.69068 0.01013 -0.10826 +C 2.93341 0.19117 -1.60164 +O 3.24893 1.12778 0.60135 +C 4.45612 0.62258 1.17052 +C 4.13350 -0.82227 1.43557 +O 3.33658 -1.20157 0.31319 +H 1.04184 -0.20219 1.28057 +H 0.73814 -0.92968 -0.29734 +H 0.68144 0.84300 -0.09326 +H 4.00820 0.23391 -1.81502 +H 2.49434 1.12648 -1.96609 +H 2.52509 -0.64696 -2.17573 +H 5.25504 0.72902 0.42841 +H 4.72368 1.18025 2.07103 +H 5.01968 -1.45678 1.51208 +H 3.52507 -0.93941 2.33904 + +15 +-1522.11 +C 0.84182 -0.00284 -0.01307 +C 2.36430 -0.00023 -0.13772 +C 3.02442 0.00254 1.23968 +O 2.77225 -1.20174 -0.84447 +C 3.39235 -0.65817 -1.94381 +C 3.39000 0.65739 -1.94538 +O 2.76788 1.20122 -0.84718 +H 0.37559 -0.00428 -1.00516 +H 0.48443 0.88996 0.51057 +H 0.48763 -0.89623 0.51170 +H 4.11618 0.00375 1.14234 +H 2.75202 -0.88991 1.81273 +H 2.74987 0.89605 1.81006 +H 3.79843 -1.35109 -2.65868 +H 3.79350 1.35014 -2.66176 + +17 +-1648. +C 1.01923 -0.13572 0.23650 +C 2.49674 0.04926 -0.08601 +C 2.79373 0.07286 -1.58727 +O 2.20959 1.22550 -2.19341 +C 3.20940 1.13530 0.74128 +C 4.03431 -0.01579 1.30594 +O 3.27365 -0.99660 0.56393 +H 0.85787 -0.25166 1.31437 +H 0.61798 -1.02919 -0.25553 +H 0.43160 0.72715 -0.09460 +H 2.40922 -0.82226 -2.08927 +H 3.87276 0.11711 -1.77150 +H 1.26239 1.04012 -2.31491 +H 2.59033 1.65147 1.48042 +H 3.78591 1.87085 0.17399 +H 5.08824 -0.02428 1.01318 +H 3.94518 -0.16938 2.38497 + +15 +-1522.24 +C 0.97717 -0.01365 0.32822 +C 2.43247 -0.07916 -0.11176 +C 2.85778 1.21405 -0.81513 +O 4.22620 1.15073 -1.24992 +C 4.51148 -0.06729 -1.81468 +C 3.73350 -1.14957 -1.71828 +O 2.57354 -1.21446 -0.98821 +H 0.79852 0.83557 0.99390 +H 0.69565 -0.93344 0.85149 +H 0.31144 0.07057 -0.53764 +H 3.07124 -0.25688 0.76403 +H 2.76690 2.06978 -0.13784 +H 2.23329 1.41183 -1.69547 +H 5.44980 -0.04358 -2.35213 +H 3.94432 -2.09037 -2.20868 + +17 +-1665.09 +C 1.06907 -0.03862 -0.00152 +C 2.58069 -0.03472 0.08594 +C 3.14067 1.10118 0.90849 +O 4.43948 0.62363 1.26102 +C 4.25256 -0.78793 1.42633 +C 5.44123 -1.52951 0.84759 +O 3.04580 -1.20156 0.77140 +H 0.72431 -0.90398 -0.57731 +H 0.69637 0.87221 -0.47948 +H 0.61747 -0.12574 0.99256 +H 3.02439 -0.04231 -0.91519 +H 2.57720 1.26931 1.83321 +H 3.21503 2.04094 0.35461 +H 4.15239 -1.00563 2.49544 +H 5.54919 -1.31311 -0.22132 +H 5.31527 -2.61151 0.95192 +H 6.36958 -1.22301 1.33910 + +13 +-1407.25 +C 0.92792 0.03804 -0.00815 +C 2.40761 -0.02596 -0.00072 +C 3.29315 1.03354 0.00300 +O 4.57686 0.59151 0.00960 +C 4.52265 -0.76115 0.01007 +O 5.70099 -1.35416 0.01625 +C 3.21947 -1.19682 0.00381 +H 0.57318 1.07374 0.00176 +H 0.51908 -0.46905 0.87168 +H 0.52914 -0.44889 -0.90384 +H 3.17494 2.10836 0.00179 +H 5.52792 -2.30949 0.01601 +H 2.88586 -2.22423 0.00265 + +15 +-1615.95 +C 0.77770 0.01883 -0.15156 +C 2.27047 -0.01459 -0.21146 +C 3.06116 0.88499 0.39195 +C 4.50373 0.83180 0.31962 +C 5.29882 1.72816 0.92058 +C 6.71375 1.64234 0.82636 +C 7.90958 1.57364 0.74942 +H 0.40236 -0.90635 0.29624 +H 0.36646 0.10397 -1.16201 +H 0.40504 0.86048 0.44074 +H 2.70535 -0.82935 -0.78633 +H 2.61625 1.69646 0.96476 +H 4.94650 0.01916 -0.25385 +H 4.88402 2.54860 1.49877 +H 8.97075 1.51174 0.68049 + +21 +-2046.14 +C 1.05179 0.09720 -0.08747 +C 2.54221 0.06349 -0.05400 +C 3.36611 -0.68176 -1.08166 +C 2.74957 -1.43864 -2.20946 +C 3.42595 0.84034 -1.02542 +C 2.81781 1.66885 -2.12991 +C 4.68377 1.45827 -0.45813 +H 0.68463 0.88559 0.57683 +H 0.65218 -0.85664 0.27122 +H 0.63549 0.27988 -1.08022 +H 2.88009 -0.01631 0.97712 +H 4.23157 -1.22531 -0.71008 +H 1.82599 -0.99334 -2.58697 +H 2.51562 -2.45779 -1.88485 +H 3.45629 -1.50574 -3.04243 +H 1.93081 1.21996 -2.58213 +H 3.54920 1.81921 -2.93165 +H 2.52908 2.65286 -1.74541 +H 5.11131 0.85304 0.34871 +H 4.46970 2.45271 -0.05351 +H 5.44374 1.55866 -1.23988 + +17 +-1661.16 +C 0.99176 0.00029 0.04122 +C 2.52278 -0.00523 -0.02560 +C 3.03299 -1.32967 -0.59133 +O 2.69120 -1.45699 -1.96716 +C 3.20648 -0.36759 -2.72253 +O 2.68576 0.88022 -2.28313 +C 3.02694 1.12452 -0.92254 +H 0.62890 0.94635 0.45589 +H 0.63264 -0.80673 0.68808 +H 0.53611 -0.13133 -0.94519 +H 2.90949 0.13300 0.99113 +H 2.59640 -2.17760 -0.05298 +H 4.12196 -1.40488 -0.48587 +H 4.30320 -0.36149 -2.69505 +H 2.90080 -0.50912 -3.76398 +H 4.11563 1.23000 -0.84154 +H 2.58609 2.08251 -0.62838 + +15 +-1516.27 +C 1.04281 0.00776 0.05532 +C 2.38515 -0.00859 0.00062 +C 3.19830 -1.26641 -0.02333 +O 4.08533 -1.23173 -1.13547 +C 4.89325 -0.06292 -1.10311 +O 4.11163 1.12055 -1.19201 +C 3.22619 1.22837 -0.08335 +H 0.48647 0.94016 0.04705 +H 0.46585 -0.91127 0.09154 +H 2.56854 -2.15591 -0.12698 +H 3.77502 -1.37523 0.90274 +H 5.52584 -0.04849 -0.20636 +H 5.55452 -0.09127 -1.97419 +H 3.80563 1.36879 0.83685 +H 2.61620 2.12584 -0.22992 + +13 +-1411.69 +C 1.05267 -0.00254 0.04619 +C 2.39235 -0.01768 0.05246 +C 3.27774 1.17244 0.08602 +O 4.51166 0.74097 -0.48231 +C 4.53199 -0.61872 -0.58369 +O 5.49530 -1.25123 -0.98946 +C 3.24009 -1.22964 -0.11122 +H 0.47704 -0.92041 -0.03268 +H 0.49607 0.92739 0.11732 +H 3.46695 1.50838 1.11024 +H 2.88548 2.00278 -0.50825 +H 2.84752 -1.91083 -0.86928 +H 3.41075 -1.73152 0.84508 + +15 +-1521.24 +C 1.01094 0.00330 0.05906 +C 2.50314 0.02946 -0.04572 +C 3.19343 1.17569 -0.09053 +O 4.55896 1.25281 -0.15573 +C 5.19153 -0.01642 0.04027 +O 4.54794 -1.09347 -0.63208 +C 3.22736 -1.27913 -0.12801 +H 0.63422 -1.02181 0.12403 +H 0.55455 0.47055 -0.81992 +H 0.67718 0.53390 0.95688 +H 2.74847 2.16209 -0.08662 +H 6.20900 0.06151 -0.35461 +H 5.27159 -0.22863 1.11458 +H 3.27463 -1.76070 0.85490 +H 2.71679 -1.95967 -0.81677 + +13 +-1415.1 +C 0.99903 0.02184 0.10213 +C 2.47323 0.02467 -0.05010 +C 3.29291 -1.00204 -0.22028 +O 4.63375 -0.70010 -0.33451 +C 4.66138 0.67293 -0.22422 +O 5.69201 1.33255 -0.27777 +C 3.28201 1.26413 -0.03084 +H 0.59421 -0.99370 0.05821 +H 0.53224 0.60646 -0.69643 +H 0.71400 0.45818 1.06396 +H 3.06224 -2.05280 -0.28367 +H 3.03423 1.92547 -0.86458 +H 3.22188 1.77518 0.93301 + +17 +-1643.43 +C 0.86773 -0.11349 0.16603 +C 2.37249 0.00484 -0.03808 +C 2.79418 0.01233 -1.50159 +O 2.23081 1.13814 -2.16819 +C 3.06452 1.08050 0.81835 +O 3.91013 0.09331 1.45481 +C 3.19130 -0.98324 0.81232 +H 0.60877 -0.17113 1.22928 +H 0.47701 -1.01419 -0.31957 +H 0.34171 0.75227 -0.24985 +H 2.47156 -0.89835 -2.01839 +H 3.88251 0.08206 -1.60524 +H 1.30507 0.92651 -2.37873 +H 2.43472 1.58954 1.55499 +H 3.65717 1.82472 0.27791 +H 3.86906 -1.64701 0.26662 +H 2.63187 -1.57197 1.54664 + +15 +-1556.99 +C 0.99127 0.00861 -0.04508 +C 2.50482 -0.02077 0.05902 +C 3.06764 1.07647 0.93424 +O 4.33155 0.58685 1.38282 +C 4.33120 -0.77738 1.31701 +O 5.23823 -1.48247 1.72782 +C 3.04986 -1.26983 0.71855 +H 0.63063 -0.81689 -0.66786 +H 0.65209 0.94786 -0.49479 +H 0.51967 -0.08251 0.93977 +H 2.93982 0.06592 -0.94567 +H 2.44706 1.29148 1.81131 +H 3.21645 2.00479 0.37381 +H 3.24372 -2.05560 -0.01656 +H 2.40409 -1.64277 1.51872 + +17 +-1696.59 +C 1.01660 -0.05420 -0.07620 +C 2.49810 0.06368 -0.08945 +O 3.11320 -0.31003 -1.32336 +C 3.19469 1.08216 -0.96251 +C 4.59146 1.60603 -0.65723 +C 5.85628 0.93199 -1.13540 +C 5.45023 2.24997 -1.72107 +H 0.59299 0.61893 0.67526 +H 0.72203 -1.07722 0.17717 +H 0.57497 0.19663 -1.04609 +H 2.96579 -0.25000 0.83354 +H 2.55477 1.76585 -1.51403 +H 4.66188 2.07288 0.32658 +H 5.76476 0.05073 -1.76018 +H 6.70435 0.91021 -0.46157 +H 6.02395 3.12764 -1.44739 +H 5.08558 2.25598 -2.74185 + +15 +-1491.51 +C 0.93555 0.03605 -0.12529 +C 2.40528 0.10579 0.08798 +O 3.17633 -0.65322 -0.84373 +C 3.31311 0.78153 -0.91501 +C 4.69701 1.29637 -0.57332 +C 5.90182 1.05409 -1.44825 +O 5.20757 2.30518 -1.46157 +H 0.44675 0.89113 0.35073 +H 0.53375 -0.87861 0.32065 +H 0.67302 0.04094 -1.18784 +H 2.69010 0.07853 1.13082 +H 2.83089 1.26660 -1.76036 +H 4.89673 1.44158 0.48426 +H 5.78876 0.40216 -2.30552 +H 6.87709 1.02428 -0.97935 + +17 +-1701.45 +C 1.01004 0.01600 -0.08227 +C 2.48135 0.12785 0.09349 +O 3.24953 -0.64663 -0.82871 +C 3.34541 0.78620 -0.95802 +C 4.52885 1.54813 -0.51602 +C 4.25531 2.92030 0.03938 +C 5.78640 1.08345 -0.60929 +H 0.51157 0.88314 0.36242 +H 0.63738 -0.88440 0.41641 +H 0.72352 -0.03670 -1.13825 +H 2.79032 0.13143 1.12965 +H 2.85425 1.21506 -1.82626 +H 3.73384 3.53303 -0.70354 +H 5.17531 3.44534 0.31771 +H 3.62729 2.85130 0.93365 +H 5.98276 0.09457 -1.01453 +H 6.64193 1.66546 -0.28343 + +17 +-1765.39 +C 0.87504 0.54470 0.02109 +C 2.32382 0.34289 -0.28350 +C 3.30244 1.12876 0.19257 +C 4.73111 0.98019 -0.08218 +C 5.28052 -0.24925 -0.12821 +C 5.64925 2.11839 -0.11210 +C 5.31461 3.35890 -0.48961 +H 0.31737 0.70088 -0.90728 +H 0.70376 1.40822 0.67146 +H 0.47268 -0.34268 0.51918 +H 2.55855 -0.49015 -0.94148 +H 3.04262 1.97746 0.82403 +H 4.68628 -1.15136 -0.02509 +H 6.34663 -0.39755 -0.26929 +H 6.68018 1.92971 0.18410 +H 4.31205 3.61323 -0.81807 +H 6.05536 4.15256 -0.49169 + +17 +-1698.97 +C 0.96348 -0.21894 -0.09691 +C 2.43993 -0.05441 -0.06720 +O 3.10379 -0.39330 -1.29047 +C 3.11759 0.99319 -0.91379 +C 4.46641 1.52957 -0.54533 +C 4.43918 2.46408 0.63277 +C 5.10811 2.25235 1.77296 +H 0.49177 0.48131 0.60005 +H 0.69102 -1.23582 0.20430 +H 0.54875 -0.03753 -1.09476 +H 2.88978 -0.35328 0.86898 +H 2.51610 1.68576 -1.48680 +H 4.86977 2.07550 -1.40676 +H 5.16291 0.70188 -0.35681 +H 3.83518 3.36289 0.53333 +H 5.72645 1.37127 1.91731 +H 5.05123 2.96254 2.59281 + +15 +-1542.15 +C 1.03133 -0.08552 -0.05170 +C 2.50479 0.11258 -0.06653 +O 3.14031 -0.26666 -1.29325 +C 3.14667 1.13399 -0.97400 +C 4.48270 1.70693 -0.63053 +C 5.02276 2.20216 -1.90262 +C 5.47298 2.60914 -2.93801 +H 0.57441 0.55443 0.70924 +H 0.79310 -1.12602 0.18939 +H 0.57412 0.15373 -1.01744 +H 2.98516 -0.16212 0.86257 +H 2.50054 1.80189 -1.53034 +H 5.14830 0.95820 -0.18832 +H 4.36493 2.52623 0.08555 +H 5.87243 2.96400 -3.86083 + +17 +-1644.47 +C 0.90987 -0.21615 -0.16206 +C 2.39551 -0.15371 -0.15522 +O 3.01057 -0.33111 -1.43832 +C 3.11873 0.97254 -0.84680 +C 4.51070 1.36060 -0.45747 +C 4.51935 2.22541 0.79851 +O 3.88708 3.47725 0.55590 +H 0.50441 0.41467 0.63300 +H 0.57542 -1.24426 0.01259 +H 0.48928 0.12090 -1.11453 +H 2.84503 -0.62918 0.70583 +H 2.54696 1.78325 -1.27831 +H 4.96016 1.91129 -1.29215 +H 5.12389 0.46796 -0.28241 +H 5.54623 2.42044 1.12198 +H 3.99072 1.73249 1.62093 +H 4.40784 3.94331 -0.11938 + +17 +-1648.73 +C 1.15849 -0.10630 -0.19182 +C 2.62202 0.15309 -0.13091 +O 3.34862 -0.23232 -1.30323 +C 3.32829 1.17796 -1.00441 +C 2.58055 1.99799 -2.01053 +C 4.66451 1.70980 -0.56866 +O 5.61769 1.50864 -1.60473 +H 0.61346 0.69181 0.32029 +H 0.92663 -1.05086 0.30990 +H 0.78480 -0.17845 -1.21732 +H 3.04389 -0.08649 0.83724 +H 1.76162 1.44453 -2.47951 +H 3.24776 2.32860 -2.81303 +H 2.15929 2.88650 -1.53041 +H 5.03089 1.20460 0.33062 +H 4.60625 2.78072 -0.35206 +H 5.49870 0.58578 -1.89733 + +15 +-1515.76 +C 0.98302 0.00949 -0.16995 +C 2.37470 0.43519 0.13641 +O 3.38471 -0.43541 -0.37758 +C 3.30973 0.88133 -0.96266 +C 4.51520 1.71126 -0.72678 +C 4.50678 2.61235 0.47394 +O 5.45267 1.67214 -1.51663 +H 0.30029 0.85784 -0.06357 +H 0.66596 -0.77305 0.52601 +H 0.88591 -0.38021 -1.18839 +H 2.49085 0.79766 1.14782 +H 2.91957 0.94228 -1.97213 +H 3.56807 3.17052 0.51645 +H 5.32921 3.32889 0.39628 +H 4.63810 2.02011 1.38231 + +15 +-1513.66 +C 0.86150 -0.16217 0.03204 +C 2.28834 -0.15414 -0.38237 +O 2.52319 0.28934 -1.72562 +C 2.99710 1.14320 -0.67286 +C 4.48259 1.24683 -0.58476 +C 4.98034 1.42879 0.82600 +O 4.25812 1.51578 1.81431 +H 0.78140 0.01851 1.10889 +H 0.41074 -1.13614 -0.18497 +H 0.27713 0.60597 -0.48688 +H 2.85170 -0.99521 -0.00276 +H 2.48355 2.07759 -0.49226 +H 4.82566 2.10682 -1.17010 +H 4.96870 0.35117 -0.99000 +H 6.07742 1.48662 0.92961 + +17 +-1702.71 +C 0.98706 -0.00419 0.03324 +C 2.50064 -0.01081 0.04571 +O 3.01165 -1.04442 0.90514 +C 3.82857 -0.27704 1.82949 +C 4.60045 0.80189 0.98321 +C 3.10633 1.22764 0.73619 +C 2.98570 0.96798 2.28463 +H 0.61165 -0.91639 -0.44222 +H 0.60252 0.86091 -0.51490 +H 0.56658 0.01279 1.04334 +H 2.90395 -0.14509 -0.96382 +H 4.36438 -0.86730 2.57146 +H 5.15011 0.42959 0.11400 +H 5.23307 1.50684 1.53363 +H 2.90748 2.22422 0.34565 +H 3.48048 1.68852 2.94565 +H 1.98805 0.75678 2.67670 + +15 +-1558.4 +C 1.10064 -0.02667 0.06334 +C 2.43069 -0.01806 0.03392 +O 3.25167 -1.13589 0.09786 +C 4.51087 -0.37977 -0.00014 +C 4.38543 0.72036 -1.12973 +C 3.29986 1.17360 -0.08229 +C 4.45059 0.88064 0.95273 +H 0.56160 -0.96437 0.14658 +H 0.52451 0.88928 0.00364 +H 5.40362 -1.00625 0.02015 +H 4.01589 0.37478 -2.09983 +H 5.24263 1.38461 -1.28307 +H 2.86484 2.16892 -0.14480 +H 5.31296 1.55605 0.94851 +H 4.14458 0.68955 1.98558 + +15 +-1508.09 +C 0.99642 0.06982 0.47383 +C 2.35691 -0.02678 -0.19114 +O 2.47335 -1.30261 -0.84947 +C 2.51184 -1.05258 -2.26901 +C 3.73376 -0.37693 -2.81592 +C 2.52378 0.43476 -2.46091 +O 2.49226 1.03730 -1.15144 +H 0.87255 1.03540 0.97222 +H 0.85766 -0.73639 1.19983 +H 0.19753 -0.01908 -0.27059 +H 3.16336 0.06145 0.54425 +H 1.90276 -1.65774 -2.92713 +H 4.61010 -0.30219 -2.18269 +H 3.95804 -0.51443 -3.86695 +H 1.92298 0.86234 -3.25250 + +19 +-1846.74 +C 0.98076 0.07501 0.04894 +C 2.48472 -0.10570 0.01341 +O 3.15892 0.92234 0.79575 +C 4.11693 -0.06417 1.26911 +C 3.16987 -1.21465 0.86444 +C 2.38186 -1.77448 2.04612 +C 3.81673 -2.32095 0.04078 +H 0.48145 -0.77373 -0.43016 +H 0.69088 0.98194 -0.49257 +H 0.59873 0.16408 1.07085 +H 2.84025 -0.06383 -1.02532 +H 5.05863 0.01161 0.71474 +H 4.31723 0.04567 2.33881 +H 1.95905 -0.97859 2.66799 +H 3.02644 -2.38319 2.68968 +H 1.55706 -2.40708 1.70163 +H 4.41042 -1.91661 -0.78638 +H 3.05569 -2.98124 -0.38837 +H 4.48465 -2.93038 0.65936 + +15 +-1612.57 +C 0.82030 0.17089 -0.07233 +C 2.28916 0.16780 -0.34783 +C 3.17493 0.92850 0.31583 +C 4.61128 0.96678 0.09139 +C 5.39641 1.77223 0.82307 +C 5.21960 0.15014 -0.91105 +C 5.73730 -0.53240 -1.75086 +H 0.49410 -0.83239 0.21820 +H 0.27325 0.46316 -0.97382 +H 0.54946 0.86358 0.73068 +H 2.61709 -0.50292 -1.13836 +H 2.80234 1.58590 1.10033 +H 4.99642 2.41658 1.59872 +H 6.47033 1.80921 0.66451 +H 6.19666 -1.13894 -2.49701 + +17 +-1697.99 +C 0.90742 -0.07562 0.36207 +C 2.36637 0.08256 -0.01440 +O 2.98486 1.16154 0.74182 +C 4.13783 0.31921 1.00314 +C 3.35892 -0.93870 0.58713 +C 4.02898 -1.84837 -0.37649 +C 5.04236 -2.62429 0.02455 +H 0.48165 -0.96470 -0.11414 +H 0.32787 0.79261 0.03152 +H 0.77832 -0.17524 1.44506 +H 2.48643 0.26827 -1.08996 +H 4.98469 0.61030 0.37193 +H 4.43502 0.35311 2.05509 +H 2.94664 -1.48471 1.44591 +H 3.68159 -1.88709 -1.40521 +H 5.40965 -2.61456 1.04708 +H 5.53343 -3.29690 -0.67352 + +15 +-1545.09 +C 1.00708 0.07369 0.10650 +C 2.50871 -0.07837 -0.02357 +O 3.20747 0.96497 0.71711 +C 4.13436 -0.03033 1.23073 +C 3.17720 -1.16685 0.84301 +C 3.75587 -2.28945 0.13479 +C 4.23061 -3.22399 -0.44868 +H 0.49424 -0.77620 -0.35488 +H 0.66677 0.98460 -0.39625 +H 0.69602 0.12984 1.15481 +H 2.82673 -0.06340 -1.07480 +H 5.09079 0.01680 0.69889 +H 4.30437 0.08926 2.30450 +H 2.55617 -1.48418 1.69052 +H 4.65284 -4.05505 -0.96737 + +17 +-1645.94 +C 1.01283 0.12828 0.13015 +C 2.50035 -0.10012 -0.04517 +O 3.26726 0.94845 0.59973 +C 4.06531 -0.03135 1.30274 +C 3.14818 -1.17201 0.85129 +C 3.79705 -2.32131 0.11264 +O 4.49425 -3.14626 1.03841 +H 0.44541 -0.72890 -0.24652 +H 0.69091 1.01485 -0.42549 +H 0.74826 0.27468 1.18271 +H 2.77697 -0.16691 -1.10492 +H 5.09035 -0.05135 0.92042 +H 4.07777 0.15496 2.38027 +H 2.48636 -1.52149 1.65478 +H 4.49809 -1.98531 -0.65856 +H 3.03521 -2.94016 -0.37128 +H 5.32234 -2.69610 1.27797 + +17 +-1649.31 +C 1.04970 -0.00082 -0.02457 +C 2.54252 0.05307 0.01041 +O 3.10233 0.01442 1.32945 +C 3.35482 -0.62997 -1.05688 +C 3.28345 0.87761 -1.01185 +C 4.47566 1.68819 -0.63558 +O 5.25692 1.91450 -1.80173 +H 0.66268 0.02720 -1.04841 +H 0.62761 0.84903 0.52067 +H 0.69272 -0.92197 0.44630 +H 2.87101 -0.81313 1.78686 +H 2.83365 -1.13345 -1.86309 +H 4.27857 -1.11387 -0.76066 +H 2.69656 1.37933 -1.77419 +H 5.10818 1.19891 0.11139 +H 4.16396 2.65908 -0.24034 +H 5.53268 1.03886 -2.12055 + +17 +-1652.25 +C 0.94528 0.06146 -0.18596 +C 2.42193 0.00443 0.01865 +O 2.80688 -0.15065 1.39747 +C 3.30134 -0.69453 -0.98334 +C 3.40250 0.79956 -0.82458 +C 2.95918 1.71161 -1.91903 +O 4.55787 1.27314 -0.10068 +H 0.66621 0.04578 -1.24331 +H 0.53729 0.97362 0.26275 +H 0.46643 -0.79700 0.29400 +H 3.52296 0.48400 1.59597 +H 2.84038 -1.08785 -1.88359 +H 4.10092 -1.31577 -0.60161 +H 2.13887 1.29203 -2.51015 +H 3.78951 1.91020 -2.60488 +H 2.62506 2.66839 -1.50366 +H 5.37779 0.92871 -0.49736 + +17 +-1650.82 +C 0.99157 0.09508 0.08422 +C 2.48929 -0.10863 -0.02512 +O 3.21331 0.93771 0.67483 +C 4.10550 -0.03948 1.26469 +C 3.20503 -1.20987 0.81252 +C 2.42855 -1.84586 1.95578 +O 3.85268 -2.26176 0.05031 +H 0.45613 -0.76419 -0.33074 +H 0.68386 0.98329 -0.47734 +H 0.66953 0.23153 1.12158 +H 2.78822 -0.11876 -1.08269 +H 5.09622 0.00193 0.80031 +H 4.20737 0.10561 2.34426 +H 1.96667 -1.09517 2.60583 +H 3.09006 -2.45646 2.57981 +H 1.63463 -2.49592 1.57320 +H 4.36765 -1.80574 -0.63871 + +15 +-1512.15 +C 1.01931 0.09585 0.06300 +C 2.52543 -0.03970 -0.01852 +O 3.18784 0.96702 0.80059 +C 4.11408 -0.04496 1.27872 +C 3.17121 -1.16027 0.81709 +C 3.77357 -2.35816 0.07346 +O 4.55611 -2.31528 -0.87646 +H 0.53055 -0.74312 -0.44169 +H 0.68910 1.01927 -0.42279 +H 0.67178 0.11733 1.10086 +H 2.88464 0.02101 -1.05433 +H 5.07755 0.02655 0.76404 +H 4.26518 0.01963 2.35967 +H 2.52453 -1.50326 1.63656 +H 3.45122 -3.34120 0.45593 + +17 +-1712.83 +C 0.95273 0.16953 0.20192 +C 2.40121 -0.15588 -0.12195 +O 2.49336 -1.51129 -0.60205 +C 2.69957 -1.49525 -2.02440 +C 3.22897 -0.14625 -2.36371 +C 2.32659 1.04876 -2.49103 +C 2.99763 0.72020 -1.17990 +H 0.83817 1.21402 0.50580 +H 0.59404 -0.47482 1.01165 +H 0.29609 -0.01906 -0.65366 +H 2.99863 -0.09617 0.79464 +H 3.40527 -2.29068 -2.28028 +H 1.74497 -1.69489 -2.51953 +H 4.20218 -0.14920 -2.83070 +H 2.69626 1.90456 -3.04545 +H 1.26179 0.88491 -2.60142 +H 3.80408 1.34643 -0.82445 + +15 +-1576.48 +C 1.09265 0.09148 0.17578 +C 2.34023 -0.11702 -0.25078 +O 2.69008 -1.36549 -0.76237 +C 4.06922 -1.26477 -1.18802 +C 4.56099 0.11671 -0.89150 +C 3.99217 1.33305 -1.57394 +C 3.42675 0.85805 -0.26609 +H 0.78498 1.05443 0.56584 +H 0.35568 -0.70297 0.13462 +H 4.64746 -2.01564 -0.64012 +H 4.12102 -1.48732 -2.25856 +H 5.54154 0.16072 -0.44284 +H 4.58149 2.24257 -1.56663 +H 3.40159 1.19800 -2.47333 +H 3.61826 1.41829 0.63968 + +15 +-1510.24 +C 0.93794 0.14356 0.18815 +C 2.39827 -0.13257 -0.12818 +O 2.54611 -1.50057 -0.57186 +C 2.69299 -1.50305 -2.00674 +C 3.15232 -0.14410 -2.38865 +O 2.15539 0.88162 -2.40559 +C 2.94332 0.72983 -1.21882 +H 0.79032 1.18221 0.49891 +H 0.59134 -0.51800 0.98869 +H 0.29591 -0.05198 -0.67780 +H 2.99883 -0.02108 0.78091 +H 3.42000 -2.27428 -2.27532 +H 1.72670 -1.75004 -2.45843 +H 4.03579 -0.06904 -2.99707 +H 3.66830 1.47544 -0.94048 + +19 +-1914.37 +C 0.99710 0.20473 0.87805 +C 2.47510 0.09215 0.68446 +C 3.26619 1.13498 0.38522 +C 4.71518 1.09779 0.18405 +C 5.40325 -0.23934 0.28656 +C 5.35154 2.25598 -0.08819 +C 6.81182 2.48709 -0.31774 +H 0.72749 -0.12336 1.88713 +H 0.47721 -0.43554 0.15818 +H 0.63544 1.22974 0.74526 +H 2.88330 -0.90648 0.80429 +H 2.79625 2.11280 0.28193 +H 4.97243 -0.94960 -0.42811 +H 5.29714 -0.64880 1.29715 +H 6.47247 -0.19809 0.07063 +H 4.76585 3.17312 -0.15297 +H 7.43521 1.60843 -0.14669 +H 7.16553 3.27340 0.35695 +H 6.97415 2.82531 -1.34577 + +13 +-1367.72 +C 1.08417 0.06402 0.20210 +C 2.32758 -0.12285 -0.25008 +O 2.73113 -1.40215 -0.63639 +C 4.05445 -1.25013 -1.20766 +C 4.53251 0.13467 -0.93105 +O 3.95707 1.19873 -1.69012 +C 3.36184 0.89755 -0.41686 +H 0.73228 1.04645 0.49550 +H 0.39236 -0.76836 0.27504 +H 4.70861 -1.99515 -0.74462 +H 3.99424 -1.44896 -2.28277 +H 5.50387 0.23913 -0.47896 +H 3.51631 1.58941 0.40123 + +13 +-1447.61 +C 0.88568 0.14393 0.00232 +C 2.21353 0.02385 -0.00195 +O 3.07581 1.12322 -0.00777 +C 4.37476 0.61816 -0.01117 +C 4.43583 -0.71732 -0.00802 +C 3.05672 -1.16003 -0.00191 +C 2.67661 -2.44208 0.00284 +H 0.42699 1.12650 0.00142 +H 0.23112 -0.71868 0.00672 +H 5.15989 1.35196 -0.01585 +H 5.31619 -1.33622 -0.00964 +H 1.63031 -2.72714 0.00742 +H 3.40518 -3.24612 0.00234 + +17 +-1724.9 +C 1.01141 0.00951 0.01729 +C 2.53242 -0.02499 -0.11732 +O 2.87978 -1.18086 -0.92249 +C 3.27216 -0.64464 -2.12879 +C 3.39949 0.67617 -2.17088 +C 3.09257 1.22688 -0.82446 +C 4.35498 1.75659 -0.15078 +H 0.68807 0.85524 0.63156 +H 0.65079 -0.91657 0.47835 +H 0.52553 0.08069 -0.96235 +H 2.97216 -0.16211 0.87771 +H 3.46002 -1.36503 -2.90722 +H 3.71455 1.25092 -3.02850 +H 2.34816 2.02864 -0.87863 +H 5.13133 0.98631 -0.07403 +H 4.13063 2.10779 0.86198 +H 4.77375 2.59815 -0.71391 + +15 +-1587.54 +C 1.00861 0.05594 0.11827 +C 2.50239 -0.04576 -0.16242 +O 2.72042 -1.17914 -1.04915 +C 3.33753 -0.63151 -2.15681 +C 3.56161 0.67904 -2.12090 +C 3.07400 1.16351 -0.86565 +C 3.13884 2.42730 -0.43337 +H 0.77919 0.88717 0.79194 +H 0.64586 -0.87143 0.57424 +H 0.43935 0.19042 -0.80909 +H 3.05371 -0.24559 0.76441 +H 3.57135 -1.33260 -2.93934 +H 4.02954 1.26837 -2.89242 +H 2.75243 2.70714 0.54077 +H 3.58408 3.21082 -1.03775 + +19 +-1849.38 +C 0.99898 0.06303 0.13930 +C 2.49174 -0.09933 -0.05449 +O 3.22837 0.95489 0.62568 +C 4.16808 -0.02217 1.15757 +C 5.50827 0.09319 0.45330 +C 3.19747 -1.17270 0.79900 +C 3.70911 -2.39739 0.06957 +H 0.46237 -0.79302 -0.28188 +H 0.64071 0.96562 -0.36590 +H 0.73524 0.14200 1.19893 +H 2.76179 -0.11514 -1.11831 +H 4.28273 0.10622 2.24108 +H 5.40063 0.06275 -0.63593 +H 6.17358 -0.72206 0.75409 +H 5.99714 1.03757 0.71418 +H 2.60588 -1.47946 1.67288 +H 4.26708 -2.13585 -0.83470 +H 2.87469 -3.04058 -0.22851 +H 4.36796 -2.98346 0.71821 + +17 +-1722.67 +C 0.97109 0.05796 -0.04548 +C 2.48603 0.00529 0.08211 +O 2.84723 -1.21445 0.76351 +C 3.37746 -0.88082 2.05574 +C 3.56858 0.58882 2.04012 +C 3.05552 1.09955 0.92230 +C 3.04562 2.52488 0.50656 +H 0.61241 -0.80151 -0.62340 +H 0.63844 0.97441 -0.54347 +H 0.48619 -0.00323 0.93531 +H 2.95322 -0.01494 -0.90764 +H 4.32131 -1.41601 2.19841 +H 2.66317 -1.18764 2.82470 +H 4.04325 1.14597 2.83273 +H 2.78468 2.62369 -0.55340 +H 4.03264 2.97821 0.64584 +H 2.31267 3.09010 1.08834 + +17 +-1720.62 +C 1.02104 0.08046 0.08281 +C 2.53449 -0.03564 0.01768 +O 3.11678 1.04595 0.77122 +C 4.43323 0.60729 1.13035 +C 4.29275 -0.86400 1.47311 +C 3.12690 -1.27340 0.63024 +C 2.68779 -2.53310 0.51079 +H 0.53118 -0.68606 -0.52531 +H 0.70014 1.06396 -0.27785 +H 0.66127 -0.00762 1.11407 +H 2.87612 0.06651 -1.01965 +H 5.10074 0.76390 0.27489 +H 4.80121 1.19881 1.97368 +H 5.21035 -1.41746 1.25324 +H 4.04153 -0.98131 2.53314 +H 1.82145 -2.77978 -0.09451 +H 3.18326 -3.35176 1.02418 + +13 +-1405.15 +C 0.96018 -0.06852 -0.00384 +C 2.42429 0.10488 -0.00456 +C 3.26065 1.19460 -0.00110 +O 2.83790 2.46694 0.00437 +C 4.58503 0.71614 -0.00438 +C 4.47816 -0.65653 -0.00979 +O 3.17279 -1.03826 -0.00998 +H 0.44614 0.89747 0.00854 +H 0.64252 -0.63373 0.87759 +H 0.63938 -0.61285 -0.89721 +H 3.60027 3.07120 0.00596 +H 5.50527 1.28041 -0.00309 +H 5.19679 -1.46368 -0.01379 + +17 +-1664.11 +C 1.03611 0.04061 0.04035 +C 2.55245 -0.03118 0.02378 +O 3.09816 1.04035 0.80505 +C 4.41431 0.62690 1.17918 +C 4.34841 -0.87264 1.39407 +C 3.10642 -1.31479 0.64141 +O 3.41660 -2.29335 -0.34287 +H 0.59628 -0.76420 -0.55529 +H 0.69678 1.00116 -0.36132 +H 0.65007 -0.02500 1.06273 +H 2.90213 0.09047 -1.00963 +H 5.09780 0.87579 0.35907 +H 4.73388 1.16805 2.07377 +H 5.27036 -1.37197 1.08020 +H 4.21507 -1.07478 2.46363 +H 2.39384 -1.76843 1.33890 +H 4.07110 -1.91510 -0.95523 + +11 +-1265.81 +C 1.09506 -0.03102 0.10752 +C 2.40474 -0.00908 -0.14681 +O 3.17822 -1.11427 -0.42751 +C 4.45866 -0.62433 -0.62148 +C 4.61022 0.69662 -0.49705 +C 3.26423 1.19827 -0.17450 +O 2.95313 2.35458 0.02147 +H 0.55598 0.88670 0.32035 +H 0.54470 -0.96420 0.10656 +H 5.19929 -1.37069 -0.85386 +H 5.48774 1.30590 -0.59807 + +21 +-2050.29 +C 0.86102 0.97656 -1.00832 +C 2.34844 0.83164 -1.05389 +C 3.17244 1.29097 -0.09731 +C 4.69235 1.19255 -0.05373 +C 5.08899 0.42676 1.22108 +C 5.31362 0.47639 -1.26707 +C 5.26563 2.61908 0.01752 +H 0.51536 1.53957 -1.88072 +H 0.52137 1.49915 -0.10848 +H 0.39039 -0.01122 -1.02727 +H 2.74100 0.31963 -1.92791 +H 2.72374 1.79762 0.75871 +H 4.70660 0.91984 2.12278 +H 6.17864 0.36047 1.32026 +H 4.69361 -0.59586 1.20938 +H 5.07982 0.99563 -2.20365 +H 4.95507 -0.55598 -1.35181 +H 6.40595 0.43516 -1.18217 +H 4.99936 3.19909 -0.87398 +H 6.35930 2.60314 0.08900 +H 4.88731 3.16220 0.89171 + +13 +-1398.48 +C 1.10339 0.01500 0.16205 +C 2.40371 0.03761 -0.13472 +O 3.13702 1.20084 -0.26974 +C 4.34812 0.76261 -0.91954 +C 4.62598 -0.69692 -0.56643 +C 3.23632 -1.16627 -0.33646 +O 2.86499 -2.32422 -0.26762 +H 0.56958 -0.92460 0.26599 +H 0.55157 0.93671 0.30596 +H 4.21433 0.88520 -2.00182 +H 5.17383 1.41079 -0.60839 +H 5.12004 -1.22665 -1.38336 +H 5.19435 -0.78777 0.36367 + +17 +-1653.45 +C 1.01160 -0.06574 0.04109 +C 2.52958 -0.00625 -0.02117 +O 2.93262 0.00206 -1.41358 +C 3.17358 1.08082 0.87824 +C 4.22996 0.04542 1.30095 +C 3.26268 -1.07515 0.85797 +O 3.87118 -2.16374 0.13070 +H 0.64896 -0.08095 1.07439 +H 0.63799 -0.96648 -0.45658 +H 0.56865 0.80332 -0.45563 +H 3.89368 0.17324 -1.40415 +H 2.53992 1.42296 1.70407 +H 3.56994 1.95571 0.35585 +H 5.15402 0.09031 0.71179 +H 4.48969 0.05122 2.36193 +H 2.65186 -1.46313 1.68253 +H 3.44790 -2.13198 -0.74816 + +15 +-1525.59 +C 0.98462 -0.01326 0.12518 +C 2.48686 0.07899 -0.07607 +O 2.78095 0.20999 -1.48921 +C 3.21216 1.11051 0.83876 +C 4.14175 0.02418 1.42013 +C 3.31364 -1.02092 0.66376 +O 3.34404 -2.23545 0.61006 +H 0.72610 -0.11435 1.18519 +H 0.57132 -0.87895 -0.40279 +H 0.48618 0.88410 -0.25625 +H 3.45458 -0.46794 -1.68300 +H 2.57088 1.58732 1.58898 +H 3.74155 1.90203 0.29725 +H 5.17744 0.07518 1.07347 +H 4.11290 -0.08183 2.50613 + +15 +-1527.58 +C 0.99629 -0.00786 0.00376 +C 2.51905 -0.00612 -0.09204 +O 2.91783 -1.16112 -0.88260 +C 3.30444 -0.62098 -2.09113 +C 3.40234 0.70244 -2.13680 +C 3.07035 1.24677 -0.80213 +O 4.27400 1.70730 -0.20076 +H 0.63900 0.83386 0.60414 +H 0.64695 -0.93888 0.46254 +H 0.53312 0.04635 -0.98728 +H 2.95161 -0.12272 0.90868 +H 3.51864 -1.34069 -2.86398 +H 3.71677 1.28803 -2.98610 +H 2.35346 2.07154 -0.83214 +H 4.91463 0.97515 -0.25144 + +17 +-1650.84 +C 0.99754 0.04969 0.13670 +C 2.49021 -0.11049 -0.05345 +O 3.22912 0.93883 0.63192 +C 4.16579 -0.04449 1.15638 +C 5.49756 0.05962 0.43472 +C 3.19931 -1.19356 0.78495 +O 3.72560 -2.34973 0.09329 +H 0.46101 -0.78140 -0.33172 +H 0.64666 0.97789 -0.32589 +H 0.72416 0.07683 1.19725 +H 2.75852 -0.12309 -1.11753 +H 4.28647 0.07376 2.23880 +H 5.37420 0.04519 -0.65316 +H 6.15588 -0.77131 0.71287 +H 6.00571 0.99357 0.70040 +H 2.61132 -1.52538 1.64930 +H 4.18153 -2.00255 -0.69365 + +15 +-1524.51 +C 0.98124 0.06154 0.23632 +C 2.41862 -0.10265 -0.19794 +O 3.27253 0.92082 0.37844 +C 4.13483 -0.02241 1.06818 +C 5.54765 0.02320 0.53400 +C 3.24593 -1.14618 0.54512 +O 3.21557 -2.35129 0.66260 +H 0.38031 -0.79391 -0.08929 +H 0.54544 0.96352 -0.20595 +H 0.89225 0.14255 1.32503 +H 2.54591 -0.15181 -1.28436 +H 4.06888 0.10570 2.15354 +H 5.57067 -0.06083 -0.55808 +H 6.14393 -0.79632 0.94800 +H 6.03426 0.96452 0.80945 + +15 +-1537.92 +C 1.04762 0.01592 0.10498 +C 2.55126 -0.00047 -0.04368 +O 3.13376 1.04874 0.75825 +C 4.43883 0.59685 1.14022 +C 4.28852 -0.86557 1.49231 +C 3.19785 -1.23372 0.54274 +O 2.86892 -2.38760 0.29622 +H 0.58398 -0.78599 -0.47742 +H 0.64021 0.97561 -0.22871 +H 0.75301 -0.10924 1.15246 +H 2.87229 0.12828 -1.08224 +H 5.11927 0.74241 0.29226 +H 4.80229 1.19169 1.98308 +H 5.20459 -1.43228 1.31977 +H 3.92361 -0.99858 2.51389 + +13 +-1452.95 +C 0.92372 0.04875 -0.00109 +C 2.26032 0.01376 -0.00140 +O 2.98163 1.21074 -0.00301 +C 4.36159 1.16279 -0.00309 +C 5.06547 0.02384 -0.00188 +C 4.35383 -1.22931 -0.00029 +C 3.01277 -1.22903 -0.00027 +H 0.40148 0.99967 -0.00196 +H 0.32351 -0.85369 0.00000 +H 4.78938 2.15429 -0.00474 +H 6.14873 0.02223 -0.00202 +H 4.92095 -2.15341 0.00047 +H 2.46723 -2.16713 0.00065 + +13 +-1455.06 +C 0.91191 0.01380 -0.00082 +C 2.24399 -0.00498 0.00117 +O 3.03392 1.13675 0.00546 +C 4.35856 0.72108 0.00822 +C 5.39810 1.55423 0.01428 +C 4.37695 -0.71512 0.00428 +C 3.11192 -1.14952 0.00015 +H 0.37712 0.95728 0.00058 +H 0.33043 -0.90077 -0.00352 +H 6.41877 1.18984 0.01686 +H 5.24049 2.62724 0.01718 +H 5.26438 -1.32656 0.00494 +H 2.78744 -2.17729 -0.00316 + +15 +-1587.05 +C 0.94093 0.05647 0.05748 +C 2.27116 0.00590 0.13753 +O 2.97717 1.13604 0.52151 +C 4.23647 1.25296 -0.15294 +C 5.13506 0.04301 0.10479 +C 4.36362 -1.22559 -0.09131 +C 3.02446 -1.21190 -0.09768 +H 0.41712 0.98434 0.26653 +H 0.34419 -0.80456 -0.21666 +H 4.72693 2.16144 0.21399 +H 4.05616 1.39721 -1.22754 +H 5.51627 0.06388 1.13148 +H 5.99257 0.07578 -0.57515 +H 4.90983 -2.15311 -0.22672 +H 2.47306 -2.13413 -0.25323 + +19 +-1904.97 +C 0.71640 1.01344 0.22846 +C 2.18825 0.93755 0.47410 +C 3.11805 1.32006 -0.41626 +C 4.60601 1.23932 -0.17527 +C 5.25629 0.31612 -1.20779 +C 5.22580 2.61358 -0.24419 +C 5.88733 3.19629 0.76618 +H 0.27446 0.01491 0.30446 +H 0.48162 1.41549 -0.76241 +H 0.24561 1.65644 0.97837 +H 2.49404 0.54597 1.44155 +H 2.80131 1.71207 -1.38151 +H 4.79212 0.80606 0.81673 +H 5.11532 0.68481 -2.23099 +H 4.82862 -0.69204 -1.15432 +H 6.33448 0.22857 -1.02989 +H 5.12417 3.15721 -1.18164 +H 6.01818 2.70107 1.72291 +H 6.31037 4.18923 0.65222 + +19 +-1869.61 +C 0.98140 0.01563 -0.00552 +C 2.50248 0.00842 0.02818 +O 2.95812 0.13961 -1.31929 +C 3.07988 1.13784 0.88081 +C 4.49275 0.66135 1.18927 +C 4.35162 -0.84203 1.39271 +C 3.08126 -1.26925 0.64784 +H 0.55212 -0.07748 0.99704 +H 0.60379 -0.80810 -0.62125 +H 0.60820 0.94184 -0.45622 +H 3.92437 0.03779 -1.33308 +H 2.51904 1.25322 1.81609 +H 3.09655 2.09925 0.35766 +H 5.15813 0.86518 0.34229 +H 4.91426 1.15896 2.06775 +H 5.23479 -1.37767 1.03029 +H 4.24650 -1.07100 2.45963 +H 3.31529 -2.02401 -0.11110 +H 2.38581 -1.71911 1.36631 + +15 +-1584.73 +C 0.91900 -0.00397 0.08145 +C 2.44018 -0.00213 0.08032 +O 2.92066 -0.00228 1.41166 +C 3.03133 1.16371 -0.66196 +C 3.80751 0.72134 -1.66443 +C 3.80854 -0.72123 -1.66444 +C 3.03394 -1.16572 -0.66334 +H 0.50381 -0.00235 -0.93244 +H 0.52941 0.87231 0.61269 +H 0.53171 -0.88361 0.60883 +H 3.89119 -0.00079 1.35097 +H 2.84769 2.19849 -0.41396 +H 4.35839 1.33070 -2.36532 +H 4.36023 -1.32900 -2.36542 +H 2.85232 -2.20051 -0.41600 + +17 +-1728.29 +C 0.97084 -0.00087 0.09183 +C 2.49139 -0.00427 -0.03595 +O 3.04202 -0.00737 1.28198 +C 2.99172 -1.23688 -0.82071 +C 3.46612 -0.66881 -2.11986 +C 3.46896 0.66522 -2.11716 +C 2.99762 1.23033 -0.81672 +H 0.47949 0.00238 -0.88735 +H 0.62873 0.87693 0.65289 +H 0.62520 -0.87948 0.64899 +H 4.01129 -0.00889 1.19754 +H 2.19466 -1.96808 -0.99497 +H 3.81796 -1.74749 -0.31177 +H 3.77746 -1.28110 -2.95516 +H 3.78349 1.27940 -2.95009 +H 3.82595 1.73582 -0.30439 +H 2.20273 1.96571 -0.98762 + +17 +-1729.11 +C 0.96017 0.01078 -0.04991 +C 2.48222 -0.01387 -0.00787 +O 2.98432 0.12614 -1.32739 +C 3.04595 -1.28668 0.64485 +C 3.40088 -0.89807 2.08131 +C 3.55004 0.58568 1.99906 +C 3.04547 1.06909 0.85884 +H 0.51936 -0.09407 0.94659 +H 0.57963 -0.79877 -0.68237 +H 0.59675 0.94629 -0.49026 +H 3.94388 0.26855 -1.25732 +H 3.94822 -1.62811 0.11983 +H 2.33872 -2.12323 0.62313 +H 4.32676 -1.38312 2.40266 +H 2.60006 -1.16054 2.77975 +H 3.97659 1.18942 2.78890 +H 3.00599 2.11846 0.59752 + +15 +-1585.2 +C 0.96317 0.04993 0.04300 +C 2.48798 0.02652 0.07042 +O 2.94748 1.24913 -0.54620 +C 3.81191 1.15093 -1.60190 +C 4.26927 0.00964 -2.12694 +C 3.85593 -1.24911 -1.57774 +C 3.01335 -1.25224 -0.53888 +H 0.58658 0.96491 0.51394 +H 0.53627 -0.81093 0.56829 +H 0.58773 0.05036 -0.98716 +H 2.82008 0.06439 1.11460 +H 4.08520 2.13076 -1.97053 +H 4.95439 0.01477 -2.96746 +H 4.23692 -2.16706 -2.01153 +H 2.69560 -2.19228 -0.09934 + +15 +-1589.17 +C 0.95284 0.08746 -0.15717 +C 2.43818 -0.04919 0.13888 +O 2.64986 -1.24004 0.93607 +C 3.25545 -0.80995 2.10686 +C 3.58606 -1.65125 3.08585 +C 3.45105 0.60365 2.09933 +C 2.97493 1.07966 0.95188 +H 0.59796 -0.78296 -0.71931 +H 0.74225 0.98941 -0.74032 +H 0.36401 0.12299 0.76655 +H 3.00618 -0.15690 -0.79221 +H 3.38624 -2.71203 2.98442 +H 4.05481 -1.30800 4.00057 +H 3.90580 1.17540 2.89212 +H 2.98133 2.11411 0.64526 + +17 +-1723.12 +C 1.01346 -0.01359 -0.04179 +C 2.52822 -0.01611 0.09167 +O 2.93603 -1.19819 0.81078 +C 3.30827 -0.80730 2.14850 +C 4.56382 -1.55758 2.55296 +C 3.48993 0.66776 2.07748 +C 3.03698 1.11946 0.90760 +H 0.68589 -0.87705 -0.63085 +H 0.65356 0.89823 -0.52819 +H 0.52643 -0.10405 0.93635 +H 3.00316 -0.03658 -0.89440 +H 2.48226 -1.05975 2.82284 +H 5.39460 -1.34476 1.87081 +H 4.39085 -2.63842 2.50910 +H 4.87205 -1.29538 3.57014 +H 3.89530 1.27603 2.87184 +H 3.02382 2.15149 0.59318 + +17 +-1724.44 +C 0.96437 0.01824 -0.08852 +C 2.47622 -0.01604 0.06822 +O 2.84461 -1.20906 0.78902 +C 3.37763 -0.82762 2.07040 +C 3.50891 0.65094 2.02383 +C 4.12207 1.41920 3.13450 +C 2.99664 1.11283 0.88362 +H 0.62362 -0.85339 -0.65765 +H 0.63521 0.92445 -0.60621 +H 0.46225 -0.03069 0.88482 +H 2.96321 -0.04739 -0.91196 +H 4.34098 -1.32651 2.20734 +H 2.68121 -1.15084 2.84990 +H 4.14463 2.49186 2.91601 +H 5.15130 1.08859 3.30557 +H 3.55271 1.27469 4.05799 +H 2.95182 2.14916 0.58321 + +17 +-1722.13 +C 1.08086 0.19626 0.00231 +C 2.57378 -0.06926 0.17047 +O 3.33466 1.09022 -0.20306 +C 3.54507 1.20794 -1.61125 +C 4.36719 0.03250 -2.13991 +C 3.84455 -1.27275 -1.62290 +C 3.00964 -1.30645 -0.57266 +H 0.79863 1.12454 0.51070 +H 0.48383 -0.62356 0.41574 +H 0.80459 0.31599 -1.05104 +H 2.77399 -0.22532 1.23667 +H 4.08407 2.14401 -1.79167 +H 2.58175 1.28787 -2.12815 +H 5.41048 0.13162 -1.81939 +H 4.35179 0.03917 -3.23484 +H 4.16305 -2.18945 -2.10804 +H 2.63785 -2.26045 -0.20982 + +17 +-1662.11 +C 0.96533 0.03383 0.07915 +C 2.47817 -0.00459 -0.11985 +O 2.93664 -1.27294 -0.58397 +C 2.64091 -1.50955 -1.95426 +C 3.18405 -0.38547 -2.81444 +C 2.66187 0.94008 -2.29509 +O 2.95436 1.08168 -0.91077 +H 0.65980 0.99236 0.51006 +H 0.64413 -0.77875 0.73814 +H 0.42026 -0.08192 -0.86106 +H 2.93097 0.12900 0.86865 +H 3.10963 -2.45744 -2.23784 +H 1.56045 -1.63315 -2.08763 +H 4.27801 -0.38373 -2.73536 +H 2.91701 -0.52936 -3.86549 +H 3.14723 1.76659 -2.82511 +H 1.58414 1.04142 -2.46174 + +17 +-1747.8 +C 0.85191 0.72094 -1.09501 +C 2.34546 0.64796 -1.08395 +C 3.11030 1.15922 -0.10376 +C 4.62102 1.13799 0.00000 +C 5.34177 0.32079 -1.07527 +C 5.10304 2.49917 0.00000 +C 5.50032 3.62106 0.00000 +H 0.51234 1.26401 -1.98245 +H 0.45414 1.22866 -0.21105 +H 0.43016 -0.28892 -1.12703 +H 2.79708 0.15366 -1.94016 +H 2.61195 1.64846 0.73283 +H 4.86107 0.67667 0.96700 +H 5.18170 0.73308 -2.07863 +H 5.00263 -0.72097 -1.07358 +H 6.42372 0.31492 -0.89706 +H 5.85286 4.62660 -0.00251 + +15 +-1523.06 +C 0.95223 -0.07573 0.08550 +C 2.42099 0.05320 -0.28255 +O 2.86657 -1.16713 -0.91883 +C 3.38643 -0.66986 -2.09062 +C 3.23637 0.63518 -2.22308 +C 3.66757 1.51716 -3.33320 +O 2.59654 1.20952 -1.13549 +H 0.60001 0.82390 0.59996 +H 0.78259 -0.94919 0.72235 +H 0.33856 -0.19926 -0.81380 +H 3.02423 0.20246 0.62209 +H 3.83179 -1.38576 -2.75553 +H 4.07611 2.45460 -2.94264 +H 2.81851 1.75531 -3.98109 +H 4.44423 1.04262 -3.94141 + +15 +-1525.9 +C 0.96133 -0.05580 0.22748 +C 2.41249 0.01654 -0.22188 +O 2.51955 1.09639 -1.15070 +C 3.85343 1.22825 -1.62997 +C 4.38108 -0.09600 -2.06024 +C 3.80735 -1.22399 -1.63883 +O 2.75037 -1.26710 -0.77201 +H 0.65102 0.87711 0.70816 +H 0.80147 -0.89100 0.91640 +H 0.30341 -0.21217 -0.63539 +H 3.05093 0.21242 0.65048 +H 4.48891 1.66924 -0.85430 +H 3.82861 1.91605 -2.48062 +H 5.22338 -0.12552 -2.74242 +H 4.10964 -2.21661 -1.94493 + +15 +-1524.13 +C 1.13054 -0.02226 0.11387 +C 2.64329 -0.03797 0.00949 +O 3.17480 1.11626 0.66507 +C 4.42833 0.68165 1.18342 +C 4.25475 -0.78783 1.30815 +C 4.99679 -1.61974 2.04454 +O 3.15539 -1.23563 0.60465 +H 0.69452 -0.89200 -0.38804 +H 0.71666 0.89308 -0.32135 +H 0.81581 -0.05810 1.16323 +H 2.94816 -0.01381 -1.04404 +H 5.21504 0.93446 0.46560 +H 4.61617 1.17915 2.13845 +H 4.76069 -2.67839 2.08361 +H 5.84453 -1.26668 2.61970 + +17 +-1665.52 +C 0.97685 0.00745 -0.02680 +C 2.49374 0.03352 0.01097 +O 2.96727 0.18685 -1.33171 +C 3.06889 1.14120 0.86898 +C 4.46685 0.62991 1.16482 +O 4.43445 -0.80326 1.06406 +C 3.11147 -1.20201 0.65489 +H 0.54597 -0.10068 0.97330 +H 0.61999 -0.82208 -0.64793 +H 0.58453 0.92706 -0.47466 +H 3.90399 -0.08384 -1.34687 +H 2.51150 1.23640 1.80864 +H 3.09568 2.11936 0.37957 +H 5.18979 0.99767 0.42932 +H 4.81213 0.91916 2.16154 +H 3.20325 -2.04593 -0.03478 +H 2.56982 -1.51997 1.55226 + +15 +-1527.51 +C 0.95904 -0.01742 0.12480 +C 2.47501 0.00430 -0.02502 +O 2.78510 0.04730 -1.43832 +C 3.17497 1.09862 0.84056 +C 4.12565 -0.01220 1.32096 +O 5.20919 -0.01411 1.86300 +C 3.20141 -1.11728 0.78017 +H 0.65600 -0.04909 1.17631 +H 0.53234 -0.89503 -0.37319 +H 0.51103 0.87558 -0.32577 +H 3.75517 0.05957 -1.51191 +H 2.57481 1.52830 1.64772 +H 3.66880 1.89530 0.28087 +H 3.71393 -1.87070 0.17773 +H 2.61231 -1.60474 1.56196 + +17 +-1651.44 +C 0.94296 -0.00263 0.16672 +C 2.44654 0.00754 -0.07218 +O 2.67881 0.05730 -1.49758 +C 3.20800 1.06992 0.75789 +C 4.16338 -0.02506 1.26286 +O 5.50355 -0.01002 0.73252 +C 3.21518 -1.09572 0.69332 +H 0.70174 -0.03310 1.23390 +H 0.48099 -0.87559 -0.30560 +H 0.47723 0.89529 -0.25595 +H 3.60460 -0.20148 -1.63541 +H 2.62351 1.54283 1.55577 +H 3.68112 1.86178 0.16888 +H 4.21898 -0.06224 2.35688 +H 5.42975 0.27551 -0.19307 +H 3.69774 -1.84817 0.06172 +H 2.63461 -1.61858 1.46156 + +17 +-1663.43 +C 1.07136 0.00370 -0.02911 +C 2.58669 0.01816 -0.02238 +O 3.06663 1.06692 0.82424 +C 4.37362 0.63294 1.21036 +O 4.53481 -0.76237 0.93495 +C 3.22177 -1.21535 0.58864 +C 3.31407 -2.39993 -0.35192 +H 0.68089 -0.80291 -0.65579 +H 0.68482 0.95721 -0.40608 +H 0.67411 -0.11357 0.98480 +H 2.96972 0.20972 -1.03250 +H 5.12496 1.19442 0.64593 +H 4.51487 0.81661 2.27906 +H 2.71893 -1.50627 1.51918 +H 3.90125 -2.14908 -1.24321 +H 2.32423 -2.74197 -0.66720 +H 3.83201 -3.23243 0.13623 + +13 +-1381.73 +C 1.05830 0.03045 0.13909 +C 2.35909 0.01445 -0.15771 +O 3.02026 1.16835 -0.51003 +C 4.33416 0.70721 -0.83123 +O 4.51497 -0.68436 -0.56209 +C 3.25965 -1.09707 -0.17828 +C 3.01689 -2.37587 0.11896 +H 0.51443 -0.86483 0.41423 +H 0.50340 0.96223 0.10868 +H 4.52196 0.88894 -1.89570 +H 5.06354 1.27885 -0.24713 +H 2.03882 -2.72547 0.42634 +H 3.81344 -3.11019 0.05848 + +15 +-1546.78 +C 1.00311 0.13883 0.13635 +C 2.47775 -0.13493 -0.07772 +O 3.30179 0.88807 0.55104 +C 3.98508 -0.02778 1.28616 +O 4.92158 0.15092 2.02989 +C 3.12433 -1.21311 0.81043 +C 3.86340 -2.32878 0.10362 +H 0.40034 -0.69143 -0.24583 +H 0.69800 1.04682 -0.39380 +H 0.76530 0.27026 1.19725 +H 2.72698 -0.21664 -1.14333 +H 2.47670 -1.59093 1.61067 +H 4.53284 -1.94521 -0.67324 +H 3.15548 -3.01697 -0.36910 +H 4.46525 -2.90314 0.81501 + +15 +-1522.21 +C 1.02054 0.09408 0.05236 +C 2.53259 -0.01875 -0.04373 +O 3.12238 1.07197 0.66705 +C 4.34966 0.54675 1.16910 +O 4.26382 -0.86808 1.34745 +C 3.14634 -1.21282 0.60999 +C 2.70849 -2.47529 0.59246 +H 0.52069 -0.69350 -0.51928 +H 0.68719 1.06441 -0.33117 +H 0.68432 0.03757 1.09384 +H 2.85556 0.04788 -1.08940 +H 5.15549 0.77210 0.46077 +H 4.57952 1.02205 2.12741 +H 1.82138 -2.76747 0.04236 +H 3.24034 -3.24827 1.13810 + +15 +-1614.03 +C 0.94240 -0.03689 0.00912 +C 2.43519 -0.00238 0.01696 +C 3.13902 1.13799 0.00000 +C 4.54502 1.13799 0.00000 +C 5.73518 1.13799 0.00000 +C 7.14118 1.13799 0.00000 +C 7.84433 2.27530 0.00003 +H 0.59361 -1.07218 -0.04135 +H 0.54166 0.49366 -0.86009 +H 0.53800 0.40902 0.92468 +H 2.94918 -0.96023 0.03380 +H 2.63155 2.09835 -0.01656 +H 7.65478 0.18121 -0.00003 +H 7.35974 3.24702 0.00007 +H 8.92906 2.25483 0.00003 + +11 +-1279.1 +C 1.07524 -0.01932 -0.06477 +C 2.39120 0.03193 0.14277 +O 3.15046 -1.09735 0.40904 +C 4.42682 -0.62258 0.56358 +O 5.41013 -1.29895 0.81443 +C 4.46084 0.83035 0.38571 +C 3.21010 1.19007 0.13188 +H 0.54977 -0.96828 -0.03066 +H 0.49163 0.87134 -0.26998 +H 5.34934 1.42884 0.45869 +H 2.86541 2.19600 -0.05263 + +13 +-1386.56 +C 0.94165 0.04937 -0.03200 +C 2.26931 0.01337 0.10289 +O 2.95525 1.15007 0.48328 +C 4.29678 1.16950 -0.01856 +O 5.09425 0.00542 0.24465 +C 4.37770 -1.14640 0.05998 +C 3.04790 -1.18888 -0.05065 +H 0.39976 0.97581 0.12904 +H 0.36382 -0.82867 -0.29798 +H 4.80502 2.02057 0.44624 +H 4.27998 1.35791 -1.10090 +H 5.01947 -2.01625 0.03468 +H 2.53966 -2.13465 -0.20521 + +15 +-1526.93 +C 0.95974 -0.01396 -0.09060 +C 2.47953 0.00839 -0.00844 +O 3.00943 0.17655 -1.31729 +C 3.06011 -1.24282 0.68100 +O 3.69208 -0.83351 1.91934 +C 3.62878 0.54145 1.89515 +C 2.99176 1.08745 0.86907 +H 0.49689 -0.12025 0.89689 +H 0.61951 -0.84236 -0.72205 +H 0.57931 0.90575 -0.55007 +H 3.96748 0.32652 -1.22402 +H 3.82183 -1.73521 0.06521 +H 2.28827 -1.98302 0.92851 +H 4.10003 1.03022 2.73288 +H 2.84753 2.14390 0.70524 + +13 +-1419.65 +C 0.95408 0.04869 -0.08744 +C 2.45833 -0.02747 0.11374 +O 2.77780 -1.20550 0.85940 +C 3.41458 -0.85313 2.00954 +O 3.81421 -1.61626 2.86886 +C 3.55053 0.60176 2.05535 +C 2.98841 1.07457 0.94670 +H 0.60462 -0.81874 -0.65814 +H 0.66804 0.95802 -0.62561 +H 0.42046 0.02677 0.87000 +H 2.97411 -0.07312 -0.85120 +H 4.02639 1.13123 2.86085 +H 2.93059 2.11969 0.67997 + +15 +-1523.23 +C 1.07175 0.18204 -0.07239 +C 2.55326 -0.07155 0.18305 +O 3.33502 1.07409 -0.16041 +C 3.62732 1.13180 -1.55353 +O 4.36249 0.00967 -2.05465 +C 3.91880 -1.18016 -1.54620 +C 3.05692 -1.28445 -0.53250 +H 0.75345 1.10563 0.42259 +H 0.45917 -0.64400 0.30302 +H 0.85652 0.30502 -1.13896 +H 2.69482 -0.22150 1.25964 +H 4.24140 2.02183 -1.72246 +H 2.70886 1.26109 -2.13902 +H 4.36555 -2.02180 -2.05872 +H 2.74025 -2.26171 -0.18164 + +19 +-1846.73 +C 1.57617 0.04305 1.38400 +C 2.15649 0.32887 0.00830 +C 3.26455 1.33662 0.07895 +C 3.44641 2.34652 -1.02767 +C 2.94940 2.79316 0.32503 +C 3.81707 3.59621 1.23513 +O 3.49016 4.96923 1.09102 +H 0.80337 -0.72914 1.31971 +H 1.12180 0.94311 1.81277 +H 2.35162 -0.30136 2.07649 +H 1.35505 0.67356 -0.65493 +H 2.54978 -0.59963 -0.41998 +H 4.15918 0.92142 0.53237 +H 2.74046 2.34937 -1.85108 +H 4.46089 2.59281 -1.32187 +H 1.90533 3.07045 0.42291 +H 4.88271 3.46687 1.01697 +H 3.64321 3.30891 2.27650 +H 3.57608 5.17934 0.14787 + +15 +-1571.73 +C 0.68761 0.84051 0.27871 +C 1.78058 0.79200 -0.49330 +C 3.09402 1.34726 -0.15469 +C 3.83245 2.13877 -1.20164 +C 3.24540 2.84547 -0.00676 +C 4.11840 3.38901 1.06024 +O 5.23182 2.93176 1.29208 +H -0.24428 0.39027 -0.04794 +H 0.70197 1.32225 1.25120 +H 1.70531 0.27905 -1.45110 +H 3.69780 0.71054 0.48759 +H 3.36617 2.30509 -2.16622 +H 4.91028 2.01948 -1.25246 +H 2.36612 3.45467 -0.19463 +H 3.70538 4.22840 1.64462 + +19 +-1846.64 +C 2.88612 -1.01994 -0.35707 +C 2.37228 0.27826 0.24755 +C 3.41359 1.35568 0.19206 +C 3.48364 2.28769 -0.99352 +C 3.06645 2.82006 0.35227 +C 1.66392 3.28946 0.57013 +O 4.04001 3.61339 1.04725 +H 2.11700 -1.79622 -0.30321 +H 3.77197 -1.37805 0.17681 +H 3.16090 -0.87991 -1.40718 +H 2.09589 0.10440 1.29424 +H 1.46013 0.57324 -0.28325 +H 4.34565 1.02524 0.63781 +H 2.72957 2.19978 -1.76786 +H 4.46189 2.55564 -1.37458 +H 0.94730 2.79760 -0.09434 +H 1.59453 4.36668 0.38653 +H 1.35873 3.10046 1.60420 +H 4.95015 3.32514 0.86477 + +17 +-1717.71 +C 1.70472 -0.15689 1.31004 +C 2.32805 0.16777 -0.03811 +C 3.34592 1.26291 0.07756 +C 3.54378 2.23252 -1.05643 +C 2.90301 2.70224 0.22827 +C 3.64424 3.61738 1.12769 +O 3.21114 4.73326 1.38217 +H 1.00266 -0.99021 1.21456 +H 1.15868 0.70560 1.70542 +H 2.47025 -0.43258 2.04176 +H 1.53543 0.44110 -0.74515 +H 2.81752 -0.72863 -0.43742 +H 4.23043 0.93247 0.61201 +H 2.90850 2.15437 -1.93200 +H 4.55413 2.55633 -1.28064 +H 1.83563 2.89963 0.19568 +H 4.59505 3.24937 1.54912 + +19 +-1834.45 +C 1.71442 -0.22576 1.23232 +C 2.16529 0.16154 -0.16681 +C 3.27846 1.16263 -0.12531 +C 3.38246 2.23295 -1.17830 +C 2.99805 2.60075 0.22783 +O 4.02644 3.23109 1.01490 +C 3.75918 4.60066 1.27682 +H 0.93961 -0.99737 1.18444 +H 1.30133 0.63846 1.76446 +H 2.55088 -0.61338 1.82421 +H 1.30743 0.55084 -0.72632 +H 2.51397 -0.73212 -0.69550 +H 4.20238 0.72878 0.24359 +H 2.61619 2.29266 -1.94182 +H 4.37266 2.50982 -1.52261 +H 1.96277 2.86992 0.41736 +H 4.61368 5.02476 1.81137 +H 2.86862 4.69561 1.90544 +H 3.62005 5.14953 0.34077 + +13 +-1447.42 +C 0.94451 -0.04244 0.01500 +C 2.43690 -0.00333 0.03026 +C 3.13902 1.13799 0.00000 +C 4.54502 1.13799 0.00000 +C 5.73518 1.13799 0.00000 +C 7.26697 1.13763 0.00001 +C 8.46771 1.13732 0.00001 +H 0.60023 -1.07803 -0.07191 +H 0.54468 0.51331 -0.83892 +H 0.53564 0.37087 0.94186 +H 2.95293 -0.96081 0.06168 +H 2.62978 2.09708 -0.03104 +H 9.53207 1.13688 0.00002 + +19 +-1836.81 +C 3.08689 -0.90028 0.56716 +C 2.30908 0.40078 0.44398 +C 3.19284 1.56379 0.07151 +C 3.37266 1.90200 -1.38771 +C 2.58816 2.82226 -0.49811 +O 4.39368 1.71229 0.86220 +C 4.19144 2.32798 2.12797 +H 2.40621 -1.73297 0.76808 +H 3.80998 -0.85192 1.39006 +H 3.63958 -1.12037 -0.35273 +H 1.80492 0.61351 1.39172 +H 1.52101 0.26870 -0.30563 +H 2.83115 1.32527 -2.12741 +H 4.35496 2.22549 -1.71369 +H 3.03670 3.77524 -0.24652 +H 1.51316 2.86224 -0.63077 +H 3.37844 1.84612 2.67772 +H 3.98102 3.39229 2.00008 +H 5.11211 2.22253 2.70891 + +19 +-1848.73 +C 2.30818 -0.45706 -1.49678 +C 2.45979 0.03265 -0.06581 +C 3.25825 1.32824 -0.02456 +C 2.55440 2.61423 -0.53049 +C 3.25687 3.37090 0.61303 +C 3.34373 2.02310 1.36693 +O 4.54198 1.78632 2.12677 +H 1.75189 -1.39907 -1.51965 +H 3.28601 -0.62526 -1.95947 +H 1.76884 0.27277 -2.10880 +H 2.97391 -0.73530 0.52368 +H 1.46744 0.17130 0.37897 +H 4.25248 1.19322 -0.47587 +H 1.46197 2.60073 -0.43827 +H 2.82086 2.93405 -1.54122 +H 4.22883 3.79463 0.33568 +H 2.65688 4.14595 1.09709 +H 2.46242 1.84386 1.99616 +H 5.27826 1.97189 1.51967 + +15 +-1575.81 +C 0.82037 0.07963 -0.14977 +C 1.92403 0.33836 0.56203 +C 2.91905 1.31919 0.06622 +C 2.51455 2.81904 0.19194 +C 3.85321 3.15555 0.88931 +C 4.03434 1.64024 1.10202 +O 4.76337 0.97892 1.81040 +H 0.09423 -0.64706 0.20390 +H 0.61136 0.57324 -1.09409 +H 2.11182 -0.18221 1.49893 +H 3.33983 1.04979 -0.91021 +H 1.64047 3.01235 0.82620 +H 2.35999 3.33018 -0.76370 +H 4.61628 3.58906 0.23684 +H 3.76604 3.73710 1.80921 + +19 +-1846.58 +C 2.49644 -1.30031 -0.74055 +C 1.97875 -0.02170 -0.09871 +C 3.09313 0.92388 0.31106 +C 3.91057 0.46622 1.49485 +C 3.79140 1.72230 -0.76956 +C 2.82464 2.40816 0.14954 +O 3.41318 3.28213 1.12185 +H 1.65870 -1.92464 -1.06736 +H 3.09611 -1.88731 -0.03838 +H 3.11920 -1.08087 -1.61377 +H 1.37409 -0.27205 0.78083 +H 1.30354 0.47027 -0.80977 +H 4.71066 1.17055 1.74666 +H 4.38677 -0.49720 1.28974 +H 3.27109 0.35411 2.37635 +H 3.48994 1.57600 -1.80045 +H 4.84855 1.93288 -0.65237 +H 1.86734 2.70859 -0.26610 +H 3.60736 4.15327 0.73504 + +19 +-1841.79 +C 3.01167 -1.03314 -0.70815 +C 2.38650 0.14051 0.02917 +C 3.32113 1.31097 0.09401 +C 3.44916 2.33235 -1.01691 +C 2.66285 2.25851 -2.28131 +C 2.76227 2.70017 0.27283 +O 3.49376 3.56446 1.15237 +H 2.32314 -1.88336 -0.72379 +H 3.93887 -1.35243 -0.22159 +H 3.25108 -0.76717 -1.74213 +H 2.14393 -0.16971 1.05279 +H 1.43728 0.40686 -0.44884 +H 4.22043 1.06015 0.64731 +H 4.43905 2.73420 -1.20356 +H 1.61744 1.98213 -2.11525 +H 3.10907 1.52605 -2.96085 +H 2.67235 3.23220 -2.78200 +H 1.68297 2.81953 0.25868 +H 4.45309 3.41655 1.10318 + +17 +-1724.64 +C 2.43059 -0.50893 -1.54224 +C 2.42279 0.04037 -0.12482 +C 3.30088 1.27977 -0.02670 +C 2.74758 2.58934 -0.66630 +C 3.05945 3.38658 0.62188 +C 3.23768 2.02903 1.32586 +O 3.29610 1.68673 2.48738 +H 1.81671 -1.41218 -1.60292 +H 3.44710 -0.76302 -1.85770 +H 2.03243 0.22301 -2.25120 +H 2.79573 -0.73103 0.55989 +H 1.39237 0.26704 0.17515 +H 4.34254 1.07344 -0.30734 +H 1.67779 2.56125 -0.90591 +H 3.28904 2.92768 -1.55521 +H 3.98082 3.97424 0.58771 +H 2.23667 3.99286 1.00509 + +15 +-1602.58 +C 2.43493 -0.50179 -1.40893 +C 2.49590 0.06048 0.00214 +C 2.89739 1.48815 0.00290 +C 2.19072 2.67277 0.01336 +C 3.15444 3.70965 0.00648 +C 4.38225 3.09251 -0.00746 +O 4.23650 1.74291 -0.00926 +H 2.13643 -1.55444 -1.38509 +H 3.40941 -0.43552 -1.90386 +H 1.70956 0.04380 -2.02130 +H 3.20536 -0.52434 0.59964 +H 1.51462 -0.04619 0.47947 +H 1.11494 2.77283 0.02409 +H 2.97686 4.77575 0.01095 +H 5.40294 3.45120 -0.01642 + +13 +-1460.22 +C 2.79619 -1.08128 0.40228 +C 2.19866 0.09290 0.17129 +C 2.94315 1.30283 0.10515 +C 2.47808 2.59302 -0.12439 +C 3.58786 3.47042 -0.10035 +C 4.68160 2.68076 0.14234 +O 4.31060 1.38415 0.26710 +H 2.21604 -1.99688 0.45022 +H 3.86967 -1.16318 0.54877 +H 1.12313 0.13597 0.02969 +H 1.44426 2.86309 -0.29072 +H 3.58891 4.54172 -0.24201 +H 5.73919 2.87573 0.25013 + +11 +-1302.02 +C 0.98208 -0.08065 -0.00295 +C 2.17942 0.00610 0.00025 +C 3.59024 0.10880 0.00395 +C 4.42957 1.19688 0.00317 +C 5.74609 0.67050 0.00829 +C 5.61232 -0.69978 0.01157 +O 4.29812 -1.04985 0.00881 +H -0.07943 -0.16415 -0.00557 +H 4.13186 2.23563 -0.00045 +H 6.67687 1.22001 0.00943 +H 6.31358 -1.52268 0.01576 + +19 +-1863.08 +C 2.09641 -0.29142 -1.51732 +C 2.48175 0.14726 -0.11462 +C 3.23260 1.47490 -0.08916 +C 2.43458 2.66559 -0.59641 +C 3.10068 3.80765 0.12899 +C 3.38859 3.19465 1.48145 +O 3.59493 1.79098 1.26855 +H 1.61010 -1.27157 -1.48537 +H 2.97944 -0.37207 -2.15906 +H 1.39784 0.41347 -1.97822 +H 3.10702 -0.62582 0.34918 +H 1.58410 0.21339 0.51265 +H 4.16939 1.38340 -0.65336 +H 1.38481 2.59539 -0.28683 +H 2.46662 2.76911 -1.68450 +H 4.04038 4.06877 -0.37264 +H 2.48451 4.70928 0.19039 +H 4.27079 3.62886 1.95993 +H 2.53406 3.30642 2.15708 + +19 +-1908.13 +C 0.83304 0.85989 1.05087 +C 2.32321 0.80053 0.96498 +C 3.04339 1.39759 0.00051 +C 4.54036 1.33541 -0.09601 +C 5.14711 2.70550 0.00264 +C 5.86927 3.28302 -0.97093 +C 6.47659 4.64386 -0.86453 +H 0.41685 -0.15091 1.00089 +H 0.39413 1.45048 0.24060 +H 0.53273 1.30927 2.00226 +H 2.82755 0.23303 1.74369 +H 2.53567 1.96072 -0.78001 +H 4.80764 0.85550 -1.04501 +H 4.96003 0.71097 0.70171 +H 4.98210 3.23625 0.93852 +H 6.03876 2.75317 -1.90583 +H 6.27064 5.11523 0.10158 +H 6.07969 5.29141 -1.65224 +H 7.56191 4.57768 -0.98751 + +17 +-1716.04 +C 0.85106 0.09351 0.27605 +C 2.18892 0.16717 0.28493 +C 3.04026 1.37944 0.05043 +C 2.35574 2.74120 0.05067 +C 3.48847 3.64992 0.45774 +C 4.19846 2.80382 1.49169 +O 4.03652 1.43708 1.08936 +H 0.35319 -0.85399 0.46290 +H 0.21984 0.95389 0.08511 +H 2.74925 -0.74676 0.47669 +H 3.58413 1.24155 -0.89258 +H 1.56466 2.79724 0.80861 +H 1.92121 2.99935 -0.91943 +H 4.14807 3.82993 -0.39919 +H 3.15970 4.61612 0.84878 +H 5.26294 3.04177 1.57019 +H 3.74089 2.91792 2.48031 + +15 +-1583.83 +C 1.16207 -0.11107 -0.58805 +C 2.46151 0.01758 -0.29117 +C 3.18547 1.25888 -0.28897 +C 4.47525 1.42049 -0.00565 +C 4.82247 2.84842 -0.16860 +C 3.44183 3.47081 -0.34241 +O 2.50483 2.41836 -0.64368 +H 0.68230 -1.08334 -0.56861 +H 0.55030 0.74529 -0.85687 +H 3.02516 -0.87468 -0.02936 +H 5.17092 0.64123 0.26459 +H 5.34274 3.26368 0.69881 +H 5.44475 2.99552 -1.05711 +H 3.42733 4.20840 -1.15147 +H 3.11202 3.96687 0.57847 + +15 +-1576.38 +C 1.63374 -0.68975 -1.04259 +C 2.03539 0.18210 -0.10736 +C 3.08983 1.25019 -0.22696 +C 3.60671 1.61213 -1.63102 +C 3.72791 3.08556 -1.52205 +C 3.11387 3.47224 -0.41132 +O 2.56064 2.47088 0.35786 +H 0.85544 -1.41376 -0.81749 +H 2.05515 -0.71756 -2.04121 +H 1.56264 0.12729 0.87248 +H 3.93842 0.95024 0.40428 +H 2.90738 1.36557 -2.43578 +H 4.56548 1.12655 -1.83616 +H 4.18125 3.73600 -2.25370 +H 2.95022 4.47125 -0.04312 + +15 +-1558.58 +C 1.00000 0.00000 0.00000 +C 2.19016 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 4.22521 1.13365 0.82181 +C 5.58239 0.57886 1.17210 +C 5.27068 -0.88444 1.40412 +O 4.15280 -1.21533 0.56854 +H -0.06540 -0.01025 0.00247 +H 4.01187 0.05195 -1.02843 +H 3.64994 1.30406 1.74103 +H 4.27040 2.07945 0.27346 +H 6.25957 0.68777 0.31630 +H 6.04585 1.06022 2.03727 +H 6.11647 -1.53317 1.15953 +H 4.97837 -1.06817 2.44306 + +13 +-1422.25 +C 1.00000 0.00000 0.00000 +C 2.19016 0.00000 0.00000 +C 3.59616 0.00000 0.00000 +C 4.35091 -1.09524 -0.00629 +C 5.77243 -0.69067 0.00248 +C 5.65063 0.80607 -0.25960 +O 4.29031 1.20315 0.00657 +H -0.06470 0.00627 0.00062 +H 3.99068 -2.11293 0.00158 +H 6.22569 -0.89404 0.97718 +H 6.36265 -1.18551 -0.77293 +H 5.87463 1.04438 -1.30739 +H 6.32783 1.38798 0.37451 + +13 +-1418.39 +C 1.00000 0.00000 0.00000 +C 2.19016 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 4.21862 -1.24555 -0.68790 +C 4.70202 -0.68476 -1.97285 +C 4.61990 0.63826 -1.90636 +O 4.11437 1.15845 -0.73315 +H -0.06558 0.00870 -0.00533 +H 4.01106 0.07550 1.02657 +H 3.48809 -2.04873 -0.82830 +H 5.06734 -1.64453 -0.12082 +H 5.08481 -1.25436 -2.80525 +H 4.91321 1.37097 -2.63874 + +17 +-1724.38 +C 1.07144 -0.06473 0.29396 +C 2.40184 0.18605 -0.33414 +C 3.14556 1.29021 -0.19998 +C 2.79373 2.53611 0.54680 +C 3.53396 3.55057 -0.28596 +C 4.75792 2.77256 -0.71998 +O 4.33425 1.41417 -0.91120 +H 1.03074 -1.08753 0.68298 +H 0.28018 0.04591 -0.45389 +H 0.86213 0.61263 1.12668 +H 2.78332 -0.61104 -0.96952 +H 3.19535 2.49252 1.56479 +H 1.72274 2.74916 0.58550 +H 2.93301 3.82183 -1.16313 +H 3.77997 4.46783 0.25493 +H 5.17697 3.15603 -1.65548 +H 5.54016 2.78789 0.04849 + +15 +-1584.95 +C 0.99869 0.03435 0.17144 +C 2.45237 0.07327 -0.16740 +C 3.16275 1.20379 -0.26996 +C 4.62416 1.33628 -0.61455 +C 4.79876 2.82239 -0.64078 +C 3.62717 3.38162 -0.34130 +O 2.61359 2.47135 -0.10152 +H 0.70941 -0.98411 0.44980 +H 0.39419 0.33237 -0.69053 +H 0.76721 0.68595 1.02013 +H 2.94331 -0.87985 -0.33804 +H 4.84790 0.89994 -1.59226 +H 5.25854 0.88712 0.15573 +H 5.71630 3.34150 -0.86472 +H 3.35285 4.41808 -0.26265 + +17 +-1725.39 +C 2.53594 -0.45913 1.46769 +C 2.63039 0.03178 0.03087 +C 3.16335 1.42445 -0.05222 +C 4.32783 1.81862 -0.56462 +C 4.44814 3.28393 -0.41004 +C 3.03782 3.65090 0.03694 +O 2.36936 2.44591 0.46121 +H 2.15310 -1.48442 1.49142 +H 1.85910 0.16626 2.05933 +H 3.51772 -0.45335 1.95301 +H 1.63871 -0.00319 -0.43490 +H 3.27006 -0.65319 -0.53845 +H 5.08031 1.17476 -0.99358 +H 5.19041 3.53181 0.35555 +H 4.71812 3.79133 -1.34032 +H 2.46147 4.08685 -0.78796 +H 3.04681 4.36788 0.86428 + +19 +-1847.88 +C 1.72432 -0.54563 -1.15328 +C 2.41113 0.03936 0.07150 +C 3.24903 1.27541 -0.26727 +C 4.45530 0.98597 -1.15563 +C 2.45652 2.54605 -0.64334 +C 3.07917 3.15311 0.60731 +O 3.70281 1.90021 0.96781 +H 1.09141 -1.39015 -0.86215 +H 2.45205 -0.91146 -1.88355 +H 1.09191 0.19658 -1.65031 +H 3.04438 -0.72883 0.53108 +H 1.64497 0.29751 0.81302 +H 5.10118 1.86475 -1.24929 +H 4.14413 0.70047 -2.16629 +H 5.06084 0.17259 -0.74209 +H 1.36706 2.45847 -0.60028 +H 2.74527 3.02993 -1.58031 +H 3.82550 3.93224 0.42866 +H 2.36877 3.48408 1.36971 + +21 +-2050.6 +C 1.08158 0.35064 -1.68590 +C 2.51962 0.62303 -1.38654 +C 2.94383 1.34967 -0.34083 +C 4.39207 1.62051 -0.04019 +C 4.73403 3.12258 -0.01658 +C 6.17966 3.32029 0.44605 +C 4.53333 3.78245 -1.38354 +H 0.83023 0.73146 -2.68045 +H 0.41106 0.82210 -0.96068 +H 0.89598 -0.72747 -1.67285 +H 3.24322 0.19530 -2.07736 +H 2.21862 1.77236 0.35190 +H 5.03977 1.10550 -0.76135 +H 4.61293 1.18373 0.94205 +H 4.07772 3.62637 0.70556 +H 6.88552 2.83966 -0.23958 +H 6.33065 2.89353 1.44299 +H 6.42933 4.38514 0.49820 +H 5.14449 3.29701 -2.15154 +H 4.81456 4.84033 -1.34697 +H 3.48688 3.73432 -1.70013 + +21 +-2047.33 +C 0.94537 0.00793 -0.02944 +C 2.46010 -0.03428 0.04222 +C 3.13394 1.00464 0.97065 +C 4.20153 -0.05939 1.29735 +C 3.16868 -1.15355 0.88975 +C 2.39297 -1.72112 2.08025 +C 3.76231 -2.27452 0.03970 +H 0.56199 -0.86164 -0.57340 +H 0.61202 0.90751 -0.55807 +H 0.48579 0.01753 0.96398 +H 2.86621 0.02972 -0.97904 +H 2.53195 1.30252 1.83693 +H 3.50597 1.90719 0.47790 +H 5.08153 0.00150 0.64503 +H 4.54431 -0.07433 2.33619 +H 1.97836 -0.93129 2.71563 +H 3.04408 -2.33855 2.70909 +H 1.56149 -2.34819 1.74118 +H 4.34640 -1.88066 -0.79934 +H 2.97132 -2.90850 -0.37525 +H 4.42758 -2.90806 0.63649 + +19 +-1844.46 +C 2.00860 -1.62078 -0.29419 +C 1.69292 -0.13687 -0.19565 +C 2.90303 0.69956 0.13978 +C 3.68730 0.39113 1.39103 +C 2.86801 0.55671 2.66098 +C 3.58247 1.47727 -0.97094 +O 2.68004 2.10732 -0.05424 +H 1.13324 -2.17189 -0.65200 +H 2.28427 -2.03352 0.68149 +H 2.83753 -1.80416 -0.98471 +H 0.91172 0.02219 0.55584 +H 1.26698 0.18916 -1.15323 +H 4.56316 1.04886 1.45840 +H 4.08024 -0.63036 1.33757 +H 2.48299 1.57749 2.74959 +H 3.48653 0.34762 3.53936 +H 2.01551 -0.12874 2.68037 +H 3.24515 1.34576 -1.99166 +H 4.63414 1.71967 -0.88023 + +17 +-1723.64 +C 3.18557 -1.11975 -0.59218 +C 2.50196 0.06354 0.07299 +C 3.31413 1.35502 -0.02328 +C 3.51471 1.86242 -1.45827 +C 3.29501 3.31539 -1.28034 +C 2.79759 3.51727 -0.06697 +O 2.63013 2.39710 0.71692 +H 2.58728 -2.02595 -0.45529 +H 4.17316 -1.29675 -0.15508 +H 3.30846 -0.95900 -1.66723 +H 2.32336 -0.16847 1.13067 +H 1.50758 0.21382 -0.36649 +H 4.28967 1.20975 0.46065 +H 2.78122 1.45353 -2.16144 +H 4.51969 1.63121 -1.82347 +H 3.45862 4.07338 -2.03030 +H 2.46855 4.44040 0.38166 + +19 +-1849.16 +C 1.91155 -0.51884 -1.27924 +C 2.42482 0.07577 0.02230 +C 3.36096 1.24203 -0.25607 +C 2.73562 2.56217 -0.73018 +C 3.36139 3.16251 0.53192 +C 4.54666 4.08646 0.33480 +O 3.79347 1.85620 0.98570 +H 1.25703 -1.37184 -1.07578 +H 2.74032 -0.86437 -1.90537 +H 1.34251 0.21855 -1.85390 +H 2.95901 -0.69988 0.58290 +H 1.57720 0.39539 0.63993 +H 4.23807 0.94173 -0.84309 +H 1.64192 2.58900 -0.74371 +H 3.12185 2.93726 -1.68193 +H 2.62191 3.58375 1.22272 +H 5.30787 3.63618 -0.31142 +H 5.01552 4.32217 1.29574 +H 4.22778 5.02845 -0.12320 + +15 +-1600.05 +C 2.29297 -0.56300 -1.39915 +C 2.46869 -0.00781 0.00553 +C 3.02010 1.37634 0.00355 +C 2.30933 2.55957 -0.01163 +O 3.14691 3.62733 -0.00790 +C 4.41110 3.13601 0.01078 +C 4.39128 1.76142 0.01913 +H 1.88784 -1.57906 -1.35794 +H 3.24875 -0.59927 -1.93352 +H 1.60409 0.05448 -1.98598 +H 3.13577 -0.66652 0.57403 +H 1.50199 -0.01828 0.52254 +H 1.25480 2.79704 -0.02621 +H 5.19999 3.87455 0.01608 +H 5.25685 1.11409 0.03369 + +13 +-1458.47 +C 2.63953 -1.18301 0.37835 +C 2.20652 0.06624 0.16208 +C 3.02538 1.22814 0.07333 +C 2.54779 2.50127 -0.14997 +O 3.57009 3.39628 -0.18242 +C 4.71324 2.69266 0.02161 +C 4.43364 1.35505 0.18457 +H 1.93482 -2.00714 0.42992 +H 3.68931 -1.42181 0.50869 +H 1.13302 0.20819 0.04327 +H 1.56231 2.92001 -0.29937 +H 5.62500 3.27340 0.02333 +H 5.16247 0.57741 0.36103 + +11 +-1301.28 +C 0.91337 0.04972 -0.00356 +C 2.11343 0.02225 -0.00206 +C 3.53542 -0.02452 0.00077 +C 4.37477 1.06312 0.00244 +O 5.67332 0.65651 0.00614 +C 5.65806 -0.70273 0.00680 +C 4.36391 -1.17057 0.00311 +H -0.15157 0.06822 -0.00442 +H 4.22159 2.13367 0.00164 +H 6.62794 -1.18040 0.01006 +H 4.05968 -2.20738 0.00271 + +19 +-1860.65 +C 2.05707 -0.34563 -1.47746 +C 2.42347 0.07406 -0.06162 +C 3.14857 1.41636 -0.01562 +C 2.33229 2.60888 -0.47201 +C 3.09425 3.76166 0.14803 +O 3.67409 3.27035 1.36378 +C 3.52989 1.84314 1.39323 +H 1.58854 -1.33451 -1.46712 +H 2.94614 -0.39821 -2.11299 +H 1.34951 0.35530 -1.92986 +H 3.06550 -0.69702 0.38100 +H 1.51126 0.11300 0.54653 +H 4.06018 1.36234 -0.62593 +H 1.31844 2.56465 -0.05466 +H 2.25062 2.69968 -1.55905 +H 3.91114 4.09152 -0.50235 +H 2.45249 4.62005 0.36499 +H 4.46786 1.38946 1.72650 +H 2.74908 1.60314 2.12352 + +17 +-1714.98 +C 0.79085 0.07534 0.19292 +C 2.12951 0.09947 0.23031 +C 3.01562 1.31034 0.11313 +C 2.35824 2.67922 0.09496 +C 3.52452 3.58586 0.42358 +O 4.36812 2.85740 1.32520 +C 3.98450 1.47247 1.28205 +H 0.25400 -0.86541 0.27928 +H 0.19233 0.97208 0.07228 +H 2.64995 -0.85193 0.33882 +H 3.60386 1.20309 -0.80889 +H 1.60095 2.76359 0.88421 +H 1.88903 2.92966 -0.86091 +H 4.11146 3.81876 -0.47144 +H 3.21029 4.52418 0.88908 +H 4.88128 0.85569 1.16635 +H 3.51905 1.22778 2.24373 + +15 +-1579.87 +C 1.07390 -0.11718 -0.36049 +C 2.40502 0.01053 -0.30296 +C 3.11085 1.25507 -0.17041 +C 4.43643 1.38603 -0.11282 +C 4.80370 2.81357 0.02379 +O 3.56596 3.54215 0.04395 +C 2.48047 2.60179 -0.07559 +H 0.62338 -1.10002 -0.46144 +H 0.39832 0.72970 -0.31063 +H 3.01238 -0.89075 -0.35993 +H 5.15877 0.58490 -0.15712 +H 5.34193 3.00690 0.95599 +H 5.40376 3.16113 -0.82191 +H 1.90561 2.85450 -0.97184 +H 1.84337 2.70001 0.80874 + +15 +-1576.45 +C 0.87609 0.33106 0.69538 +C 2.00775 0.19830 -0.00662 +C 3.09014 1.21700 0.00353 +C 2.69324 2.68464 -0.32897 +C 3.62612 3.09821 0.82953 +O 4.15893 4.13707 1.15493 +C 3.64141 1.65989 1.38997 +H 0.11268 -0.44168 0.65589 +H 0.66755 1.19215 1.32251 +H 2.15981 -0.68877 -0.61801 +H 3.90898 0.87881 -0.64968 +H 1.65269 2.97242 -0.15369 +H 3.01278 3.03810 -1.31229 +H 4.63736 1.28214 1.63324 +H 2.97974 1.53797 2.25227 + +19 +-1908.23 +C 0.80632 0.57193 -0.97169 +C 2.29315 0.70052 -0.89800 +C 2.93761 1.45191 0.00903 +C 4.43369 1.58701 0.07832 +C 4.88393 3.02000 -0.09312 +C 4.64753 3.64524 -1.44101 +C 5.49643 3.69527 0.89421 +H 0.51464 -0.47230 -0.82421 +H 0.45472 0.89182 -1.95695 +H 0.30001 1.17960 -0.21514 +H 2.86022 0.14383 -1.64089 +H 2.37098 2.00544 0.75387 +H 4.92322 0.96728 -0.68304 +H 4.76239 1.19345 1.04833 +H 5.10321 3.03583 -2.22808 +H 5.07982 4.64940 -1.50814 +H 3.57567 3.73395 -1.64416 +H 5.68123 3.24179 1.86404 +H 5.82979 4.71965 0.76071 + +15 +-1559.03 +C 1.00000 0.00000 0.00000 +C 2.19016 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 4.20694 1.12457 0.84008 +C 5.58147 0.60193 1.18134 +O 5.44952 -0.81494 1.33035 +C 4.24188 -1.22879 0.66575 +H -0.06601 0.00060 0.00069 +H 4.02183 0.08331 -1.02301 +H 3.62630 1.26067 1.76203 +H 4.23544 2.08709 0.32090 +H 6.29137 0.78997 0.36745 +H 5.98169 1.03620 2.10024 +H 4.49029 -2.00544 -0.06492 +H 3.58439 -1.67449 1.42058 + +13 +-1421.13 +C 1.00000 0.00000 0.00000 +C 2.19016 0.00000 0.00000 +C 3.59616 0.00000 0.00000 +C 4.35424 -1.09209 -0.06708 +C 5.78451 -0.71119 -0.04260 +O 5.81328 0.72750 -0.01758 +C 4.45555 1.20744 0.07596 +H -0.06521 -0.00249 -0.00047 +H 3.99861 -2.10963 -0.12698 +H 6.28942 -1.08884 0.85071 +H 6.31404 -1.05652 -0.93436 +H 4.27643 1.89979 -0.75192 +H 4.34043 1.73634 1.02702 + +17 +-1718.79 +C 0.98769 -0.05150 0.22575 +C 2.37887 0.13045 -0.28960 +C 3.16340 1.20115 -0.08536 +C 2.80815 2.47379 0.60412 +C 3.61721 3.45346 -0.21875 +O 4.84033 2.77905 -0.54134 +C 4.53778 1.37716 -0.65525 +H 0.87984 -1.05575 0.64822 +H 0.26879 0.05440 -0.59244 +H 0.73097 0.66392 1.01176 +H 2.76902 -0.69971 -0.87706 +H 3.17535 2.44358 1.63566 +H 1.74491 2.72284 0.60092 +H 3.10871 3.71496 -1.15480 +H 3.83955 4.37491 0.32641 +H 4.59077 1.09162 -1.71042 +H 5.28727 0.82408 -0.08115 + +17 +-1720.47 +C 2.55927 -0.58534 1.43716 +C 2.58851 0.01078 0.03769 +C 3.13401 1.39862 0.01847 +C 4.25789 1.82631 -0.55704 +C 4.40652 3.28533 -0.35487 +O 3.24077 3.70194 0.37604 +C 2.42982 2.54498 0.65071 +H 2.18873 -1.61485 1.39993 +H 1.89944 -0.01681 2.10058 +H 3.56001 -0.60193 1.88169 +H 1.57556 0.01381 -0.38133 +H 3.19177 -0.63818 -0.60867 +H 4.96537 1.21635 -1.09740 +H 5.29695 3.52594 0.23279 +H 4.43820 3.82693 -1.30438 +H 1.43761 2.70601 0.21955 +H 2.34504 2.43322 1.73529 + +19 +-1842.53 +C 1.86857 -0.64634 -1.29496 +C 2.36698 -0.08742 0.02933 +C 3.15839 1.21123 -0.14738 +C 4.46148 1.04199 -0.92598 +C 2.33856 2.45315 -0.55688 +O 2.83364 3.20205 0.57995 +C 3.36011 1.98891 1.17155 +H 1.24851 -1.53157 -1.12004 +H 2.69868 -0.94602 -1.94175 +H 1.26572 0.08891 -1.83732 +H 2.98774 -0.83975 0.52961 +H 1.49866 0.08341 0.67785 +H 5.04203 1.97129 -0.94661 +H 4.27033 0.75940 -1.96600 +H 5.09007 0.26882 -0.47175 +H 1.24861 2.35299 -0.51104 +H 2.61866 2.92317 -1.50431 +H 4.39453 2.11823 1.50510 +H 2.74722 1.67513 2.02355 + +17 +-1724.05 +C 2.30335 -0.45948 -1.50825 +C 2.39335 0.06384 -0.08389 +C 3.25229 1.32078 -0.02628 +C 2.64773 2.62062 -0.64085 +C 3.16373 3.34733 0.61823 +O 3.37854 4.50749 0.89782 +C 3.32759 2.01020 1.36992 +H 1.70442 -1.37485 -1.54030 +H 3.29771 -0.68686 -1.90632 +H 1.83733 0.27631 -2.17140 +H 2.83178 -0.71132 0.55501 +H 1.38497 0.26482 0.29591 +H 4.26110 1.11982 -0.41770 +H 1.55716 2.64419 -0.72567 +H 3.10554 2.94844 -1.57632 +H 4.27873 1.89539 1.89393 +H 2.49585 1.80236 2.04946 + +19 +-1846.69 +C 2.23583 -0.48153 -1.43380 +C 2.43234 0.03377 -0.01723 +C 3.26042 1.31097 -0.02135 +C 2.57776 2.60143 -0.54154 +C 3.26350 3.37037 0.60848 +O 4.48892 4.05537 0.28247 +C 3.40424 2.02167 1.34739 +H 1.65831 -1.41071 -1.42379 +H 3.19832 -0.68125 -1.91509 +H 1.69866 0.24774 -2.04800 +H 2.94249 -0.73410 0.57632 +H 1.45387 0.20455 0.44776 +H 4.24120 1.14641 -0.49016 +H 1.48339 2.60354 -0.47319 +H 2.86666 2.90146 -1.55288 +H 2.59059 4.06914 1.11736 +H 5.04824 3.39779 -0.16449 +H 4.35792 1.85544 1.85641 +H 2.59005 1.82869 2.05596 + +13 +-1397.14 +C 1.16673 0.20381 1.00697 +C 1.97577 0.33650 -0.05158 +C 3.09869 1.31042 -0.07404 +C 2.72363 2.74975 -0.44219 +C 3.36436 3.06513 0.91583 +O 3.60152 4.04768 1.57917 +O 3.61333 1.76461 1.21178 +H 0.35770 -0.52120 0.99708 +H 1.28698 0.79403 1.91125 +H 1.82767 -0.28169 -0.93158 +H 3.92657 0.92165 -0.68189 +H 1.66038 2.99635 -0.48918 +H 3.25720 3.17222 -1.29557 + +15 +-1545.29 +C 2.19228 -0.50024 -1.44624 +C 2.48056 0.08731 -0.07443 +C 3.30076 1.36278 -0.20255 +C 2.58624 2.62959 -0.68991 +C 2.91509 3.13619 0.72156 +O 2.75350 4.14831 1.36246 +O 3.50385 1.97501 1.10573 +H 1.62018 -1.42808 -1.35022 +H 3.12177 -0.72435 -1.97956 +H 1.61298 0.19576 -2.06110 +H 3.03367 -0.64866 0.52058 +H 1.53633 0.28159 0.44756 +H 4.26990 1.19407 -0.68942 +H 1.51588 2.54648 -0.88747 +H 3.09081 3.17842 -1.48707 + +19 +-1845.92 +C 2.28028 -0.49482 -1.56347 +C 2.38799 -0.04080 -0.11702 +C 3.24308 1.21254 -0.01417 +C 2.62253 2.53824 -0.47950 +O 2.99807 3.18890 0.75998 +C 3.27270 1.89759 1.36901 +C 4.59964 1.91051 2.09805 +H 1.67997 -1.40762 -1.63251 +H 3.27000 -0.70384 -1.98437 +H 1.80769 0.27245 -2.18479 +H 2.83834 -0.84322 0.47802 +H 1.38410 0.13569 0.28450 +H 4.24768 1.05531 -0.43024 +H 1.53615 2.54764 -0.61347 +H 3.10677 2.99972 -1.34464 +H 2.44590 1.61524 2.03356 +H 5.40980 2.27132 1.45581 +H 4.86015 0.90357 2.43978 +H 4.55040 2.56141 2.97708 + +17 +-1754.98 +C 0.88259 0.59693 -1.01664 +C 2.37672 0.60272 -1.00859 +C 3.11898 1.12505 -0.01875 +C 4.62102 1.13799 0.00000 +C 5.10304 2.49917 0.00000 +C 5.50032 3.62106 0.00000 +C 5.98234 4.98223 0.00000 +H 0.51288 1.14564 -1.88821 +H 0.46169 1.05939 -0.11831 +H 0.51440 -0.43176 -1.07560 +H 2.86354 0.15806 -1.87405 +H 2.62670 1.57007 0.84420 +H 5.02681 0.59245 -0.85976 +H 4.96379 0.61075 0.89744 +H 5.18843 5.68131 -0.28031 +H 6.80537 5.10884 -0.71003 +H 6.34770 5.27090 0.99033 + +19 +-1847.46 +C 2.37753 -1.45782 -0.50594 +C 1.86764 -0.12507 0.02149 +C 2.96849 0.76358 0.54619 +C 3.66404 0.32490 1.79879 +O 3.85124 1.26315 -0.47248 +C 2.97128 2.22588 0.11959 +C 3.65581 3.30753 0.87703 +H 1.54978 -2.04051 -0.92168 +H 2.83841 -2.05167 0.28848 +H 3.12238 -1.31176 -1.29397 +H 1.13844 -0.30363 0.82096 +H 1.32365 0.38076 -0.78623 +H 4.48285 0.99135 2.08441 +H 4.09534 -0.67357 1.67756 +H 2.95393 0.29164 2.63080 +H 2.14320 2.59746 -0.47080 +H 4.68011 3.04286 1.15751 +H 3.09616 3.54376 1.78669 +H 3.70785 4.21474 0.26665 + +13 +-1393.33 +C 0.81691 0.01173 -0.06866 +C 1.93862 0.32638 0.59080 +C 2.87515 1.33492 0.03399 +C 2.54500 2.80785 0.29533 +O 3.74288 2.96139 1.10095 +C 4.07189 1.64853 0.96835 +O 5.00463 1.05818 1.46289 +H 0.13385 -0.73284 0.33085 +H 0.54968 0.47176 -1.01503 +H 2.18158 -0.16346 1.53230 +H 3.19594 1.11305 -0.98966 +H 1.64406 3.01745 0.88042 +H 2.56885 3.45404 -0.58720 + +17 +-1645.35 +C 3.00491 -1.13854 -0.51384 +C 2.48522 0.09089 0.21363 +C 3.42744 1.24814 0.07767 +C 3.40319 2.15596 -1.12392 +O 2.38897 1.90317 -2.10817 +C 2.91048 2.65458 0.20852 +O 3.78011 3.57443 0.88527 +H 2.31320 -1.97722 -0.38777 +H 3.98332 -1.44043 -0.12514 +H 3.11653 -0.94446 -1.58571 +H 2.36916 -0.14412 1.27773 +H 1.48775 0.34167 -0.16509 +H 4.39749 1.02947 0.51097 +H 4.36009 2.52920 -1.47629 +H 2.21984 2.70275 -2.63619 +H 1.84077 2.80218 0.31794 +H 3.65903 3.51796 1.84901 + +15 +-1542.25 +C 2.48699 -0.52641 -1.52034 +C 2.46328 0.01760 -0.10124 +C 3.22459 1.33090 -0.02324 +C 2.53973 2.59004 -0.56766 +O 2.51836 3.17623 0.75994 +C 3.09782 2.08236 1.31719 +O 3.36464 1.88092 2.47894 +H 1.95463 -1.48108 -1.57101 +H 3.51481 -0.68868 -1.86071 +H 2.00908 0.16873 -2.21795 +H 2.92318 -0.71638 0.57078 +H 1.42415 0.14652 0.22375 +H 4.27312 1.23395 -0.33038 +H 1.52730 2.46335 -0.96257 +H 3.13915 3.18683 -1.26143 + +15 +-1584.29 +C 1.08474 -0.16426 -0.39946 +C 2.40721 0.01820 -0.29932 +C 3.05418 1.29225 -0.17066 +C 4.36366 1.49592 -0.04641 +O 4.77446 2.80482 0.08313 +C 3.57114 3.56410 -0.15335 +C 2.37726 2.61208 -0.12056 +H 0.67607 -1.16561 -0.49318 +H 0.37802 0.65811 -0.39023 +H 3.05273 -0.85876 -0.31406 +H 5.16062 0.77223 -0.00551 +H 3.66244 4.04950 -1.13245 +H 3.48636 4.34644 0.60822 +H 1.71029 2.79505 -0.96875 +H 1.80738 2.73023 0.80759 + +15 +-1575.19 +C 0.80308 0.42694 -0.04069 +C 2.10996 0.18283 0.13502 +C 3.26236 1.15175 0.00813 +C 3.99586 1.38545 1.34350 +O 3.82956 2.76799 1.73687 +C 3.23367 3.35521 0.64553 +C 2.89335 2.54564 -0.34931 +H 0.07196 -0.36629 0.07914 +H 0.42341 1.41114 -0.29551 +H 2.39788 -0.83591 0.39375 +H 3.96267 0.74576 -0.73164 +H 5.07124 1.20065 1.23132 +H 3.62875 0.74946 2.15692 +H 3.09073 4.42032 0.72390 +H 2.41752 2.84847 -1.26950 + +13 +-1425.39 +C 1.00000 0.00000 0.00000 +C 2.19016 0.00000 0.00000 +C 3.59616 0.00000 0.00000 +C 4.37017 -1.07527 -0.09009 +O 5.73064 -0.84290 -0.10412 +C 5.81798 0.58842 -0.26936 +C 4.46233 1.19725 0.08184 +H -0.06515 -0.00259 0.00032 +H 4.08627 -2.11375 -0.13655 +H 6.08242 0.79344 -1.31498 +H 6.61868 0.97903 0.36766 +H 4.18774 1.99064 -0.62011 +H 4.46465 1.60800 1.09754 + +13 +-1418.41 +C 1.00000 0.00000 0.00000 +C 2.19016 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 4.23375 -1.23398 0.69121 +O 4.71738 -0.84346 2.00201 +C 4.71488 0.53212 1.95060 +C 4.14810 1.07898 0.88170 +H -0.06579 0.00257 0.00639 +H 4.02285 0.09049 -1.01949 +H 5.09866 -1.60727 0.12950 +H 3.52506 -2.06044 0.80944 +H 5.14613 1.02033 2.80862 +H 4.04158 2.13756 0.69916 + +15 +-1585.36 +C 0.96981 -0.07405 -0.13799 +C 2.42768 0.07381 0.15414 +C 3.13183 1.21253 0.09358 +C 4.60061 1.37899 0.38056 +O 4.89591 2.79518 0.27327 +C 3.68999 3.35791 -0.09226 +C 2.66334 2.52845 -0.21492 +H 0.77116 -1.08153 -0.51512 +H 0.62615 0.63047 -0.89978 +H 0.38433 0.06822 0.77426 +H 2.94512 -0.84056 0.44000 +H 5.21613 0.84786 -0.35284 +H 4.85887 1.04947 1.39191 +H 3.71260 4.42428 -0.23191 +H 1.65423 2.80178 -0.47924 + +17 +-1722.95 +C 2.64572 -0.47192 1.50880 +C 2.60913 0.01918 0.06937 +C 3.05239 1.43507 -0.06244 +C 4.12535 1.90264 -0.69291 +O 4.30783 3.26686 -0.66062 +C 3.09665 3.76325 -0.05275 +C 2.32181 2.58179 0.52872 +H 2.34593 -1.52392 1.55558 +H 1.96042 0.09936 2.14384 +H 3.65313 -0.38829 1.93062 +H 1.59126 -0.07906 -0.32534 +H 3.24581 -0.63214 -0.54157 +H 4.89510 1.35642 -1.21274 +H 2.51300 4.27640 -0.82628 +H 3.35848 4.49495 0.71887 +H 1.26849 2.61634 0.23515 +H 2.38297 2.57280 1.62175 + +19 +-1905.12 +C 0.22715 0.81965 0.32100 +C 1.63553 0.88726 -0.17398 +C 2.65416 1.40267 0.53117 +C 4.07369 1.46229 0.03674 +C 4.57902 2.90611 -0.04976 +C 5.99787 2.96524 -0.54417 +C 7.01929 3.47055 0.15976 +H -0.43253 1.37021 -0.35643 +H 0.11970 1.24570 1.32343 +H -0.10593 -0.22211 0.35511 +H 1.81378 0.48500 -1.16905 +H 2.47332 1.79715 1.52947 +H 4.16036 0.97846 -0.94461 +H 4.70304 0.88781 0.72788 +H 4.49387 3.38967 0.93178 +H 3.94931 3.48129 -0.73996 +H 6.18653 2.57912 -1.54405 +H 6.88095 3.87385 1.15798 +H 8.02241 3.49131 -0.25465 + +19 +-1845.61 +C 0.54938 1.16873 0.44969 +C 1.73262 0.49786 -0.22981 +C 3.04788 1.22094 0.00718 +C 3.70145 0.95480 1.34530 +O 3.04467 1.69540 2.36253 +C 3.96911 1.37658 -1.19038 +C 3.25684 2.57737 -0.64607 +H -0.37388 0.62654 0.21916 +H 0.42828 2.20209 0.10780 +H 0.66253 1.18449 1.53749 +H 1.52114 0.44046 -1.30428 +H 1.81603 -0.53715 0.12083 +H 4.75798 1.24503 1.34838 +H 3.65062 -0.10824 1.60078 +H 3.03037 2.62162 2.06980 +H 3.65032 0.99362 -2.15448 +H 5.04292 1.31404 -1.04195 +H 3.85149 3.32279 -0.13046 +H 2.45265 2.99812 -1.23918 + +17 +-1721.09 +C 2.30116 -0.47950 -1.56835 +C 2.44773 0.06155 -0.15244 +C 3.39034 1.26467 -0.07197 +C 3.58208 1.74836 1.37483 +O 3.55948 3.19241 1.38041 +C 3.02851 3.51294 0.15140 +C 2.88720 2.51123 -0.70821 +H 1.66597 -1.37137 -1.56572 +H 3.27429 -0.75891 -1.98435 +H 1.83959 0.25660 -2.23325 +H 2.83380 -0.74044 0.48845 +H 1.45445 0.32460 0.23117 +H 4.36202 1.00496 -0.50868 +H 4.54096 1.41078 1.78358 +H 2.78605 1.39862 2.04399 +H 2.81942 4.55942 0.00521 +H 2.52819 2.60580 -1.72135 + +17 +-1659.13 +C 2.29230 -0.29440 -1.58440 +C 2.46827 0.11681 -0.13201 +C 3.17256 1.45748 0.02468 +C 2.41560 2.64646 -0.52042 +O 3.00367 3.74914 0.16876 +C 3.39239 3.21025 1.43534 +O 3.31106 1.78204 1.41228 +H 1.83035 -1.28458 -1.64174 +H 3.25738 -0.33996 -2.09718 +H 1.64819 0.40753 -2.12076 +H 3.04369 -0.65324 0.39826 +H 1.49066 0.14594 0.36642 +H 4.18337 1.41452 -0.40154 +H 1.35119 2.61574 -0.26369 +H 2.52383 2.77308 -1.60069 +H 4.42026 3.51461 1.65444 +H 2.72917 3.59419 2.21632 + +15 +-1511.32 +C 0.82758 0.07603 0.11992 +C 2.15990 0.14634 0.23965 +C 3.02324 1.36642 0.12507 +C 2.35524 2.72716 0.13735 +O 3.40198 3.60558 0.55131 +C 4.19645 2.80608 1.42951 +O 3.88082 1.42095 1.27233 +H 0.31718 -0.87730 0.22612 +H 0.20906 0.94435 -0.08325 +H 2.70411 -0.77665 0.43803 +H 3.67318 1.27057 -0.75363 +H 1.55156 2.79859 0.87902 +H 1.96954 3.02757 -0.84070 +H 5.25463 2.96761 1.20382 +H 4.00317 3.09999 2.46565 + +13 +-1376.47 +C 1.20518 -0.17444 -0.59738 +C 2.49838 0.00911 -0.30475 +C 3.15653 1.28332 -0.26021 +C 4.42054 1.53930 0.01905 +O 4.73483 2.87569 -0.02404 +C 3.45148 3.43514 -0.38001 +O 2.42869 2.42958 -0.53539 +H 0.77631 -1.17085 -0.61172 +H 0.54600 0.65692 -0.82833 +H 3.11084 -0.86193 -0.08146 +H 5.22448 0.87111 0.27014 +H 3.55522 3.98204 -1.32402 +H 3.14233 4.13488 0.40472 + +13 +-1353.79 +C 1.00000 0.00000 0.00000 +C 2.19016 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 4.22687 1.11723 0.83012 +O 5.52208 0.62723 1.17862 +C 5.33110 -0.78455 1.29345 +O 4.13197 -1.18532 0.63179 +H -0.06574 -0.01080 0.00174 +H 4.03950 0.01915 -1.01809 +H 3.67252 1.29572 1.75913 +H 4.30954 2.06226 0.28503 +H 6.18701 -1.30137 0.84897 +H 5.26101 -1.05571 2.35063 + +11 +-1214.63 +C 1.00000 0.00000 0.00000 +C 2.19016 0.00000 0.00000 +C 3.59616 0.00000 0.00000 +C 4.37350 -1.06487 0.03294 +O 5.71303 -0.76970 -0.03654 +C 5.65663 0.66726 -0.16444 +O 4.30930 1.18124 -0.09994 +H -0.06499 0.00549 -0.00011 +H 4.11528 -2.10752 0.09223 +H 6.09408 0.95186 -1.12867 +H 6.24748 1.11841 0.64064 + +15 +-1518.66 +C 1.07332 -0.03858 0.26250 +C 2.41749 0.17940 -0.34490 +C 3.17645 1.27525 -0.21125 +C 2.85029 2.53203 0.51209 +O 3.69614 3.49854 -0.10261 +C 4.75864 2.74096 -0.67970 +O 4.38308 1.37398 -0.87538 +H 1.03567 -1.02376 0.73909 +H 0.30343 -0.00582 -0.51469 +H 0.82697 0.70828 1.02431 +H 2.79979 -0.63542 -0.95921 +H 3.10873 2.46020 1.57251 +H 1.81078 2.84651 0.39842 +H 5.02748 3.18202 -1.64331 +H 5.63018 2.78199 -0.01661 + +15 +-1517.16 +C 2.58380 -0.34653 1.55125 +C 2.60947 0.05551 0.08432 +C 3.08138 1.45573 -0.10294 +C 4.17977 1.89103 -0.69215 +O 4.29477 3.25864 -0.70432 +C 3.07872 3.63442 -0.02259 +O 2.28434 2.49172 0.36172 +H 2.24384 -1.38228 1.65264 +H 1.90244 0.28895 2.12704 +H 3.58043 -0.27223 1.99960 +H 1.60487 -0.04777 -0.34156 +H 3.25799 -0.63813 -0.46413 +H 4.97942 1.34109 -1.15531 +H 2.48373 4.27068 -0.68703 +H 3.33949 4.20215 0.87749 + +17 +-1644.3 +C 0.79949 -0.38703 0.53405 +C 1.98446 -0.13868 -0.38610 +C 2.91370 0.93358 0.12053 +C 3.78818 0.61237 1.29945 +O 3.06241 0.79957 2.50804 +C 3.31506 2.06126 -0.81209 +O 2.31328 2.24211 0.19314 +H 0.14079 -1.14811 0.10428 +H 0.21395 0.52634 0.67959 +H 1.12374 -0.74083 1.51692 +H 1.60216 0.13043 -1.37839 +H 2.54592 -1.07135 -0.51582 +H 4.66942 1.26122 1.33478 +H 4.14022 -0.42300 1.26077 +H 2.57057 1.63445 2.39427 +H 2.98799 2.03437 -1.84463 +H 4.26686 2.55712 -0.66524 + +17 +-1749.78 +C 0.80266 0.80947 1.09119 +C 2.29635 0.77348 1.07479 +C 3.04601 1.20655 0.04942 +C 4.54985 1.16076 0.03184 +C 5.15742 2.56126 -0.07660 +C 6.62756 2.50262 -0.10749 +C 7.82690 2.45758 -0.13154 +H 0.40701 -0.20453 1.20356 +H 0.38853 1.23824 0.17320 +H 0.45409 1.41093 1.93626 +H 2.77552 0.36443 1.96196 +H 2.56295 1.60754 -0.83984 +H 4.86644 0.54858 -0.82228 +H 4.93224 0.65883 0.93019 +H 4.83497 3.17562 0.77283 +H 4.79502 3.05795 -0.98487 +H 8.89177 2.41837 -0.15213 + +19 +-1842.83 +C 1.31646 -0.05924 0.99676 +C 2.24777 0.21209 -0.17334 +C 3.32143 1.18296 0.19887 +O 3.65585 2.12466 -0.83050 +C 3.02440 2.65503 0.34214 +C 3.90236 3.51656 1.19345 +C 3.49782 4.97930 1.11588 +H 0.56951 -0.81103 0.72411 +H 0.78746 0.85220 1.29548 +H 1.87129 -0.42326 1.86764 +H 1.66176 0.58233 -1.02242 +H 2.71397 -0.72714 -0.49185 +H 4.12478 0.74432 0.77570 +H 1.99556 2.98246 0.28068 +H 4.95236 3.41575 0.89329 +H 3.83199 3.18078 2.23421 +H 3.53258 5.34344 0.08422 +H 4.16884 5.59421 1.72318 +H 2.47730 5.12091 1.48733 + +15 +-1547.95 +C 0.75992 0.58393 0.72479 +C 1.74608 0.71354 -0.17280 +C 3.10823 1.18048 0.10423 +O 3.93124 1.76173 -0.91825 +C 3.38804 2.67061 0.05071 +C 4.19898 3.26562 1.11870 +C 5.38166 3.87420 0.95530 +H -0.22038 0.22708 0.42471 +H 0.91042 0.82793 1.77100 +H 1.53861 0.45036 -1.20836 +H 3.63496 0.58351 0.84316 +H 2.59723 3.32453 -0.30389 +H 3.78505 3.20732 2.12328 +H 5.83591 3.95773 -0.02701 +H 5.91753 4.29290 1.80038 + +13 +-1393.84 +C 1.89895 -0.49564 -1.20692 +C 2.17369 0.22677 -0.11304 +C 3.29478 1.16187 0.04012 +O 3.70715 2.05525 -1.00679 +C 2.99340 2.64434 0.08773 +C 3.80626 3.50155 0.89513 +C 4.48553 4.22362 1.57279 +H 1.04926 -1.16962 -1.23572 +H 2.51819 -0.42144 -2.09628 +H 1.52324 0.11488 0.75229 +H 4.08353 0.78496 0.68412 +H 1.98169 2.97592 -0.11305 +H 5.09296 4.86532 2.16774 + +11 +-1237.38 +C 1.00421 -0.12687 -0.13310 +C 2.19063 0.02223 -0.02459 +C 3.60301 0.20674 0.11010 +O 4.36472 -0.47443 -0.89596 +C 4.35657 0.95845 -0.95853 +C 5.62116 1.54800 -0.64273 +C 6.67911 2.04991 -0.37684 +H -0.04808 -0.26203 -0.23100 +H 4.00288 0.20303 1.11787 +H 3.79254 1.41316 -1.76456 +H 7.61951 2.49266 -0.14184 + +19 +-1848.14 +C 2.90778 -1.04757 -0.30098 +C 2.32442 0.24029 0.26074 +C 3.37947 1.28588 0.43639 +O 3.52585 2.18190 -0.67352 +C 3.07469 2.77050 0.55640 +C 1.67188 3.28930 0.50611 +C 4.08911 3.65912 1.20676 +H 2.12344 -1.80079 -0.42217 +H 3.67370 -1.45572 0.36639 +H 3.37169 -0.87304 -1.27707 +H 1.86392 0.03357 1.23355 +H 1.52776 0.58113 -0.40938 +H 4.27341 0.91002 0.91859 +H 1.05248 2.76212 -0.22568 +H 1.66323 4.34936 0.23021 +H 1.19932 3.19024 1.48864 +H 5.09689 3.23211 1.16164 +H 3.83625 3.81373 2.26075 +H 4.11838 4.63607 0.71304 + +17 +-1696.05 +C 0.82183 0.64337 0.21771 +C 2.22727 0.38702 -0.30210 +C 3.23536 1.20245 0.43929 +O 4.35712 1.61722 -0.34590 +C 3.46773 2.65719 0.10110 +C 3.83543 3.57179 1.18537 +C 2.98957 4.15626 2.04461 +H 0.10136 0.00209 -0.29821 +H 0.53032 1.68545 0.05489 +H 0.75696 0.44139 1.29118 +H 2.25998 0.60341 -1.37731 +H 2.47165 -0.67496 -0.18236 +H 3.42468 0.84638 1.44312 +H 2.84263 3.10847 -0.66299 +H 4.89867 3.78208 1.28443 +H 1.91985 3.98239 1.99250 +H 3.35779 4.82091 2.81958 + +15 +-1542.17 +C 3.10635 -1.25154 -0.32583 +C 2.40915 0.01103 0.15375 +C 3.39200 1.08777 0.48190 +O 3.83928 1.85192 -0.64219 +C 3.02636 2.54199 0.32187 +C 3.74761 3.53274 1.06052 +C 4.35005 4.36505 1.67970 +H 2.37220 -2.03136 -0.55035 +H 3.79177 -1.63544 0.43700 +H 3.68922 -1.05726 -1.23220 +H 1.82194 -0.21767 1.05012 +H 1.70352 0.34689 -0.61533 +H 4.11661 0.80443 1.23411 +H 2.01406 2.79044 0.02609 +H 4.89108 5.10454 2.22431 + +17 +-1643.55 +C 1.48185 -0.18621 1.17719 +C 2.36993 0.12011 -0.01801 +C 3.35066 1.20465 0.29314 +O 3.55812 2.14411 -0.77302 +C 2.90981 2.64298 0.40629 +C 3.70511 3.62421 1.19266 +O 3.26966 4.93892 0.88130 +H 0.80930 -1.01793 0.94901 +H 0.87057 0.68189 1.44154 +H 2.07880 -0.45462 2.05400 +H 1.74304 0.39316 -0.87352 +H 2.92165 -0.78490 -0.30217 +H 4.20999 0.86641 0.85765 +H 1.85301 2.86970 0.36674 +H 4.77674 3.55430 0.98349 +H 3.55301 3.46013 2.26267 +H 3.40278 5.05379 -0.07665 + +13 +-1361.71 +C 1.03361 0.21312 0.70000 +C 2.15331 0.24553 -0.03442 +C 3.30286 1.12878 0.18494 +O 3.94066 1.81943 -0.90378 +C 3.13519 2.61464 -0.02301 +C 3.89432 3.55644 0.81445 +O 3.44454 3.95405 1.88228 +H 0.23290 -0.48092 0.46396 +H 0.89196 0.87692 1.54766 +H 2.24082 -0.44544 -0.87130 +H 3.95219 0.80239 0.99184 +H 2.19030 2.98339 -0.40135 +H 4.87253 3.88945 0.42924 + +15 +-1510.44 +C 0.88906 0.88756 -0.55474 +C 2.28645 0.39786 -0.21230 +C 3.00621 1.37842 0.65535 +O 4.42934 1.39060 0.48502 +C 3.71772 2.56780 0.06330 +C 3.96536 3.76131 0.89032 +O 3.14616 4.66866 0.94510 +H 0.36137 0.14441 -1.16036 +H 0.93086 1.82362 -1.12156 +H 0.30330 1.07166 0.35185 +H 2.84162 0.21331 -1.13968 +H 2.21711 -0.56000 0.31558 +H 2.60829 1.44305 1.65997 +H 3.62107 2.74735 -0.99990 +H 4.92066 3.79647 1.44036 + +17 +-1773.29 +C 3.97130 -0.29955 2.25677 +C 3.27167 -0.44720 0.93182 +C 2.52106 -1.53176 0.67220 +C 3.41108 0.59731 -0.07506 +C 4.14486 1.71466 0.04897 +C 4.24230 2.71217 -0.99303 +C 4.98633 3.81725 -0.87198 +H 3.62701 0.59980 2.77830 +H 5.05601 -0.23562 2.11773 +H 3.77964 -1.15112 2.91853 +H 2.40164 -2.32420 1.40500 +H 2.00524 -1.66628 -0.27347 +H 2.86423 0.43502 -1.00381 +H 4.70673 1.91133 0.95839 +H 3.68345 2.54822 -1.91203 +H 5.56477 4.02992 0.02228 +H 5.03387 4.54225 -1.67807 + +19 +-1845.91 +C 2.40742 -0.53287 -1.53454 +C 2.43437 -0.00787 -0.10826 +C 3.39775 1.16261 0.01675 +O 2.88353 2.35152 -0.64813 +C 3.19185 3.15458 0.51906 +C 3.40012 1.89907 1.37325 +C 4.67755 1.83016 2.18282 +H 1.72701 -1.38625 -1.61361 +H 3.40361 -0.85857 -1.85199 +H 2.06904 0.23929 -2.23363 +H 2.74801 -0.81466 0.56362 +H 1.42214 0.28781 0.18989 +H 4.40158 0.92494 -0.36155 +H 4.07453 3.77790 0.34352 +H 2.34713 3.78347 0.81388 +H 2.52409 1.67114 1.99358 +H 5.55706 2.06950 1.57594 +H 4.81609 0.82639 2.59708 +H 4.64162 2.53648 3.01829 + +19 +-1849.04 +C 2.92185 -1.20624 -0.50351 +C 2.36844 0.03631 0.17613 +C 3.38066 1.14616 0.23002 +O 4.54875 0.84976 1.00801 +C 3.61654 2.01393 -0.97777 +C 2.91858 2.58385 0.23019 +C 3.59316 3.62408 1.05818 +H 2.16155 -1.99294 -0.53532 +H 3.79284 -1.59687 0.03312 +H 3.23165 -0.98778 -1.53091 +H 2.05797 -0.21486 1.19675 +H 1.46802 0.36134 -0.35840 +H 4.33378 0.80146 1.95561 +H 3.02478 1.83418 -1.86772 +H 4.63658 2.31677 -1.18544 +H 1.85430 2.77590 0.14935 +H 4.68191 3.51029 1.06889 +H 3.23359 3.57344 2.09051 +H 3.36383 4.62014 0.66684 + +17 +-1646.62 +C 2.39605 -0.49121 -1.47198 +C 2.39817 0.09660 -0.07004 +C 3.51857 1.11741 0.08481 +O 3.24992 2.32442 -0.67777 +C 3.06554 3.08743 0.53745 +C 3.53870 1.91558 1.40654 +O 4.81878 2.06234 2.06429 +H 1.60493 -1.24110 -1.56914 +H 3.35354 -0.97224 -1.69726 +H 2.22530 0.28456 -2.22524 +H 2.53676 -0.71230 0.65634 +H 1.42285 0.55305 0.13555 +H 4.49992 0.70579 -0.18243 +H 3.70340 3.97564 0.55391 +H 2.02029 3.38046 0.67331 +H 2.78653 1.59416 2.13484 +H 5.42868 2.36055 1.36544 + +13 +-1370.6 +C 0.86925 0.22671 0.07677 +C 2.13669 0.22031 0.50876 +C 3.10598 1.23502 0.03215 +O 2.65505 2.61555 0.03964 +C 3.60924 3.05112 1.03622 +C 4.13933 1.62501 1.09438 +O 5.00875 1.05473 1.72156 +H 0.16100 -0.52178 0.41930 +H 0.50553 0.97893 -0.61847 +H 2.48096 -0.54327 1.20134 +H 3.55798 0.97244 -0.93024 +H 4.31173 3.78709 0.64235 +H 3.12384 3.39899 1.94927 + +17 +-1647.08 +C 3.04960 -1.19352 -0.46164 +C 2.37903 0.03136 0.14056 +C 3.30680 1.21006 0.19172 +O 4.45649 1.04389 1.04421 +C 3.52124 2.06082 -1.02943 +C 2.75221 2.61372 0.13861 +O 3.44841 3.58596 0.93807 +H 2.34876 -2.03321 -0.49319 +H 3.91925 -1.49774 0.12846 +H 3.38985 -0.99242 -1.48206 +H 2.03785 -0.20209 1.15630 +H 1.48338 0.27093 -0.44653 +H 4.18023 0.84434 1.95661 +H 2.96632 1.82460 -1.92977 +H 4.51814 2.44064 -1.21717 +H 1.68274 2.74482 0.01373 +H 4.34960 3.26595 1.13469 + +15 +-1519.97 +C 2.48992 -0.58786 -1.39791 +C 2.48840 0.02794 -0.00819 +C 3.49188 1.16466 0.07401 +O 3.04704 2.33667 -0.65951 +C 3.03326 3.20348 0.50077 +C 3.44927 2.00561 1.34652 +O 3.65052 1.80804 2.52454 +H 1.78008 -1.41922 -1.44673 +H 3.48299 -0.96936 -1.65649 +H 2.20594 0.14882 -2.15619 +H 2.74554 -0.74484 0.72538 +H 1.47845 0.37985 0.23366 +H 4.51289 0.88484 -0.20926 +H 3.77665 3.99891 0.43157 +H 2.03673 3.59250 0.71414 + +15 +-1572.7 +C 0.84779 0.42847 -0.24472 +C 2.13855 0.25187 0.07486 +C 3.26298 1.24645 0.00688 +O 3.83790 1.34539 1.32579 +C 3.68550 2.69532 1.79678 +C 3.13023 3.46160 0.65803 +C 2.88640 2.63798 -0.35910 +H 0.13905 -0.38754 -0.14052 +H 0.46168 1.37700 -0.60231 +H 2.44085 -0.73059 0.43405 +H 4.03987 0.87197 -0.66844 +H 4.66554 3.07189 2.10227 +H 3.00908 2.69796 2.65631 +H 2.94831 4.52533 0.66732 +H 2.48206 2.92482 -1.31806 + +13 +-1414.42 +C 1.00000 0.00000 0.00000 +C 2.19016 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +O 4.12355 -1.19684 0.64054 +C 4.64792 -0.84163 1.93171 +C 4.74753 0.63655 1.92711 +C 4.16638 1.11611 0.82763 +H -0.06535 -0.00687 0.00388 +H 4.04311 0.03080 -1.01436 +H 5.62306 -1.31951 2.05705 +H 3.96298 -1.19880 2.70699 +H 5.19921 1.22313 2.71201 +H 4.07620 2.15976 0.56790 + +15 +-1586.37 +C 1.01306 -0.08245 -0.21734 +C 2.40395 0.14512 0.27802 +C 3.07156 1.30178 0.26489 +O 4.37097 1.38474 0.75822 +C 4.74981 2.77308 0.64535 +C 3.58879 3.46403 0.03034 +C 2.62104 2.57807 -0.18451 +H 0.93459 -1.08564 -0.64881 +H 0.72048 0.62877 -0.99487 +H 0.30312 -0.01397 0.61295 +H 2.90904 -0.72649 0.68540 +H 5.64355 2.84704 0.01857 +H 4.96816 3.16085 1.64508 +H 3.54713 4.51694 -0.19498 +H 1.65298 2.79065 -0.61218 + +19 +-1848.38 +C 2.13922 -0.51364 -1.42751 +C 2.46432 0.00373 -0.03333 +C 3.28156 1.29594 -0.08742 +O 4.54613 1.03200 -0.73878 +C 2.51463 2.55240 -0.59074 +C 3.16813 3.34928 0.55345 +C 3.39376 2.01573 1.28880 +H 1.54341 -1.42910 -1.36079 +H 3.04959 -0.74328 -1.98954 +H 1.56762 0.22315 -2.00003 +H 3.02033 -0.76491 0.51674 +H 1.52490 0.16478 0.50939 +H 5.02579 1.87737 -0.73910 +H 1.42370 2.48470 -0.51068 +H 2.77175 2.89654 -1.59634 +H 4.09654 3.85450 0.26279 +H 2.51900 4.06701 1.06156 +H 4.35882 1.92765 1.79499 +H 2.59995 1.76910 2.00258 + +15 +-1614.51 +C 1.53057 -0.51633 0.77075 +C 2.88427 -0.29524 0.15096 +C 3.49447 -1.27991 -0.52984 +C 3.53301 1.00341 0.28166 +C 3.05550 2.06309 0.95227 +C 3.75662 3.28114 0.99236 +C 4.35012 4.31221 1.02630 +H 0.79653 0.18484 0.35924 +H 1.57475 -0.38598 1.85741 +H 1.15352 -1.52759 0.58013 +H 3.03385 -2.25625 -0.64754 +H 4.46921 -1.14789 -0.99004 +H 4.49393 1.10739 -0.22357 +H 2.10657 2.02248 1.47598 +H 4.88206 5.23449 1.05606 + +17 +-1719.94 +C 2.46998 -0.42825 -1.57972 +C 2.50709 0.13876 -0.16951 +C 3.46904 1.31921 -0.01619 +O 3.49524 1.70156 1.37708 +C 3.14176 3.09159 1.48734 +C 2.87844 3.55158 0.10562 +C 3.06104 2.54820 -0.74947 +H 1.81851 -1.30711 -1.61421 +H 3.46910 -0.73486 -1.90508 +H 2.08209 0.30217 -2.29601 +H 2.80388 -0.65469 0.52909 +H 1.49465 0.43290 0.13592 +H 4.48530 1.02367 -0.29838 +H 3.97536 3.63207 1.94485 +H 2.25587 3.18017 2.12249 +H 2.58773 4.55738 -0.15559 +H 2.94892 2.61372 -1.82097 + +17 +-1660.99 +C 2.00069 -0.25904 -1.35725 +C 2.55124 0.22682 -0.02577 +C 3.43088 1.46442 -0.17234 +O 2.66443 2.55778 -0.69583 +C 3.06207 3.67614 0.09317 +C 3.34466 3.06080 1.43606 +O 3.97318 1.82208 1.10806 +H 1.39822 -1.16055 -1.21001 +H 2.81245 -0.50265 -2.04947 +H 1.36449 0.49822 -1.82474 +H 3.12333 -0.57643 0.45497 +H 1.71010 0.45006 0.64357 +H 4.26846 1.26592 -0.85008 +H 3.96579 4.10533 -0.35265 +H 2.27476 4.43319 0.11949 +H 3.99625 3.67136 2.06613 +H 2.41975 2.83782 1.97923 + +15 +-1513.3 +C 1.02175 0.35692 0.68895 +C 2.32306 0.27221 0.37344 +C 3.20943 1.38377 -0.10776 +O 2.51448 2.63570 -0.13889 +C 3.38652 3.54673 0.52588 +C 4.12742 2.67681 1.50298 +O 4.33896 1.47108 0.77134 +H 0.47297 -0.51431 1.02975 +H 0.47980 1.29565 0.61252 +H 2.81507 -0.69241 0.46653 +H 3.57350 1.15639 -1.11520 +H 4.06223 3.97545 -0.22236 +H 2.81908 4.34997 1.00250 +H 5.07843 3.10417 1.83007 +H 3.51489 2.44263 2.38047 + +13 +-1369.47 +C 1.66214 -0.38981 -1.24250 +C 2.14120 0.25734 -0.16967 +C 3.23013 1.30039 -0.14831 +O 3.72458 1.59231 -1.47868 +C 3.54583 2.95440 -1.52773 +C 2.99281 3.44438 -0.43801 +O 2.71685 2.48749 0.50801 +H 0.86878 -1.12361 -1.14140 +H 2.04392 -0.19878 -2.24119 +H 1.71656 0.02716 0.80450 +H 4.07278 0.92701 0.44756 +H 3.85648 3.44860 -2.42923 +H 2.72177 4.45585 -0.19401 + +13 +-1352.8 +C 1.00000 0.00000 0.00000 +C 2.19016 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +O 4.15183 1.07802 0.79080 +C 5.36324 0.54486 1.31852 +C 5.01410 -0.89748 1.56697 +O 4.15906 -1.24697 0.47869 +H -0.06525 -0.00054 0.00547 +H 4.00546 0.13281 -1.02312 +H 6.14477 0.64696 0.55581 +H 5.66683 1.08183 2.22064 +H 5.88860 -1.55306 1.59614 +H 4.44343 -1.01568 2.49329 + +11 +-1208.76 +C 1.00000 0.00000 0.00000 +C 2.19016 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +O 4.12600 -1.20066 -0.65564 +C 4.86001 -0.66069 -1.68363 +C 4.85960 0.65653 -1.68557 +O 4.12639 1.19957 -0.65784 +H -0.06553 -0.00001 -0.00653 +H 4.02662 0.00078 1.02408 +H 5.32656 -1.35331 -2.35904 +H 5.32613 1.34859 -2.36150 + +15 +-1517.58 +C 3.04802 -1.02895 -0.74439 +C 2.51722 0.13519 0.07681 +C 3.41841 1.36844 -0.00235 +O 3.50866 1.83276 -1.37304 +C 3.08529 3.13128 -1.23323 +C 2.74612 3.43845 0.00003 +O 2.88923 2.39311 0.87902 +H 2.39010 -1.89703 -0.63717 +H 4.04908 -1.31866 -0.41013 +H 3.09942 -0.77582 -1.80776 +H 2.40422 -0.16987 1.12386 +H 1.51197 0.39073 -0.28129 +H 4.43227 1.12563 0.34004 +H 3.07055 3.73168 -2.12473 +H 2.37462 4.36168 0.40610 + +17 +-1644.68 +C 2.11365 -0.57759 -1.36826 +C 2.46488 -0.03265 0.00812 +C 3.23333 1.28250 -0.08981 +O 4.49334 1.06588 -0.77862 +C 2.41773 2.51678 -0.53950 +O 2.87873 3.27749 0.60703 +C 3.33668 2.05655 1.24501 +H 1.54990 -1.51104 -1.27292 +H 3.01334 -0.78520 -1.95647 +H 1.50111 0.13355 -1.93188 +H 3.06429 -0.77447 0.54857 +H 1.53855 0.10344 0.57910 +H 4.92475 1.94011 -0.78600 +H 1.32814 2.41255 -0.53502 +H 2.73951 2.97380 -1.47954 +H 4.34853 2.16899 1.64512 +H 2.65805 1.74874 2.04698 + +19 +-1842.1 +C 1.09281 -0.21123 -0.21960 +C 2.59860 -0.16665 -0.41878 +C 3.24870 0.90922 0.45017 +C 4.73115 0.96586 0.22864 +C 5.64456 1.39431 1.34813 +C 5.63545 -0.03740 0.89298 +O 6.77128 -0.46567 0.13057 +H 0.65125 -0.99687 -0.84087 +H 0.63187 0.74178 -0.49842 +H 0.84070 -0.42268 0.82475 +H 2.82005 0.02170 -1.47557 +H 3.02396 -1.14770 -0.17660 +H 3.02216 0.71560 1.50651 +H 2.82137 1.89019 0.20812 +H 4.97592 1.29541 -0.77469 +H 5.21510 1.61119 2.31971 +H 6.50238 2.00868 1.10394 +H 5.18668 -0.76862 1.55829 +H 7.10496 0.23221 -0.45981 + +17 +-1698.66 +C 0.95077 0.17603 -0.90590 +C 2.41431 0.09195 -0.62362 +C 3.21751 1.15817 -0.48337 +C 4.65499 1.10972 -0.19588 +C 5.59212 0.55154 -1.23563 +C 5.57818 2.02551 -0.96139 +O 6.70637 2.54666 -0.24268 +H 0.72342 -0.33043 -1.84931 +H 0.60145 1.21051 -0.98114 +H 0.38810 -0.31676 -0.10674 +H 2.83390 -0.90741 -0.53134 +H 2.78347 2.15380 -0.56904 +H 4.89141 0.91886 0.84599 +H 5.18556 0.21643 -2.18350 +H 6.43947 -0.03163 -0.89649 +H 5.15079 2.66497 -1.72827 +H 7.03476 1.92759 0.43226 + +17 +-1763.71 +C 2.23286 -0.92903 1.14994 +C 2.07870 -0.00780 -0.02946 +C 1.31823 -0.33549 -1.08799 +C 2.79463 1.27184 0.03713 +C 2.07642 2.41099 0.00707 +C 4.23475 1.39111 0.25811 +C 5.14521 0.51054 -0.17534 +H 3.26866 -1.26383 1.26209 +H 1.61075 -1.82575 1.04817 +H 1.92833 -0.42426 2.07356 +H 0.78722 -1.28057 -1.13340 +H 1.21474 0.32856 -1.94151 +H 0.99647 2.39945 -0.10288 +H 2.54171 3.38805 0.08625 +H 4.57933 2.27240 0.79612 +H 4.86650 -0.37539 -0.73719 +H 6.20086 0.66918 0.01654 + +17 +-1699.02 +C 2.35116 -0.63406 -1.49417 +C 2.40929 0.15676 -0.21221 +C 1.58075 -0.13972 0.80394 +C 3.45466 1.19541 -0.13040 +C 3.48262 2.30518 -1.15086 +C 3.07554 2.60585 0.25897 +O 4.02909 3.34299 1.03969 +H 3.33997 -1.03744 -1.73663 +H 2.02223 0.00104 -2.32269 +H 1.65744 -1.47900 -1.42715 +H 0.83547 -0.92499 0.72644 +H 1.63140 0.40146 1.74438 +H 4.41294 0.81810 0.21288 +H 2.70826 2.35532 -1.90769 +H 4.44784 2.65837 -1.49352 +H 2.02712 2.83494 0.42562 +H 4.91343 2.94040 1.02153 + +19 +-1843.18 +C 1.17024 0.18837 0.15910 +C 2.65985 -0.03796 -0.09445 +C 2.86858 -0.78255 -1.41222 +C 3.39401 1.27868 -0.11454 +C 3.84638 1.91439 1.17614 +C 4.85894 1.32820 0.23502 +O 5.65352 2.26595 -0.50277 +H 1.01121 0.70139 1.11428 +H 0.62997 -0.76384 0.19349 +H 0.72096 0.80728 -0.62626 +H 3.04976 -0.66655 0.71594 +H 2.49027 -0.20327 -2.26229 +H 2.35317 -1.74882 -1.40157 +H 3.93359 -0.96993 -1.58903 +H 3.03676 1.93654 -0.89977 +H 3.66620 1.38920 2.10744 +H 3.78452 2.99247 1.26486 +H 5.34446 0.40599 0.53951 +H 5.15070 3.05776 -0.75785 + +15 +-1548.8 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.06806 0.00143 0.03920 +C 5.82121 -0.72606 -1.04377 +C 5.82612 0.77419 -1.01069 +O 7.05990 1.38877 -0.60348 +H 0.60597 1.02086 0.01163 +H 0.60592 -0.52054 0.87823 +H 0.60601 -0.50032 -0.88995 +H 5.49604 -0.02730 1.03593 +H 5.26040 -1.20691 -1.83741 +H 6.72546 -1.25374 -0.76700 +H 5.25432 1.28847 -1.77754 +H 7.49224 0.91542 0.12683 + +19 +-1844.49 +C 1.12001 -0.16958 -0.08001 +C 2.63503 -0.08388 -0.16556 +C 3.13904 1.31279 0.19515 +C 4.65902 1.35992 0.12749 +C 5.31197 1.39499 -1.26132 +C 6.00022 2.65838 -0.75226 +O 5.14276 2.70297 0.41253 +H 0.78227 -1.17948 -0.33372 +H 0.64734 0.53141 -0.77574 +H 0.76989 0.06113 0.93142 +H 2.95507 -0.34936 -1.17958 +H 3.07771 -0.82493 0.51000 +H 2.81100 1.56820 1.21049 +H 2.70022 2.05703 -0.48093 +H 5.13068 0.64703 0.81671 +H 4.63020 1.56365 -2.09929 +H 5.97886 0.55929 -1.48509 +H 7.05005 2.54082 -0.46708 +H 5.87935 3.54356 -1.38217 + +17 +-1699.58 +C 2.36515 3.41637 -0.43586 +C 2.81469 2.17982 -0.68040 +C 3.23643 1.20894 0.38769 +C 4.70660 0.85682 0.19932 +C 5.75238 1.90527 0.61270 +C 6.32802 0.78884 1.47686 +O 5.16268 -0.04046 1.25240 +H 2.06154 4.06795 -1.24978 +H 2.28527 3.80585 0.57554 +H 2.86423 1.83095 -1.71056 +H 2.62248 0.30506 0.29932 +H 3.06110 1.61986 1.38963 +H 4.90948 0.39979 -0.77860 +H 5.36855 2.75768 1.18061 +H 6.40460 2.25598 -0.19069 +H 7.23343 0.31206 1.08990 +H 6.45610 1.03402 2.53447 + +15 +-1544.2 +C 3.03848 -1.00417 -2.34218 +C 3.31233 -0.53178 -1.27437 +C 3.64572 0.04451 0.03846 +C 4.43816 1.33576 -0.11906 +C 3.68878 2.57659 -0.62960 +C 4.21536 3.24565 0.63546 +O 4.65631 1.97536 1.17255 +H 2.79409 -1.42817 -3.28941 +H 4.23533 -0.67950 0.61258 +H 2.72482 0.22574 0.60513 +H 5.40518 1.17560 -0.61494 +H 2.59945 2.48753 -0.66887 +H 4.06261 2.99405 -1.56751 +H 5.05791 3.92861 0.49197 +H 3.45633 3.71395 1.26746 + +17 +-1700.7 +C 1.01331 1.73249 1.40359 +C 2.47151 1.43651 1.27614 +C 3.16578 1.56963 0.13557 +C 4.61646 1.25727 0.05609 +C 5.56052 2.35106 0.57286 +C 6.22875 1.21567 1.34213 +O 5.14437 0.30993 1.02660 +H 0.85642 2.51894 2.14820 +H 0.47842 0.83594 1.73164 +H 0.57410 2.06499 0.45762 +H 2.96949 1.08409 2.17764 +H 2.68279 1.91023 -0.77503 +H 4.87480 0.91633 -0.95563 +H 5.11027 3.11664 1.21177 +H 6.18380 2.82705 -0.18833 +H 7.17640 0.85875 0.92772 +H 6.32646 1.37423 2.41931 + +17 +-1701.53 +C 1.08066 0.35503 0.90113 +C 2.35149 0.11270 0.14101 +C 2.62444 -1.06893 -0.43753 +C 3.36963 1.20569 0.07281 +C 2.89974 2.55319 -0.49341 +C 3.57184 3.14368 0.74400 +O 3.69210 1.83303 1.34802 +H 1.29105 0.76986 1.89060 +H 0.51392 -0.56945 1.04780 +H 0.43764 1.05443 0.35964 +H 1.92149 -1.89505 -0.38851 +H 3.55674 -1.25429 -0.96290 +H 4.30599 0.86916 -0.39702 +H 1.82139 2.72456 -0.53361 +H 3.34924 2.84130 -1.44656 +H 4.55508 3.59458 0.57778 +H 2.94892 3.81201 1.34343 + +19 +-1845.38 +C 1.10783 0.09609 0.16593 +C 2.62149 0.05639 -0.04113 +C 2.96034 -0.77008 -1.28134 +C 3.15633 1.47923 -0.20035 +C 3.15374 2.37869 1.04782 +C 4.63822 2.55909 0.75364 +O 4.61271 1.49646 -0.22769 +H 0.84949 0.65729 1.06992 +H 0.70207 -0.91531 0.27241 +H 0.60337 0.57948 -0.67761 +H 3.08212 -0.42197 0.83207 +H 2.53381 -0.32336 -2.18658 +H 2.57288 -1.78919 -1.18892 +H 4.04410 -0.83557 -1.42501 +H 2.76329 1.98468 -1.09277 +H 2.94424 1.87286 1.99443 +H 2.54859 3.28492 0.96768 +H 4.91591 3.51360 0.29691 +H 5.31058 2.33094 1.58465 + +19 +-1845.4 +C 0.70947 -0.11422 -0.10669 +C 2.20129 -0.32219 -0.36476 +C 2.44320 -0.77357 -1.80463 +C 2.99907 0.91955 -0.01249 +C 2.80159 2.16900 -0.81878 +C 3.56402 1.04511 1.38791 +O 4.38019 0.64597 0.27863 +H 0.53356 0.21032 0.92474 +H 0.15516 -1.04506 -0.26723 +H 0.28580 0.64599 -0.77175 +H 2.52999 -1.14276 0.28711 +H 2.05970 -0.04626 -2.52809 +H 1.94434 -1.72921 -1.99831 +H 3.51305 -0.90613 -1.99848 +H 3.45154 2.97908 -0.47070 +H 1.76915 2.52129 -0.74127 +H 3.03278 1.99793 -1.87393 +H 3.31847 0.29049 2.12500 +H 3.73089 2.03177 1.80215 + +15 +-1609.65 +C 1.04098 -0.12116 0.39044 +C 2.47109 -0.03413 -0.08328 +C 3.06825 -1.13740 -0.57222 +C 3.15006 1.26777 -0.01508 +C 2.74102 2.27365 0.77674 +C 4.28454 1.51935 -0.85250 +C 5.23068 1.74151 -1.55854 +H 0.42206 0.63684 -0.10231 +H 0.97918 0.01840 1.47477 +H 0.59233 -1.09504 0.16381 +H 2.54692 -2.08838 -0.62260 +H 4.09451 -1.13830 -0.92603 +H 1.89305 2.18784 1.44520 +H 3.26285 3.22629 0.78788 +H 6.06676 1.93879 -2.18786 + +15 +-1546.75 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.07453 0.07294 -0.06958 +C 5.75282 1.10209 0.84330 +C 6.62320 -0.07572 1.27129 +O 5.69210 -1.01518 0.67385 +H 0.60599 1.02087 0.01175 +H 0.60598 -0.52057 0.87825 +H 0.60592 -0.50027 -0.88994 +H 5.45511 0.08285 -1.09883 +H 5.13125 1.51308 1.64483 +H 6.27821 1.91204 0.32974 +H 7.60562 -0.13514 0.79359 +H 6.71985 -0.22151 2.35082 + +19 +-1845.02 +C 0.92557 -0.15028 -0.28264 +C 2.43117 -0.18990 -0.07769 +C 3.01014 1.21424 0.09621 +C 4.50732 1.19576 0.25521 +C 5.07341 0.54884 1.48007 +C 5.39080 1.37805 -0.96009 +O 5.12157 2.45798 -0.05451 +H 0.53013 -1.16615 -0.38634 +H 0.66668 0.40872 -1.18771 +H 0.42575 0.32281 0.56872 +H 2.90287 -0.68514 -0.93418 +H 2.65289 -0.80056 0.80444 +H 2.56172 1.69531 0.97504 +H 2.73093 1.82906 -0.77020 +H 6.12450 0.81858 1.63463 +H 5.01986 -0.54107 1.39553 +H 4.51659 0.85334 2.37291 +H 4.93388 1.42340 -1.94065 +H 6.38830 0.95684 -0.95117 + +19 +-1841.3 +C 1.08353 0.22834 -0.64671 +C 2.56650 0.22085 -0.98054 +C 3.42667 0.26650 0.28230 +C 4.90363 0.24051 -0.08215 +C 5.51806 1.52603 -0.65387 +O 6.58190 1.49681 0.32825 +C 5.88486 0.46990 1.07483 +H 0.48870 0.19619 -1.56451 +H 0.81060 1.13385 -0.09620 +H 0.81482 -0.63964 -0.03686 +H 2.79615 1.07930 -1.62296 +H 2.80298 -0.67967 -1.56024 +H 3.19275 -0.59745 0.91549 +H 3.18690 1.16541 0.86300 +H 5.16833 -0.64897 -0.66915 +H 4.91955 2.43715 -0.55623 +H 5.90342 1.44345 -1.67387 +H 6.53661 -0.37697 1.30717 +H 5.46262 0.87605 1.99946 + +17 +-1696.08 +C 2.25520 2.65321 -0.65526 +C 2.72785 1.41211 -0.47822 +C 3.47214 0.96292 0.74543 +C 4.86500 0.51060 0.34195 +C 5.90797 1.60013 0.05598 +O 6.84368 0.99646 0.98353 +C 5.79755 0.13854 1.50130 +H 1.71259 2.91613 -1.55897 +H 2.39046 3.43041 0.09014 +H 2.55133 0.66816 -1.25349 +H 2.92512 0.12804 1.19822 +H 3.51921 1.76063 1.49621 +H 4.85120 -0.27314 -0.42761 +H 5.65126 2.61766 0.36762 +H 6.29967 1.61312 -0.96482 +H 6.10815 -0.90951 1.52960 +H 5.48730 0.45869 2.50088 + +15 +-1540.89 +C 3.43840 -0.95190 -2.44221 +C 3.53281 -0.51231 -1.32944 +C 3.64619 0.02572 0.03408 +C 4.37884 1.35512 0.03051 +C 3.61028 2.57390 -0.49504 +O 3.85477 3.30528 0.73036 +C 4.37545 2.11277 1.36261 +H 3.35400 -1.34428 -3.43022 +H 4.18963 -0.69104 0.66109 +H 2.64526 0.13187 0.46990 +H 5.38980 1.27860 -0.39158 +H 2.53724 2.44007 -0.66355 +H 4.06077 3.07010 -1.35929 +H 5.36219 2.28506 1.80171 +H 3.68936 1.74507 2.13199 + +17 +-1697.39 +C 0.98417 1.73835 1.38627 +C 2.46722 1.57601 1.28991 +C 3.11519 1.33036 0.14017 +C 4.59246 1.17112 0.06043 +C 5.48346 2.23345 0.71422 +O 6.26229 1.21352 1.39224 +C 5.28173 0.20603 1.03171 +H 0.74352 2.72828 1.78562 +H 0.57063 0.98413 2.06269 +H 0.49142 1.63282 0.41481 +H 3.01210 1.66973 2.22707 +H 2.56246 1.23826 -0.79150 +H 4.89252 0.97845 -0.97936 +H 5.01821 2.91218 1.43568 +H 6.09804 2.81258 0.01859 +H 5.75212 -0.66342 0.56295 +H 4.71650 -0.11957 1.91042 + +17 +-1696.92 +C 0.82839 0.33768 0.47252 +C 2.28034 0.04910 0.23646 +C 2.76444 -1.20398 0.23015 +C 3.24498 1.17018 0.01670 +C 2.72318 2.59730 -0.21304 +O 3.62536 3.12312 0.79626 +C 3.86659 1.77767 1.28390 +H 0.70290 0.98913 1.34328 +H 0.25549 -0.57660 0.66191 +H 0.38754 0.82607 -0.40225 +H 2.11741 -2.06250 0.38941 +H 3.81760 -1.41409 0.06539 +H 4.00460 0.90938 -0.73404 +H 1.68611 2.82254 0.05013 +H 2.94038 3.01216 -1.20197 +H 4.93375 1.57940 1.41867 +H 3.33807 1.60457 2.22731 + +19 +-1842. +C 1.08307 0.02379 0.16968 +C 2.59507 -0.02896 -0.04473 +C 2.91785 -0.75845 -1.34841 +C 3.15940 1.39014 -0.09402 +C 3.18297 2.18284 1.22350 +O 4.57428 2.53250 1.02742 +C 4.68806 1.54119 -0.02172 +H 0.83800 0.51853 1.11533 +H 0.65820 -0.98502 0.19925 +H 0.58603 0.58018 -0.63232 +H 3.04572 -0.58534 0.78658 +H 2.49663 -0.23431 -2.21284 +H 2.51363 -1.77588 -1.33569 +H 3.99987 -0.82943 -1.50048 +H 2.72975 1.97874 -0.91652 +H 3.05106 1.60437 2.14310 +H 2.53917 3.06618 1.24574 +H 5.15735 1.94987 -0.92054 +H 5.24856 0.66759 0.32496 + +15 +-1546.92 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.08089 0.00942 -0.00765 +C 5.76529 1.01244 0.93219 +O 6.63757 -0.02275 1.45397 +C 5.78086 -1.03836 0.86577 +H 0.60597 1.02086 0.01178 +H 0.60602 -0.52059 0.87825 +H 0.60592 -0.50027 -0.88993 +H 5.49640 0.04585 -1.02270 +H 5.15008 1.44327 1.72875 +H 6.32890 1.80567 0.43325 +H 6.35882 -1.78880 0.31870 +H 5.17440 -1.52938 1.63419 + +19 +-1844.68 +C 1.02007 -0.14593 -0.14019 +C 2.53395 -0.11617 -0.27075 +C 3.12181 1.18190 0.28023 +C 4.60848 1.20592 0.12337 +O 5.30369 1.91511 1.16012 +C 5.50604 0.49713 1.10500 +C 6.87899 0.07897 0.71801 +H 0.62511 -1.09009 -0.52731 +H 0.56240 0.67158 -0.70534 +H 0.71512 -0.05406 0.90686 +H 2.81099 -0.23499 -1.32568 +H 2.95923 -0.97430 0.26504 +H 2.84311 1.29367 1.33482 +H 2.69767 2.03918 -0.25480 +H 4.93747 1.34540 -0.89826 +H 5.06765 -0.11844 1.87870 +H 7.37048 0.82147 0.08182 +H 6.84245 -0.86797 0.17189 +H 7.49431 -0.06514 1.61056 + +21 +-2047.58 +C 2.49282 -0.86853 1.25945 +C 2.49704 -0.08067 -0.03291 +C 1.90072 -0.62213 -1.11193 +C 3.19320 1.29843 -0.02378 +C 3.02575 2.07890 -1.34856 +C 2.61397 2.18406 1.09841 +C 4.70672 1.11679 0.21169 +H 3.51016 -1.03052 1.62541 +H 2.03872 -1.85800 1.13556 +H 1.91735 -0.34784 2.03002 +H 1.42444 -1.59803 -1.06568 +H 1.86085 -0.12903 -2.07630 +H 3.47965 1.54624 -2.19267 +H 3.51188 3.06075 -1.29329 +H 1.96872 2.25497 -1.58029 +H 2.82394 1.77573 2.09332 +H 1.52720 2.28941 0.99957 +H 3.04854 3.19072 1.07258 +H 4.92118 0.68943 1.19728 +H 5.23210 2.07765 0.16050 +H 5.14895 0.45664 -0.54336 + +17 +-1700.9 +C 0.95378 0.23982 -0.79682 +C 2.43707 0.19827 -0.63541 +C 3.18471 1.23938 -0.23621 +C 4.64150 1.22610 -0.06602 +O 5.52893 0.60960 -1.01826 +C 5.47845 2.03870 -1.02652 +C 6.73340 2.70165 -0.58359 +H 0.68473 0.00690 -1.83215 +H 0.53684 1.22093 -0.54845 +H 0.48665 -0.50464 -0.14435 +H 2.92639 -0.74522 -0.86789 +H 2.69187 2.18177 -0.00608 +H 4.95536 1.18855 0.97286 +H 5.01455 2.52167 -1.87592 +H 7.21063 2.16785 0.24426 +H 6.52123 3.72268 -0.25352 +H 7.44568 2.75164 -1.41234 + +19 +-1846.43 +C 1.12805 0.18885 0.15478 +C 2.62267 -0.03853 -0.06710 +C 2.86692 -0.70733 -1.41880 +C 3.36883 1.26411 0.00866 +O 3.68714 1.68946 1.34277 +C 4.79058 1.31443 0.50906 +C 5.69452 2.43581 0.14173 +H 0.94640 0.65039 1.13144 +H 0.57931 -0.75804 0.12071 +H 0.70855 0.85431 -0.60791 +H 2.98304 -0.71645 0.71742 +H 2.52035 -0.07559 -2.24426 +H 2.34397 -1.66733 -1.48046 +H 3.93544 -0.89359 -1.57218 +H 3.02775 2.01230 -0.69545 +H 5.31401 0.39579 0.73634 +H 5.14491 3.36600 -0.03623 +H 6.24861 2.18821 -0.76874 +H 6.41754 2.61553 0.94324 + +15 +-1549.51 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.06205 0.06225 0.05502 +O 5.71798 -0.52962 -1.07740 +C 5.79209 0.89670 -0.96695 +C 7.14771 1.43279 -0.68458 +H 0.60598 1.02087 0.01163 +H 0.60591 -0.52052 0.87825 +H 0.60597 -0.50031 -0.88994 +H 5.52097 -0.08168 1.02535 +H 5.23526 1.48835 -1.67980 +H 7.68785 0.82742 0.05131 +H 7.07154 2.45320 -0.29267 +H 7.74181 1.46503 -1.60274 + +19 +-1848.81 +C 1.05926 0.16486 0.14951 +C 2.55123 -0.04911 -0.10898 +C 2.76955 -0.73713 -1.45686 +C 3.30648 1.25963 -0.03661 +O 2.89602 2.25867 -0.98157 +C 3.74460 1.79651 1.29898 +C 4.76680 1.27543 0.32753 +H 0.89740 0.64154 1.12200 +H 0.52385 -0.79007 0.14798 +H 0.60792 0.80747 -0.61381 +H 2.92917 -0.72374 0.67109 +H 2.37498 -0.13686 -2.28321 +H 2.27159 -1.71179 -1.47992 +H 3.83639 -0.89807 -1.64324 +H 3.24203 2.06639 -1.86972 +H 3.54018 1.21029 2.18670 +H 3.68707 2.86753 1.45469 +H 5.41026 1.99841 -0.15949 +H 5.25446 0.33703 0.56343 + +19 +-1847.87 +C 1.11443 0.03911 -0.37230 +C 2.59596 0.15731 -0.69087 +C 3.42752 0.36306 0.57544 +C 4.88951 0.51933 0.26274 +O 5.24594 1.78162 -0.31691 +C 5.92742 -0.09254 1.16365 +C 5.69875 -0.65631 -0.21062 +H 0.54346 -0.14592 -1.28774 +H 0.73731 0.96039 0.08301 +H 0.92525 -0.78874 0.31888 +H 2.75249 0.99009 -1.38595 +H 2.92439 -0.75173 -1.20826 +H 3.27142 -0.48532 1.25346 +H 3.08130 1.25748 1.10805 +H 5.23649 2.48845 0.35114 +H 5.60175 -0.68520 2.01021 +H 6.84803 0.45278 1.33479 +H 6.45065 -0.47503 -0.97038 +H 5.21338 -1.62150 -0.29098 + +19 +-1840.74 +C 0.85560 0.05869 0.02662 +C 2.37103 -0.06738 -0.02025 +C 3.04226 1.30693 -0.03753 +C 4.56597 1.22649 -0.14523 +C 5.19681 0.60458 1.06228 +C 5.80028 -0.77535 1.01388 +O 6.61134 0.40461 0.93484 +H 0.39261 -0.93261 0.04644 +H 0.47894 0.59221 -0.85175 +H 0.53509 0.60127 0.92184 +H 2.65778 -0.63491 -0.91339 +H 2.70393 -0.64197 0.85162 +H 2.76454 1.86192 0.86637 +H 2.66509 1.88021 -0.89288 +H 4.95992 2.24488 -0.25141 +H 4.84589 0.68378 -1.05682 +H 4.83883 1.00229 2.00189 +H 5.69403 -1.36696 0.11394 +H 5.84353 -1.34928 1.93016 + +17 +-1695.85 +C 2.94566 2.34975 2.69417 +C 3.55321 1.49713 1.85913 +C 3.26713 1.41838 0.38514 +C 4.50248 1.68351 -0.47937 +C 5.02293 3.07960 -0.32309 +C 6.29841 3.36280 0.42709 +O 6.26261 3.31616 -1.00589 +H 3.18617 2.35807 3.75297 +H 2.19498 3.05342 2.34700 +H 4.29194 0.80426 2.25698 +H 2.46895 2.11881 0.10957 +H 2.89234 0.41159 0.16504 +H 4.22854 1.53407 -1.53065 +H 5.28460 0.94874 -0.25064 +H 4.26391 3.84688 -0.39569 +H 6.79922 2.55176 0.94052 +H 6.41445 4.33295 0.89355 + +13 +-1393.8 +C 0.97180 -0.02116 0.00083 +C 2.31404 0.00000 0.00000 +C 3.01704 -1.21763 0.00000 +C 3.61212 -2.24834 0.00000 +C 3.13712 1.21889 -0.04810 +C 2.94566 2.28302 1.00889 +O 4.15103 1.51930 0.93101 +H 0.39578 0.89770 -0.01930 +H 0.41730 -0.95466 0.02171 +H 4.15012 -3.16733 0.00422 +H 3.34287 1.55844 -1.05869 +H 2.29276 2.08954 1.85131 +H 2.98922 3.32077 0.70226 + +15 +-1555.5 +C 2.01696 -1.04749 -0.24429 +C 3.20869 -0.48411 -0.01509 +C 3.46449 0.92052 -0.22259 +C 4.65760 1.49044 0.00913 +C 4.97887 2.90820 -0.18293 +C 4.56801 3.89487 0.88129 +O 5.94428 3.58290 0.64031 +H 1.86906 -2.10932 -0.07406 +H 1.16548 -0.47798 -0.60285 +H 4.02679 -1.10522 0.34443 +H 2.64170 1.53430 -0.58326 +H 5.48119 0.87656 0.36887 +H 4.92708 3.23609 -1.21664 +H 4.12994 3.53080 1.80227 +H 4.21295 4.86794 0.56669 + +15 +-1555.34 +C 2.59271 -1.19613 0.68572 +C 2.20630 0.00782 0.24378 +C 3.04849 1.18860 0.09495 +C 2.49046 2.33319 -0.34087 +C 4.48114 1.08717 0.44471 +C 5.43124 0.46586 -0.55250 +O 5.50246 1.85528 -0.22357 +H 1.87362 -2.00703 0.75648 +H 3.60968 -1.41815 0.98813 +H 1.15815 0.12467 -0.03235 +H 1.43969 2.41394 -0.59401 +H 3.09454 3.22865 -0.45782 +H 4.65974 0.89994 1.49939 +H 5.06601 0.20635 -1.53830 +H 6.21435 -0.17975 -0.17676 + +15 +-1613.13 +C 0.96744 -0.00048 -0.00477 +C 2.46774 -0.01530 0.00142 +C 3.15095 -1.17020 0.01269 +C 3.18500 1.21763 0.00000 +C 3.78008 2.24834 0.00000 +C 4.48308 3.46597 0.00000 +C 3.84947 4.64344 0.00002 +H 0.57565 1.02158 0.03768 +H 0.57130 -0.54122 0.86140 +H 0.58159 -0.46570 -0.91808 +H 2.63926 -2.12692 0.01491 +H 4.23685 -1.19035 0.01867 +H 5.56846 3.43244 -0.00002 +H 2.76562 4.70926 0.00005 +H 4.40935 5.57273 0.00002 + +19 +-1915.48 +C 1.02142 0.12712 0.19917 +C 2.50651 -0.06899 -0.07715 +C 2.84118 -1.50648 -0.51797 +C 2.79261 -1.48174 -2.04983 +C 3.24521 -0.09471 -2.40228 +C 2.27501 1.04741 -2.49287 +C 3.02389 0.79030 -1.20785 +H 0.80125 1.17988 0.40541 +H 0.71370 -0.46171 1.06991 +H 0.39874 -0.18602 -0.64517 +H 3.05872 0.16256 0.84151 +H 2.17875 -2.26397 -0.08820 +H 3.86602 -1.74379 -0.20343 +H 3.44756 -2.24636 -2.47807 +H 1.77328 -1.66044 -2.40952 +H 4.19514 -0.04560 -2.91611 +H 2.56808 1.91167 -3.08041 +H 1.21690 0.82727 -2.55395 +H 3.81477 1.46864 -0.91502 + +13 +-1401.23 +C 0.91845 0.08036 -0.02602 +C 2.25368 0.02307 -0.04775 +C 3.04904 1.19886 -0.02678 +C 3.72885 2.18868 -0.00727 +C 4.54714 3.35994 0.02078 +C 4.72470 4.17273 -1.23321 +O 3.81401 4.57302 -0.20262 +H 0.32495 -0.82810 -0.04122 +H 0.38791 1.02765 0.00813 +H 2.76002 -0.93700 -0.08087 +H 5.33852 3.39159 0.76035 +H 4.30145 3.80916 -2.16131 +H 5.63564 4.74650 -1.34612 + +15 +-1540.41 +C 4.47486 -0.94750 -2.50120 +C 4.13096 -0.53190 -1.42646 +C 3.71556 -0.03518 -0.10586 +C 4.28088 1.35240 0.19679 +C 5.77559 1.34975 0.31008 +C 6.64582 1.90536 -0.78713 +O 6.35357 2.65956 0.39753 +H 4.77988 -1.31942 -3.45121 +H 4.03120 -0.74474 0.66808 +H 2.62084 0.01212 -0.06828 +H 3.86609 1.69733 1.15164 +H 3.95240 2.06712 -0.56844 +H 6.16959 0.58949 0.97098 +H 6.18449 2.22797 -1.71211 +H 7.64833 1.51144 -0.89571 + +13 +-1396.32 +C 1.00000 0.00000 0.00000 +C 2.19016 0.00000 0.00000 +C 3.59616 0.00000 0.00000 +C 4.30563 1.07281 -0.37958 +C 5.76823 1.17511 -0.38225 +C 6.55379 0.42018 -1.42407 +O 6.47684 1.84901 -1.43426 +H -0.06520 0.00208 -0.00114 +H 4.10375 -0.89995 0.33422 +H 3.77715 1.96686 -0.70704 +H 6.20299 1.25801 0.60940 +H 6.02754 -0.10955 -2.20891 +H 7.49477 -0.02796 -1.12960 + +11 +-1234.05 +C 0.86721 0.03764 -0.05178 +C 2.06592 0.00713 -0.03294 +C 3.59767 -0.03274 -0.00693 +C 4.79713 -0.06657 0.01651 +C 6.22529 -0.11075 0.05343 +C 6.97726 -0.79836 -1.05398 +O 6.84331 0.62717 -1.01039 +H -0.19736 0.06609 -0.06895 +H 6.69615 -0.05842 1.02800 +H 6.42320 -1.32989 -1.81767 +H 7.95040 -1.21583 -0.82945 + +17 +-1699.15 +C 1.09836 0.94943 1.42722 +C 2.55904 0.81459 1.13745 +C 3.15830 1.33731 0.05756 +C 4.62088 1.18358 -0.26170 +C 5.36461 2.48271 -0.31862 +C 6.26635 2.92673 0.80297 +O 6.79117 2.33750 -0.39589 +H 0.63922 -0.04167 1.49250 +H 0.57365 1.51687 0.65219 +H 0.95251 1.46067 2.38330 +H 3.14109 0.24610 1.86045 +H 2.56762 1.89613 -0.66657 +H 4.70122 0.69634 -1.24060 +H 5.09770 0.50631 0.45773 +H 4.90777 3.22393 -0.96104 +H 6.30937 2.33644 1.70978 +H 6.42442 3.98867 0.94591 + +17 +-1696.4 +C 0.80006 -0.11811 0.11916 +C 2.27624 -0.01276 0.33221 +C 3.07974 1.04486 0.09341 +C 2.57890 2.38221 -0.39221 +C 4.53922 0.99173 0.33295 +C 5.39463 0.16212 -0.59551 +O 5.49016 1.58944 -0.56516 +H 0.57912 -1.02891 -0.44674 +H 0.37849 0.71903 -0.44083 +H 0.28881 -0.18517 1.08387 +H 2.73569 -0.92496 0.71202 +H 1.50468 2.51855 -0.24598 +H 2.80180 2.50365 -1.45702 +H 3.07152 3.19288 0.15613 +H 4.80761 1.00346 1.38393 +H 4.94525 -0.28560 -1.47255 +H 6.21086 -0.40375 -0.16661 + +17 +-1699.08 +C 2.89390 -0.42846 -1.73143 +C 2.82041 -0.66586 -0.25000 +C 2.21002 -1.74958 0.25930 +C 3.44420 0.38816 0.63973 +C 4.92536 0.55080 0.46682 +C 5.51122 1.75065 -0.23317 +O 5.48024 1.65405 1.19717 +H 2.44471 0.53723 -1.98532 +H 2.36178 -1.20058 -2.29735 +H 3.93501 -0.42947 -2.07021 +H 1.75345 -2.49924 -0.37992 +H 2.14659 -1.91650 1.33051 +H 3.25756 0.14547 1.69403 +H 2.93127 1.34164 0.45785 +H 5.47321 -0.38108 0.48667 +H 4.84695 2.46762 -0.69728 +H 6.47179 1.64300 -0.71878 + +17 +-1695.59 +C 1.72785 -0.04239 0.44626 +C 2.59188 0.10498 -0.80982 +C 1.76939 -0.23122 -2.03205 +C 2.05458 -1.23115 -2.87626 +C 3.18300 1.49450 -0.86275 +C 4.64010 1.73234 -0.55788 +O 4.14958 1.69760 -1.90422 +H 2.31108 0.17935 1.34708 +H 1.33590 -1.06123 0.54025 +H 0.87469 0.64739 0.43115 +H 3.41197 -0.62009 -0.72282 +H 0.90718 0.39993 -2.23981 +H 2.91635 -1.87758 -2.72496 +H 1.44026 -1.41503 -3.75118 +H 2.46676 2.28763 -0.69032 +H 5.25984 0.90336 -0.23795 +H 4.93246 2.69518 -0.16009 + +19 +-1841.48 +C 0.80133 -0.19076 -0.10656 +C 2.33065 -0.15583 -0.12528 +C 2.85592 -1.01398 -1.27908 +C 2.82059 1.29939 -0.21846 +C 4.30986 1.41461 -0.10039 +C 5.17507 1.69353 -1.30284 +O 4.81093 2.72920 -0.37975 +H 0.40891 0.38849 0.73599 +H 0.43595 -1.21773 -0.00371 +H 0.38350 0.22665 -1.02890 +H 2.69264 -0.59343 0.81438 +H 2.56303 -0.59789 -2.24852 +H 2.46006 -2.03280 -1.21423 +H 3.94710 -1.08597 -1.25401 +H 2.37390 1.88022 0.59771 +H 2.47137 1.75309 -1.15415 +H 4.72696 0.89901 0.75410 +H 4.72085 1.71774 -2.28409 +H 6.20161 1.34997 -1.28691 + +17 +-1698.66 +C 0.94765 0.02097 -0.31078 +C 2.39005 -0.20991 0.04804 +C 2.71952 -1.61169 0.47934 +C 3.29576 0.78541 -0.02261 +C 4.72750 0.72021 0.29037 +C 5.67207 0.17095 -0.74926 +O 5.68577 1.55421 -0.38266 +H 0.75659 1.05446 -0.61828 +H 0.30408 -0.19489 0.54829 +H 0.65396 -0.63226 -1.13890 +H 2.12399 -1.88629 1.35626 +H 3.77298 -1.73931 0.74459 +H 2.49387 -2.31705 -0.32723 +H 2.95681 1.76925 -0.34505 +H 4.94270 0.50178 1.33163 +H 5.29029 -0.08036 -1.73088 +H 6.49695 -0.44482 -0.41444 + +13 +-1446.63 +C 0.95517 -0.02903 -0.00617 +C 2.45602 -0.04436 -0.00234 +C 3.13833 -1.19977 0.00237 +C 3.17373 1.18760 -0.00220 +C 3.77378 2.22900 -0.00158 +C 4.53821 3.55600 -0.00059 +C 5.13717 4.59547 0.00008 +H 0.56393 0.99416 0.00967 +H 0.56117 -0.54664 0.87492 +H 0.56683 -0.51785 -0.90595 +H 2.62541 -2.15644 0.00254 +H 4.22428 -1.22142 0.00560 +H 5.66888 5.51816 0.00073 + +19 +-1841.3 +C 1.15827 0.21245 0.06468 +C 2.66645 -0.08721 -0.00357 +C 3.05141 -0.96110 1.20335 +C 2.95954 -0.88185 -1.29049 +C 3.41706 1.23082 -0.06775 +C 3.83001 2.02332 1.14869 +O 4.76273 1.20557 0.42456 +H 0.83265 0.80734 -0.79595 +H 0.91144 0.78323 0.96717 +H 0.56793 -0.71073 0.07765 +H 2.81423 -0.46916 2.15208 +H 4.12207 -1.19308 1.20685 +H 2.50913 -1.91342 1.18810 +H 2.66887 -0.31525 -2.18253 +H 2.41540 -1.83260 -1.30616 +H 4.02930 -1.10305 -1.37967 +H 3.22762 1.78454 -0.98079 +H 3.53139 1.69532 2.13482 +H 3.93094 3.09717 1.04916 + +15 +-1538.41 +C 1.13443 0.15510 0.03444 +C 2.62778 -0.13391 -0.04712 +C 2.96385 -0.83859 -1.29663 +C 3.23621 -1.42113 -2.31067 +C 3.42455 1.13645 -0.10933 +C 3.78837 1.87734 1.15403 +O 4.74041 1.06144 0.45881 +H 0.89516 0.70478 0.95120 +H 0.55416 -0.77425 0.03364 +H 0.79262 0.76193 -0.81247 +H 2.92631 -0.74171 0.81522 +H 3.48535 -1.93818 -3.20911 +H 3.28440 1.71738 -1.01310 +H 3.41951 1.51369 2.10466 +H 3.91983 2.95076 1.09988 + +15 +-1545.22 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.07816 0.00000 0.00000 +C 5.45553 1.44228 0.08696 +C 5.66097 2.13009 1.41289 +O 6.76775 1.67550 0.62036 +H 0.60608 1.02091 0.01191 +H 0.60594 -0.52067 0.87817 +H 0.60591 -0.50008 -0.89003 +H 5.47741 -0.43517 -0.92150 +H 5.47486 -0.57447 0.84383 +H 5.16123 2.02782 -0.77557 +H 5.43866 1.58846 2.32296 +H 5.48951 3.19704 1.46667 + +17 +-1695.5 +C 2.40465 -0.93580 0.96097 +C 2.86694 -0.18132 -0.27601 +C 3.10692 1.26963 0.02410 +C 4.29643 1.87754 -0.11023 +C 4.57297 3.29049 0.16296 +C 4.81333 3.71758 1.58953 +O 5.86207 3.73557 0.61540 +H 2.22166 -1.98664 0.71580 +H 1.47500 -0.51497 1.35795 +H 3.16113 -0.89905 1.75175 +H 2.10041 -0.25664 -1.05628 +H 3.77251 -0.65693 -0.67110 +H 2.24867 1.84644 0.36069 +H 5.15044 1.29597 -0.45421 +H 4.03369 3.97859 -0.48067 +H 4.86928 2.96510 2.36606 +H 4.41310 4.67019 1.91202 + +17 +-1693.64 +C 1.88248 -0.18967 1.33773 +C 2.30337 0.27497 -0.04967 +C 2.99382 1.62244 -0.02087 +C 2.28917 2.74975 -0.22536 +C 4.45694 1.61039 0.17021 +C 5.01140 2.02360 1.51278 +O 5.12610 0.67876 1.03701 +H 1.38769 -1.16399 1.27356 +H 1.17942 0.51544 1.79377 +H 2.74197 -0.29358 2.00708 +H 1.41550 0.31894 -0.69322 +H 2.96644 -0.47132 -0.50421 +H 1.21546 2.72838 -0.38499 +H 2.77237 3.72187 -0.23317 +H 5.01185 1.91355 -0.71277 +H 4.33063 2.20064 2.33562 +H 5.90912 2.62703 1.53062 + +19 +-1841.38 +C 2.91427 -0.89541 -1.02041 +C 2.45851 -0.01558 0.13514 +C 3.06346 1.39963 0.09583 +C 2.43302 2.26030 1.19547 +C 4.55936 1.36093 0.27103 +C 5.49070 1.52657 -0.90453 +O 5.21827 2.60667 -0.00307 +H 2.39741 -1.86013 -0.98345 +H 3.98948 -1.09362 -0.97363 +H 2.68919 -0.42723 -1.98418 +H 2.71349 -0.51074 1.08013 +H 1.36482 0.05750 0.09908 +H 2.81568 1.85840 -0.87028 +H 2.65275 1.85728 2.18986 +H 1.34585 2.31037 1.07771 +H 2.82128 3.28350 1.16002 +H 4.89200 0.80180 1.13522 +H 5.07535 1.59560 -1.90248 +H 6.46935 1.06909 -0.85303 + +15 +-1544.29 +C 1.00091 -0.05396 0.00277 +C 2.52000 0.00000 0.00000 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +C 3.95310 3.80132 0.05283 +C 3.90398 4.68232 -1.16396 +O 2.97602 4.84025 -0.08443 +H 0.65748 -1.09334 0.00213 +H 0.58525 0.44205 -0.88121 +H 0.58857 0.43984 0.88951 +H 2.89576 -0.53278 -0.88075 +H 2.89906 -0.53407 0.87854 +H 4.75688 3.96674 0.76048 +H 3.52502 4.27693 -2.09390 +H 4.67478 5.43457 -1.27870 + +21 +-1991.95 +C 0.96624 -0.02457 -0.00774 +C 2.48603 0.00531 0.02107 +C 3.02011 1.43771 -0.00766 +C 4.54912 1.46082 0.01322 +C 5.08453 2.89040 -0.00845 +C 6.60760 2.91841 0.00631 +O 7.06561 4.26441 0.00067 +H 0.60757 -1.05810 0.01679 +H 0.58216 0.44690 -0.91771 +H 0.54712 0.50135 0.85570 +H 2.87309 -0.55363 -0.83890 +H 2.83883 -0.50480 0.92501 +H 2.63123 1.99174 0.85574 +H 2.65660 1.94735 -0.90867 +H 4.93581 0.91079 -0.85296 +H 4.91179 0.94661 0.91119 +H 4.70370 3.45310 0.85297 +H 4.71905 3.41924 -0.89755 +H 7.02445 2.40674 -0.86734 +H 6.99758 2.43328 0.90632 +H 6.73454 4.68256 -0.81098 + +13 +-1421.59 +C 1.06609 0.36063 -0.30058 +C 2.36801 0.29486 0.02708 +C 3.24437 -0.92481 0.14619 +C 2.54777 -2.19179 -0.13597 +C 1.99691 -3.23549 -0.36238 +C 3.05035 1.58682 0.31334 +O 4.23451 1.65166 0.62044 +H 0.52343 1.29935 -0.35854 +H 0.49104 -0.53328 -0.52515 +H 3.65901 -0.97190 1.16071 +H 4.09029 -0.82846 -0.54551 +H 1.51134 -4.16320 -0.56246 +H 2.42686 2.49345 0.23353 + +15 +-1578.44 +C 1.19921 -0.51529 -0.24804 +C 2.49533 -0.23957 -0.06482 +C 3.02440 1.10227 -0.09355 +C 4.32802 1.37014 0.07583 +C 4.90915 2.75199 0.04742 +C 5.52571 3.04445 1.39318 +O 6.72819 2.94525 1.62443 +H 0.84611 -1.54160 -0.21925 +H 0.46125 0.25911 -0.43218 +H 3.18895 -1.05954 0.11315 +H 2.31882 1.91305 -0.26510 +H 5.03713 0.55872 0.23640 +H 4.15887 3.52206 -0.16113 +H 5.68285 2.81617 -0.72272 +H 4.81740 3.32108 2.19271 + +19 +-1908.46 +C 4.55749 -2.76656 -0.44291 +C 3.72723 -1.74235 0.28125 +C 2.67587 -2.09939 1.03678 +C 4.11401 -0.29149 0.08771 +C 5.48105 0.04287 0.64423 +C 5.65377 -0.07758 2.13342 +C 6.48528 0.45817 -0.14612 +H 4.56711 -2.55850 -1.51744 +H 4.16714 -3.78054 -0.30534 +H 5.58910 -2.75949 -0.07611 +H 2.39390 -3.14053 1.16428 +H 2.06746 -1.36062 1.55077 +H 3.37883 0.37210 0.56091 +H 4.06564 -0.06368 -0.98563 +H 4.91114 0.53615 2.65360 +H 6.64515 0.25605 2.45882 +H 5.53530 -1.11726 2.45482 +H 6.35912 0.55775 -1.22031 +H 7.46130 0.70883 0.25816 + +15 +-1576.39 +C 2.88997 -1.13019 0.23697 +C 2.26957 0.04694 0.09444 +C 2.89349 1.35701 -0.01964 +C 2.11379 2.44738 -0.13052 +C 4.39647 1.50367 0.01419 +C 4.95766 1.27980 -1.36915 +O 5.68569 2.08754 -1.94290 +H 2.30522 -2.04294 0.31721 +H 3.96613 -1.24330 0.28869 +H 1.17904 0.02979 0.06460 +H 1.02930 2.38887 -0.14931 +H 2.54217 3.44327 -0.21389 +H 4.86782 0.80517 0.71187 +H 4.68355 2.51096 0.33993 +H 4.73186 0.30550 -1.83398 + +15 +-1568.79 +C 2.08790 -1.18086 0.61816 +C 3.15177 -0.37253 0.72898 +C 3.15623 1.08958 0.37119 +C 3.49037 1.95137 1.55935 +C 2.68298 2.89247 2.06948 +C 4.19658 1.32760 -0.72076 +O 5.40135 1.11451 -0.60579 +H 2.16059 -2.22964 0.89238 +H 1.12647 -0.82303 0.26295 +H 4.09041 -0.79102 1.09205 +H 2.18540 1.38159 -0.04966 +H 4.46628 1.79450 2.01926 +H 1.70056 3.09511 1.65498 +H 2.99420 3.47991 2.92832 +H 3.79046 1.72079 -1.66911 + +13 +-1421.77 +C 0.97200 -0.04823 0.00885 +C 2.30809 -0.01218 -0.00016 +C 3.01704 1.21763 0.00000 +C 3.61212 2.24834 0.00000 +C 4.33412 3.49888 0.00000 +C 3.39873 4.66663 -0.16738 +O 3.48724 5.70549 0.48274 +H 0.44534 -0.99735 0.01021 +H 0.37352 0.85712 0.01792 +H 2.88102 -0.93419 -0.00632 +H 5.04912 3.53067 -0.82844 +H 4.89119 3.62822 0.93349 +H 2.66724 4.58451 -0.99015 + +15 +-1577.93 +C 1.36237 -0.30476 1.06507 +C 2.25883 -0.14086 0.08313 +C 3.09552 1.09090 -0.10268 +C 4.55868 0.76994 -0.00576 +C 5.42539 0.96371 -1.01026 +C 6.85437 0.63116 -0.84782 +O 7.65602 0.81179 -1.75520 +H 0.78109 -1.21876 1.13866 +H 1.18302 0.46317 1.81123 +H 2.39063 -0.93915 -0.64546 +H 2.85376 1.84625 0.65485 +H 2.85312 1.53240 -1.07696 +H 4.89727 0.37027 0.94829 +H 5.13558 1.36396 -1.97491 +H 7.15413 0.21703 0.12921 + +15 +-1576.85 +C 1.45823 -0.66693 0.88091 +C 2.22125 -0.15950 -0.09627 +C 3.15601 1.00704 0.06858 +C 4.59607 0.58130 0.03622 +C 5.36684 0.45065 1.12833 +C 5.21770 0.32408 -1.28863 +O 4.61328 0.46487 -2.34537 +H 0.80090 -1.50904 0.68785 +H 1.47461 -0.26289 1.88778 +H 2.16936 -0.59876 -1.09216 +H 2.94239 1.52799 1.01127 +H 2.95743 1.74264 -0.72054 +H 4.96004 0.63532 2.11875 +H 6.40900 0.15138 1.07813 +H 6.27139 -0.00157 -1.27085 + +13 +-1417.3 +C 1.70017 -0.61958 1.04624 +C 2.44810 -0.09681 0.06495 +C 3.15226 1.22561 0.14542 +C 4.60279 1.02047 0.04605 +C 5.79117 0.86466 -0.03270 +C 7.21733 0.67364 -0.12467 +O 7.96888 1.62183 -0.29882 +H 1.21050 -1.58048 0.91910 +H 1.56076 -0.10860 1.99409 +H 2.54956 -0.64861 -0.86778 +H 2.91262 1.74428 1.08059 +H 2.80504 1.86402 -0.67438 +H 7.56668 -0.36612 -0.02868 + +17 +-1716.77 +C 1.76187 -0.56372 -1.17410 +C 2.46041 -0.06731 -0.14536 +C 3.04865 1.31329 -0.11583 +C 4.56589 1.27096 0.06972 +C 5.15786 2.67689 0.08603 +C 6.65279 2.67624 0.29454 +O 7.33499 1.67126 0.46091 +H 1.35787 -1.57100 -1.13550 +H 1.57719 0.01523 -2.07358 +H 2.61363 -0.68874 0.73537 +H 2.59036 1.86739 0.71214 +H 2.80476 1.85677 -1.03694 +H 5.02662 0.68721 -0.73803 +H 4.81313 0.75557 1.00704 +H 4.71406 3.27074 0.89230 +H 4.95834 3.18583 -0.86314 +H 7.12202 3.67542 0.29516 + +19 +-1849.77 +C 0.66668 0.51957 -0.62638 +C 2.14907 0.64623 -0.76694 +C 2.94471 1.20729 0.15429 +C 4.43513 1.33472 0.00619 +C 4.90844 2.78794 0.01285 +C 4.39613 3.59161 -1.17681 +O 4.95340 4.90071 -1.14301 +H 0.16986 1.02736 -1.45885 +H 0.30071 0.95821 0.30729 +H 0.37850 -0.53581 -0.64531 +H 2.57721 0.25048 -1.68649 +H 2.51378 1.59352 1.07707 +H 4.78174 0.84098 -0.90994 +H 4.90650 0.80512 0.84289 +H 6.00588 2.80763 0.00922 +H 4.61018 3.28342 0.94589 +H 3.30602 3.68567 -1.16862 +H 4.69458 3.12422 -2.12013 +H 4.63757 5.32903 -0.32906 + +15 +-1578.07 +C 1.12425 -1.20761 0.58018 +C 2.45498 -0.58237 0.30544 +C 2.72705 0.71265 0.05717 +C 1.75793 1.78929 0.03097 +C 0.96960 2.12909 1.05893 +C 4.15138 1.06297 -0.26292 +O 5.06771 0.25160 -0.32495 +H 0.94840 -2.01952 -0.13344 +H 0.28660 -0.51135 0.49467 +H 1.11598 -1.63386 1.58841 +H 3.27755 -1.29876 0.29116 +H 1.71833 2.37567 -0.88537 +H 0.99283 1.59348 2.00349 +H 0.27815 2.96192 0.97497 +H 4.32973 2.13652 -0.44780 + +19 +-1851.93 +C 0.91967 -0.21157 0.04238 +C 2.39551 0.02816 0.04853 +C 3.00331 1.23095 0.01375 +C 2.25862 2.53825 -0.05545 +C 4.52103 1.33056 0.00095 +C 5.10898 2.03515 1.22688 +O 4.88114 1.28284 2.41374 +H 0.71951 -1.28766 0.07563 +H 0.46092 0.17987 -0.87066 +H 0.44477 0.24064 0.91820 +H 3.00645 -0.87313 0.08173 +H 1.18277 2.40864 -0.20379 +H 2.62932 3.14201 -0.89056 +H 2.39422 3.10552 0.87089 +H 4.82758 1.86678 -0.90546 +H 4.95935 0.32652 -0.06367 +H 4.69746 3.03997 1.36304 +H 6.19256 2.13623 1.10698 +H 3.92542 1.10004 2.45510 + +19 +-1904.94 +C 3.06947 -2.48267 -1.28025 +C 2.97082 -1.68811 -0.00729 +C 2.49513 -2.23389 1.12324 +C 3.39069 -0.23429 -0.07359 +C 4.89256 -0.05185 -0.32676 +C 5.27782 1.40192 -0.33313 +C 5.79103 2.03785 -1.39387 +H 2.52407 -1.98021 -2.08526 +H 2.64556 -3.48649 -1.17027 +H 4.11402 -2.59816 -1.58406 +H 2.17799 -3.27218 1.16461 +H 2.40540 -1.65919 2.04057 +H 3.11913 0.27586 0.86066 +H 2.81438 0.26202 -0.86529 +H 5.17473 -0.51934 -1.27771 +H 5.46784 -0.55870 0.45759 +H 5.13425 1.95337 0.59401 +H 5.95847 1.53015 -2.33913 +H 6.05616 3.08955 -1.33720 + +19 +-1852.56 +C 0.82161 -0.12792 0.14876 +C 2.30733 0.01792 0.26745 +C 3.05396 1.12100 0.05053 +C 2.46393 2.46482 -0.31087 +C 4.57199 1.15191 0.16951 +C 5.26784 -0.11436 0.66168 +O 5.10399 1.46458 -1.11687 +H 0.59141 -1.03101 -0.42628 +H 0.33739 0.70651 -0.36176 +H 0.37754 -0.23676 1.14268 +H 2.79791 -0.91145 0.55109 +H 1.38183 2.51621 -0.17201 +H 2.68316 2.70776 -1.35551 +H 2.89224 3.24917 0.32298 +H 4.85373 1.96759 0.84579 +H 5.11254 -0.95183 -0.02804 +H 4.92369 -0.40282 1.65988 +H 6.35122 0.04624 0.70672 +H 4.70522 0.83476 -1.74171 + +17 +-1730.64 +C 0.83872 -0.12015 0.11608 +C 2.32633 0.01361 0.00337 +C 3.03694 1.15463 -0.09744 +C 2.46204 2.54400 -0.07067 +C 4.54154 1.12456 -0.23587 +C 5.26556 -0.19742 -0.28661 +O 5.17073 2.18115 -0.31142 +H 0.49090 -0.89168 -0.57927 +H 0.29592 0.79516 -0.12525 +H 0.56863 -0.43154 1.12946 +H 2.83162 -0.94895 -0.00144 +H 1.39249 2.56624 0.15014 +H 2.61159 3.03466 -1.03816 +H 2.95072 3.14577 0.70360 +H 4.92331 -0.78433 -1.14267 +H 5.12017 -0.74478 0.64827 +H 6.33801 -0.01563 -0.40970 + +17 +-1720.52 +C 0.67446 -0.25676 -0.20120 +C 2.13490 0.01411 -0.01704 +C 2.74984 1.21188 0.05601 +C 2.04104 2.54161 0.02039 +C 4.25060 1.29508 0.23163 +C 4.88172 1.89348 -1.00344 +O 5.46062 2.97648 -1.01292 +H 0.54008 -1.00463 -0.98962 +H 0.10077 0.62509 -0.49349 +H 0.25076 -0.65895 0.72397 +H 2.73917 -0.89030 0.05581 +H 0.96168 2.45686 0.16648 +H 2.21605 3.04022 -0.93823 +H 2.41317 3.19108 0.82014 +H 4.70471 0.31026 0.38740 +H 4.49966 1.91041 1.10289 +H 4.80389 1.28675 -1.92211 + +17 +-1713.29 +C 0.95401 2.84115 0.42742 +C 2.31086 2.35156 0.81715 +C 3.39932 2.48176 0.04458 +C 4.70249 1.99992 0.43986 +C 5.80027 2.17669 -0.31036 +C 7.16078 1.69502 0.07100 +O 7.67634 0.91341 -0.99490 +H 0.60658 3.58910 1.14639 +H 0.24398 2.00865 0.42675 +H 0.94680 3.29538 -0.56826 +H 2.38155 1.87074 1.78983 +H 3.31772 2.97033 -0.92415 +H 4.77483 1.47898 1.39261 +H 5.73830 2.70972 -1.25655 +H 7.15180 1.08382 0.97917 +H 7.83059 2.54479 0.23114 +H 7.01416 0.22746 -1.18642 + +15 +-1587.58 +C 0.70554 0.12171 -0.03601 +C 2.17932 -0.02898 -0.23599 +C 3.09156 0.79189 0.30526 +C 4.51178 0.62870 0.09795 +C 5.41777 1.45088 0.64163 +C 6.85653 1.23735 0.39487 +O 7.70281 1.97616 0.88234 +H 0.29966 -0.77872 0.43495 +H 0.21088 0.25758 -1.00273 +H 0.45805 0.97962 0.59732 +H 2.48921 -0.86268 -0.86193 +H 2.76529 1.62192 0.92986 +H 4.82740 -0.20327 -0.52951 +H 5.16143 2.29374 1.27351 +H 7.12345 0.38226 -0.24793 + +17 +-1710.69 +C 1.49285 2.85042 -0.86118 +C 2.95528 2.60919 -0.65679 +C 3.46075 1.44812 -0.21498 +C 4.86985 1.14125 -0.00126 +C 5.21862 -0.07822 0.44287 +C 5.93325 2.17609 -0.30128 +O 5.94614 3.19284 0.69376 +H 1.16189 3.68394 -0.23428 +H 0.88767 1.97337 -0.61058 +H 1.30176 3.10887 -1.90717 +H 3.60010 3.45050 -0.89847 +H 2.76205 0.64003 0.00863 +H 4.48549 -0.84939 0.66126 +H 6.25918 -0.34121 0.61100 +H 5.77246 2.63979 -1.28031 +H 6.93293 1.72972 -0.32647 +H 5.09377 3.15459 1.16029 + +15 +-1578.73 +C 0.72603 0.37821 0.22667 +C 2.05157 0.02283 -0.36661 +C 3.22798 0.42680 0.13820 +C 4.53052 0.09669 -0.40967 +C 4.79683 0.03529 -1.72442 +C 5.67349 -0.11092 0.53666 +O 6.83000 -0.31385 0.18729 +H 0.17738 -0.53267 0.48379 +H 0.13370 0.94415 -0.49855 +H 0.82634 0.98320 1.13299 +H 2.01849 -0.60454 -1.25501 +H 3.23762 1.04064 1.03809 +H 4.03502 0.21358 -2.47559 +H 5.79591 -0.18911 -2.09034 +H 5.40137 -0.06506 1.60503 + +19 +-1852.14 +C 0.75902 0.62904 -0.34231 +C 2.18799 0.68689 0.09187 +C 3.18262 1.18069 -0.66178 +C 4.63156 1.22981 -0.21929 +C 5.48211 0.38350 -1.16564 +C 5.14818 2.67710 -0.18464 +O 4.52537 3.42035 0.86099 +H 0.41540 -0.40994 -0.35447 +H 0.61291 1.04922 -1.34227 +H 0.13409 1.19048 0.35865 +H 2.40329 0.29086 1.08266 +H 2.96082 1.56958 -1.65494 +H 4.71403 0.81070 0.79156 +H 5.45130 0.77080 -2.19093 +H 5.13148 -0.65484 -1.18735 +H 6.52866 0.37351 -0.84182 +H 4.96946 3.19792 -1.13208 +H 6.22625 2.69449 0.00856 +H 3.56308 3.32298 0.74691 + +19 +-1854.7 +C 0.88230 0.95993 -1.04519 +C 2.36677 0.78223 -1.07092 +C 3.19256 1.27227 -0.13004 +C 4.69669 1.14954 -0.06492 +C 5.10595 0.44721 1.23160 +C 5.35668 0.45629 -1.26067 +O 5.20586 2.48323 -0.00583 +H 0.55451 1.48061 -1.95023 +H 0.54760 1.53849 -0.17861 +H 0.39127 -0.01758 -1.01342 +H 2.75655 0.21608 -1.91260 +H 2.75461 1.83152 0.69736 +H 4.71772 0.97665 2.10992 +H 6.19671 0.43541 1.34128 +H 4.74413 -0.58631 1.26406 +H 5.12699 0.97678 -2.19824 +H 5.04108 -0.58865 -1.35365 +H 6.44898 0.47577 -1.16469 +H 4.85860 2.95174 -0.78431 + +17 +-1719.99 +C 1.00201 1.74027 -1.38879 +C 2.22260 1.41581 -0.58893 +C 3.47653 1.61616 -1.02204 +C 4.70873 1.28196 -0.22047 +C 5.58669 0.27820 -0.95993 +C 5.44494 2.58349 0.05244 +O 6.53686 2.88403 -0.42163 +H 0.40830 0.83457 -1.54547 +H 1.24899 2.16037 -2.36893 +H 0.38634 2.46714 -0.85057 +H 2.04647 0.98428 0.39495 +H 3.64158 2.04278 -2.01216 +H 4.44157 0.86100 0.75685 +H 5.90881 0.66208 -1.93444 +H 5.05063 -0.66213 -1.12712 +H 6.48919 0.05421 -0.38126 +H 4.92563 3.27940 0.73551 + +17 +-1749.39 +C 2.79195 -1.29861 1.16500 +C 2.63754 -0.41578 -0.04200 +C 1.98916 -0.83639 -1.14053 +C 3.20868 0.98290 0.05650 +C 4.74036 1.00649 0.07103 +C 5.24899 2.38604 0.14702 +C 5.66690 3.50985 0.21234 +H 3.84593 -1.53724 1.33642 +H 2.25232 -2.24504 1.05216 +H 2.39735 -0.79841 2.05532 +H 1.56556 -1.83444 -1.20448 +H 1.86228 -0.19518 -2.00791 +H 2.81568 1.46283 0.96265 +H 2.84799 1.59587 -0.78098 +H 5.13025 0.52283 -0.83267 +H 5.12228 0.43933 0.92769 +H 6.03823 4.50708 0.27124 + +15 +-1554. +C 0.94349 -0.03744 0.00726 +C 2.43612 -0.00277 0.00901 +C 3.13902 1.13799 0.00000 +C 4.54502 1.13799 0.00000 +C 5.73518 1.13799 0.00000 +C 7.17918 1.13799 0.00000 +O 7.67019 2.47144 -0.04145 +H 0.59451 -1.07446 -0.03806 +H 0.53937 0.48831 -0.86377 +H 0.54180 0.41118 0.92138 +H 2.95035 -0.96109 0.01840 +H 2.63023 2.09781 -0.00597 +H 7.57829 0.60147 -0.86610 +H 7.57641 0.66172 0.90101 +H 7.20325 2.91678 -0.76877 + +13 +-1423.32 +C 0.93999 -0.02957 0.00569 +C 2.43319 -0.00120 0.00629 +C 3.13902 1.13799 0.00000 +C 4.54502 1.13799 0.00000 +C 5.73518 1.13799 0.00000 +C 7.17499 1.15092 -0.00000 +O 7.79579 2.20395 -0.00001 +H 0.58700 -1.06556 -0.01727 +H 0.53885 0.47936 -0.87621 +H 0.54058 0.43998 0.90986 +H 2.94256 -0.96223 0.01173 +H 2.63140 2.09898 -0.00484 +H 7.66162 0.16317 -0.00001 + +19 +-1853.99 +C 0.74915 0.54535 0.67360 +C 2.23400 0.68529 0.77145 +C 2.99727 1.27983 -0.15762 +C 4.49818 1.40467 -0.05421 +C 5.01713 2.85091 0.03745 +C 4.64485 3.72057 -1.15579 +O 4.55511 3.47575 1.23430 +H 0.47555 -0.51350 0.63831 +H 0.34533 1.03453 -0.21857 +H 0.27513 0.99449 1.55167 +H 2.69482 0.26500 1.66393 +H 2.53303 1.68229 -1.05592 +H 4.94196 0.91476 -0.92976 +H 4.84862 0.85557 0.82937 +H 6.11010 2.81470 0.10743 +H 3.56501 3.89564 -1.20944 +H 4.97979 3.27049 -2.09583 +H 5.11003 4.70834 -1.06031 +H 3.58521 3.38925 1.25153 + +17 +-1726.39 +C 0.68501 1.15748 1.07537 +C 2.17991 1.13999 1.08325 +C 2.93577 1.49453 0.03227 +C 4.43478 1.47705 0.02705 +C 4.95696 2.87928 -0.22895 +C 5.24845 3.73148 0.97823 +O 5.08786 3.32276 -1.37160 +H 0.29982 0.14840 1.25086 +H 0.27988 1.51762 0.12442 +H 0.31624 1.81066 1.87202 +H 2.64929 0.81094 2.00791 +H 2.45889 1.81506 -0.89391 +H 4.79963 0.82048 -0.77020 +H 4.85300 1.10264 0.96760 +H 4.33058 3.88938 1.54943 +H 5.63831 4.70169 0.65765 +H 6.00126 3.24079 1.60015 + +17 +-1719.92 +C 0.51437 1.59854 0.39529 +C 1.96571 1.40000 0.68969 +C 2.94749 1.60368 -0.20274 +C 4.40543 1.38767 0.09488 +C 5.19892 2.67944 -0.06543 +C 6.66485 2.48760 0.23109 +O 7.18100 1.42003 0.54636 +H -0.02402 0.65417 0.52157 +H 0.34352 1.95591 -0.62517 +H 0.09070 2.33170 1.08853 +H 2.20879 1.06338 1.69535 +H 2.69859 1.92625 -1.21184 +H 4.79146 0.62356 -0.59109 +H 4.54127 0.99119 1.10903 +H 4.82367 3.45158 0.61533 +H 5.11786 3.06058 -1.08982 +H 7.28042 3.39903 0.14132 + +19 +-1849.99 +C 3.14724 -2.02868 -0.47046 +C 2.73184 -0.77239 0.24382 +C 1.79967 -0.79427 1.21108 +C 3.37677 0.51934 -0.20675 +C 4.88321 0.55514 0.04847 +C 5.48245 1.89492 -0.36133 +O 6.88969 1.87877 -0.15923 +H 3.07049 -1.89425 -1.55454 +H 2.51621 -2.88206 -0.19945 +H 4.18065 -2.28875 -0.22235 +H 1.32532 -1.72085 1.52180 +H 1.48190 0.11079 1.71861 +H 2.90947 1.37075 0.30360 +H 3.17792 0.65778 -1.27612 +H 5.39239 -0.24398 -0.50556 +H 5.09881 0.36809 1.10881 +H 5.05762 2.71682 0.22316 +H 5.29802 2.09578 -1.42099 +H 7.04858 1.70147 0.78393 + +17 +-1712.54 +C 4.37190 -1.30096 1.02565 +C 3.21852 -0.46309 0.54528 +C 1.96426 -0.94447 0.57580 +C 3.46318 0.88183 0.04393 +C 4.65980 1.48562 -0.04588 +C 4.85752 2.86993 -0.56981 +O 5.45282 3.65353 0.45122 +H 4.88517 -0.81319 1.86237 +H 5.09346 -1.46937 0.21775 +H 4.04491 -2.28643 1.37751 +H 1.75144 -1.94406 0.94458 +H 1.11137 -0.36477 0.23607 +H 2.58228 1.43389 -0.28392 +H 5.56884 0.97693 0.26128 +H 3.91956 3.34539 -0.87310 +H 5.53045 2.85488 -1.43200 +H 4.89337 3.55723 1.24106 + +15 +-1586.18 +C 0.98538 -0.18701 0.16861 +C 2.45121 -0.28790 -0.16130 +C 2.99680 -1.46927 -0.49745 +C 3.28394 0.90720 -0.11658 +C 2.86392 2.13784 0.21089 +C 3.81513 3.26664 0.21626 +O 3.45689 4.39877 0.51570 +H 0.47927 0.49807 -0.52004 +H 0.84237 0.17126 1.19369 +H 0.48082 -1.15644 0.09037 +H 2.39972 -2.37555 -0.53906 +H 4.04961 -1.57634 -0.74075 +H 4.33236 0.75903 -0.37547 +H 1.84502 2.38227 0.48306 +H 4.85635 3.03480 -0.06206 + +17 +-1706.13 +C 2.71441 -1.11554 1.11530 +C 2.41234 -0.12880 0.02195 +C 1.52817 -0.40359 -0.95188 +C 3.12398 1.14632 0.06200 +C 2.45748 2.31335 0.10865 +C 4.63189 1.09982 0.01136 +O 5.15883 0.89177 1.31588 +H 3.74626 -1.47612 1.04597 +H 2.05784 -1.99150 1.06436 +H 2.56801 -0.65645 2.09973 +H 1.00021 -1.35172 -0.98560 +H 1.31535 0.30263 -1.74864 +H 1.37183 2.34828 0.14222 +H 2.97937 3.26464 0.12570 +H 5.04683 2.03788 -0.37366 +H 4.98638 0.29703 -0.64389 +H 4.65511 1.47018 1.91413 + +15 +-1576.73 +C 1.08423 0.00178 -0.11892 +C 2.57738 -0.09332 0.04133 +C 3.19519 -1.27358 0.21871 +C 3.32187 1.15645 -0.02496 +C 4.28434 1.37744 -0.93439 +C 3.01851 2.25130 0.94968 +O 3.53184 3.36414 0.91581 +H 0.63369 0.55960 0.70881 +H 0.61398 -0.98717 -0.14115 +H 0.82994 0.50624 -1.05766 +H 2.63944 -2.20537 0.25814 +H 4.27397 -1.34445 0.33132 +H 4.55102 0.63084 -1.67582 +H 4.82926 2.31778 -0.96837 +H 2.28543 1.98769 1.73040 + +15 +-1613.54 +C 0.85682 0.35715 -0.27712 +C 2.30856 0.08728 0.01512 +C 2.83693 -1.10950 0.33644 +C 2.13800 -2.37086 0.43689 +C 2.74847 -3.51072 0.78378 +C 3.19846 1.20806 -0.04534 +C 3.94056 2.15047 -0.09669 +H 0.51605 1.24044 0.27538 +H 0.19422 -0.46305 0.00757 +H 0.71784 0.54965 -1.34635 +H 3.90887 -1.15913 0.53557 +H 1.07556 -2.40461 0.21545 +H 3.80779 -3.55439 1.01558 +H 2.18830 -4.43904 0.84365 +H 4.59936 2.98617 -0.14171 + +19 +-1852.6 +C 2.46977 -0.79821 1.41784 +C 2.45518 -0.03182 0.11466 +C 1.88568 -0.59563 -0.96710 +C 3.11416 1.34907 0.12968 +C 3.18578 2.05127 -1.23529 +C 2.43017 2.29021 1.12852 +O 4.46563 1.17242 0.56540 +H 3.48995 -0.89509 1.80205 +H 2.07240 -1.81285 1.30220 +H 1.85608 -0.29490 2.17084 +H 1.43388 -1.58300 -0.91804 +H 1.83893 -0.10405 -1.93282 +H 3.72966 1.44301 -1.96775 +H 3.74268 2.99300 -1.15778 +H 2.19052 2.27735 -1.63273 +H 2.51831 1.92354 2.15724 +H 1.36884 2.42567 0.89446 +H 2.91109 3.27586 1.12621 +H 4.85488 0.48775 -0.00538 + +15 +-1553.34 +C 0.96783 -0.00266 0.00080 +C 2.46882 -0.01526 0.00161 +C 3.15328 -1.16904 0.00960 +C 3.18500 1.21763 0.00000 +C 3.78008 2.24834 0.00000 +C 4.50208 3.49888 0.00000 +O 3.60070 4.58611 -0.16351 +H 0.57494 1.01869 0.04760 +H 0.57579 -0.54661 0.86659 +H 0.57992 -0.46583 -0.91242 +H 2.64224 -2.12661 0.01330 +H 4.23921 -1.18821 0.01325 +H 5.23294 3.53774 -0.81335 +H 5.03996 3.64704 0.94082 +H 3.04135 4.37004 -0.92883 + +13 +-1422.17 +C 0.98010 0.02805 -0.00659 +C 2.48103 -0.00101 -0.00274 +C 3.15244 -1.16231 0.00466 +C 3.21121 1.22374 -0.00383 +C 3.82644 2.25592 -0.00321 +C 4.57445 3.48543 -0.00145 +O 4.00772 4.56885 -0.00066 +H 0.59769 1.05419 0.01985 +H 0.58135 -0.49548 0.86889 +H 0.58815 -0.44856 -0.91139 +H 2.62936 -2.11363 0.00637 +H 4.23809 -1.19685 0.00835 +H 5.67035 3.37668 -0.00071 + +17 +-1726.17 +C 2.46238 -1.12975 2.24438 +C 3.21656 -1.24345 0.94765 +C 3.49981 -2.43760 0.40044 +C 3.60539 0.05133 0.27917 +C 4.58317 0.85114 1.12662 +C 5.95691 0.26985 1.33906 +O 4.26381 1.93154 1.62765 +H 3.08981 -0.66976 3.01448 +H 2.14326 -2.10834 2.61954 +H 1.56529 -0.51686 2.11138 +H 3.20391 -3.36733 0.87903 +H 4.02751 -2.52393 -0.54722 +H 2.71128 0.66075 0.10473 +H 4.06908 -0.11316 -0.70055 +H 6.41372 0.04122 0.37372 +H 5.88937 -0.63275 1.95019 +H 6.58555 0.99893 1.85826 + +17 +-1719.69 +C 3.13748 -1.72156 -1.21915 +C 2.88142 -0.85954 -0.01512 +C 2.24506 -1.33920 1.06677 +C 3.32956 0.58416 -0.09327 +C 4.84732 0.72727 -0.15893 +C 5.28350 2.17097 -0.17065 +O 4.52235 3.13236 -0.14221 +H 2.72872 -1.25011 -2.11844 +H 2.67275 -2.70856 -1.12325 +H 4.21140 -1.87492 -1.36177 +H 1.90482 -2.36963 1.11745 +H 2.03806 -0.71397 1.93087 +H 2.95145 1.14451 0.77240 +H 2.86946 1.05197 -0.97308 +H 5.24633 0.26438 -1.06789 +H 5.32002 0.24709 0.70497 +H 6.37534 2.32581 -0.21390 + +17 +-1710.01 +C 1.18228 0.04313 -0.08809 +C 2.68492 -0.05614 0.04455 +C 3.27540 -1.38649 0.11594 +C 2.61191 -2.55009 0.07232 +C 3.41208 1.07952 0.09399 +C 4.89042 1.26197 0.21283 +O 5.15241 1.96347 1.41913 +H 0.83672 1.08258 -0.12879 +H 0.68515 -0.42573 0.76838 +H 0.84111 -0.44388 -1.00836 +H 4.35525 -1.45503 0.21417 +H 1.53426 -2.61666 -0.02436 +H 3.15371 -3.48958 0.13354 +H 2.88131 2.03013 0.03279 +H 5.25678 1.86822 -0.62128 +H 5.46336 0.33349 0.22481 +H 4.73874 1.44833 2.13326 + +15 +-1582.93 +C 1.30399 0.14461 0.26984 +C 2.79038 0.12197 -0.00914 +C 3.47951 -1.15887 0.10478 +C 2.92098 -2.32879 0.44670 +C 3.39243 1.28048 -0.34351 +C 4.82151 1.49245 -0.66036 +O 5.24954 2.61112 -0.92448 +H 0.87362 1.14502 0.14686 +H 1.09766 -0.16863 1.29914 +H 0.76971 -0.51905 -0.41889 +H 4.54614 -1.18713 -0.10059 +H 1.86774 -2.44222 0.67945 +H 3.52833 -3.22831 0.50351 +H 2.81732 2.20139 -0.40401 +H 5.47916 0.61277 -0.65169 + +17 +-1723.22 +C 1.02972 -0.12128 -0.08504 +C 2.51910 0.08324 -0.34228 +C 2.95490 -0.58251 -1.62239 +C 3.87861 -1.54992 -1.69738 +C 2.83024 1.57703 -0.43989 +C 3.92709 2.09691 0.45334 +O 2.23572 2.32734 -1.21577 +H 0.72233 0.39752 0.82914 +H 0.79438 -1.18468 0.03284 +H 0.41703 0.27126 -0.90540 +H 3.07297 -0.32836 0.51002 +H 2.48077 -0.23503 -2.54085 +H 4.38371 -1.93443 -0.81676 +H 4.14599 -1.98421 -2.65616 +H 3.66726 1.90912 1.49759 +H 4.04031 3.17462 0.30822 +H 4.86946 1.60409 0.20250 + +21 +-1992.09 +C 3.63642 -1.39042 1.91789 +C 2.97331 -0.94035 0.61522 +C 1.45114 -1.02576 0.75560 +C 3.37946 0.48889 0.21062 +C 4.87374 0.64263 -0.07485 +C 5.20796 2.04964 -0.55548 +O 6.60179 2.15228 -0.81489 +H 4.72095 -1.47766 1.80314 +H 3.26459 -2.37426 2.22384 +H 3.43384 -0.68510 2.73079 +H 3.27667 -1.63167 -0.18130 +H 1.08592 -0.35326 1.53933 +H 1.13960 -2.04424 1.01063 +H 0.95764 -0.75264 -0.18305 +H 3.08542 1.19314 0.99950 +H 2.81837 0.77394 -0.68888 +H 5.19352 -0.08479 -0.83084 +H 5.46496 0.42776 0.82238 +H 4.93859 2.80117 0.19388 +H 4.67486 2.28289 -1.48238 +H 7.06862 1.96339 0.01698 + +19 +-1853.59 +C 0.60673 0.44646 -0.15187 +C 1.93707 -0.26073 -0.12250 +C 1.84482 -1.75762 -0.23855 +C 3.08439 0.43773 -0.00763 +C 4.49539 -0.09737 -0.00186 +C 5.22027 0.21139 1.30898 +O 4.67193 -0.53678 2.38905 +H 0.71191 1.53466 -0.08626 +H -0.01348 0.12207 0.69083 +H 0.07694 0.21845 -1.08283 +H 1.01325 -2.13726 0.36620 +H 2.74225 -2.27146 0.11374 +H 1.66723 -2.04260 -1.28081 +H 3.02203 1.52410 0.06343 +H 5.03690 0.37736 -0.82850 +H 4.52031 -1.17487 -0.18470 +H 5.16990 1.27666 1.55933 +H 6.27603 -0.06466 1.22167 +H 3.71376 -0.36207 2.39853 + +13 +-1455.46 +C 0.93878 0.08715 -0.00604 +C 2.44117 0.00191 -0.00213 +C 3.11270 -1.16391 0.00216 +C 2.47335 -2.43488 0.00144 +C 1.93733 -3.50885 0.00061 +C 3.19292 1.21825 -0.00196 +C 3.81841 2.24269 -0.00141 +H 0.59750 1.12822 0.01092 +H 0.51764 -0.40683 0.87610 +H 0.52540 -0.37663 -0.90799 +H 4.20009 -1.16751 0.00556 +H 1.45967 -4.46090 -0.00014 +H 4.37171 3.15291 -0.00079 + +19 +-1850.96 +C 0.94586 -0.12803 0.15994 +C 2.45078 -0.05886 0.05195 +C 3.08624 -1.42930 0.05285 +C 3.15106 1.09965 -0.03414 +C 2.51009 2.46432 -0.13222 +C 4.66062 1.17534 -0.03076 +O 5.11820 1.39659 -1.35535 +H 0.48732 0.81261 0.47459 +H 0.65607 -0.87113 0.91190 +H 0.51178 -0.42481 -0.80032 +H 2.52722 -2.10322 -0.60668 +H 3.07410 -1.85015 1.06358 +H 4.11529 -1.43303 -0.31336 +H 1.45951 2.43177 -0.43043 +H 3.01831 3.07180 -0.89028 +H 2.58359 2.98484 0.82831 +H 5.14297 0.27652 0.36204 +H 5.00199 2.00544 0.59803 +H 4.62420 0.78136 -1.92357 + +17 +-1725.26 +C 0.97209 -0.12000 -0.14473 +C 2.47482 -0.01085 -0.03099 +C 3.14490 -1.36526 -0.01199 +C 3.13199 1.17173 0.04215 +C 2.49491 2.53332 0.11801 +C 4.62936 1.22514 0.04174 +O 5.25633 2.27184 0.16540 +H 0.48165 0.81710 -0.41541 +H 0.54756 -0.47127 0.80125 +H 0.70769 -0.83889 -0.92863 +H 2.48273 -2.11683 0.43346 +H 4.05507 -1.37834 0.59378 +H 3.38262 -1.68463 -1.03146 +H 1.42617 2.50136 0.34070 +H 2.63056 3.06761 -0.82812 +H 2.94888 3.12768 0.91912 +H 5.15913 0.27265 -0.10081 + +17 +-1727.5 +C 0.86669 0.11755 -0.17623 +C 2.34142 -0.13369 0.01077 +C 2.69566 -1.57833 0.22236 +C 3.20207 0.90243 0.02004 +C 4.68520 0.87377 0.14892 +C 5.48213 -0.20222 -0.53800 +O 5.23855 1.78268 0.76756 +H 0.64115 1.17701 -0.33780 +H 0.30951 -0.20980 0.70764 +H 0.49763 -0.43574 -1.04609 +H 1.97225 -2.05196 0.89525 +H 3.67449 -1.71167 0.68756 +H 2.67938 -2.11639 -0.73038 +H 2.82618 1.92123 -0.05465 +H 4.90069 -0.68946 -1.32442 +H 5.81597 -0.93969 0.19527 +H 6.35384 0.25591 -1.01496 + +17 +-1721.19 +C 0.82814 0.16876 0.15426 +C 2.27236 -0.25086 0.04180 +C 2.47995 -1.74049 0.05407 +C 3.24515 0.67568 -0.06296 +C 4.72344 0.46085 -0.19916 +C 5.40610 1.02969 1.02051 +O 5.95403 2.12815 1.04315 +H 0.70921 1.25744 0.15057 +H 0.39506 -0.20862 1.08642 +H 0.25119 -0.23174 -0.68567 +H 2.00061 -2.19311 -0.82044 +H 2.03305 -2.17492 0.95479 +H 3.53134 -2.03418 0.04442 +H 2.95567 1.72870 -0.06729 +H 5.09008 0.98744 -1.08668 +H 5.01843 -0.58550 -0.29713 +H 5.35625 0.40454 1.92903 + +17 +-1715.78 +C 0.90619 0.04456 0.12961 +C 2.44016 0.00962 0.06272 +C 2.98106 -0.65150 1.33841 +C 3.01313 -0.69937 -1.15305 +C 2.33967 -1.29788 -2.14557 +C 2.94127 1.45209 -0.02276 +O 4.02061 1.84208 0.41678 +H 0.47176 0.52754 -0.75376 +H 0.56540 0.61586 1.00151 +H 0.48391 -0.96377 0.20724 +H 2.66533 -0.10059 2.23226 +H 4.07738 -0.67946 1.35021 +H 2.62244 -1.68297 1.43406 +H 4.10416 -0.71134 -1.21172 +H 1.25666 -1.34505 -2.18023 +H 2.87614 -1.77194 -2.96348 +H 2.29700 2.14841 -0.58873 + +21 +-1991.66 +C 0.92588 -0.06333 -0.01955 +C 2.46248 -0.12513 -0.00948 +C 2.91430 -0.88500 1.25293 +C 2.94657 -0.90067 -1.24621 +C 3.07792 1.29682 0.03421 +C 2.73305 2.20911 -1.14038 +O 3.37776 3.46658 -0.96887 +H 0.54420 0.38828 -0.94071 +H 0.54923 0.52311 0.82538 +H 0.49167 -1.06687 0.05236 +H 2.58012 -0.37421 2.16262 +H 4.00598 -0.96587 1.29618 +H 2.50477 -1.90097 1.27295 +H 2.57994 -0.45276 -2.17522 +H 2.59041 -1.93678 -1.22447 +H 4.04062 -0.92629 -1.29238 +H 4.17197 1.22177 0.10211 +H 2.77253 1.79832 0.96296 +H 1.65741 2.39067 -1.21534 +H 3.08252 1.79079 -2.08780 +H 3.04805 3.85412 -0.14005 + +19 +-1861.22 +C 0.89754 -0.13825 -0.08298 +C 2.43176 -0.23084 -0.03514 +C 2.83945 -0.87542 1.30347 +C 2.92636 -1.12781 -1.18234 +C 3.08074 1.16800 -0.11351 +C 2.80713 1.90031 -1.40475 +O 3.68860 2.22001 -2.19686 +H 0.54306 0.23988 -1.04743 +H 0.51722 0.52703 0.70024 +H 0.43896 -1.12271 0.06625 +H 2.50123 -0.27083 2.15274 +H 3.92808 -0.97764 1.37887 +H 2.40415 -1.87531 1.41257 +H 2.61621 -0.74185 -2.15941 +H 2.52455 -2.14340 -1.08997 +H 4.01970 -1.20182 -1.18262 +H 4.16923 1.08765 -0.00115 +H 2.72048 1.80759 0.70120 +H 1.75459 2.16444 -1.59953 + +19 +-1850.48 +C 0.88811 -0.24917 0.07597 +C 2.41100 -0.15833 -0.01480 +C 2.94029 -1.08327 -1.11026 +C 2.83385 1.26457 -0.28624 +C 3.63113 1.97512 0.52993 +C 4.06492 3.37985 0.27298 +O 3.60913 4.19022 1.34360 +H 0.50330 0.39735 0.87271 +H 0.57426 -1.27486 0.29850 +H 0.40926 0.05222 -0.86277 +H 2.82725 -0.49505 0.94316 +H 2.54493 -0.80981 -2.09515 +H 2.65615 -2.12211 -0.91066 +H 4.03417 -1.04152 -1.16349 +H 2.46259 1.71903 -1.20326 +H 4.01128 1.52399 1.44441 +H 3.66409 3.77970 -0.66373 +H 5.15684 3.43785 0.23350 +H 2.65320 4.03142 1.42444 + +17 +-1724.08 +C 0.84981 -0.44081 0.01468 +C 2.31618 -0.01757 -0.06864 +C 3.08523 -0.92739 -1.02671 +C 2.41759 1.42040 -0.51751 +C 2.92670 2.39537 0.24954 +C 2.99456 3.78514 -0.24456 +O 3.44846 4.68581 0.44928 +H 0.29924 0.19219 0.71913 +H 0.76549 -1.47639 0.36132 +H 0.35398 -0.37066 -0.95977 +H 2.75829 -0.12768 0.92994 +H 2.67512 -0.88191 -2.04171 +H 3.03737 -1.96929 -0.69175 +H 4.14123 -0.64114 -1.07676 +H 2.04735 1.64403 -1.51678 +H 3.30433 2.22608 1.25142 +H 2.61541 3.96187 -1.26474 + +19 +-1848.59 +C 1.00479 -0.31542 0.24777 +C 2.41434 0.10898 -0.18369 +C 2.98295 -0.91572 -1.16960 +C 2.50507 1.51870 -0.76384 +C 1.48732 2.14655 -1.38075 +C 3.84145 2.20431 -0.61025 +O 4.08614 2.45092 0.76632 +H 0.56447 0.41928 0.93064 +H 1.04125 -1.27516 0.77543 +H 0.33290 -0.43935 -0.60821 +H 3.02870 0.07759 0.72590 +H 2.41012 -0.93117 -2.10377 +H 2.95351 -1.92353 -0.74101 +H 4.02645 -0.69580 -1.41852 +H 0.51738 1.68155 -1.52149 +H 1.59833 3.15040 -1.78127 +H 3.87568 3.16454 -1.13594 +H 4.65131 1.58431 -1.00545 +H 3.27280 2.84425 1.12590 + +17 +-1771.02 +C 1.06491 0.06204 -0.00513 +C 2.56265 -0.13881 0.04404 +C 3.05745 -1.51234 0.03355 +C 2.31187 -2.62574 -0.01619 +C 3.35908 0.95042 0.09707 +C 4.80407 1.00412 0.14670 +C 5.48377 2.15549 0.21981 +H 0.78606 1.12149 0.00419 +H 0.58328 -0.40285 0.86171 +H 0.64599 -0.37008 -0.92020 +H 4.13432 -1.65773 0.07161 +H 1.22911 -2.61372 -0.05584 +H 2.78993 -3.60052 -0.01748 +H 2.87638 1.92922 0.10399 +H 5.36960 0.07880 0.12221 +H 4.98938 3.12131 0.24892 +H 6.56883 2.15176 0.25419 + +17 +-1722.12 +C 1.39277 -0.18861 0.68364 +C 2.42347 0.14858 -0.40065 +C 2.76843 -1.11063 -1.20031 +C 2.00021 1.26589 -1.33385 +C 0.73952 1.60561 -1.65285 +C 3.08495 2.09063 -1.94153 +O 4.27431 1.88805 -1.72970 +H 1.11378 0.70497 1.25269 +H 1.80820 -0.91444 1.39178 +H 0.48203 -0.62753 0.26196 +H 3.32703 0.46933 0.13440 +H 1.89614 -1.48921 -1.74550 +H 3.12032 -1.90747 -0.53596 +H 3.56158 -0.91487 -1.93003 +H -0.11243 1.06090 -1.25810 +H 0.50740 2.42688 -2.32406 +H 2.75479 2.90793 -2.60520 + +21 +-1990.67 +C 3.19548 -0.74496 1.62241 +C 2.73601 -0.11033 0.30673 +C 1.22391 -0.30560 0.14622 +C 3.14928 1.37953 0.14354 +C 2.55440 2.30626 1.21072 +C 4.67882 1.53387 0.08735 +O 5.04707 2.87716 -0.19675 +H 4.28436 -0.71951 1.72165 +H 2.89405 -1.79767 1.66596 +H 2.75892 -0.24203 2.49128 +H 3.21326 -0.67198 -0.50843 +H 0.66541 0.13126 0.97969 +H 0.97754 -1.37221 0.11028 +H 0.86721 0.14832 -0.78398 +H 2.75397 1.72861 -0.82068 +H 2.93691 2.07235 2.20889 +H 1.46246 2.24133 1.23644 +H 2.80214 3.35237 0.99953 +H 5.10629 0.89669 -0.69318 +H 5.14514 1.26395 1.03901 +H 4.61409 3.13396 -1.02854 + +21 +-1995.55 +C 0.90929 -0.06940 -0.01963 +C 2.43767 0.02957 -0.05413 +C 2.97012 -0.78859 -1.23978 +C 2.97727 1.49053 -0.03900 +C 2.58191 2.30526 -1.27446 +C 2.54579 2.24501 1.22564 +O 4.41048 1.44377 -0.02411 +H 0.49479 0.41276 0.87014 +H 0.59418 -1.11876 0.00885 +H 0.45320 0.38647 -0.90368 +H 2.81829 -0.46939 0.84873 +H 2.57915 -0.42125 -2.19364 +H 2.67019 -1.83818 -1.14460 +H 4.06351 -0.76572 -1.28396 +H 2.96925 1.85432 -2.19379 +H 3.02109 3.30941 -1.22910 +H 1.49734 2.41672 -1.36668 +H 2.80815 1.67849 2.12627 +H 1.47026 2.44618 1.24172 +H 3.07114 3.20436 1.30301 +H 4.68564 0.95112 0.76786 + +19 +-1860.2 +C 1.15602 -0.30804 0.39651 +C 2.51408 -0.09863 -0.28174 +C 2.81837 -1.27844 -1.20863 +C 2.60469 1.27831 -0.98116 +C 4.02304 1.59763 -1.45457 +C 1.61437 1.40632 -2.12809 +O 1.92443 1.56367 -3.30456 +H 0.91406 0.53178 1.05669 +H 1.16915 -1.21703 1.00862 +H 0.34718 -0.41546 -0.33355 +H 3.26778 -0.10995 0.51736 +H 2.11147 -1.33123 -2.04330 +H 2.75471 -2.22502 -0.65961 +H 3.83010 -1.21288 -1.62062 +H 2.32436 2.05499 -0.25674 +H 4.34640 0.93472 -2.26399 +H 4.74006 1.51138 -0.63135 +H 4.07746 2.62297 -1.83900 +H 0.54889 1.36804 -1.83999 + +17 +-1694.24 +C 0.99296 -0.03078 0.01260 +C 2.52000 0.00000 0.00000 +C 3.05997 -0.76380 -1.20950 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +C 3.88132 3.84424 0.00000 +O 2.83192 4.71395 -0.39748 +H 0.59698 0.48892 0.89293 +H 0.62371 -1.06182 0.03865 +H 0.57299 0.45667 -0.87540 +H 2.87590 -0.50650 0.90570 +H 2.73039 -0.30831 -2.15071 +H 2.71525 -1.80304 -1.19762 +H 4.15341 -0.77213 -1.21046 +H 4.70941 3.95964 -0.70670 +H 4.22777 4.14856 0.99187 +H 3.24065 5.56808 -0.61128 + +15 +-1564.2 +C 0.99249 -0.02982 0.01018 +C 2.52000 0.00000 0.00000 +C 3.05888 -0.76249 -1.20925 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +C 3.92696 3.82452 -0.00061 +O 3.18518 4.79469 -0.00097 +H 0.59583 0.48842 0.89075 +H 0.62276 -1.06054 0.03341 +H 0.57471 0.45975 -0.87733 +H 2.87476 -0.50705 0.90578 +H 2.73127 -0.30663 -2.15091 +H 2.71485 -1.80230 -1.19928 +H 4.15486 -0.77215 -1.21055 +H 5.02596 3.90223 -0.00076 + +21 +-1995.12 +C 1.87136 -0.93357 0.44433 +C 3.32123 -0.44830 0.35772 +C 4.08574 -1.29021 -0.66532 +C 3.34780 1.05650 0.01529 +C 4.74770 1.68274 0.01639 +C 4.68934 3.17116 -0.30255 +O 5.35959 1.51228 1.29114 +H 1.31831 -0.37265 1.20468 +H 1.83150 -1.99288 0.71816 +H 1.35342 -0.81078 -0.51259 +H 3.78196 -0.60077 1.34178 +H 3.71246 -1.11669 -1.67990 +H 3.98141 -2.35779 -0.44511 +H 5.15514 -1.06078 -0.65031 +H 2.72944 1.58041 0.75690 +H 2.87692 1.21876 -0.96290 +H 5.38725 1.19492 -0.72469 +H 4.09191 3.71180 0.44071 +H 4.25962 3.34884 -1.29358 +H 5.69433 3.60707 -0.27447 +H 4.79717 1.94917 1.95358 + +19 +-1869.34 +C 0.89806 -0.03085 0.03211 +C 2.40599 -0.15237 -0.20223 +C 2.66365 -0.97011 -1.46970 +C 3.03614 1.24615 -0.29262 +C 4.55178 1.25258 -0.17604 +C 5.21993 2.59690 -0.31398 +O 5.21215 0.24446 0.06878 +H 0.69067 0.51820 0.95646 +H 0.43733 -1.02011 0.12244 +H 0.40887 0.49736 -0.79348 +H 2.83653 -0.69280 0.64983 +H 2.26333 -0.46730 -2.35674 +H 2.18758 -1.95500 -1.39840 +H 3.73407 -1.13479 -1.63005 +H 2.66045 1.87248 0.52577 +H 2.76122 1.72441 -1.23951 +H 4.85701 3.10112 -1.21400 +H 6.30208 2.46451 -0.40390 +H 5.00234 3.20301 0.56959 + +19 +-1861.9 +C 0.87781 -0.47006 0.44032 +C 2.34426 -0.36102 0.01536 +C 2.74665 -1.60827 -0.77339 +C 2.55935 0.93574 -0.78563 +C 4.01860 1.18859 -1.15881 +C 4.21660 2.51463 -1.85517 +O 3.31903 3.30798 -2.11694 +H 0.58396 0.39120 1.04947 +H 0.71108 -1.37246 1.03824 +H 0.21399 -0.51271 -0.42983 +H 2.95610 -0.31843 0.92513 +H 2.22000 -1.65871 -1.73234 +H 2.51024 -2.51751 -0.20989 +H 3.82232 -1.62337 -0.97279 +H 2.19378 1.78392 -0.19208 +H 1.94816 0.91613 -1.69799 +H 4.39003 0.41509 -1.83863 +H 4.64748 1.19118 -0.26183 +H 5.25992 2.74033 -2.13410 + +15 +-1566.1 +C 0.98710 -0.15804 0.00636 +C 2.50713 -0.04589 0.02003 +C 3.09855 -0.73002 -1.14638 +C 3.57703 -1.29719 -2.09109 +C 2.90877 1.42113 0.10776 +C 2.96096 2.23621 -1.16154 +O 3.12343 1.95419 1.20023 +H 0.54996 0.35075 0.87251 +H 0.67052 -1.20674 0.03380 +H 0.55541 0.29455 -0.89383 +H 2.88724 -0.53326 0.92690 +H 4.00238 -1.80497 -2.92675 +H 2.03130 2.12019 -1.72291 +H 3.81543 1.92932 -1.76937 +H 3.07831 3.29465 -0.90849 + +15 +-1614.34 +C 0.85834 0.21773 -0.16963 +C 2.35923 0.05545 -0.19934 +C 2.89703 -1.28100 -0.44528 +C 2.18841 -2.39785 -0.65107 +C 3.13902 1.13799 0.00000 +C 4.54502 1.13799 0.00000 +C 5.73518 1.13799 0.00000 +H 0.55753 1.25400 0.02117 +H 0.41760 -0.39541 0.62386 +H 0.41784 -0.07249 -1.12958 +H 3.98240 -1.37793 -0.46288 +H 1.10439 -2.42163 -0.65568 +H 2.69797 -3.34150 -0.82470 +H 2.67031 2.10276 0.17755 +H 6.80022 1.13681 -0.00022 + +17 +-1715.95 +C 0.94580 0.53409 0.50679 +C 2.37946 0.57467 -0.01905 +C 2.47327 -0.14468 -1.37098 +C 3.88990 -0.33176 -1.84257 +C 4.36614 0.17056 -2.98906 +C 2.86165 2.00870 -0.15686 +O 2.18327 2.99926 0.09927 +H 0.86929 1.04228 1.47431 +H 0.60809 -0.49857 0.64233 +H 0.25363 1.03076 -0.18314 +H 3.03340 0.08810 0.71531 +H 1.89021 0.40130 -2.12396 +H 2.02240 -1.14140 -1.28621 +H 4.54962 -0.92833 -1.21498 +H 3.74553 0.75768 -3.66011 +H 5.39506 -0.00490 -3.28999 +H 3.91210 2.12805 -0.47443 + +15 +-1561.7 +C 0.97678 0.42884 0.27195 +C 2.44200 0.29921 -0.14189 +C 2.60833 -0.20351 -1.57965 +C 2.14612 -1.59313 -1.73635 +C 1.76793 -2.72481 -1.87119 +C 3.10345 1.65153 0.03122 +O 3.68520 2.26228 -0.85957 +H 0.89157 0.83678 1.28541 +H 0.47079 -0.54156 0.26309 +H 0.43448 1.10479 -0.39866 +H 2.94807 -0.38506 0.55096 +H 3.66509 -0.15404 -1.87132 +H 2.06513 0.44742 -2.27591 +H 1.43139 -3.72839 -1.99635 +H 3.06037 2.06949 1.05255 + +17 +-1697.89 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.07816 0.00000 0.00000 +C 5.64940 1.41731 0.00285 +C 5.31419 2.19829 -1.26262 +O 5.93794 3.47804 -1.21188 +H 0.60615 1.02094 0.01124 +H 0.60588 -0.52014 0.87845 +H 0.60596 -0.50056 -0.88978 +H 5.45835 -0.54813 -0.86980 +H 5.44631 -0.52842 0.88733 +H 6.74054 1.36582 0.10886 +H 5.29301 1.97350 0.87953 +H 4.23702 2.35136 -1.38018 +H 5.68627 1.67948 -2.15176 +H 5.53738 3.96392 -0.47082 + +15 +-1558.15 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.04016 0.00000 0.00000 +C 5.74001 1.12687 -0.19444 +C 7.22897 1.19558 -0.20190 +O 7.65087 1.70519 -1.45616 +H 0.60600 1.02088 0.01156 +H 0.60592 -0.52043 0.87831 +H 0.60593 -0.50038 -0.88988 +H 5.54578 -0.94728 0.16349 +H 5.21938 2.06979 -0.35007 +H 7.69696 0.21806 -0.04719 +H 7.58044 1.87295 0.58219 +H 7.22811 1.15967 -2.14131 + +13 +-1431.15 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.04016 0.00000 0.00000 +C 5.73079 1.14501 0.04156 +C 7.20414 1.11748 0.04015 +O 7.86051 2.15034 0.07773 +H 0.60600 1.02088 0.01169 +H 0.60593 -0.52053 0.87825 +H 0.60593 -0.50028 -0.88994 +H 5.54023 -0.96337 -0.03518 +H 5.26373 2.12229 0.07720 +H 7.67822 0.12268 0.00358 + +15 +-1556.66 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.04016 0.00000 0.00000 +C 5.68917 -1.17334 -0.07604 +C 5.78024 1.31443 0.04927 +O 5.67430 1.89693 1.34214 +H 0.60603 1.02088 0.01202 +H 0.60599 -0.52081 0.87810 +H 0.60597 -0.50003 -0.89009 +H 5.15568 -2.11857 -0.12178 +H 6.77359 -1.21997 -0.08323 +H 5.37057 2.01616 -0.68485 +H 6.84462 1.19016 -0.17495 +H 4.74668 1.80694 1.62009 + +13 +-1427.61 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.04016 0.00000 0.00000 +C 5.72956 -1.14993 -0.02443 +C 5.80794 1.27664 0.02712 +O 5.28658 2.38440 0.05065 +H 0.60602 1.02088 0.01169 +H 0.60597 -0.52055 0.87825 +H 0.60597 -0.50030 -0.88994 +H 5.21591 -2.10750 -0.04477 +H 6.81413 -1.18043 -0.02508 +H 6.90621 1.16859 0.02482 + +17 +-1698.47 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.07816 0.00000 0.00000 +C 5.61825 -0.79114 -1.19318 +C 5.62242 1.43589 -0.00003 +O 7.03844 1.45540 0.16653 +H 0.60602 1.02088 0.01163 +H 0.60594 -0.52052 0.87825 +H 0.60601 -0.50032 -0.88995 +H 5.43992 -0.50162 0.90680 +H 5.31730 -0.33636 -2.14412 +H 5.23924 -1.81948 -1.18477 +H 6.71191 -0.84021 -1.17249 +H 5.18203 2.02721 0.81164 +H 5.38786 1.94732 -0.94070 +H 7.23189 1.10301 1.05225 + +17 +-1701.24 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.07816 0.00000 0.00000 +C 5.62230 -0.65837 1.26636 +C 5.62261 -0.70342 -1.24285 +O 5.54766 1.34830 -0.01635 +H 0.60599 1.02087 0.01166 +H 0.60601 -0.52055 0.87827 +H 0.60602 -0.50034 -0.88993 +H 5.27816 -0.12942 2.16337 +H 6.71753 -0.62198 1.28694 +H 5.30822 -1.70471 1.34897 +H 5.27624 -0.20941 -2.15903 +H 5.31104 -1.75309 -1.28648 +H 6.71791 -0.66484 -1.26599 +H 5.06061 1.80650 -0.72231 + +15 +-1566.33 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.07816 0.00000 0.00000 +C 5.62850 -0.77242 -1.19307 +C 5.60925 1.41532 -0.05514 +O 6.55457 1.81268 0.62159 +H 0.60601 1.02088 0.01157 +H 0.60593 -0.52047 0.87827 +H 0.60602 -0.50037 -0.88992 +H 5.44998 -0.45751 0.92433 +H 5.30080 -0.33401 -2.14343 +H 5.29578 -1.81624 -1.17479 +H 6.72424 -0.76566 -1.19006 +H 5.14808 2.07625 -0.81055 + +19 +-1904.01 +C 1.07167 0.03414 0.27167 +C 2.43117 0.22869 -0.41214 +C 2.65652 -0.60360 -1.65804 +C 1.79196 -1.43148 -2.26079 +C 2.69984 1.70375 -0.69559 +C 1.75233 2.42975 -1.61560 +C 3.74987 2.34146 -0.14892 +H 0.99200 0.66201 1.16696 +H 0.94232 -1.00685 0.59032 +H 0.23423 0.28700 -0.38839 +H 3.18012 -0.12400 0.31154 +H 3.65129 -0.51058 -2.09436 +H 0.78371 -1.59146 -1.89496 +H 2.08523 -1.97685 -3.15305 +H 0.74926 2.47351 -1.18202 +H 1.69344 1.93101 -2.58754 +H 2.07332 3.46100 -1.79856 +H 4.44429 1.83320 0.51327 +H 3.94654 3.39105 -0.34963 + +13 +-1405.24 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.00216 0.00000 0.00000 +C 6.19232 0.00000 0.00000 +C 7.63632 0.00000 0.00000 +O 8.12913 1.33328 -0.01551 +H 0.60592 1.02085 0.01167 +H 0.60592 -0.52054 0.87825 +H 0.60592 -0.50031 -0.88992 +H 8.03610 -0.52110 -0.87522 +H 8.03217 -0.49410 0.89263 +H 7.70185 1.78089 -0.76448 + +11 +-1260.65 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.16565 0.00965 -0.00000 +C 6.36585 0.02032 -0.00000 +C 7.80437 0.03011 -0.00000 +O 8.42659 1.08154 -0.00000 +H 0.60590 1.02085 0.01168 +H 0.60590 -0.52054 0.87824 +H 0.60590 -0.50031 -0.88992 +H 8.28904 -0.95903 -0.00000 + +17 +-1701.38 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.07816 0.00000 0.00000 +C 5.67657 1.41406 -0.02363 +C 5.41801 2.19529 1.26005 +O 7.09106 1.32480 -0.21982 +H 0.60612 1.02090 0.01361 +H 0.60595 -0.52210 0.87732 +H 0.60590 -0.49860 -0.89086 +H 5.44886 -0.55369 -0.87191 +H 5.46281 -0.54628 0.87025 +H 5.27322 1.97655 -0.87340 +H 5.82602 1.66784 2.12990 +H 4.34968 2.36599 1.42474 +H 5.92033 3.16798 1.21995 +H 7.47740 0.90151 0.56602 + +15 +-1573.22 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.07816 0.00000 0.00000 +C 5.66628 1.38680 -0.16201 +C 5.27322 2.17492 -1.38628 +O 6.48410 1.83772 0.64400 +H 0.60612 1.02095 0.00993 +H 0.60588 -0.51902 0.87911 +H 0.60596 -0.50171 -0.88914 +H 5.47328 -0.62479 -0.80835 +H 5.45392 -0.41924 0.94027 +H 5.45674 1.57700 -2.28268 +H 5.87892 3.08383 -1.44527 +H 4.22041 2.46012 -1.32861 + +15 +-1567.94 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.07816 0.00000 0.00000 +C 5.62589 1.42153 -0.00280 +C 7.13116 1.44722 -0.00565 +O 7.84619 0.44989 0.00281 +H 0.60601 1.02089 0.01171 +H 0.60592 -0.52054 0.87824 +H 0.60593 -0.50026 -0.88995 +H 5.45182 -0.54314 -0.87655 +H 5.45193 -0.53984 0.87852 +H 5.28649 1.97088 0.88249 +H 5.28343 1.96805 -0.88864 +H 7.58030 2.45528 -0.01467 + +19 +-1851.53 +C 2.36168 -1.13015 -1.02365 +C 3.17057 -0.51642 0.10863 +C 3.11263 0.98339 0.07000 +C 4.19071 1.77397 -0.04890 +C 4.12668 3.27968 -0.07845 +C 4.69104 3.85364 -1.37853 +O 3.83566 3.56634 -2.48054 +H 2.40971 -2.22267 -0.97359 +H 2.74752 -0.81802 -1.99995 +H 1.30857 -0.83582 -0.96316 +H 4.20587 -0.87196 0.04634 +H 2.77046 -0.85991 1.06960 +H 2.12334 1.43084 0.15762 +H 5.18167 1.32883 -0.11931 +H 4.70890 3.66259 0.76772 +H 3.09195 3.61904 0.05021 +H 5.68901 3.45880 -1.59804 +H 4.76857 4.94223 -1.30007 +H 3.68818 2.60407 -2.48441 + +19 +-1851.45 +C 2.03677 -0.62902 1.25471 +C 2.80066 -0.29894 -0.01922 +C 3.26957 1.13003 -0.01667 +C 4.53276 1.59717 -0.09355 +C 5.76912 0.74665 -0.21502 +C 4.80144 3.08228 -0.08497 +O 5.55987 3.41592 1.06829 +H 1.68549 -1.66575 1.22667 +H 1.16123 0.01917 1.37300 +H 2.67193 -0.51006 2.13930 +H 2.14089 -0.44449 -0.88209 +H 3.62132 -1.01076 -0.13010 +H 2.45755 1.85565 0.04887 +H 5.55875 -0.31674 -0.34141 +H 6.39309 0.85401 0.67843 +H 6.35660 1.06007 -1.08463 +H 3.88021 3.67360 -0.06649 +H 5.36691 3.37800 -0.97406 +H 5.11261 2.99473 1.82323 + +17 +-1726.35 +C 3.07061 -0.93459 1.37088 +C 3.53531 -0.42375 0.01670 +C 3.54707 1.07897 -0.02953 +C 4.62833 1.87556 0.05921 +C 6.04883 1.45501 0.27208 +C 4.39923 3.34579 -0.04465 +O 5.31000 4.16238 0.01236 +H 3.03693 -2.02873 1.37056 +H 2.06831 -0.56557 1.61286 +H 3.75273 -0.61776 2.16706 +H 2.85413 -0.78742 -0.76204 +H 4.51588 -0.84707 -0.22101 +H 2.56056 1.52270 -0.16518 +H 6.15175 0.38471 0.46780 +H 6.47572 1.97575 1.13624 +H 6.65274 1.69423 -0.60903 +H 3.35187 3.66418 -0.18120 + +19 +-1851.85 +C 2.41426 -0.88104 -1.51263 +C 3.09399 -0.41863 -0.23320 +C 3.03908 1.07652 -0.09234 +C 4.13017 1.85757 -0.02708 +C 4.18285 3.35312 0.11427 +C 2.84844 4.08843 0.15418 +O 4.88779 3.63367 1.32012 +H 2.46522 -1.97160 -1.59468 +H 2.89894 -0.45184 -2.39616 +H 1.35814 -0.59081 -1.52810 +H 4.12968 -0.77747 -0.22592 +H 2.59252 -0.87165 0.62957 +H 2.04404 1.51150 -0.03428 +H 5.11168 1.38727 -0.08675 +H 4.77907 3.75657 -0.71164 +H 2.24344 3.77364 1.01199 +H 2.27333 3.92976 -0.76337 +H 3.01515 5.16484 0.27394 +H 4.41768 3.16952 2.03406 + +17 +-1728.27 +C 1.86253 -0.85358 -0.91660 +C 2.99937 -0.46168 0.01433 +C 3.06593 1.02496 0.20371 +C 4.12610 1.77583 -0.13142 +C 4.12060 3.24966 0.09775 +C 5.35494 4.00981 -0.30927 +O 3.16362 3.81765 0.61927 +H 1.82597 -1.94169 -1.03093 +H 1.99499 -0.41280 -1.91042 +H 0.89529 -0.52315 -0.52295 +H 3.94339 -0.84896 -0.38660 +H 2.84894 -0.93443 0.99158 +H 2.19210 1.49724 0.65279 +H 5.01513 1.34282 -0.57339 +H 5.98028 3.42080 -0.98547 +H 5.93214 4.26451 0.58319 +H 5.05734 4.92152 -0.83485 + +19 +-1909.4 +C 0.88252 -0.11514 -0.15237 +C 2.39076 -0.09490 -0.02631 +C 2.96138 -1.49695 -0.09641 +C 3.12768 1.03369 0.15217 +C 2.51956 2.42077 0.20531 +C 4.59030 0.99558 0.24554 +C 5.38654 1.97600 0.69453 +H 0.39514 0.82680 0.10197 +H 0.45569 -0.86211 0.52671 +H 0.59804 -0.38127 -1.17571 +H 2.33448 -2.19476 0.47104 +H 3.96187 -1.59203 0.33008 +H 2.99067 -1.83603 -1.13714 +H 1.50113 2.47203 -0.18391 +H 3.09200 3.12303 -0.41259 +H 2.50572 2.79159 1.23587 +H 5.08987 0.08929 -0.08714 +H 5.01018 2.92345 1.06297 +H 6.46342 1.83739 0.71419 + +21 +-2065.77 +C 1.00091 0.01227 -0.02540 +C 2.52112 0.00931 0.03500 +C 3.07234 1.12607 0.91679 +C 4.49436 0.66667 1.19036 +C 4.36777 -0.83601 1.41265 +C 3.10040 -1.27576 0.65871 +C 3.39101 -2.34619 -0.38699 +H 0.63370 -0.80548 -0.65426 +H 0.63358 0.95446 -0.44588 +H 0.56036 -0.10462 0.97073 +H 2.91280 0.13927 -0.98277 +H 2.51175 1.20546 1.85626 +H 3.04528 2.09888 0.41757 +H 5.12722 0.86107 0.31578 +H 4.93965 1.17677 2.04961 +H 5.27143 -1.36304 1.08995 +H 4.23870 -1.03924 2.48253 +H 2.39365 -1.69471 1.38779 +H 4.11743 -1.99358 -1.12629 +H 2.47741 -2.63057 -0.91807 +H 3.80088 -3.24463 0.08531 + +17 +-1718.79 +C 1.86140 -0.71605 1.08760 +C 2.88102 -0.32262 0.03017 +C 2.99613 1.17032 -0.09417 +C 4.13838 1.84821 0.10189 +C 4.27014 3.33460 -0.03386 +C 4.67578 3.91061 1.30064 +O 5.83571 4.17534 1.60335 +H 1.79348 -1.80643 1.15959 +H 0.86565 -0.33203 0.84067 +H 2.14211 -0.32823 2.07276 +H 2.57690 -0.73380 -0.93898 +H 3.84931 -0.77197 0.27940 +H 2.08959 1.70251 -0.37701 +H 5.04752 1.30923 0.36805 +H 3.33799 3.81558 -0.34698 +H 5.03919 3.57598 -0.77449 +H 3.85772 4.04358 2.03002 + +19 +-1850.91 +C 0.94923 -0.14944 -0.02766 +C 2.44220 0.16144 -0.06313 +C 2.84104 1.62330 0.00945 +C 1.97793 2.64581 0.14233 +C 4.33842 1.89311 -0.03565 +C 4.92582 1.82049 -1.44802 +O 4.45730 2.89550 -2.25458 +H 0.79140 -1.23222 -0.08218 +H 0.42848 0.30581 -0.87624 +H 0.48866 0.20646 0.89909 +H 2.85082 -0.26995 -0.98467 +H 2.91704 -0.36632 0.77290 +H 0.90330 2.50358 0.19614 +H 2.32593 3.67359 0.20469 +H 4.84919 1.16870 0.61077 +H 4.54786 2.88526 0.38303 +H 4.68551 0.87709 -1.94869 +H 6.01579 1.90314 -1.39669 +H 3.48458 2.85193 -2.24613 + +19 +-1850.64 +C 0.98590 -0.15568 0.05789 +C 2.47481 0.17090 0.11563 +C 2.87524 1.63953 0.04973 +C 1.98405 2.64278 -0.05754 +C 4.38154 1.85488 0.09694 +C 4.89315 3.27566 -0.12771 +O 4.84687 1.42560 1.37511 +H 0.83938 -1.23951 0.11232 +H 0.53647 0.19351 -0.87746 +H 0.44649 0.29460 0.89759 +H 2.96529 -0.35532 -0.71295 +H 2.87139 -0.25841 1.04403 +H 0.91390 2.46837 -0.09726 +H 2.28266 3.68502 -0.11042 +H 4.85107 1.21013 -0.65534 +H 4.54403 3.95683 0.65662 +H 4.58732 3.66576 -1.10354 +H 5.98807 3.29210 -0.07996 +H 4.29725 1.87956 2.03684 + +17 +-1727.17 +C 3.04067 -0.82621 -0.96172 +C 2.57382 0.07299 0.17609 +C 2.96530 1.51512 -0.03458 +C 2.05897 2.46056 -0.33531 +C 4.41845 1.85093 0.15997 +C 4.92517 3.21201 -0.23991 +O 5.18142 1.01657 0.64890 +H 2.67764 -1.84732 -0.80684 +H 4.13275 -0.86639 -1.02086 +H 2.65997 -0.47461 -1.92641 +H 2.97679 -0.29133 1.12875 +H 1.48285 -0.01447 0.25990 +H 1.00919 2.20501 -0.45497 +H 2.30822 3.50797 -0.46344 +H 4.61239 3.45238 -1.26018 +H 6.02025 3.20815 -0.22318 +H 4.56800 3.96835 0.46409 + +17 +-1718.08 +C 2.51639 -0.44834 -1.38165 +C 2.48390 0.13517 0.02416 +C 2.85752 1.60277 0.07424 +C 1.97888 2.52687 0.50103 +C 4.24649 1.99345 -0.37139 +C 5.27974 1.38794 0.54860 +O 6.08779 0.53359 0.19290 +H 2.13987 -1.47646 -1.36945 +H 3.53550 -0.47630 -1.78020 +H 1.89306 0.13323 -2.06866 +H 3.15644 -0.43717 0.67381 +H 1.47517 -0.01138 0.43106 +H 0.97627 2.25435 0.81979 +H 2.22809 3.58355 0.53758 +H 4.39089 3.07974 -0.35055 +H 4.43431 1.66485 -1.39828 +H 5.27708 1.76628 1.58545 + +17 +-1723.6 +C 1.52842 0.60803 -1.51260 +C 1.79226 1.19036 -0.13071 +C 2.89627 2.22198 -0.14746 +C 2.48089 3.61558 -0.47484 +O 1.32213 3.91668 -0.73910 +C 4.16967 1.89639 0.14802 +C 5.38747 2.76182 0.20708 +H 0.71498 -0.12279 -1.46275 +H 2.41593 0.09572 -1.89918 +H 1.24259 1.38438 -2.22862 +H 2.05118 0.37253 0.55407 +H 0.86878 1.62603 0.27020 +H 3.26912 4.38036 -0.46789 +H 4.37759 0.85071 0.37853 +H 5.19797 3.81695 0.00648 +H 6.12351 2.40959 -0.52333 +H 5.83849 2.68942 1.20213 + +17 +-1715.94 +C 2.54261 -0.97888 1.53034 +C 3.61223 -0.28224 0.69968 +C 3.35205 1.21998 0.51855 +C 3.42253 1.97993 1.82006 +C 2.42028 2.71828 2.31545 +C 4.37433 1.85225 -0.41504 +O 5.38450 1.29191 -0.83367 +H 2.73958 -2.05504 1.56973 +H 1.54955 -0.83207 1.09402 +H 2.52725 -0.60620 2.55904 +H 3.65395 -0.76300 -0.28617 +H 4.59269 -0.44952 1.16432 +H 2.37406 1.35552 0.03994 +H 4.35288 1.91037 2.38370 +H 1.46825 2.81597 1.80206 +H 2.53040 3.23813 3.26297 +H 4.15013 2.88943 -0.71976 + +21 +-1990.14 +C 2.98791 -1.00290 -0.86415 +C 2.48448 -0.08492 0.24133 +C 3.01694 1.35572 0.13559 +C 2.35772 2.23054 1.20788 +C 4.55262 1.47045 0.18878 +C 5.20623 0.92049 1.45222 +O 6.61576 1.10613 1.37832 +H 2.50401 -1.98191 -0.78730 +H 4.06742 -1.16231 -0.79566 +H 2.75881 -0.58948 -1.85163 +H 2.73668 -0.51996 1.21501 +H 1.38876 -0.06273 0.18986 +H 2.70330 1.75600 -0.83787 +H 2.54994 1.85122 2.21608 +H 1.27176 2.25837 1.06562 +H 2.72524 3.26044 1.15241 +H 4.83964 2.52463 0.07693 +H 4.99132 0.97394 -0.68589 +H 5.01361 -0.14801 1.58126 +H 4.85350 1.44578 2.34437 +H 6.93522 0.61031 0.60514 + +19 +-1850.65 +C 2.13479 -0.37113 1.34497 +C 2.56884 0.18366 -0.00549 +C 2.92403 1.65805 0.03971 +C 1.78140 2.58378 0.36392 +C 4.18291 2.05760 -0.23735 +C 4.73801 3.44507 -0.26854 +O 5.79648 3.51636 0.67519 +H 1.97056 -1.45106 1.27179 +H 1.19733 0.08238 1.68206 +H 2.89745 -0.19481 2.11093 +H 1.76748 0.02962 -0.73873 +H 3.42242 -0.40823 -0.36018 +H 0.93001 2.37382 -0.29188 +H 2.02657 3.63952 0.23600 +H 1.46129 2.44609 1.40171 +H 4.92503 1.29828 -0.48133 +H 4.01388 4.22438 -0.02629 +H 5.14780 3.66039 -1.25996 +H 5.42943 3.21483 1.52361 + +17 +-1724.6 +C 1.60345 -0.24047 -0.89358 +C 2.42146 0.28421 0.27934 +C 2.94577 1.69080 0.05341 +C 1.89194 2.76625 0.03987 +C 4.27132 1.88795 -0.08282 +C 4.94797 3.18499 -0.30193 +O 6.16794 3.25162 -0.40240 +H 1.31066 -1.27935 -0.71112 +H 2.17863 -0.20856 -1.82400 +H 0.68736 0.34151 -1.03545 +H 3.25068 -0.41189 0.45922 +H 1.81118 0.26772 1.19027 +H 1.26649 2.67574 -0.85444 +H 2.29968 3.77923 0.05337 +H 1.24897 2.67460 0.92126 +H 4.96555 1.05165 -0.04511 +H 4.31404 4.07919 -0.37430 + +17 +-1754.54 +C 0.96566 -0.18710 -0.00586 +C 2.46624 -0.03989 -0.00493 +C 3.18704 -1.37227 -0.00986 +C 3.13902 1.13799 0.00000 +C 2.49759 2.50430 0.00295 +C 4.54502 1.13799 0.00000 +C 5.73518 1.13799 0.00000 +H 0.41776 0.75494 0.00648 +H 0.64689 -0.75372 0.87575 +H 0.64612 -0.73354 -0.89977 +H 2.48025 -2.20908 0.00973 +H 3.82680 -1.47460 0.87296 +H 3.79169 -1.48438 -0.91591 +H 1.40760 2.49375 -0.01595 +H 2.82586 3.07488 -0.87375 +H 2.79818 3.05785 0.90012 +H 6.80004 1.13637 0.00000 + +21 +-1991.71 +C 2.83914 -0.86027 -1.12143 +C 2.44086 0.05876 0.02714 +C 3.02412 1.49704 -0.02904 +C 2.53216 2.23905 -1.28549 +C 2.50786 2.26009 1.20965 +C 4.56964 1.49750 -0.03203 +O 5.10842 0.76294 1.05897 +H 2.37605 -1.84343 -0.98547 +H 3.92133 -1.01092 -1.16273 +H 2.50230 -0.47078 -2.08602 +H 2.73814 -0.42302 0.96753 +H 1.34459 0.11507 0.05074 +H 2.92848 1.79096 -2.20245 +H 2.85186 3.28745 -1.27297 +H 1.43852 2.22634 -1.35013 +H 2.77833 1.75122 2.14102 +H 1.41550 2.34813 1.19046 +H 2.92100 3.27422 1.25043 +H 4.96491 2.51898 0.01653 +H 4.96026 1.05100 -0.95237 +H 4.92525 1.26294 1.87178 + +19 +-1861.74 +C 3.47239 -0.67309 -1.22020 +C 2.99377 0.11874 -0.00827 +C 3.29871 1.63327 -0.05621 +C 2.67344 2.30764 -1.28339 +C 2.74473 2.29518 1.21665 +C 4.81038 1.83628 -0.03722 +O 5.44454 2.43283 -0.90285 +H 3.25684 -1.73733 -1.07690 +H 4.55202 -0.56984 -1.36729 +H 2.96396 -0.35678 -2.13568 +H 3.45552 -0.32104 0.88510 +H 1.91164 -0.03361 0.09522 +H 3.11543 1.94693 -2.21788 +H 2.83028 3.39259 -1.25948 +H 1.59348 2.12746 -1.32603 +H 3.17873 1.85003 2.11954 +H 1.65614 2.18757 1.27854 +H 2.98021 3.36560 1.24067 +H 5.33665 1.40016 0.83055 + +21 +-1992.8 +C 2.87929 -0.86898 1.35663 +C 2.53262 -0.03447 0.13122 +C 3.13637 1.38509 0.11250 +C 2.52309 2.25485 1.21993 +C 4.68025 1.41794 0.18223 +C 5.35858 0.64604 -0.94398 +O 5.13467 2.77165 0.11333 +H 2.38202 -1.84279 1.29580 +H 2.54763 -0.38639 2.28061 +H 3.95519 -1.05327 1.42748 +H 1.44006 0.04396 0.06402 +H 2.84591 -0.57930 -0.76659 +H 2.83336 1.84904 -0.83691 +H 2.86370 1.94355 2.21247 +H 1.42965 2.19880 1.19973 +H 2.79681 3.30703 1.08855 +H 5.02503 1.02415 1.14389 +H 5.03053 1.01348 -1.92311 +H 5.15636 -0.42705 -0.88613 +H 6.44410 0.79045 -0.90385 +H 4.83429 3.14418 -0.73299 + +19 +-1868.5 +C 3.00963 -1.54657 0.14590 +C 2.49246 -0.25259 0.76039 +C 3.29072 0.98152 0.31173 +C 2.63584 2.25949 0.83232 +C 4.73340 0.94300 0.80531 +C 5.76657 1.61192 -0.06770 +O 5.05095 0.42866 1.87745 +H 2.39279 -2.38964 0.47402 +H 4.04113 -1.75188 0.44690 +H 2.97134 -1.50469 -0.94717 +H 2.50912 -0.34462 1.85315 +H 1.44215 -0.12998 0.46847 +H 3.30652 1.00815 -0.78481 +H 2.57451 2.25516 1.92624 +H 1.62194 2.36865 0.43421 +H 3.20886 3.14602 0.54056 +H 5.52096 2.66963 -0.18891 +H 5.79745 1.11773 -1.04182 +H 6.75119 1.53068 0.39958 + +19 +-1861.2 +C 0.92507 -0.13983 0.30554 +C 2.40368 -0.05085 0.65922 +C 2.99519 1.36522 0.49708 +C 2.33188 2.36278 1.45243 +C 4.51194 1.35212 0.75133 +C 5.31911 0.72018 -0.36098 +O 4.86873 0.37419 -1.44711 +H 0.59369 -1.18259 0.34358 +H 0.73911 0.23784 -0.70445 +H 0.30772 0.42586 1.00887 +H 2.94486 -0.75323 0.01442 +H 2.54530 -0.40095 1.68938 +H 2.80791 1.70819 -0.52859 +H 2.42537 2.03669 2.49400 +H 1.26829 2.48572 1.22652 +H 2.79408 3.35213 1.36513 +H 4.74352 0.81686 1.67919 +H 4.89208 2.37526 0.85512 +H 6.39704 0.61306 -0.14602 + +21 +-1990.38 +C 1.09667 -0.23707 0.19280 +C 2.61035 -0.15295 0.06021 +C 3.17169 1.27433 0.20928 +C 2.80147 1.96420 1.54096 +C 3.28109 1.24756 2.79557 +C 4.69015 1.25205 -0.03540 +O 5.23966 2.56147 0.02114 +H 0.75644 -1.25204 -0.03741 +H 0.60193 0.45092 -0.49996 +H 0.76784 -0.00379 1.20972 +H 2.88449 -0.53756 -0.93041 +H 3.07449 -0.82662 0.78978 +H 2.72775 1.89434 -0.58242 +H 1.71315 2.08298 1.59962 +H 3.20648 2.98370 1.54715 +H 2.85006 0.24587 2.87743 +H 2.97622 1.81075 3.68381 +H 4.37094 1.16097 2.81815 +H 4.91690 0.83650 -1.02349 +H 5.20739 0.63498 0.70573 +H 4.78570 3.09792 -0.65178 + +19 +-1861.04 +C 3.38044 -1.02606 -0.59803 +C 3.27483 -0.19256 0.67303 +C 3.36629 1.31780 0.40701 +C 3.10663 2.10192 1.70188 +C 3.07285 3.60976 1.48697 +C 4.74496 1.65479 -0.12236 +O 4.93670 2.16310 -1.22320 +H 3.24971 -2.08714 -0.36275 +H 4.35894 -0.90860 -1.07332 +H 2.60872 -0.74105 -1.31967 +H 4.06392 -0.50616 1.36822 +H 2.31568 -0.42047 1.15402 +H 2.62511 1.60303 -0.34913 +H 3.87401 1.86887 2.45046 +H 2.14276 1.79430 2.12526 +H 4.04876 3.99022 1.16890 +H 2.80713 4.11651 2.42065 +H 2.33139 3.88349 0.72951 +H 5.59288 1.41752 0.54415 + +17 +-1697.89 +C 1.00074 -0.05370 0.00305 +C 2.52000 0.00000 0.00000 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +C 3.88132 3.84424 0.00000 +C 2.73583 4.85104 -0.02938 +O 3.24037 6.18457 0.01338 +H 0.65729 -1.09291 0.00300 +H 0.58523 0.44197 -0.88105 +H 0.58882 0.44069 0.88954 +H 2.89554 -0.53282 -0.88081 +H 2.89912 -0.53409 0.87850 +H 4.53870 4.02198 -0.85946 +H 4.50207 4.02916 0.88497 +H 2.05596 4.71362 0.81903 +H 2.14798 4.74553 -0.94755 +H 3.66233 6.30819 0.88188 + +17 +-1696.86 +C 1.00106 -0.05430 0.00266 +C 2.52000 0.00000 0.00000 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +C 3.88132 3.84424 0.00000 +C 5.00832 4.02892 -1.00895 +O 2.80713 4.71542 -0.33962 +H 0.65779 -1.09377 0.00219 +H 0.58521 0.44148 -0.88143 +H 0.58842 0.43957 0.88934 +H 2.89592 -0.53275 -0.88070 +H 2.89910 -0.53401 0.87856 +H 4.23275 4.12350 0.99890 +H 4.66253 3.82623 -2.02808 +H 5.85341 3.36676 -0.79328 +H 5.36663 5.06408 -0.99860 +H 3.17256 5.61182 -0.40577 + +15 +-1571.23 +C 1.00100 -0.05426 0.00310 +C 2.52000 0.00000 0.00000 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +C 3.96062 3.81517 0.00083 +C 5.45863 3.91233 -0.00606 +O 3.22001 4.79120 0.00395 +H 0.65769 -1.09369 0.00245 +H 0.58495 0.44177 -0.88074 +H 0.58869 0.43942 0.88999 +H 2.89566 -0.53271 -0.88084 +H 2.89932 -0.53409 0.87842 +H 5.91998 2.92060 0.01310 +H 5.78842 4.46564 0.87705 +H 5.78256 4.42971 -0.91278 + +19 +-1909.99 +C 0.95462 0.18583 0.09822 +C 2.40761 -0.20219 -0.03613 +C 2.61436 -1.64921 -0.38243 +C 3.36723 0.71830 0.18191 +C 4.81543 0.63427 0.05197 +C 5.46088 -0.41469 -0.80990 +C 5.58019 1.57309 0.63735 +H 0.82197 1.25100 0.31501 +H 0.48354 -0.37930 0.90943 +H 0.42049 -0.02918 -0.83318 +H 1.79198 -2.25973 0.00695 +H 3.52091 -2.05971 0.06627 +H 2.64680 -1.78296 -1.46786 +H 3.02556 1.70794 0.49553 +H 4.91073 -0.55292 -1.74647 +H 5.52897 -1.37013 -0.28232 +H 6.48285 -0.13246 -1.09006 +H 5.15854 2.36838 1.24437 +H 6.66136 1.56585 0.53649 + +15 +-1565.33 +C 1.00078 -0.05379 0.00207 +C 2.52000 0.00000 0.00000 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +C 3.88132 3.84424 0.00000 +C 2.77294 4.81528 -0.30904 +O 2.61692 5.87913 0.28537 +H 0.65735 -1.09304 0.00187 +H 0.58575 0.44180 -0.88234 +H 0.58822 0.44062 0.88828 +H 2.89612 -0.53299 -0.88046 +H 2.89858 -0.53391 0.87885 +H 4.65555 3.97793 -0.76243 +H 4.31359 4.10533 0.97129 +H 2.14593 4.56819 -1.18356 + +19 +-1850.01 +C 0.98161 -0.33455 0.26300 +C 2.49347 -0.31437 0.09546 +C 3.01812 1.11304 -0.06111 +C 4.51238 1.13192 -0.22315 +C 5.14156 1.63089 -1.29908 +C 6.62392 1.67111 -1.46770 +O 6.96125 0.93239 -2.63009 +H 0.62702 -1.36323 0.37937 +H 0.48510 0.09935 -0.61034 +H 0.67795 0.23206 1.14861 +H 2.76538 -0.91431 -0.78190 +H 2.95635 -0.79244 0.96783 +H 2.75849 1.70289 0.82535 +H 2.52984 1.59306 -0.91773 +H 5.09386 0.72379 0.60301 +H 4.56277 2.05010 -2.11886 +H 7.15711 1.24205 -0.61356 +H 6.96204 2.70334 -1.60219 +H 6.55323 0.05546 -2.53012 + +17 +-1723.63 +C 1.74419 -1.03757 0.61947 +C 3.23471 -0.75715 0.50324 +C 3.49752 0.64945 -0.03594 +C 4.96931 0.91300 -0.18739 +C 5.61141 1.89761 0.45701 +C 7.05771 2.11342 0.25230 +O 7.65490 3.01333 0.82934 +H 1.57758 -2.04645 1.00891 +H 1.25536 -0.96543 -0.35712 +H 1.26326 -0.32694 1.29847 +H 3.68877 -1.50617 -0.15774 +H 3.70069 -0.87441 1.48962 +H 3.03658 1.39001 0.62894 +H 3.02348 0.76437 -1.01787 +H 5.50559 0.26098 -0.87422 +H 5.11993 2.57648 1.14438 +H 7.56257 1.42480 -0.44499 + +19 +-1849.26 +C 1.24496 -0.35873 0.10036 +C 2.75016 -0.55483 0.00179 +C 3.48129 0.78584 -0.10197 +C 4.98137 0.61220 -0.18769 +C 5.62120 0.64132 -1.36961 +C 5.71944 0.41693 1.10863 +O 5.61317 1.59938 1.88870 +H 0.73870 -1.32776 0.14509 +H 0.86158 0.18532 -0.76827 +H 0.98240 0.20381 1.00219 +H 2.97293 -1.17044 -0.87810 +H 3.09475 -1.11336 0.88043 +H 3.23042 1.41999 0.75615 +H 3.11793 1.32511 -0.98675 +H 5.08151 0.77970 -2.30228 +H 6.69815 0.51784 -1.43982 +H 6.78282 0.21114 0.95024 +H 5.30124 -0.41754 1.67906 +H 5.83566 2.34026 1.29912 + +17 +-1722.74 +C 0.90248 0.08554 -0.05363 +C 2.41345 -0.08711 -0.04049 +C 3.12986 1.26354 0.02737 +C 4.62484 1.10578 0.03075 +C 5.37916 1.14260 1.14027 +C 5.31304 0.93881 -1.27714 +O 4.71208 0.92075 -2.34442 +H 0.40999 -0.89147 -0.07731 +H 0.58087 0.64967 -0.93465 +H 0.55974 0.61699 0.83972 +H 2.71778 -0.63718 -0.93891 +H 2.69459 -0.70230 0.82325 +H 2.81154 1.79582 0.93321 +H 2.82340 1.89817 -0.81344 +H 4.92344 1.27364 2.11770 +H 6.45956 1.03987 1.11713 +H 6.41032 0.83310 -1.23414 + +21 +-1991.34 +C 0.91166 1.95769 1.03730 +C 2.42705 2.05020 1.13705 +C 3.10128 1.49444 -0.11884 +C 4.64108 1.52253 -0.05117 +C 5.22230 0.71329 -1.21817 +C 5.19226 2.95564 -0.06322 +O 6.61216 2.95416 0.02206 +H 0.44692 2.33925 1.95260 +H 0.58739 0.92091 0.89869 +H 0.53830 2.55025 0.19532 +H 2.76353 1.49091 2.01685 +H 2.69986 3.09875 1.29224 +H 2.76072 2.05406 -0.99892 +H 2.76972 0.45757 -0.25919 +H 4.96848 1.02935 0.87353 +H 4.94998 1.15735 -2.18113 +H 4.84764 -0.31541 -1.20103 +H 6.31430 0.66435 -1.16223 +H 4.81579 3.54039 0.78026 +H 4.91138 3.47482 -0.98509 +H 6.85470 2.50171 0.84776 + +21 +-1996.76 +C 1.15340 0.52554 0.60034 +C 2.52298 1.08994 0.95047 +C 3.52414 0.86951 -0.18922 +C 4.92237 1.47002 0.06363 +C 5.59953 0.87386 1.29894 +C 5.81175 1.25513 -1.16562 +O 4.80377 2.87810 0.27912 +H 0.45495 0.68665 1.42711 +H 1.21097 -0.55036 0.40899 +H 0.74417 1.01249 -0.29010 +H 2.87459 0.60271 1.86644 +H 2.42229 2.15991 1.16589 +H 3.10360 1.32492 -1.09565 +H 3.61608 -0.20599 -0.38653 +H 5.06809 1.14327 2.21740 +H 6.61450 1.27179 1.41481 +H 5.66367 -0.21713 1.23537 +H 5.36886 1.71774 -2.05499 +H 5.96625 0.19042 -1.36975 +H 6.79017 1.72861 -1.02784 +H 4.37870 3.26563 -0.50516 + +19 +-1861.52 +C 1.06845 -0.06458 0.16210 +C 2.58547 -0.17192 0.14073 +C 3.24197 1.20862 0.04290 +C 4.77230 1.12153 -0.02240 +C 5.37926 2.47250 -0.38943 +C 5.32971 0.70094 1.31878 +O 6.00508 -0.31027 1.48013 +H 0.61830 -1.06169 0.18402 +H 0.69822 0.45546 -0.72701 +H 0.72784 0.48178 1.04703 +H 2.88838 -0.78667 -0.71509 +H 2.91878 -0.69006 1.04708 +H 2.93288 1.81932 0.90077 +H 2.86898 1.71122 -0.85833 +H 5.07572 0.38160 -0.77170 +H 5.12260 3.24128 0.34757 +H 5.02414 2.80655 -1.36994 +H 6.47246 2.40809 -0.43030 +H 5.09871 1.36455 2.17074 + +17 +-1695.67 +C 0.94969 0.00528 0.01536 +C 2.46977 0.00876 0.01530 +C 3.02739 1.43282 0.00000 +C 4.47139 1.43282 0.00000 +C 5.66155 1.43282 0.00000 +C 7.10555 1.43282 0.00000 +O 7.59450 2.76711 -0.04016 +H 0.57355 -1.02218 0.02641 +H 0.55571 0.50148 -0.87757 +H 0.55575 0.52054 0.89746 +H 2.83112 -0.54520 -0.85920 +H 2.83116 -0.52629 0.90148 +H 2.65574 1.98121 0.87369 +H 2.65575 1.96231 -0.88527 +H 7.50434 0.89826 -0.86742 +H 7.50368 0.95566 0.90010 +H 7.10300 3.22038 -0.74600 + +15 +-1564.2 +C 0.94936 0.00569 0.02772 +C 2.47000 0.00999 0.02768 +C 3.02739 1.43282 0.00000 +C 4.47139 1.43282 0.00000 +C 5.66155 1.43282 0.00000 +C 7.10358 1.43204 -0.00003 +O 7.73500 2.47907 -0.00010 +H 0.57333 -1.02200 0.04772 +H 0.55563 0.49401 -0.86941 +H 0.55558 0.52855 0.90516 +H 2.83111 -0.55282 -0.84212 +H 2.83107 -0.51855 0.91873 +H 2.65571 1.98878 0.86889 +H 2.65571 1.95457 -0.88986 +H 7.58016 0.43873 0.00001 + +19 +-1906.84 +C 0.69601 0.32612 0.13087 +C 2.09799 -0.22577 0.17623 +C 2.17191 -1.67885 0.55449 +C 3.15245 0.56535 -0.10650 +C 4.61337 0.21237 -0.11032 +C 5.36898 1.04434 0.88663 +C 6.36116 1.88914 0.57221 +H 0.67499 1.39184 -0.12085 +H 0.20991 0.20648 1.10491 +H 0.10375 -0.20509 -0.62156 +H 1.55133 -2.27536 -0.12340 +H 1.79959 -1.82032 1.57466 +H 3.18084 -2.09297 0.51182 +H 2.95612 1.60364 -0.37686 +H 5.00227 0.37362 -1.12335 +H 4.79153 -0.84040 0.12315 +H 5.08146 0.93377 1.93022 +H 6.68679 2.02987 -0.45348 +H 6.86871 2.45920 1.34341 + +21 +-1994.91 +C 0.96796 -0.01868 -0.08850 +C 2.48381 0.03827 0.01428 +C 2.99579 1.47795 -0.04192 +C 4.52338 1.52871 0.06644 +C 5.05642 2.96474 0.02859 +C 6.56809 3.00427 0.20807 +O 4.72823 3.57627 -1.21629 +H 0.62430 -1.05709 -0.04995 +H 0.62187 0.41894 -1.03021 +H 0.49831 0.52554 0.73691 +H 2.92168 -0.54444 -0.80463 +H 2.79859 -0.43321 0.95257 +H 2.55150 2.05770 0.77627 +H 2.67138 1.94226 -0.98072 +H 4.95244 0.95504 -0.76476 +H 4.83908 1.04475 0.99850 +H 4.58567 3.55884 0.81957 +H 7.07369 2.44682 -0.58801 +H 6.86459 2.58305 1.17328 +H 6.93215 4.03563 0.14984 +H 5.13552 3.04867 -1.92462 + +19 +-1869.11 +C 0.84726 -0.76384 0.51178 +C 2.30259 -0.84932 0.08057 +C 2.98052 0.51907 0.12823 +C 4.44259 0.43152 -0.30405 +C 5.14160 1.78084 -0.26693 +C 6.59025 1.78848 -0.67775 +O 4.57785 2.81364 0.09163 +H 0.38125 -1.75375 0.47337 +H 0.28136 -0.09640 -0.14635 +H 0.76277 -0.38838 1.53687 +H 2.35308 -1.25515 -0.93624 +H 2.83136 -1.55012 0.73679 +H 2.92024 0.92597 1.14554 +H 2.44435 1.22012 -0.52361 +H 4.50608 0.04818 -1.32816 +H 4.98861 -0.24847 0.35875 +H 7.17865 1.22162 0.04725 +H 6.95804 2.81793 -0.71052 +H 6.69278 1.34942 -1.67346 + +19 +-1861.76 +C 0.56738 -0.20442 -0.99202 +C 1.97913 -0.52008 -0.52449 +C 2.69769 0.73311 -0.02504 +C 4.11045 0.40700 0.46059 +C 4.83550 1.65901 0.94313 +C 6.22811 1.36549 1.44630 +O 6.74388 0.25209 1.46808 +H 0.07555 -1.11329 -1.35276 +H 0.57776 0.52369 -1.80946 +H -0.03408 0.20526 -0.17412 +H 2.54131 -0.96524 -1.35356 +H 1.93382 -1.26805 0.27550 +H 2.12373 1.18515 0.79315 +H 2.74768 1.47393 -0.83241 +H 4.68242 -0.06049 -0.35066 +H 4.06029 -0.32763 1.27405 +H 4.28243 2.13011 1.76274 +H 4.92609 2.38643 0.12928 +H 6.78595 2.24524 1.81018 + +21 +-1983.35 +C 0.23853 1.70926 0.82597 +C 1.58845 1.01051 0.83709 +C 2.71984 1.97253 0.47637 +C 4.07316 1.26477 0.48153 +C 5.20773 2.21361 0.11578 +O 6.43171 1.47945 0.14366 +C 7.53870 2.29078 -0.22750 +H -0.55633 1.00342 1.08784 +H 0.01582 2.11842 -0.16540 +H 0.21492 2.53096 1.54979 +H 1.56703 0.17744 0.12583 +H 1.76450 0.58490 1.83113 +H 2.73777 2.80447 1.19131 +H 2.53458 2.40325 -0.51547 +H 4.06356 0.42310 -0.22282 +H 4.26895 0.82694 1.46875 +H 5.26157 3.03774 0.83610 +H 5.04955 2.62495 -0.88761 +H 8.44534 1.68433 -0.16460 +H 7.63752 3.14074 0.45360 +H 7.42433 2.64294 -1.25672 + +19 +-1840.09 +C 2.22505 -0.80992 -1.42584 +C 2.73894 -0.28004 -0.09612 +C 3.04699 1.18726 -0.17293 +C 4.26352 1.70857 0.05624 +C 4.58540 3.16748 -0.00057 +O 5.14606 3.53099 1.25770 +C 5.46944 4.91348 1.30495 +H 1.99785 -1.87756 -1.34442 +H 2.97046 -0.68131 -2.21746 +H 1.30962 -0.29260 -1.73153 +H 3.62467 -0.85334 0.20250 +H 1.97881 -0.43963 0.67758 +H 2.21461 1.84606 -0.41060 +H 5.09403 1.05465 0.30976 +H 3.69078 3.76935 -0.19726 +H 5.31865 3.34648 -0.79523 +H 5.89690 5.13372 2.28665 +H 4.57023 5.52250 1.17148 +H 6.20959 5.16065 0.53797 + +19 +-1846.84 +C 2.74497 -1.12046 -1.41357 +C 2.96868 -0.54754 -0.02388 +C 3.27411 0.92350 -0.07643 +C 4.49485 1.49628 -0.06481 +C 5.78333 0.71887 -0.05630 +O 4.73565 2.85612 -0.08858 +C 3.62861 3.74742 -0.12632 +H 2.50087 -2.18597 -1.34923 +H 3.64199 -1.01681 -2.03399 +H 1.91782 -0.61424 -1.92375 +H 3.75691 -1.10695 0.49005 +H 2.06287 -0.69142 0.57791 +H 2.38282 1.54400 -0.11108 +H 5.65101 -0.34992 -0.24077 +H 6.28768 0.84043 0.90800 +H 6.44976 1.09435 -0.84036 +H 4.02022 4.76903 -0.14196 +H 3.00724 3.63947 0.76868 +H 3.03801 3.60063 -1.03655 + +19 +-1839.52 +C 1.79272 -0.53244 -1.08716 +C 1.72159 0.24998 0.21678 +C 2.28549 1.64914 0.10090 +C 1.50806 2.72988 0.29415 +C 3.75349 1.78093 -0.22076 +O 4.50230 1.08380 0.77059 +C 5.89439 1.11703 0.49184 +H 1.28589 -1.49659 -0.97483 +H 2.82917 -0.73672 -1.37603 +H 1.30848 0.01158 -1.90537 +H 2.25451 -0.29729 1.00245 +H 0.67250 0.29008 0.53457 +H 0.45384 2.63502 0.53680 +H 1.90604 3.73791 0.22762 +H 4.06288 2.83302 -0.22937 +H 3.95695 1.35957 -1.21176 +H 6.41976 0.59229 1.29448 +H 6.25581 2.14952 0.45462 +H 6.10681 0.60911 -0.45416 + +21 +-1982.75 +C 2.87030 -0.80242 -1.15282 +C 2.44505 -0.03820 0.09236 +C 2.96489 1.41288 0.13208 +C 2.39772 2.11936 1.36884 +C 4.49891 1.51019 0.11829 +O 5.04870 0.77745 1.21080 +C 6.46788 0.83998 1.22527 +H 2.38540 -1.78391 -1.17337 +H 3.95126 -0.96937 -1.17247 +H 2.58408 -0.26457 -2.06193 +H 2.77521 -0.58776 0.98116 +H 1.34841 -0.02305 0.12494 +H 2.58832 1.94148 -0.75403 +H 2.71299 1.62676 2.29416 +H 1.30288 2.12217 1.34471 +H 2.73123 3.16138 1.40756 +H 4.80340 2.56100 0.19681 +H 4.89619 1.11706 -0.82413 +H 6.82973 0.26482 2.08202 +H 6.80520 1.87568 1.33224 +H 6.88019 0.40147 0.31115 + +19 +-1845.15 +C 1.68379 -0.33652 1.53645 +C 2.28093 -0.05567 0.16363 +C 2.62965 1.39957 -0.04431 +C 1.47869 2.36664 -0.08517 +C 3.90442 1.78463 -0.21569 +O 4.26728 3.08525 -0.44553 +C 5.60206 3.35409 -0.02431 +H 1.51941 -1.41153 1.66116 +H 0.71780 0.16209 1.66209 +H 2.35129 -0.00018 2.33564 +H 1.57490 -0.37191 -0.61440 +H 3.17190 -0.68471 0.04015 +H 0.73424 2.03854 -0.81807 +H 1.78565 3.37922 -0.36448 +H 0.99636 2.42987 0.89572 +H 4.73195 1.08502 -0.21221 +H 5.80522 4.41412 -0.20034 +H 6.32030 2.76616 -0.60499 +H 5.71905 3.15355 1.04560 + +21 +-1984.34 +C 2.51335 -0.79449 -1.19093 +C 2.15212 0.06059 0.01890 +C 2.73429 1.49397 -0.00568 +C 2.16286 2.28217 -1.19649 +C 2.34731 2.23685 1.28301 +O 4.15667 1.49964 -0.20492 +C 4.95425 0.92338 0.81856 +H 2.13469 -1.81227 -1.05278 +H 3.59598 -0.85655 -1.33215 +H 2.06530 -0.39986 -2.10696 +H 2.50352 -0.46594 0.91457 +H 1.05858 0.10659 0.10311 +H 2.50587 1.87109 -2.15232 +H 2.51341 3.32160 -1.17568 +H 1.06746 2.29013 -1.19092 +H 2.65375 1.68063 2.17485 +H 1.26428 2.38813 1.34714 +H 2.83931 3.21455 1.33349 +H 5.99792 0.96703 0.49372 +H 4.70025 -0.12644 0.98495 +H 4.87321 1.48920 1.74985 + +17 +-1750.24 +C 0.80927 0.03662 0.07058 +C 2.30299 -0.15810 0.03639 +C 2.74201 -1.58943 0.17691 +C 3.12880 0.89568 -0.12470 +C 4.63075 0.90463 -0.15327 +C 5.10090 1.17002 -1.52039 +C 5.48986 1.38487 -2.63488 +H 0.52409 1.08922 -0.02906 +H 0.40182 -0.32922 1.01879 +H 0.33569 -0.51489 -0.74823 +H 2.23831 -2.21187 -0.57059 +H 2.48117 -1.96671 1.17105 +H 3.81556 -1.73125 0.03585 +H 2.68503 1.88605 -0.23024 +H 5.06135 -0.02873 0.21853 +H 4.98600 1.69253 0.52117 +H 5.83163 1.57394 -3.62721 + +21 +-1983.72 +C 1.33407 -1.24390 -0.00806 +C 0.77090 0.17081 -0.06756 +C 1.23196 1.02642 1.12277 +C 0.81546 2.49974 0.95815 +C -0.69109 2.72571 0.92270 +O 0.67499 0.45481 2.31201 +C 1.34083 0.85195 3.50280 +H 0.99652 -1.82052 -0.87568 +H 1.00171 -1.76902 0.89362 +H 2.42901 -1.23075 -0.01502 +H -0.32202 0.09162 -0.07785 +H 1.08361 0.63717 -1.00819 +H 2.32769 0.97684 1.17634 +H 1.26069 2.90526 0.04129 +H 1.22359 3.08829 1.78770 +H -1.13862 2.28321 0.02936 +H -0.90638 3.79922 0.90117 +H -1.18101 2.30260 1.80401 +H 0.91715 0.28365 4.33510 +H 1.18523 1.91483 3.70254 +H 2.41094 0.62938 3.44269 + +17 +-1685.32 +C 1.00170 -0.05401 0.00292 +C 2.52000 0.00000 0.00000 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +C 3.88132 3.84424 0.00000 +O 2.78031 4.73654 -0.16446 +C 3.20224 6.09240 -0.17099 +H 0.65738 -1.09365 0.00284 +H 0.58499 0.44164 -0.88147 +H 0.58844 0.44035 0.88965 +H 2.89567 -0.53283 -0.88076 +H 2.89910 -0.53406 0.87854 +H 4.59396 3.99437 -0.81889 +H 4.38920 4.06685 0.94524 +H 2.32118 6.72688 -0.29946 +H 3.88909 6.27689 -1.00268 +H 3.68197 6.34990 0.77825 + +19 +-1844.66 +C 0.77313 -0.14994 -0.08989 +C 2.28442 -0.11751 0.07303 +C 2.84580 1.28439 -0.16820 +C 4.33278 1.31308 0.04719 +C 5.20904 1.66433 -0.90575 +O 6.57280 1.72473 -0.83992 +C 7.18120 1.33442 0.38550 +H 0.39522 -1.16164 0.08821 +H 0.48026 0.14950 -1.10106 +H 0.28760 0.52387 0.62341 +H 2.73696 -0.82812 -0.62930 +H 2.54091 -0.45766 1.08389 +H 2.38140 1.99579 0.52514 +H 2.59090 1.61452 -1.18285 +H 4.67093 1.03441 1.04012 +H 4.89599 1.95889 -1.90305 +H 8.26503 1.42799 0.26952 +H 6.95606 0.28804 0.61764 +H 6.87117 1.99147 1.20473 + +19 +-1847.05 +C 0.64434 0.47347 -0.99803 +C 1.87346 -0.25896 -0.48009 +C 3.02921 0.71109 -0.22101 +C 4.26299 0.01383 0.30755 +C 4.73288 0.27347 1.53834 +O 4.82758 -0.85034 -0.60626 +C 6.02071 -1.53062 -0.23372 +H -0.16432 -0.23603 -1.19948 +H 0.86786 1.00656 -1.92779 +H 0.28287 1.20052 -0.26371 +H 2.17081 -1.01636 -1.21522 +H 1.61288 -0.79028 0.44314 +H 2.69686 1.48637 0.48096 +H 3.29263 1.23033 -1.15098 +H 4.22747 0.98157 2.18894 +H 5.62096 -0.19292 1.94566 +H 6.31135 -2.18081 -1.06409 +H 5.85612 -2.16227 0.64521 +H 6.83585 -0.82066 -0.05992 + +21 +-1984.66 +C 0.95043 1.80658 0.94612 +C 2.46327 1.96214 0.96133 +C 3.11163 1.22590 -0.21502 +C 4.64258 1.36071 -0.21566 +C 5.23430 0.54400 -1.36308 +O 4.96001 2.74905 -0.35920 +C 6.32517 3.05596 -0.11305 +H 0.50567 2.33961 1.79239 +H 0.66291 0.75287 1.01920 +H 0.52350 2.21630 0.02494 +H 2.85592 1.56962 1.90653 +H 2.70969 3.02937 0.92527 +H 2.70836 1.63714 -1.14917 +H 2.83486 0.16521 -0.17486 +H 5.03234 0.99213 0.74153 +H 4.94037 0.96133 -2.33230 +H 4.90966 -0.50029 -1.31515 +H 6.32821 0.55346 -1.33114 +H 6.42262 4.14300 -0.04852 +H 6.95205 2.70906 -0.93859 +H 6.66376 2.62062 0.83171 + +15 +-1545.57 +C 0.87500 -0.16212 0.19363 +C 2.36017 0.00750 0.23796 +C 3.06231 1.13580 0.00867 +C 2.51647 2.49665 -0.29899 +C 4.54624 1.09922 0.12538 +O 5.09865 0.04739 -0.51386 +O 5.19852 1.96708 0.67929 +H 0.61969 -0.96927 -0.50157 +H 0.33813 0.73237 -0.12948 +H 0.50439 -0.43949 1.18595 +H 2.89030 -0.89902 0.52930 +H 1.42986 2.51270 -0.40381 +H 2.93814 2.86832 -1.23904 +H 2.77625 3.20304 0.49728 +H 4.45413 -0.47050 -1.03009 + +15 +-1544.94 +C 0.76068 -0.02703 0.08434 +C 2.24362 -0.02292 0.28456 +C 3.06137 0.91349 -0.22104 +C 4.54935 0.93934 -0.01152 +C 5.30823 0.81516 -1.32289 +O 4.93230 -0.24297 -2.07868 +O 6.21449 1.56501 -1.65691 +H 0.45706 -0.94273 -0.43234 +H 0.42040 0.82895 -0.50793 +H 0.25443 0.00649 1.05347 +H 2.64274 -0.82918 0.89617 +H 2.64870 1.72939 -0.81546 +H 4.88959 0.13747 0.65281 +H 4.82229 1.89299 0.45317 +H 4.19245 -0.74608 -1.68566 + +15 +-1545.31 +C 0.71859 -0.47801 0.19229 +C 2.12532 -0.73469 -0.27803 +C 2.43092 -1.79366 -1.04725 +C 3.16073 0.28938 0.12971 +C 3.43688 0.28944 1.62434 +O 3.71151 -0.93380 2.13685 +O 3.46329 1.30157 2.31067 +H 0.37304 0.49859 -0.16194 +H 0.67054 -0.48947 1.28555 +H 0.01809 -1.23299 -0.17902 +H 1.67176 -2.51060 -1.35173 +H 3.43749 -1.96710 -1.41644 +H 2.81298 1.28797 -0.15839 +H 4.11707 0.12486 -0.37979 +H 3.64073 -1.64604 1.47079 + +15 +-1541.82 +C 0.80147 -0.20399 0.12972 +C 2.27483 0.11725 -0.11535 +C 2.74244 -0.51638 -1.40539 +C 3.74094 -1.40618 -1.49382 +C 2.50791 1.62909 -0.15683 +O 3.80042 1.96694 -0.39674 +O 1.65105 2.47783 0.03754 +H 0.45062 0.26251 1.05669 +H 0.64388 -1.28417 0.21786 +H 0.16701 0.16667 -0.68412 +H 2.84932 -0.26559 0.73841 +H 2.22253 -0.21678 -2.31545 +H 4.28693 -1.75402 -0.62228 +H 4.02268 -1.82597 -2.45660 +H 4.37193 1.19029 -0.55677 + +15 +-1545.17 +C 0.99572 -0.01079 -0.17597 +C 2.48848 -0.10217 0.00173 +C 2.99974 -1.49660 0.24709 +C 3.24149 1.01558 -0.01392 +C 4.70684 1.09056 0.13749 +O 5.36369 0.25744 -0.69108 +O 5.25395 1.90151 0.86410 +H 0.65924 1.01728 -0.34719 +H 0.48173 -0.38442 0.71698 +H 0.68031 -0.61059 -1.03584 +H 2.40210 -1.98679 1.02304 +H 4.03706 -1.51807 0.59129 +H 2.92813 -2.09042 -0.66946 +H 2.78096 1.99675 -0.09444 +H 4.76662 -0.23601 -1.28366 + +19 +-1900.69 +C 0.93745 -0.00237 0.05136 +C 2.47868 0.05050 0.06677 +C 2.97585 -0.75947 1.28123 +C 2.98855 -0.64949 -1.19150 +C 3.81268 -0.16928 -2.13488 +C 2.87907 1.52129 0.11824 +C 3.63550 2.14130 1.03571 +H 0.52379 0.51592 -0.82286 +H 0.51456 0.46958 0.94646 +H 0.57031 -1.03559 0.02160 +H 2.59996 -0.34267 2.22345 +H 4.07137 -0.77922 1.33340 +H 2.63579 -1.80165 1.23352 +H 2.63813 -1.67513 -1.32168 +H 4.22770 0.83130 -2.09268 +H 4.09874 -0.78586 -2.98155 +H 2.49053 2.13435 -0.69663 +H 4.07034 1.62521 1.88467 +H 3.84154 3.20538 0.95022 + +17 +-1685.55 +C 1.03198 -0.00328 -0.11850 +C 2.56169 -0.06601 -0.01454 +C 2.93507 -0.78042 1.29692 +C 3.15379 -0.85775 -1.18808 +C 3.14276 1.35212 0.00532 +O 2.87757 2.08109 -1.10321 +O 3.79544 1.82034 0.92609 +H 0.70394 0.43008 -1.06935 +H 0.60842 0.61400 0.68216 +H 0.58884 -1.00282 -0.04480 +H 2.53824 -0.24566 2.16789 +H 4.02270 -0.84341 1.41963 +H 2.53681 -1.80097 1.32212 +H 2.85853 -0.43761 -2.15548 +H 2.82047 -1.90153 -1.16974 +H 4.24932 -0.85222 -1.15324 +H 2.35080 1.62280 -1.78208 + +17 +-1686.62 +C 1.00635 -0.24086 0.21571 +C 2.41316 -0.24708 -0.38841 +C 2.43661 -1.14546 -1.62695 +C 2.87574 1.17132 -0.76038 +C 3.20807 2.03203 0.43932 +O 3.50253 3.30623 0.08753 +O 3.24090 1.65479 1.60042 +H 0.96818 0.34971 1.13575 +H 0.68948 -1.25920 0.46546 +H 0.27524 0.17677 -0.48439 +H 3.10290 -0.67292 0.35127 +H 1.76297 -0.76842 -2.40414 +H 2.12630 -2.16469 -1.37433 +H 3.44525 -1.19981 -2.04959 +H 2.09901 1.67448 -1.34806 +H 3.78810 1.11188 -1.36622 +H 3.45683 3.46860 -0.87347 + +13 +-1384.56 +C 0.99100 -0.05481 0.01091 +C 2.51206 0.02807 -0.04944 +C 3.03251 -0.74952 -1.19623 +C 3.45417 -1.39172 -2.11974 +C 2.92582 1.49302 -0.06190 +O 3.08671 2.05085 -1.28451 +O 3.03508 2.16062 0.95902 +H 0.60285 0.49323 0.87655 +H 0.65466 -1.09455 0.08955 +H 0.53130 0.37838 -0.88532 +H 2.93354 -0.40833 0.86501 +H 3.83139 -1.97438 -2.92993 +H 2.95478 1.43249 -2.02864 + +13 +-1392.3 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.07816 0.00000 0.00000 +C 5.71406 1.33474 -0.33163 +O 5.02100 2.11974 -1.18937 +O 6.82175 1.66137 0.07501 +H 0.60611 1.02093 0.01068 +H 0.60588 -0.51968 0.87872 +H 0.60597 -0.50106 -0.88951 +H 5.46066 -0.72885 -0.72270 +H 5.43845 -0.29420 0.99251 +H 4.15938 1.74829 -1.46074 + +15 +-1543.82 +C 1.81682 -0.63224 -0.99488 +C 2.90525 -0.27721 0.00598 +C 3.05324 1.21188 0.14707 +C 4.17621 1.87191 -0.18149 +C 4.38782 3.32302 -0.01999 +O 3.27275 4.06434 -0.14783 +O 5.49605 3.79917 0.16470 +H 1.70856 -1.71927 -1.06597 +H 2.05840 -0.25038 -1.99268 +H 0.84940 -0.21519 -0.69523 +H 3.84852 -0.73962 -0.30747 +H 2.65307 -0.69975 0.98532 +H 2.20384 1.72954 0.58644 +H 5.05469 1.34320 -0.54002 +H 2.49964 3.56026 -0.45756 + +15 +-1543.15 +C 3.01938 -0.55156 1.16005 +C 2.65294 0.24457 -0.08442 +C 2.86341 1.72642 0.09851 +C 1.83609 2.59045 0.18520 +C 4.27629 2.19093 0.05444 +O 4.51510 3.29327 0.79208 +O 5.15486 1.59961 -0.55185 +H 2.83588 -1.61721 0.99092 +H 2.41858 -0.23795 2.02044 +H 4.07646 -0.42961 1.41791 +H 1.60472 0.03748 -0.33499 +H 3.23961 -0.11533 -0.93827 +H 0.80876 2.23242 0.17334 +H 1.96437 3.66800 0.22074 +H 3.76438 3.56177 1.35199 + +17 +-1685.76 +C 4.01634 -1.09646 0.05434 +C 3.20866 -0.06121 0.82716 +C 3.35181 1.35495 0.24809 +C 2.36876 2.31154 0.91850 +C 4.75767 1.90144 0.43712 +O 5.09457 2.82390 -0.49438 +O 5.51712 1.58565 1.34002 +H 3.85595 -2.09217 0.48027 +H 5.08880 -0.88394 0.09605 +H 3.71195 -1.12573 -0.99680 +H 3.51622 -0.08051 1.87972 +H 2.15376 -0.36079 0.79909 +H 3.13585 1.30688 -0.82648 +H 2.55049 2.37541 1.99735 +H 1.33593 1.98192 0.76508 +H 2.46338 3.32344 0.50947 +H 4.39382 3.00394 -1.14854 + +13 +-1388.07 +C 1.00095 -0.05383 0.00300 +C 2.52000 0.00000 0.00000 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +C 3.92326 3.82697 0.00000 +O 5.27412 3.87854 0.00000 +O 3.19565 4.80392 0.00000 +H 0.65727 -1.09313 0.00163 +H 0.58508 0.44298 -0.88049 +H 0.58879 0.43941 0.89022 +H 2.89557 -0.53273 -0.88086 +H 2.89916 -0.53417 0.87844 +H 5.66021 2.98198 0.00000 + +17 +-1686.25 +C 1.03450 -0.33794 0.14251 +C 2.55113 -0.32105 0.03734 +C 3.10159 1.10222 0.11168 +C 4.62598 1.11469 0.01191 +C 5.18493 2.51788 0.07198 +O 6.53252 2.53784 -0.05946 +O 4.53065 3.53615 0.22420 +H 0.66169 -1.36527 0.08255 +H 0.57828 0.23700 -0.66969 +H 0.70267 0.08875 1.09445 +H 2.85104 -0.78739 -0.90845 +H 2.97438 -0.92737 0.84672 +H 2.78957 1.57111 1.05316 +H 2.67391 1.70677 -0.69783 +H 4.93643 0.66346 -0.93714 +H 5.05665 0.54069 0.83995 +H 6.92861 1.65343 -0.17231 + +21 +-1986.54 +C 7.76742 0.29899 2.27221 +C 6.67346 1.23279 1.78015 +C 5.38013 0.47664 1.48837 +C 4.27328 1.41605 1.02439 +O 3.11244 0.63636 0.74075 +C 2.01414 1.45375 0.34041 +C 0.84618 0.55185 -0.00848 +H 8.68723 0.86057 2.46337 +H 7.98891 -0.47332 1.52872 +H 7.47150 -0.19476 3.20352 +H 7.01744 1.74301 0.87299 +H 6.49224 2.00436 2.53739 +H 5.04500 -0.06381 2.38279 +H 5.55339 -0.28976 0.72247 +H 4.58272 1.94910 0.11848 +H 4.04334 2.14605 1.80861 +H 2.29485 2.05278 -0.53294 +H 1.73677 2.12312 1.16174 +H 1.11697 -0.13010 -0.82049 +H -0.02125 1.14091 -0.31650 +H 0.56763 -0.06778 0.84937 + +17 +-1745.43 +C 0.98716 0.00679 0.13694 +C 2.52000 0.00000 0.00000 +C 3.12650 -0.74985 1.19939 +C 2.88482 -0.75502 -1.27319 +C 3.56170 -0.31344 -2.34419 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +H 0.51127 0.52709 -0.70386 +H 0.67080 0.51758 1.05480 +H 0.58050 -1.01112 0.16935 +H 2.87061 -0.25994 2.14702 +H 4.22153 -0.78567 1.13848 +H 2.76389 -1.78332 1.25437 +H 2.54311 -1.79046 -1.30315 +H 3.94466 0.69894 -2.41637 +H 3.74881 -0.97106 -3.18743 +H 3.75565 3.48721 -0.00144 + +13 +-1418.1 +C 0.84883 0.20327 0.03251 +C 2.18461 0.07557 -0.01267 +C 2.85513 -1.27162 -0.01236 +C 3.20969 -1.64554 -1.42964 +O 2.78218 -2.65136 -1.99085 +C 2.98882 1.25525 -0.01936 +C 3.66813 2.24538 -0.02059 +H 0.36784 1.17762 0.04676 +H 0.19657 -0.66520 0.04890 +H 2.19940 -2.04548 0.40271 +H 3.77154 -1.26120 0.58734 +H 3.92324 -0.97718 -1.94188 +H 4.26463 3.12795 -0.01644 + +13 +-1410.66 +C 1.59650 -0.67467 0.12844 +C 2.63252 -0.06164 0.71918 +C 3.12895 1.31641 0.36945 +C 3.06827 2.25244 1.57209 +O 2.94726 1.91123 2.74627 +C 4.51155 1.23692 -0.13635 +C 5.63810 1.17273 -0.54610 +H 1.28873 -1.66661 0.44681 +H 1.03448 -0.21169 -0.67646 +H 3.15075 -0.57453 1.52929 +H 2.48405 1.76075 -0.39865 +H 3.16479 3.32385 1.32139 +H 6.64063 1.10619 -0.90440 + +15 +-1577.59 +C 0.41533 -0.19568 -0.05009 +C 1.63068 -0.21575 0.51241 +C 2.76166 0.69134 0.12552 +C 3.96018 -0.12726 -0.33819 +O 4.48939 -0.97751 0.37768 +C 4.48435 0.16031 -1.70659 +C 5.55802 -0.48439 -2.18167 +H -0.35650 -0.88545 0.27977 +H 0.15792 0.49935 -0.84293 +H 1.83532 -0.93475 1.30550 +H 3.07664 1.28802 0.98861 +H 2.45407 1.39354 -0.65678 +H 3.96912 0.90348 -2.30138 +H 6.07838 -1.23350 -1.59048 +H 5.93850 -0.27745 -3.17578 + +13 +-1417.01 +C 1.47944 -0.51220 0.77892 +C 2.43461 -0.18533 -0.10152 +C 3.15713 1.13197 -0.12160 +C 4.65792 0.94816 0.03851 +O 5.30119 0.00201 -0.39918 +C 5.35893 2.03160 0.69714 +C 5.94419 2.92979 1.24182 +H 1.00136 -1.48698 0.73870 +H 1.15235 0.17177 1.55590 +H 2.72603 -0.91308 -0.85840 +H 2.78471 1.78664 0.67517 +H 2.97958 1.63376 -1.07884 +H 6.47496 3.72034 1.72108 + +17 +-1700.9 +C 4.40555 -1.72344 -1.35318 +C 3.99927 -0.96708 -0.32712 +C 2.91239 0.06661 -0.42447 +C 3.37061 1.45120 0.03723 +O 2.25611 2.34160 -0.07420 +C 2.43831 3.63481 0.32484 +C 3.53334 4.22000 0.82142 +H 5.18526 -2.46709 -1.22138 +H 3.96772 -1.62916 -2.34166 +H 4.45736 -1.11202 0.64977 +H 2.06264 -0.25414 0.19138 +H 2.52484 0.13844 -1.44861 +H 4.19418 1.80422 -0.59594 +H 3.70490 1.40104 1.08101 +H 1.51300 4.18299 0.18217 +H 4.46879 3.69602 0.97321 +H 3.50719 5.27095 1.09302 + +13 +-1421.47 +C 1.01302 -0.30009 0.13876 +C 2.48396 -0.03053 0.13477 +C 3.13902 1.13799 0.00000 +C 2.41982 2.43991 -0.13676 +O 2.98851 3.51140 -0.31483 +C 4.54502 1.13799 0.00000 +C 5.73518 1.13799 0.00000 +H 0.79522 -1.13371 -0.53802 +H 0.40559 0.54482 -0.19110 +H 0.69025 -0.58845 1.14424 +H 3.08437 -0.93444 0.24876 +H 1.32409 2.40171 -0.06083 +H 6.80021 1.15235 -0.00223 + +17 +-1704.09 +C 0.27159 -0.32136 -0.07156 +C 1.72295 -0.02448 -0.26366 +C 2.33093 1.17326 -0.23190 +C 1.62194 2.49201 -0.09286 +O 3.70461 1.20221 -0.47387 +C 4.50808 2.10648 0.17203 +C 5.78894 2.27387 -0.16325 +H 0.15692 -1.12010 0.66799 +H -0.16579 -0.66482 -1.01358 +H -0.30214 0.53664 0.28590 +H 2.34791 -0.90022 -0.43544 +H 0.56335 2.42789 -0.35987 +H 2.06249 3.23791 -0.76294 +H 1.69110 2.85961 0.93536 +H 4.04253 2.64866 0.98257 +H 6.23029 1.70069 -0.97164 +H 6.41584 2.98323 0.36400 + +17 +-1708.98 +C 0.91723 -0.28289 -0.12180 +C 2.38027 0.02486 -0.19280 +C 2.99266 1.20054 0.06707 +C 2.24323 2.46736 0.42141 +O 2.30233 2.70013 1.82405 +C 4.45173 1.25196 -0.03236 +C 5.23828 2.28847 0.28557 +H 0.76718 -1.19671 0.46297 +H 0.52307 -0.45492 -1.12811 +H 0.32698 0.50210 0.35491 +H 2.98677 -0.83830 -0.46946 +H 1.18981 2.42529 0.13239 +H 2.65548 3.33922 -0.09768 +H 2.32311 1.82655 2.25105 +H 4.94696 0.35046 -0.39250 +H 4.85448 3.22552 0.67435 +H 6.31608 2.21168 0.17552 + +15 +-1550.92 +C 1.03625 -0.30486 -0.12799 +C 2.50941 -0.04782 -0.12442 +C 3.13902 1.13799 0.00000 +C 2.43329 2.47063 0.10684 +O 2.35444 2.88458 1.46506 +C 4.54502 1.13799 0.00000 +C 5.73518 1.13799 0.00000 +H 0.80234 -1.09240 0.59546 +H 0.72078 -0.64736 -1.11790 +H 0.44127 0.57015 0.14241 +H 3.11491 -0.95069 -0.22102 +H 1.42005 2.44119 -0.30191 +H 2.97222 3.24094 -0.45552 +H 2.32349 2.08146 2.01186 +H 6.80029 1.14098 0.00196 + +15 +-1584.59 +C 0.39573 0.42674 -0.08107 +C 1.82330 0.06035 0.15596 +C 2.84951 0.91602 0.02781 +C 4.24361 0.46154 0.28400 +O 4.51893 -0.68583 0.61234 +C 5.27692 1.51771 0.10784 +C 6.57185 1.23796 0.30229 +H -0.02249 -0.19895 -0.87539 +H 0.28114 1.47468 -0.37585 +H -0.18751 0.26245 0.83007 +H 2.01356 -0.97160 0.44956 +H 2.68988 1.94705 -0.26240 +H 4.96186 2.51286 -0.17958 +H 6.90069 0.24267 0.59096 +H 7.33282 2.00025 0.17654 + +21 +-2047.43 +C 0.94166 0.03149 -0.01090 +C 2.46891 -0.17641 0.00703 +C 2.83580 -0.98200 1.26614 +C 2.86835 -0.98010 -1.24339 +C 3.14982 1.21958 0.01146 +C 4.65539 1.20658 0.02483 +C 5.41833 1.67507 -0.97006 +H 0.62857 0.58884 -0.90069 +H 0.60899 0.59240 0.86950 +H 0.41013 -0.92668 -0.01527 +H 2.59732 -0.42103 2.17635 +H 3.90157 -1.23109 1.29302 +H 2.28173 -1.92683 1.30363 +H 2.63718 -0.42508 -2.15921 +H 2.32876 -1.93298 -1.28743 +H 3.93852 -1.21177 -1.25132 +H 2.81858 1.78183 0.89458 +H 2.79626 1.79258 -0.85664 +H 5.14027 0.80923 0.91430 +H 4.98618 2.09104 -1.87466 +H 6.50233 1.64891 -0.89845 + +13 +-1424.25 +C 0.87154 0.04284 -0.02739 +C 2.36165 -0.01254 -0.13162 +C 3.16188 1.02163 0.17015 +C 4.64635 0.99323 0.07531 +O 5.28555 1.99724 0.37584 +C 5.36971 -0.18384 -0.36159 +C 5.97914 -1.15463 -0.72265 +H 0.51884 -0.71972 0.67370 +H 0.42238 -0.15449 -1.00551 +H 0.51610 1.01768 0.32118 +H 2.77508 -0.95843 -0.47344 +H 2.75940 1.97012 0.51216 +H 6.53058 -2.00890 -1.04125 + +17 +-1705.55 +C 1.75314 0.34118 -2.63928 +C 2.95691 0.36700 -1.75466 +C 3.25926 1.38197 -0.92590 +C 4.44323 1.47641 0.00207 +O 5.27276 0.32974 -0.12245 +C 5.32748 2.67601 -0.21138 +C 5.24036 3.62424 -1.15625 +H 1.11401 -0.50669 -2.37482 +H 2.06187 0.22721 -3.68319 +H 1.15889 1.25676 -2.55822 +H 3.59728 -0.51111 -1.79838 +H 2.57944 2.23120 -0.87735 +H 4.06827 1.50062 1.03137 +H 5.66275 0.38112 -1.01129 +H 6.13935 2.75845 0.51104 +H 4.46837 3.61918 -1.91884 +H 5.95859 4.43840 -1.18675 + +15 +-1547.75 +C 0.78122 0.01853 0.09463 +C 2.26552 0.00348 0.26625 +C 3.08999 0.93835 -0.23903 +C 4.58847 0.99659 -0.10137 +O 5.08291 -0.15761 0.56273 +C 5.20848 1.09104 -1.43081 +C 5.72199 1.16505 -2.51534 +H 0.45590 -0.89564 -0.41117 +H 0.44060 0.87491 -0.49577 +H 0.29366 0.06290 1.07324 +H 2.66838 -0.81933 0.85313 +H 2.65473 1.76471 -0.79953 +H 4.85686 1.86965 0.50233 +H 4.94152 -0.89681 -0.05204 +H 6.18014 1.23038 -3.47488 + +17 +-1703.05 +C 0.64265 -0.13582 0.38273 +C 2.13291 -0.03651 0.36396 +C 2.80851 1.06171 -0.01081 +C 4.30335 1.17258 -0.02107 +O 4.66291 2.21834 0.88094 +C 5.99330 2.45356 1.07514 +C 7.04839 1.84651 0.51957 +H 0.31886 -0.98721 -0.22424 +H 0.16177 0.76543 -0.01124 +H 0.29248 -0.29151 1.40810 +H 2.67600 -0.91973 0.69285 +H 2.26778 1.95073 -0.32618 +H 4.63430 1.42413 -1.03561 +H 4.76387 0.22735 0.29050 +H 6.11008 3.25657 1.79612 +H 6.96148 1.04537 -0.20157 +H 8.05389 2.15606 0.79197 + +15 +-1582.39 +C 0.82590 -0.13889 -0.36538 +C 2.13857 -0.58356 0.21501 +C 2.26932 -1.76482 0.84181 +C 3.25163 0.41537 0.07396 +O 3.00160 1.59495 -0.15929 +C 4.65528 -0.07402 0.17659 +C 5.67450 0.79474 0.19491 +H 0.45646 0.75163 0.15392 +H 0.05668 -0.91403 -0.28034 +H 0.93843 0.09709 -1.42884 +H 1.42378 -2.44216 0.92888 +H 3.18710 -2.09394 1.31494 +H 4.84499 -1.13791 0.20979 +H 5.50792 1.86800 0.14643 +H 6.70086 0.44944 0.25462 + +13 +-1423.08 +C 0.97188 0.01844 0.13683 +C 2.44739 -0.09568 -0.10474 +C 3.05004 -1.26961 -0.35688 +C 3.21371 1.19397 -0.04658 +O 2.63566 2.25056 0.18755 +C 4.64870 1.24190 -0.26228 +C 5.83606 1.29538 -0.43909 +H 0.50946 0.67104 -0.61108 +H 0.77627 0.43217 1.13165 +H 0.47233 -0.95468 0.07988 +H 2.47889 -2.19281 -0.39508 +H 4.11722 -1.36013 -0.53258 +H 6.88836 1.35576 -0.59416 + +17 +-1705.28 +C 2.88994 -1.65703 1.09154 +C 3.33089 -0.27879 1.50981 +C 3.21951 0.11313 2.79269 +C 3.87874 0.57496 0.38338 +O 2.77228 1.14783 -0.30082 +C 4.84777 1.64363 0.82275 +C 4.74031 2.96709 0.63018 +H 2.13697 -1.59568 0.29834 +H 2.45085 -2.22174 1.92206 +H 3.74565 -2.23066 0.71658 +H 2.81566 -0.54665 3.55522 +H 3.51526 1.10473 3.11949 +H 4.41173 -0.06255 -0.33159 +H 2.22288 1.56068 0.38646 +H 5.73658 1.27311 1.33209 +H 3.89493 3.40272 0.10754 +H 5.51404 3.64262 0.98096 + +15 +-1547.65 +C 0.98764 0.01683 0.25220 +C 2.46991 -0.14797 0.04523 +C 3.00522 -1.37217 -0.11896 +C 3.32199 1.10212 0.01351 +O 2.81605 1.98661 -0.97882 +C 3.33998 1.77068 1.32415 +C 3.35833 2.32354 2.39054 +H 0.78001 0.51830 1.20250 +H 0.46746 -0.94714 0.27237 +H 0.54821 0.60726 -0.55796 +H 2.39299 -2.26896 -0.10389 +H 4.07074 -1.51097 -0.27781 +H 4.34965 0.85786 -0.27854 +H 2.07857 2.46811 -0.57049 +H 3.37905 2.81236 3.33751 + +17 +-1702.77 +C 1.86857 -3.07922 0.78837 +C 1.31043 -1.69053 0.90015 +C 0.32018 -1.39343 1.75966 +C 1.93426 -0.65228 0.00184 +O 1.57342 -0.95369 -1.34689 +C 2.03844 -0.12334 -2.32658 +C 2.84263 0.94088 -2.22103 +H 1.76778 -3.45750 -0.23386 +H 1.35583 -3.78383 1.45382 +H 2.93084 -3.08343 1.05784 +H -0.12106 -2.14906 2.40052 +H -0.08580 -0.39012 1.83280 +H 3.02461 -0.68168 0.11920 +H 1.57732 0.35100 0.26359 +H 1.64907 -0.45195 -3.28471 +H 3.24925 1.28758 -1.27865 +H 3.11857 1.49873 -3.11039 + +13 +-1423.74 +C 0.92139 0.10618 -0.04283 +C 2.42085 -0.00648 -0.00815 +C 3.09750 -1.16633 0.05646 +C 2.46097 -2.49862 0.06135 +O 3.13089 -3.52093 0.14558 +C 3.18209 1.20367 -0.02923 +C 3.81923 2.22124 -0.04624 +H 0.59370 1.11957 0.21566 +H 0.44971 -0.56795 0.67928 +H 0.54492 -0.12168 -1.04530 +H 4.18298 -1.19186 0.09370 +H 1.36413 -2.53073 -0.02217 +H 4.38586 3.12312 -0.06144 + +19 +-1892.91 +C 0.81791 0.25121 0.01127 +C 2.34562 0.04118 0.01387 +C 2.72369 -0.75161 1.27917 +C 2.72455 -0.77759 -1.23397 +C 3.02739 1.43282 0.00000 +C 4.47072 1.38881 0.00043 +C 5.66032 1.35253 0.00078 +H 0.49606 0.80167 -0.87976 +H 0.49541 0.82012 0.89053 +H 0.28429 -0.70626 0.02109 +H 2.48228 -0.18557 2.18546 +H 3.79235 -0.98862 1.30521 +H 2.17871 -1.70174 1.32590 +H 2.48396 -0.23044 -2.15221 +H 2.17978 -1.72863 -1.26173 +H 3.79345 -1.01516 -1.25447 +H 2.68765 2.00973 0.87014 +H 2.68770 1.99198 -0.88168 +H 6.72547 1.31930 0.00110 + +15 +-1552.1 +C 0.85369 0.26951 0.17513 +C 2.33540 0.04773 0.04568 +C 2.92962 -1.15311 -0.09303 +C 2.29022 -2.50155 -0.10542 +O 2.51786 -3.09431 -1.37401 +C 3.17450 1.20765 0.05552 +C 3.87432 2.18139 0.06358 +H 0.53204 1.08793 -0.47917 +H 0.60087 0.53753 1.20633 +H 0.26106 -0.60434 -0.10536 +H 4.01547 -1.18827 -0.18889 +H 1.21539 -2.48813 0.08455 +H 2.75210 -3.13704 0.65644 +H 2.22036 -2.45418 -2.04298 +H 4.49815 3.04574 0.07059 + +17 +-1707. +C 0.26475 -0.12757 -0.46714 +C 1.66864 -0.56265 -0.16160 +C 1.92476 -2.03846 -0.26956 +C 2.61533 0.32549 0.18244 +O 3.90821 -0.03205 0.47038 +C 4.82056 0.93985 0.79217 +C 6.08446 0.64159 1.09831 +H 0.13604 0.95586 -0.36633 +H -0.44085 -0.61122 0.21694 +H -0.00328 -0.40065 -1.49343 +H 1.27467 -2.58640 0.42102 +H 2.95881 -2.30845 -0.03330 +H 1.71736 -2.38441 -1.28784 +H 2.41363 1.38601 0.25571 +H 4.45080 1.95514 0.77910 +H 6.42757 -0.38753 1.10250 +H 6.79602 1.42012 1.34968 + +15 +-1557.98 +C 0.98598 -0.01684 0.01764 +C 2.52000 0.00000 0.00000 +C 3.05825 -0.74229 1.23068 +C 2.96764 -0.77338 -1.23871 +O 3.49396 -0.28985 -2.23730 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +H 0.57362 0.48539 -0.86573 +H 0.58946 0.49387 0.90276 +H 0.59747 -1.04154 0.01794 +H 2.75113 -0.25128 2.16162 +H 4.15450 -0.78012 1.22329 +H 2.69925 -1.77757 1.26377 +H 2.74701 -1.85580 -1.21548 +H 3.75986 3.48593 -0.01372 + +19 +-1847.41 +C 1.12715 -0.49142 0.14819 +C 2.64238 -0.74597 0.09961 +C 3.06152 -1.42909 1.40886 +C 2.94856 -1.62712 -1.11997 +O 3.23391 0.56250 -0.02491 +C 4.58848 0.65443 -0.14749 +C 5.18109 1.81136 -0.43926 +H 0.78862 0.02078 -0.76003 +H 0.86915 0.16493 0.98758 +H 0.56089 -1.42305 0.25122 +H 2.89250 -0.76605 2.26470 +H 4.12680 -1.68129 1.41297 +H 2.50284 -2.35697 1.57119 +H 2.71324 -1.09898 -2.05089 +H 2.37310 -2.55872 -1.09345 +H 4.00892 -1.89561 -1.16945 +H 5.15251 -0.25231 0.01504 +H 4.59497 2.71178 -0.59315 +H 6.25937 1.88129 -0.52819 + +19 +-1846.98 +C 0.92884 -0.21817 0.11303 +C 2.45496 -0.04361 -0.01938 +C 3.12215 -0.68397 1.21263 +C 2.90514 -0.77921 -1.30793 +O 4.32218 -0.79901 -1.46561 +C 2.89222 1.42031 -0.07684 +C 2.11260 2.51003 -0.11759 +H 0.39964 0.19333 -0.75472 +H 0.54247 0.27631 1.01241 +H 0.65910 -1.27868 0.18446 +H 2.78668 -0.20339 2.14003 +H 4.21515 -0.59988 1.17753 +H 2.87619 -1.74999 1.28489 +H 2.46827 -0.32077 -2.20386 +H 2.57536 -1.82365 -1.28372 +H 4.59223 0.10090 -1.71698 +H 3.96939 1.58611 -0.06461 +H 1.02941 2.46074 -0.11971 +H 2.55610 3.50185 -0.14322 + +17 +-1693. +C 0.98225 0.00902 0.00661 +C 2.52000 0.00000 0.00000 +C 3.02363 -0.72403 1.26058 +C 3.00393 -0.73729 -1.27202 +O 4.41782 -0.93349 -1.29074 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +H 0.58122 0.51552 -0.88040 +H 0.58781 0.53330 0.88615 +H 0.57854 -1.01038 0.01906 +H 2.64623 -0.24431 2.17128 +H 4.11761 -0.71652 1.32376 +H 2.69374 -1.76849 1.27303 +H 2.72944 -0.19024 -2.18230 +H 2.54587 -1.73090 -1.33635 +H 4.82889 -0.05338 -1.22150 +H 3.75118 3.48942 0.00542 + +17 +-1723.94 +C 1.18841 -0.88926 0.15342 +C 2.53416 -0.26257 -0.20316 +C 3.20609 -1.02273 -1.34098 +C 2.35921 1.19980 -0.59972 +O 1.34088 1.61988 -1.14530 +C 3.51240 2.10821 -0.32107 +C 3.45751 3.40751 -0.63786 +H 0.69483 -0.32173 0.95003 +H 1.32008 -1.91878 0.50242 +H 0.51157 -0.90771 -0.70787 +H 3.16939 -0.30650 0.68986 +H 2.60836 -0.97541 -2.25805 +H 3.34572 -2.07623 -1.07802 +H 4.18980 -0.59891 -1.56899 +H 4.39093 1.67869 0.14433 +H 2.57743 3.84148 -1.10597 +H 4.29415 4.06728 -0.43561 + +15 +-1563.68 +C 0.97697 -0.05334 0.04175 +C 2.49857 0.00879 -0.03593 +C 3.01712 -0.77353 -1.23936 +C 2.94566 1.45854 -0.11023 +O 3.11164 2.08033 -1.15195 +C 3.14822 2.13323 1.15653 +C 3.31617 2.69532 2.20477 +H 0.60638 0.48261 0.92221 +H 0.63139 -1.09016 0.10825 +H 0.51471 0.40528 -0.83958 +H 2.92631 -0.44067 0.86888 +H 2.60239 -0.38961 -2.17804 +H 2.74982 -1.83235 -1.15902 +H 4.10826 -0.70332 -1.30716 +H 3.46789 3.20413 3.12839 + +19 +-1849.15 +C 0.84816 -0.17388 0.04069 +C 2.37643 -0.13432 -0.07328 +C 2.82171 -1.07951 -1.19434 +C 2.93983 1.28852 -0.30197 +O 2.49245 1.81077 -1.54925 +C 2.61181 2.23895 0.82446 +C 2.02425 3.44010 0.72847 +H 0.49360 0.44330 0.87271 +H 0.50399 -1.19760 0.22710 +H 0.36190 0.17603 -0.87607 +H 2.78925 -0.51898 0.86862 +H 2.40414 -0.78330 -2.16293 +H 2.49466 -2.10489 -0.98885 +H 3.91337 -1.09084 -1.28334 +H 4.03309 1.22386 -0.36493 +H 1.53450 1.94860 -1.47441 +H 2.91027 1.89858 1.81481 +H 1.72637 3.86558 -0.22416 +H 1.84883 4.04192 1.61557 + +17 +-1691.77 +C 0.95199 -0.04418 0.05552 +C 2.48224 -0.03953 -0.04785 +C 2.90960 -0.83904 -1.28340 +C 3.03443 1.40248 -0.07486 +O 2.53819 2.12844 1.04780 +C 4.50589 1.43720 -0.02917 +C 5.70634 1.47422 0.01346 +H 0.61423 0.43503 0.97997 +H 0.56609 -1.06932 0.05980 +H 0.49722 0.48499 -0.78876 +H 2.86608 -0.55337 0.84416 +H 2.56790 -0.35551 -2.20496 +H 2.48731 -1.84949 -1.25646 +H 3.99774 -0.94350 -1.33697 +H 2.68024 1.91958 -0.97376 +H 2.97519 1.76093 1.83473 +H 6.76970 1.51240 0.04916 + +15 +-1586.9 +C 0.98199 0.00038 -0.01098 +C 2.52000 0.00000 0.00000 +C 3.00984 -0.71676 1.26977 +C 3.00584 -0.74612 -1.18632 +C 3.40216 -1.34848 -2.14850 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +H 0.58698 0.49855 -0.90562 +H 0.57482 0.52574 0.86152 +H 0.58084 -1.02048 -0.00314 +H 2.65926 -0.21001 2.17706 +H 4.10602 -0.74723 1.31598 +H 2.65379 -1.75358 1.30753 +H 3.75683 -1.87709 -3.00303 +H 3.75764 3.48664 -0.00467 + +19 +-1846.9 +C 0.77355 -0.28451 0.25203 +C 2.27288 -0.34545 -0.03312 +C 2.53708 -1.12823 -1.32152 +C 2.86233 1.07057 -0.10935 +O 4.27996 0.97641 -0.26644 +C 4.97707 2.14233 -0.39263 +C 4.52643 3.40197 -0.38852 +H 0.57761 0.23846 1.19393 +H 0.35204 -1.29186 0.33578 +H 0.23791 0.24138 -0.54576 +H 2.76518 -0.88485 0.78588 +H 2.09806 -0.62365 -2.18893 +H 2.10550 -2.13299 -1.26038 +H 3.61097 -1.24097 -1.50278 +H 2.63579 1.61106 0.81753 +H 2.42484 1.60892 -0.96006 +H 6.03226 1.91474 -0.50836 +H 3.47958 3.65600 -0.27404 +H 5.22341 4.22616 -0.50388 + +17 +-1715.74 +C 1.04537 -0.05395 0.07586 +C 2.54938 0.07656 -0.17639 +C 2.93769 -0.67223 -1.45659 +C 4.43406 -0.81892 -1.56494 +O 4.99800 -1.90645 -1.64429 +C 2.91695 1.54047 -0.26138 +C 3.78467 2.14209 0.56330 +H 0.75468 0.46728 0.99467 +H 0.76140 -1.10596 0.18744 +H 0.46121 0.36648 -0.74998 +H 3.07261 -0.38342 0.67281 +H 2.58047 -0.15572 -2.35454 +H 2.50438 -1.67877 -1.45548 +H 5.01335 0.11923 -1.61278 +H 2.43444 2.13471 -1.03654 +H 4.28711 1.60342 1.36078 +H 4.00530 3.20084 0.46181 + +15 +-1559.65 +C 1.00000 -0.02329 0.16673 +C 2.52000 0.00000 0.00000 +C 2.91633 -0.72678 -1.28853 +C 4.40971 -0.91111 -1.36875 +O 4.94921 -2.01459 -1.39290 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +H 0.69806 0.47709 1.09391 +H 0.62783 -1.05271 0.20609 +H 0.49728 0.48664 -0.66350 +H 2.96107 -0.53149 0.85335 +H 2.59748 -0.17693 -2.18169 +H 2.45378 -1.72028 -1.32438 +H 5.01255 0.01032 -1.43386 +H 3.75053 3.48984 0.00644 + +19 +-1847.16 +C 1.18524 0.17386 0.30151 +C 2.64973 0.28114 -0.12979 +C 2.82685 -0.28977 -1.54614 +C 4.28321 -0.33956 -1.99781 +O 4.36513 -0.93644 -3.28842 +C 3.09275 1.72183 -0.04796 +C 4.08343 2.15845 0.74113 +H 1.04200 0.56983 1.31378 +H 0.85835 -0.87206 0.30565 +H 0.52409 0.72942 -0.37395 +H 3.24406 -0.32802 0.56375 +H 2.24419 0.29014 -2.27475 +H 2.41234 -1.30601 -1.58652 +H 4.89517 -0.92829 -1.30662 +H 4.71462 0.66257 -2.07223 +H 4.02331 -1.84359 -3.21363 +H 2.56767 2.44072 -0.67550 +H 4.64081 1.48670 1.38649 +H 4.35834 3.20872 0.75561 + +17 +-1690.73 +C 1.15099 -0.09143 0.67603 +C 2.52000 0.00000 0.00000 +C 2.51647 -0.59552 -1.41692 +C 1.55220 0.06945 -2.39613 +O 1.66105 -0.56010 -3.66853 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +H 1.21854 0.21537 1.72567 +H 0.77256 -1.11811 0.65196 +H 0.41185 0.55942 0.19766 +H 3.21379 -0.60773 0.59621 +H 2.27357 -1.66535 -1.36104 +H 3.53103 -0.55468 -1.83746 +H 1.76527 1.13477 -2.52382 +H 0.51517 -0.03839 -2.06729 +H 2.56002 -0.39164 -3.99957 +H 3.75487 3.48795 0.00365 + +13 +-1427.95 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.08333 -0.00974 -0.00083 +O 5.66611 -1.08557 -0.09125 +C 5.88056 1.24210 0.10437 +C 5.35645 2.46975 0.20755 +H 0.60613 1.02093 0.01219 +H 0.60593 -0.52091 0.87801 +H 0.60592 -0.49981 -0.89019 +H 6.95537 1.09287 0.09181 +H 4.28672 2.65297 0.22296 +H 6.00634 3.33676 0.28040 + +11 +-1265. +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.07981 -0.00584 0.00000 +O 5.69312 -1.06447 -0.00000 +C 5.79532 1.24979 0.00000 +C 6.39361 2.29263 0.00000 +H 0.60597 1.02087 0.01168 +H 0.60593 -0.52053 0.87825 +H 0.60593 -0.50030 -0.88993 +H 6.93044 3.21288 0.00000 + +15 +-1551.17 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.07816 0.00000 0.00000 +O 5.56259 -0.73306 -1.11809 +C 5.60143 1.40085 -0.11565 +C 6.37581 2.00711 0.79813 +H 0.60603 1.02089 0.01173 +H 0.60593 -0.52059 0.87821 +H 0.60599 -0.50022 -0.88999 +H 5.46308 -0.48876 0.90121 +H 5.04914 -0.43572 -1.88682 +H 5.33099 1.95316 -1.01188 +H 6.68297 1.50377 1.70931 +H 6.72164 3.02430 0.64467 + +13 +-1391.47 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.07816 0.00000 0.00000 +O 5.55206 -0.66932 -1.16269 +C 5.56018 1.36117 0.00000 +C 5.95746 2.48307 0.00000 +H 0.60603 1.02089 0.01162 +H 0.60593 -0.52049 0.87826 +H 0.60598 -0.50032 -0.88994 +H 5.46277 -0.54394 0.86826 +H 5.18127 -0.18220 -1.91747 +H 6.31470 3.48808 0.00037 + +15 +-1548.19 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.07816 0.00000 0.00000 +O 5.56300 1.26251 0.46087 +C 6.91867 1.42939 0.51838 +C 7.89205 0.56663 0.20027 +H 0.60597 1.02084 0.01372 +H 0.60593 -0.52227 0.87722 +H 0.60592 -0.49853 -0.89092 +H 5.44366 -0.18437 -1.01737 +H 5.44430 -0.79640 0.65898 +H 7.13726 2.42770 0.88285 +H 7.70606 -0.43436 -0.16524 +H 8.93119 0.86384 0.30601 + +21 +-2052.19 +C 2.27606 -0.66862 1.48126 +C 2.80835 -0.28183 0.10246 +C 1.74479 -0.52529 -0.96966 +C 3.22560 1.17088 0.09747 +C 4.47327 1.67705 0.03107 +C 5.74141 0.87026 -0.02064 +C 4.69307 3.16813 0.01309 +H 3.04249 -0.52506 2.25145 +H 1.97920 -1.72298 1.50001 +H 1.40181 -0.06876 1.76020 +H 3.65361 -0.93525 -0.13042 +H 0.84086 0.06710 -0.78514 +H 1.45352 -1.58129 -0.99260 +H 2.12283 -0.26207 -1.96427 +H 2.39345 1.87466 0.15207 +H 5.58443 -0.20179 0.11286 +H 6.42263 1.19155 0.77482 +H 6.24221 1.01891 -0.98279 +H 3.75269 3.72847 0.03811 +H 5.22888 3.46032 -0.89589 +H 5.28585 3.47466 0.88105 + +21 +-2047.12 +C 0.96296 -0.02297 0.03594 +C 2.47847 -0.00815 0.01440 +C 3.17010 1.04575 0.91685 +C 4.25932 -0.01097 1.23287 +C 5.52565 0.10109 0.39532 +C 3.19992 -1.09869 0.86218 +C 3.64347 -2.34662 0.12358 +H 0.58010 -0.88661 -0.51520 +H 0.56382 0.88090 -0.43466 +H 0.57375 -0.07289 1.05753 +H 2.84530 0.03820 -1.02149 +H 2.58469 1.33904 1.79692 +H 3.50580 1.95348 0.40619 +H 4.53162 -0.03576 2.29536 +H 5.30794 0.15418 -0.67635 +H 6.17841 -0.76075 0.56794 +H 6.08486 1.00228 0.66842 +H 2.61529 -1.39061 1.74734 +H 4.19012 -2.10884 -0.79416 +H 2.77617 -2.95563 -0.15378 +H 4.29280 -2.95821 0.75813 + +17 +-1703.61 +C 2.37782 -1.74385 0.57527 +C 3.36338 -0.91264 -0.23185 +C 3.00581 0.54280 -0.19361 +C 3.80724 1.49027 0.30437 +O 3.42719 2.80766 0.35656 +C 4.31329 3.73287 0.84410 +C 3.93340 4.97459 1.15565 +H 2.66738 -2.79902 0.55484 +H 1.36507 -1.66350 0.16651 +H 2.34987 -1.42041 1.62118 +H 3.36275 -1.25291 -1.27368 +H 4.37506 -1.07661 0.15867 +H 2.03464 0.82967 -0.59182 +H 4.78272 1.27506 0.71834 +H 5.33304 3.39325 0.95096 +H 2.90203 5.28754 1.03852 +H 4.64715 5.69430 1.54186 + +17 +-1704.66 +C 2.31114 -0.82187 -1.06313 +C 2.11866 0.09299 0.13751 +C 2.35792 1.54008 -0.20711 +C 1.36898 2.44939 -0.20928 +O 3.69464 1.86012 -0.39671 +C 4.05501 2.77819 -1.35085 +C 5.27380 3.32193 -1.38502 +H 2.10154 -1.85921 -0.78274 +H 3.33865 -0.77620 -1.43829 +H 1.63556 -0.54977 -1.88087 +H 2.80474 -0.20543 0.93928 +H 1.10407 -0.04767 0.53005 +H 0.34165 2.16521 -0.00894 +H 1.56285 3.50133 -0.38707 +H 3.28903 3.00697 -2.07842 +H 6.01950 3.05994 -0.64242 +H 5.54200 4.04027 -2.15104 + +15 +-1558.94 +C 2.79433 -1.05695 -0.53046 +C 2.45564 0.07419 0.43397 +C 3.02739 1.43282 0.00000 +C 2.51701 2.55147 0.89534 +O 1.63697 2.43031 1.74359 +C 4.47139 1.43282 0.00000 +C 5.66155 1.43282 0.00000 +H 2.30374 -1.98174 -0.21073 +H 3.87143 -1.24802 -0.56332 +H 2.45290 -0.82461 -1.54381 +H 2.81598 -0.19010 1.43681 +H 1.36271 0.14325 0.50567 +H 2.66067 1.66712 -1.00729 +H 2.94577 3.54863 0.68877 +H 6.72788 1.42657 0.00176 + +21 +-1995.56 +C 0.93422 -0.11238 -0.45359 +C 2.45625 -0.02702 -0.43191 +C 3.02905 1.40865 -0.36886 +C 2.55451 2.25956 -1.55034 +O 2.55493 2.03938 0.82440 +C 4.57229 1.32642 -0.30795 +C 5.28357 2.66934 -0.18493 +H 0.61998 -1.15951 -0.39106 +H 0.52343 0.29541 -1.38177 +H 0.48933 0.42239 0.39034 +H 2.85081 -0.54816 -1.31277 +H 2.79773 -0.58482 0.45004 +H 2.87802 1.83643 -2.50643 +H 2.92666 3.28718 -1.47823 +H 1.46308 2.35563 -1.56120 +H 2.85686 1.51116 1.58269 +H 4.95395 0.80513 -1.19438 +H 4.86201 0.72782 0.56473 +H 5.16277 3.27099 -1.09091 +H 6.35756 2.50930 -0.04171 +H 4.91334 3.24423 0.66863 + +19 +-1851.37 +C 2.93289 -1.06801 0.68941 +C 2.67811 -0.09072 -0.45527 +C 3.07609 1.37287 -0.16081 +C 2.71346 2.25396 -1.36029 +O 2.30970 1.84727 0.94445 +C 4.55870 1.50611 0.12453 +C 5.13267 2.09965 1.18141 +H 2.63390 -2.07693 0.38866 +H 2.35253 -0.80309 1.57751 +H 3.99104 -1.10260 0.96201 +H 1.60473 -0.13129 -0.68454 +H 3.20836 -0.45090 -1.34707 +H 3.24555 1.94932 -2.26792 +H 2.94706 3.30622 -1.16059 +H 1.63666 2.21247 -1.56175 +H 2.62025 1.37604 1.73477 +H 5.21745 1.07997 -0.63218 +H 4.55161 2.57749 1.96355 +H 6.21342 2.14222 1.27180 + +17 +-1693.16 +C 0.98271 -0.14379 0.07233 +C 2.50140 -0.01705 -0.00101 +C 3.02739 1.43282 0.00000 +C 2.50323 2.23794 -1.19002 +O 2.57189 2.08677 1.18545 +C 4.47139 1.43282 0.00000 +C 5.66155 1.43282 0.00000 +H 0.70089 -1.19946 0.14436 +H 0.50365 0.26361 -0.82182 +H 0.58050 0.37018 0.94961 +H 2.85857 -0.54952 -0.89282 +H 2.91286 -0.55162 0.86709 +H 2.75824 1.76466 -2.14510 +H 2.92565 3.25107 -1.19430 +H 1.41644 2.36816 -1.14177 +H 3.03188 1.66865 1.93311 +H 6.72731 1.43920 -0.00153 + +19 +-1846.9 +C 1.42083 0.17952 -1.86793 +C 0.83184 0.45323 -0.49356 +C 1.75404 1.26491 0.43131 +C 1.99735 2.67503 -0.10416 +O 1.07722 1.34415 1.69586 +C 1.79696 1.52461 2.83976 +C 3.11403 1.68166 3.00382 +H 0.75568 -0.47858 -2.43647 +H 2.39529 -0.31227 -1.78748 +H 1.54301 1.10112 -2.44427 +H 0.60258 -0.50474 -0.00919 +H -0.13327 0.96425 -0.60142 +H 2.69866 0.71668 0.53031 +H 1.04974 3.20635 -0.24535 +H 2.53622 2.65896 -1.05545 +H 2.58448 3.27097 0.60148 +H 1.11617 1.53153 3.68575 +H 3.82028 1.68974 2.18321 +H 3.52115 1.81953 4.00097 + +19 +-1850.03 +C 1.51450 -0.02056 1.31903 +C 2.26359 0.29220 0.03068 +C 2.95080 1.64842 0.04469 +C 2.03372 2.84395 0.11533 +O 1.19384 2.85656 -1.02885 +C 4.29748 1.71415 -0.02101 +C 5.17317 2.92686 -0.04236 +H 1.12298 -1.04292 1.28598 +H 0.66230 0.65186 1.46267 +H 2.17073 0.06304 2.19202 +H 1.57063 0.24221 -0.81689 +H 2.99719 -0.50593 -0.13654 +H 2.56166 3.79865 0.14828 +H 1.40521 2.80194 1.00943 +H 1.77836 2.75674 -1.79937 +H 4.85740 0.77959 -0.06891 +H 4.62544 3.87016 -0.03916 +H 5.79754 2.91019 -0.94152 +H 5.83489 2.91825 0.82965 + +19 +-1848.59 +C 2.90851 -0.91864 -0.59048 +C 2.63320 -0.00466 0.59719 +C 3.32718 1.36639 0.48864 +C 2.86703 2.27588 1.64404 +O 3.31350 3.61682 1.45769 +C 4.83672 1.21569 0.50749 +C 5.64417 1.63447 -0.47622 +H 2.34156 -1.84943 -0.48591 +H 3.96811 -1.18226 -0.66053 +H 2.60675 -0.44279 -1.52896 +H 2.93898 -0.51420 1.51949 +H 1.54814 0.14469 0.66601 +H 3.02667 1.84187 -0.45459 +H 3.23384 1.92024 2.61363 +H 1.77354 2.30851 1.69201 +H 4.27949 3.58345 1.34084 +H 5.27684 0.73197 1.37794 +H 5.25515 2.11791 -1.36767 +H 6.71905 1.49489 -0.41220 + +17 +-1692.83 +C 2.82452 -0.84414 -1.15356 +C 2.47197 -0.00298 0.06714 +C 3.02739 1.43282 0.00000 +C 2.49056 2.25145 1.18812 +O 2.76702 3.64339 1.03027 +C 4.47139 1.43282 0.00000 +C 5.66155 1.43282 0.00000 +H 2.33917 -1.82352 -1.08661 +H 3.90346 -1.01486 -1.22813 +H 2.48650 -0.36124 -2.07568 +H 2.83683 -0.51179 0.96815 +H 1.37896 0.03693 0.14591 +H 2.67659 1.90756 -0.92564 +H 2.92030 1.92197 2.14115 +H 1.40190 2.15377 1.25998 +H 3.73501 3.73724 0.97205 +H 6.72763 1.42775 -0.00513 + +19 +-1910.46 +C 0.74137 -0.34925 0.04577 +C 2.25823 -0.20774 -0.07152 +C 2.84644 -1.36764 -0.87400 +C 2.61073 1.10819 -0.72327 +C 3.34220 2.06014 -0.12528 +C 3.66816 3.31183 -0.76640 +C 4.39869 4.26397 -0.17512 +H 0.31625 0.46689 0.64087 +H 0.47762 -1.29201 0.53695 +H 0.25755 -0.33594 -0.93760 +H 2.68116 -0.24774 0.94038 +H 2.44500 -1.39768 -1.89341 +H 2.61671 -2.32537 -0.39430 +H 3.93677 -1.28327 -0.94399 +H 2.23690 1.26433 -1.73319 +H 3.71578 1.90237 0.88418 +H 3.29838 3.47918 -1.77543 +H 4.79290 4.15048 0.82955 +H 4.61933 5.19055 -0.69546 + +19 +-1869. +C 1.32609 -0.58564 1.56675 +C 1.63979 -0.15261 0.14129 +C 3.05670 0.39614 -0.00988 +C 4.14261 -0.66940 0.02749 +O 3.88549 -1.87246 0.05760 +C 5.56994 -0.14810 -0.00688 +C 6.60285 -1.25992 0.03315 +H 0.28840 -0.92693 1.63562 +H 1.45468 0.24647 2.26605 +H 1.97175 -1.40744 1.88919 +H 0.92839 0.63148 -0.14435 +H 1.47753 -0.99528 -0.54078 +H 3.26229 1.13190 0.77525 +H 3.13923 0.89935 -0.98009 +H 5.71301 0.51396 0.85323 +H 5.69710 0.43581 -0.92443 +H 6.50067 -1.85926 0.94394 +H 7.61388 -0.84195 0.01002 +H 6.49094 -1.93170 -0.82459 + +17 +-1724.39 +C 1.07721 -0.30097 0.07623 +C 2.58366 -0.49307 0.14422 +C 3.32824 0.79361 -0.20943 +C 4.83576 0.62104 -0.14304 +O 5.37508 -0.44147 0.16385 +C 5.71525 1.78205 -0.46051 +C 5.28780 3.00099 -0.81328 +H 0.56421 -1.23202 0.33687 +H 0.76407 -0.01133 -0.93201 +H 0.74840 0.47512 0.77471 +H 2.87737 -1.29588 -0.54130 +H 2.86096 -0.82013 1.15369 +H 3.03944 1.58465 0.49199 +H 3.05914 1.10009 -1.22665 +H 6.77836 1.57070 -0.38519 +H 4.23932 3.26058 -0.90235 +H 6.00711 3.78677 -1.02642 + +15 +-1563.95 +C 1.70829 -0.71218 0.19692 +C 3.18294 -0.41072 -0.01430 +C 3.47259 1.08255 0.11215 +C 4.93687 1.39860 -0.09678 +O 5.81348 0.56836 -0.29890 +C 5.28937 2.80201 -0.03961 +C 5.58496 3.96595 0.00717 +H 1.52275 -1.78615 0.09681 +H 1.09133 -0.19054 -0.54172 +H 1.38408 -0.40309 1.19577 +H 3.48724 -0.76771 -1.00552 +H 3.77532 -0.97063 0.71925 +H 3.18502 1.43524 1.10944 +H 2.89122 1.63761 -0.63325 +H 5.85888 4.99461 0.04669 + +21 +-1994.55 +C 0.97805 -0.03212 0.00201 +C 2.49861 -0.01180 0.02509 +C 3.03956 1.41946 -0.04282 +C 4.57266 1.46113 -0.01597 +O 5.08952 0.77204 -1.15201 +C 5.08574 2.90575 -0.01280 +C 6.60587 2.98160 0.04326 +H 0.61207 -1.06195 0.05887 +H 0.59449 0.41400 -0.92111 +H 0.56475 0.52294 0.85002 +H 2.87401 -0.60034 -0.81967 +H 2.85104 -0.49770 0.94212 +H 2.64088 1.99913 0.79858 +H 2.67567 1.88728 -0.96654 +H 4.93861 0.94147 0.87683 +H 4.76908 1.22844 -1.94866 +H 4.66949 3.44561 0.84582 +H 4.75135 3.42262 -0.92084 +H 6.99081 2.47430 0.93333 +H 6.92941 4.02653 0.08124 +H 7.06027 2.52201 -0.83972 + +19 +-1848.22 +C 1.18124 -0.80059 0.68818 +C 2.65854 -0.82582 0.32716 +C 3.19695 0.58634 0.07101 +C 4.70057 0.58227 -0.24055 +O 4.93984 -0.18691 -1.41523 +C 5.33859 1.92462 -0.47178 +C 4.74856 3.12798 -0.48228 +H 0.81599 -1.81781 0.85901 +H 0.58831 -0.35701 -0.11747 +H 1.01100 -0.22086 1.60048 +H 2.79621 -1.45011 -0.56338 +H 3.21983 -1.29562 1.14358 +H 3.00160 1.21089 0.95160 +H 2.64163 1.01641 -0.77243 +H 5.23356 0.09272 0.58272 +H 4.54197 0.30124 -2.15628 +H 6.41418 1.88561 -0.64614 +H 3.68508 3.26089 -0.31618 +H 5.33488 4.02515 -0.66147 + +17 +-1691.42 +C 1.17971 -0.37534 0.14177 +C 2.68046 -0.19555 -0.02748 +C 3.09528 1.26199 0.18533 +C 4.59926 1.48948 0.00493 +O 4.84365 2.89448 0.00057 +C 5.38974 0.87557 1.08251 +C 6.03857 0.38069 1.96417 +H 0.90176 -1.42027 -0.02781 +H 0.62644 0.24355 -0.57172 +H 0.86430 -0.09994 1.15324 +H 2.96915 -0.51876 -1.03444 +H 3.19694 -0.84896 0.68422 +H 2.78262 1.59753 1.18336 +H 2.55247 1.90066 -0.52413 +H 4.92212 1.10383 -0.96810 +H 4.71276 3.20525 0.91246 +H 6.61720 -0.05625 2.74496 + +19 +-1846.22 +C 0.86429 -2.32905 -1.42752 +C 2.04872 -1.89037 -0.58143 +C 1.87022 -0.46592 -0.06284 +C 3.03752 -0.03888 0.82258 +O 2.81812 1.31646 1.21889 +C 3.74063 1.88187 2.05159 +C 4.83785 1.33864 2.59061 +H 1.02493 -3.34277 -1.80691 +H 0.72538 -1.66297 -2.28454 +H -0.05802 -2.32916 -0.83846 +H 2.96361 -1.95342 -1.18272 +H 2.16582 -2.58322 0.26024 +H 0.93605 -0.38247 0.50660 +H 1.77313 0.23348 -0.90263 +H 3.97693 -0.11263 0.26178 +H 3.08147 -0.68672 1.70625 +H 3.45883 2.91162 2.24633 +H 5.13856 0.31359 2.41547 +H 5.47071 1.93293 3.24196 + +13 +-1390.01 +C 0.93277 0.01653 0.02674 +C 2.27335 0.07694 0.01160 +C 3.17856 -1.11613 -0.01327 +C 3.90973 -1.17436 -1.33233 +O 3.46605 -1.74872 -2.32385 +C 2.91678 1.41542 0.03820 +O 4.13558 1.54250 0.03952 +H 0.30565 0.90283 0.04841 +H 0.41770 -0.94059 0.00768 +H 2.61505 -2.04970 0.10304 +H 3.91260 -1.08263 0.79867 +H 4.86093 -0.61559 -1.38048 +H 2.23837 2.28442 0.05480 + +13 +-1392.94 +C 3.19502 -2.33208 1.32063 +C 3.59653 -1.06760 1.14843 +C 3.04422 -0.20014 0.13684 +C 3.44147 1.06578 -0.03128 +O 2.88573 1.87488 -1.02520 +C 3.24193 3.19343 -0.98340 +O 3.98019 3.75161 -0.18622 +H 3.63820 -2.94940 2.09602 +H 2.42392 -2.78436 0.70503 +H 4.37345 -0.66613 1.79649 +H 2.26962 -0.60267 -0.51155 +H 4.20830 1.54169 0.56777 +H 2.73879 3.70828 -1.81722 + +13 +-1388.73 +C 0.66409 -1.15830 -1.43107 +C 0.75933 -0.01332 -0.74290 +C 1.97530 0.74841 -0.53256 +C 1.95181 1.93371 0.09567 +O 3.13391 0.17200 -1.10188 +C 4.36899 0.35567 -0.55471 +O 4.67489 0.94029 0.47312 +H -0.29366 -1.65875 -1.53454 +H 1.51913 -1.62364 -1.90989 +H -0.14910 0.38931 -0.29748 +H 1.03334 2.34858 0.49699 +H 2.84441 2.53535 0.22627 +H 5.10127 -0.15141 -1.20208 + +17 +-1752.4 +C 0.81832 -0.18365 -0.10198 +C 2.33969 -0.07629 -0.00363 +C 3.00745 -0.83817 -1.14794 +C 2.76266 1.37135 -0.02423 +C 3.42070 1.96961 0.97908 +C 3.79491 3.33802 0.90606 +C 4.11272 4.49329 0.84835 +H 0.33357 0.34276 0.72781 +H 0.50118 -1.23137 -0.06244 +H 0.44333 0.24579 -1.03800 +H 2.65139 -0.54196 0.94012 +H 2.71767 -0.43422 -2.12468 +H 2.72489 -1.89623 -1.12490 +H 4.09912 -0.78306 -1.07137 +H 2.50840 1.94425 -0.91520 +H 3.68607 1.42129 1.87796 +H 4.39435 5.51938 0.79576 + +13 +-1380.83 +C 2.49535 -0.99792 0.72506 +C 3.29868 -0.00187 1.12601 +C 3.34830 1.35710 0.47706 +C 2.87390 2.37521 1.48273 +O 3.59710 3.21606 2.01045 +C 4.75344 1.61682 -0.01245 +O 5.15570 1.26482 -1.12167 +H 2.51203 -1.96129 1.22713 +H 1.81712 -0.88958 -0.11632 +H 3.96771 -0.17997 1.96800 +H 2.67796 1.42025 -0.38794 +H 1.79975 2.32600 1.73486 +H 5.45420 2.06211 0.71510 + +13 +-1385.72 +C 1.10128 0.01667 -0.66686 +C 2.04631 -0.43890 0.16584 +C 3.41296 0.16901 0.31172 +C 4.51105 -0.83707 0.02404 +O 4.36741 -2.03358 -0.20008 +C 5.92043 -0.30092 0.05350 +O 6.14926 0.86834 0.31865 +H 0.13393 -0.47421 -0.72687 +H 1.26273 0.87969 -1.30551 +H 1.82847 -1.31102 0.78107 +H 3.53462 0.52551 1.34019 +H 3.53289 1.01649 -0.37233 +H 6.69604 -1.04793 -0.17572 + +15 +-1530.37 +C 1.16598 -0.52409 2.27738 +C 1.30920 0.09561 1.09903 +C 2.27976 1.21792 0.84372 +C 3.31236 0.85435 -0.22615 +O 2.69858 0.68212 -1.51643 +C 2.47983 1.82167 -2.21660 +O 2.73996 2.95950 -1.86086 +H 0.44169 -1.32407 2.39836 +H 1.75949 -0.25124 3.14435 +H 0.68418 -0.21166 0.26192 +H 2.80647 1.48163 1.76811 +H 1.70335 2.09699 0.53434 +H 3.80819 -0.09105 0.02299 +H 4.09886 1.61726 -0.28002 +H 2.01587 1.56390 -3.18140 + +13 +-1392.18 +C 0.91352 -0.09204 -0.10312 +C 2.40312 0.02287 -0.05330 +C 3.12437 1.15421 0.05973 +C 2.48274 2.48393 0.17179 +O 3.13247 3.51851 0.27045 +C 4.60973 1.05842 0.08202 +O 5.22165 -0.00109 -0.00498 +H 0.62965 -1.12521 -0.32816 +H 0.49145 0.54021 -0.88964 +H 0.47070 0.17214 0.86145 +H 2.93458 -0.92811 -0.12158 +H 1.38169 2.50124 0.16640 +H 5.14130 2.01953 0.18389 + +15 +-1533.85 +C 0.63911 -0.13882 0.27379 +C 2.02188 0.09898 -0.24006 +C 2.61804 1.28544 -0.44000 +C 2.03877 2.62517 -0.08599 +O 3.95087 1.28658 -0.91799 +C 4.17713 2.00170 -2.06066 +O 3.37567 2.62669 -2.73694 +H 0.09836 -0.79184 -0.41883 +H 0.05557 0.77877 0.38215 +H 0.68423 -0.63709 1.24695 +H 2.57873 -0.80234 -0.49068 +H 1.35060 2.56188 0.76209 +H 1.50024 3.05221 -0.93691 +H 2.83238 3.32043 0.20787 +H 5.24928 1.92235 -2.30144 + +17 +-1651.84 +C 0.90964 -0.40425 0.07964 +C 2.36923 -0.09338 -0.02453 +C 2.95511 1.12289 -0.03387 +C 2.22818 2.43234 0.11308 +O 2.13799 3.06633 -1.15477 +C 4.44543 1.25433 -0.18510 +O 4.71230 1.92872 -1.40933 +H 0.72814 -1.03635 0.95434 +H 0.58992 -0.95645 -0.81040 +H 0.27441 0.47904 0.16397 +H 2.99812 -0.97670 -0.12923 +H 2.76490 3.09958 0.79799 +H 1.21786 2.32645 0.51474 +H 3.04979 3.08011 -1.51068 +H 4.96193 0.28882 -0.20149 +H 4.86813 1.84159 0.63769 +H 4.45998 1.30684 -2.11679 + +15 +-1527.34 +C 0.95571 -0.26469 -0.07877 +C 2.42755 -0.02904 -0.20974 +C 3.09443 1.10962 0.05908 +C 2.53968 2.40915 0.56023 +O 2.79797 3.44663 -0.37890 +C 4.56913 1.08844 -0.14756 +O 5.26361 2.08429 0.02682 +H 0.77934 -1.12199 0.57906 +H 0.53107 -0.49715 -1.06065 +H 0.40877 0.58590 0.33217 +H 2.97349 -0.89932 -0.57264 +H 2.99362 2.68226 1.51936 +H 1.45966 2.37718 0.71513 +H 3.77258 3.53351 -0.41582 +H 5.00452 0.13076 -0.47903 + +15 +-1531.79 +C 0.65150 0.33242 0.05730 +C 2.12560 0.09692 0.09772 +C 3.04259 1.03931 -0.16811 +C 4.49864 0.72653 -0.10597 +O 4.91828 -0.38526 0.21530 +C 5.45702 1.85806 -0.46061 +O 6.81527 1.44926 -0.37362 +H 0.19091 -0.31694 -0.69298 +H 0.40572 1.36968 -0.18993 +H 0.21087 0.10034 1.03137 +H 2.44439 -0.91096 0.36273 +H 2.76423 2.05127 -0.43731 +H 5.30632 2.68999 0.23289 +H 5.26510 2.18637 -1.48588 +H 6.79981 0.51593 -0.07535 + +13 +-1393.27 +C 0.59991 0.62240 0.02250 +C 1.93720 0.02882 -0.27648 +C 3.09302 0.51563 0.20044 +C 4.38520 -0.13191 -0.14296 +O 4.49200 -1.12458 -0.84925 +C 5.64511 0.48474 0.42369 +O 5.61957 1.47739 1.13248 +H -0.04194 -0.12567 0.49803 +H 0.12027 0.94763 -0.90584 +H 0.67064 1.48588 0.69176 +H 1.94052 -0.84876 -0.92175 +H 3.12852 1.38802 0.84397 +H 6.56920 -0.04219 0.13690 + +17 +-1655.09 +C 1.15619 0.43020 -1.59304 +C 2.61900 0.49749 -1.29926 +C 3.15137 1.16253 -0.25880 +C 4.61754 1.25610 0.09059 +O 5.39728 0.49113 -0.82694 +C 5.11825 2.71144 0.07804 +O 5.11841 3.22569 -1.25999 +H 0.82106 -0.61125 -1.58053 +H 0.95742 0.84413 -2.58606 +H 0.56083 0.98978 -0.86441 +H 3.26766 -0.04931 -1.98104 +H 2.48324 1.68215 0.42564 +H 4.76242 0.82917 1.08870 +H 5.62817 1.10575 -1.55025 +H 6.15553 2.75042 0.42582 +H 4.51117 3.36550 0.71206 +H 4.19396 3.20916 -1.56957 + +19 +-1906.7 +C 1.05623 -0.50688 0.13422 +C 2.46602 -0.00924 -0.20184 +C 3.09833 -0.92633 -1.26087 +C 2.43850 1.47237 -0.58101 +C 2.32821 1.89183 -1.85611 +C 2.55645 2.49111 0.46179 +C 2.60272 2.29754 1.78600 +H 0.60286 0.08302 0.93738 +H 1.08398 -1.55022 0.46620 +H 0.39547 -0.45031 -0.73789 +H 3.09698 -0.13552 0.68704 +H 2.47933 -1.00558 -2.16069 +H 3.22007 -1.93898 -0.86074 +H 4.09026 -0.56500 -1.55203 +H 2.22948 1.20004 -2.68501 +H 2.31555 2.94491 -2.11896 +H 2.60642 3.52433 0.11726 +H 2.54831 1.31955 2.24859 +H 2.69111 3.14720 2.45588 + +15 +-1522.61 +C 0.55343 0.27795 -0.05943 +C 1.98865 0.07547 0.30475 +C 2.99622 0.81798 -0.18658 +C 4.44080 0.61793 0.15007 +O 5.14173 0.43000 -1.06892 +C 4.94491 1.84441 0.90657 +O 5.89479 2.52310 0.51666 +H 0.16816 -0.61257 -0.56553 +H 0.41064 1.13756 -0.72088 +H -0.03959 0.44317 0.84548 +H 2.19752 -0.74012 0.99362 +H 2.77880 1.61358 -0.89688 +H 4.60514 -0.25886 0.78374 +H 5.91873 1.02254 -1.03026 +H 4.44032 2.06087 1.86340 + +15 +-1533.23 +C -0.23403 -0.43287 0.10668 +C 1.12287 0.06007 0.49324 +C 1.92701 0.74595 -0.33417 +C 3.28986 1.25843 0.01934 +O 4.20590 0.69718 -0.92590 +C 5.37850 1.36480 -1.03254 +O 5.70981 2.36527 -0.41914 +H -0.27794 -1.52156 0.20621 +H -0.48900 -0.17470 -0.92621 +H -0.99127 0.00511 0.76390 +H 1.44906 -0.16651 1.50586 +H 1.59232 0.96941 -1.34455 +H 3.58852 0.95157 1.02802 +H 3.27820 2.35288 -0.04028 +H 6.01070 0.85854 -1.77875 + +15 +-1529.72 +C 0.94100 0.19546 0.04742 +C 2.37221 -0.24960 0.12608 +C 2.71388 -1.53292 0.32276 +C 3.39496 0.83975 -0.02490 +O 3.03548 2.01467 -0.14210 +C 4.88226 0.49206 -0.02594 +O 5.68980 1.64475 -0.23592 +H 0.72248 0.92996 0.82943 +H 0.24522 -0.64043 0.17664 +H 0.73472 0.64928 -0.92765 +H 1.94968 -2.29903 0.43080 +H 3.73941 -1.87999 0.38827 +H 5.09457 -0.21428 -0.83251 +H 5.15686 0.06291 0.94115 +H 5.08103 2.41160 -0.19790 + +13 +-1387.21 +C 0.85774 -0.04623 -0.08679 +C 2.31222 -0.30581 0.14528 +C 2.79586 -1.55348 0.28079 +C 3.29283 0.82257 0.24589 +O 4.48765 0.64492 0.47191 +C 2.85835 2.26456 0.08008 +O 1.72162 2.60646 -0.19757 +H 0.44196 0.57985 0.70888 +H 0.27715 -0.97582 -0.09654 +H 0.69897 0.43922 -1.05475 +H 2.14804 -2.42291 0.22315 +H 3.85209 -1.74755 0.45292 +H 3.67761 2.98596 0.23114 + +17 +-1652.52 +C 1.99312 -0.90306 1.28260 +C 3.41998 -0.67635 0.85022 +C 4.36819 -1.58311 1.14678 +C 3.65311 0.59851 0.06498 +O 3.30838 1.71440 0.90157 +C 5.07640 0.86030 -0.46268 +O 5.11587 2.11199 -1.15402 +H 1.66459 -0.10821 1.95997 +H 1.86719 -1.85578 1.80878 +H 1.32944 -0.91630 0.41168 +H 4.13042 -2.48493 1.70482 +H 5.40496 -1.47313 0.84544 +H 2.96289 0.62914 -0.78724 +H 3.70253 1.53953 1.77512 +H 5.40150 0.07793 -1.15421 +H 5.79415 0.93239 0.36115 +H 4.54006 2.71192 -0.63880 + +15 +-1522.31 +C 0.95533 -0.00649 0.10153 +C 2.44465 -0.23085 0.09572 +C 2.96202 -1.45446 0.30651 +C 3.31925 0.96892 -0.17664 +O 2.93154 1.54903 -1.41317 +C 3.21211 1.96176 0.97930 +O 2.77133 3.10179 0.83765 +H 0.67561 0.69733 0.89167 +H 0.40279 -0.93533 0.27869 +H 0.61997 0.39587 -0.85927 +H 2.32541 -2.31669 0.48586 +H 4.03254 -1.63709 0.28272 +H 4.37524 0.68950 -0.26127 +H 2.64303 2.46016 -1.20522 +H 3.58382 1.60579 1.95497 + +15 +-1532.34 +C 0.85402 -0.29199 -0.04064 +C 2.35558 -0.30945 0.00834 +C 3.04939 -1.45957 -0.01784 +C 3.03700 1.03229 0.10635 +O 2.71607 1.80361 -1.05803 +C 3.72010 1.98668 -1.94621 +O 4.87127 1.59197 -1.85668 +H 0.45095 0.21619 0.84131 +H 0.43220 -1.30252 -0.06298 +H 0.50439 0.23267 -0.93555 +H 2.55354 -2.42346 -0.08381 +H 4.13553 -1.46830 0.01566 +H 4.11834 0.93355 0.26059 +H 2.64980 1.57458 0.97578 +H 3.33705 2.57352 -2.79535 + +15 +-1536.8 +C 0.76575 0.07429 0.32673 +C 2.06310 -0.68163 0.27495 +C 1.94382 -2.17489 0.38685 +C 3.23379 -0.03935 0.13760 +O 4.45966 -0.70579 0.08958 +C 5.56710 0.08442 -0.03753 +O 5.62274 1.30214 -0.11804 +H 0.91300 1.15471 0.22428 +H 0.26035 -0.10464 1.28136 +H 0.10450 -0.24954 -0.48365 +H 1.31020 -2.56457 -0.41629 +H 1.49226 -2.44637 1.34703 +H 2.91023 -2.68282 0.31960 +H 3.30743 1.03929 0.05725 +H 6.45183 -0.57159 -0.05797 + +15 +-1528.92 +C 0.98766 -0.05321 -0.03168 +C 2.51570 -0.01355 0.01989 +C 3.02542 -0.67103 1.30447 +C 3.04256 -0.79581 -1.16464 +O 3.36085 -0.28250 -2.23282 +C 2.95434 1.43940 -0.04733 +O 3.31104 2.09161 0.93164 +H 0.60996 0.40501 -0.95359 +H 0.54709 0.49459 0.80942 +H 0.61321 -1.08272 -0.00135 +H 2.64189 -0.16223 2.19652 +H 4.12073 -0.64271 1.35351 +H 2.72259 -1.72275 1.36433 +H 3.05841 -1.89298 -1.05081 +H 2.86498 1.92620 -1.03391 + +17 +-1678.57 +C 1.36119 -0.03454 0.22155 +C 2.77662 -0.60068 0.06292 +C 3.11852 -1.60274 1.17107 +C 2.87026 -1.31644 -1.29294 +O 3.76363 0.46051 -0.00936 +C 3.94538 1.30340 1.03400 +O 3.35961 1.30259 2.10313 +H 1.16849 0.74566 -0.52360 +H 1.21260 0.42563 1.20332 +H 0.60358 -0.81790 0.10949 +H 3.01111 -1.16299 2.16746 +H 4.15894 -1.93664 1.08608 +H 2.46625 -2.48192 1.12866 +H 2.66651 -0.62100 -2.11553 +H 2.16431 -2.15078 -1.36251 +H 3.88195 -1.70427 -1.45987 +H 4.73427 2.02447 0.76878 + +17 +-1749.77 +C 1.05671 -0.19037 0.12462 +C 2.56887 -0.04342 -0.06858 +C 3.02558 -0.87149 -1.27565 +C 2.95827 1.42911 -0.12159 +C 3.13729 2.12657 -1.25593 +C 3.17514 2.11168 1.11774 +C 3.35674 2.68003 2.15922 +H 0.71892 0.32738 1.02910 +H 0.77992 -1.24548 0.22562 +H 0.50331 0.22245 -0.72645 +H 3.06304 -0.48636 0.80769 +H 2.49324 -0.59042 -2.19069 +H 2.83460 -1.93629 -1.10090 +H 4.10045 -0.75327 -1.45079 +H 2.99383 1.68596 -2.23575 +H 3.42566 3.17425 -1.23606 +H 3.51878 3.18526 3.08287 + +19 +-1795.05 +C 0.96994 -0.03627 0.04588 +C 2.50638 0.00010 0.00454 +C 3.05577 -0.64463 1.29000 +C 2.99250 -0.79358 -1.22809 +O 4.41187 -0.86339 -1.30018 +C 2.96267 1.47182 -0.08698 +O 4.38119 1.58061 -0.17720 +H 0.53823 0.41120 -0.85715 +H 0.58304 0.51699 0.90959 +H 0.59885 -1.06541 0.11682 +H 2.71837 -0.09822 2.17850 +H 4.15057 -0.66132 1.30885 +H 2.71030 -1.68056 1.38749 +H 2.63033 -0.33698 -2.15664 +H 2.61654 -1.82232 -1.20054 +H 4.73814 0.05570 -1.19530 +H 2.62537 2.05395 0.77836 +H 2.54559 1.94582 -0.98281 +H 4.73517 1.48289 0.72578 + +17 +-1664.61 +C 1.03884 0.23970 -0.08431 +C 2.56746 0.13762 -0.01521 +C 2.98362 -0.70917 1.19301 +C 3.10265 -0.45084 -1.33033 +O 4.51005 -0.66180 -1.28303 +C 3.12405 1.53861 0.18901 +O 4.09326 1.98469 -0.42104 +H 0.72341 0.88049 -0.91571 +H 0.62502 0.67373 0.83311 +H 0.58196 -0.74576 -0.22429 +H 2.56964 -0.30246 2.12295 +H 4.07196 -0.73164 1.31321 +H 2.63082 -1.74268 1.09163 +H 2.88668 0.20398 -2.18275 +H 2.63768 -1.42141 -1.53401 +H 4.91485 0.22595 -1.18654 +H 2.63918 2.13911 0.97831 + +17 +-1670.72 +C 0.94899 -0.14892 0.07360 +C 2.45628 -0.09024 -0.15326 +C 2.90627 -1.15516 -1.14563 +C 2.87298 1.28369 -0.66020 +O 2.16123 1.96485 -1.40264 +C 4.26007 1.77433 -0.25802 +O 4.51283 3.08801 -0.73359 +H 0.63034 0.63698 0.76693 +H 0.65777 -1.11474 0.49916 +H 0.39499 -0.00973 -0.86111 +H 2.95020 -0.25781 0.81135 +H 2.44592 -1.00250 -2.12821 +H 2.63629 -2.15608 -0.79386 +H 3.99202 -1.12816 -1.28558 +H 5.01424 1.10413 -0.67776 +H 4.33664 1.78509 0.83225 +H 3.81006 3.28097 -1.38841 + +15 +-1532.01 +C 1.09920 -0.55155 0.46716 +C 2.30972 0.01141 -0.27309 +C 3.04835 -1.09171 -1.02169 +C 1.87936 1.09057 -1.24942 +O 0.77284 1.17361 -1.76842 +C 2.91317 2.12245 -1.64022 +O 4.03071 2.12958 -1.15102 +H 0.55746 0.24624 0.98797 +H 1.40870 -1.29222 1.21248 +H 0.39511 -1.03509 -0.21950 +H 2.97286 0.46233 0.47301 +H 2.40940 -1.55095 -1.78456 +H 3.37706 -1.87841 -0.33400 +H 3.93481 -0.69919 -1.53169 +H 2.56349 2.84993 -2.39018 + +19 +-1796.31 +C 0.91969 -0.29035 0.34787 +C 2.41995 -0.21398 0.03689 +C 2.82269 -1.41011 -0.82719 +C 2.77288 1.13341 -0.62133 +O 2.39949 2.19853 0.26385 +C 4.26375 1.29669 -0.94814 +O 4.47823 2.61125 -1.47436 +H 0.61541 0.50257 1.03878 +H 0.66804 -1.24736 0.81754 +H 0.32169 -0.19428 -0.56492 +H 2.94864 -0.28531 0.99678 +H 2.38020 -1.34348 -1.82655 +H 2.48995 -2.34923 -0.37213 +H 3.90933 -1.47434 -0.93638 +H 2.18714 1.27577 -1.53720 +H 2.93440 2.97188 -0.00632 +H 4.61647 0.56987 -1.68482 +H 4.87162 1.21282 -0.04173 +H 4.07309 2.63715 -2.35950 + +17 +-1664.61 +C 0.99635 -0.24190 0.27804 +C 2.43657 -0.07099 -0.20590 +C 2.77273 -1.12586 -1.26508 +C 2.72369 1.36167 -0.68539 +O 4.11906 1.49877 -0.94970 +C 1.91352 1.75306 -1.91648 +O 2.43241 1.97065 -3.00966 +H 0.74983 0.50502 1.03976 +H 0.85670 -1.23192 0.72560 +H 0.27737 -0.14573 -0.54178 +H 3.09890 -0.26633 0.64864 +H 2.13827 -1.02435 -2.15161 +H 2.62441 -2.13411 -0.86330 +H 3.81750 -1.04895 -1.58305 +H 2.47754 2.07994 0.10413 +H 4.21405 1.54268 -1.92373 +H 0.82422 1.84350 -1.77165 + +17 +-1676.76 +C 0.36808 -0.89210 1.15058 +C 1.69728 -1.23401 0.47961 +C 1.66540 -2.66163 -0.07004 +C 2.01469 -0.21552 -0.62376 +O 3.27416 -0.50287 -1.25389 +C 4.36991 -0.01353 -0.62446 +O 4.39380 0.63038 0.41162 +H 0.39752 0.11494 1.57982 +H 0.14949 -1.59459 1.96181 +H -0.46038 -0.93226 0.43540 +H 2.48809 -1.19520 1.23889 +H 0.90972 -2.76746 -0.85595 +H 1.42974 -3.37780 0.72449 +H 2.63544 -2.94440 -0.49145 +H 2.00614 0.81090 -0.23622 +H 1.25215 -0.25842 -1.41009 +H 5.26552 -0.29295 -1.20053 + +15 +-1529.58 +C 0.96024 -0.06596 0.40211 +C 2.26469 0.47781 -0.17249 +C 2.52574 0.01258 -1.60549 +C 1.45090 0.44699 -2.57067 +O 0.52893 -0.28855 -2.91222 +C 2.28527 1.98731 -0.04349 +O 2.56966 2.74765 -0.96308 +H 0.85630 0.21314 1.45658 +H 0.93113 -1.15857 0.33969 +H 0.08678 0.33463 -0.12310 +H 3.08884 0.11371 0.45402 +H 2.59054 -1.08134 -1.63968 +H 3.47957 0.40202 -1.97943 +H 1.50630 1.48954 -2.92734 +H 2.07643 2.38274 0.96637 + +17 +-1662.36 +C 1.44237 0.08033 1.04836 +C 2.65032 0.64818 0.30764 +C 2.24768 1.15560 -1.08580 +C 3.44131 1.43996 -1.99725 +O 4.36845 2.34249 -1.41870 +C 3.23937 1.74511 1.17369 +O 3.08923 2.94472 0.95597 +H 1.72552 -0.27729 2.04492 +H 1.00429 -0.75992 0.49963 +H 0.66580 0.84262 1.18270 +H 3.41122 -0.13432 0.20566 +H 1.64900 2.07075 -0.98694 +H 1.61286 0.41239 -1.58283 +H 3.09657 1.86336 -2.94618 +H 3.97721 0.51248 -2.22182 +H 3.86585 3.04272 -0.95265 +H 3.80407 1.40061 2.05740 + +13 +-1369.67 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.08329 0.00143 -0.01872 +O 5.67863 -0.93730 -0.53528 +C 5.77352 1.25621 0.50649 +O 5.15826 1.90616 1.60674 +H 0.60606 1.02089 0.01287 +H 0.60596 -0.52148 0.87770 +H 0.60590 -0.49927 -0.89049 +H 5.86193 1.97296 -0.31719 +H 6.78408 0.97381 0.82073 +H 4.30504 2.26144 1.30220 + +21 +-2046.1 +C 3.32178 -1.37227 0.60940 +C 2.58519 -0.09203 1.01967 +C 2.35322 -0.09649 2.53439 +C 3.30683 1.17724 0.48544 +C 2.48202 2.44670 0.72235 +C 4.69535 1.37235 1.05287 +C 5.81404 1.36815 0.31705 +H 3.47663 -1.40302 -0.47450 +H 2.73774 -2.25752 0.88502 +H 4.29882 -1.45461 1.09749 +H 1.59624 -0.12854 0.54306 +H 3.29555 -0.10063 3.09195 +H 1.79223 -0.98982 2.83176 +H 1.76837 0.77148 2.85399 +H 3.38741 1.06045 -0.60509 +H 2.41266 2.70271 1.78509 +H 1.46512 2.32847 0.33280 +H 2.93434 3.30299 0.20879 +H 4.77932 1.53781 2.12599 +H 5.79116 1.21537 -0.75741 +H 6.78413 1.51997 0.78086 + +11 +-1233.27 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.08023 -0.00332 -0.00089 +O 5.69241 -1.03772 -0.23657 +C 5.88489 1.24168 0.28255 +O 5.35598 2.31533 0.52740 +H 0.60600 1.02088 0.01194 +H 0.60593 -0.52074 0.87812 +H 0.60592 -0.50007 -0.89005 +H 6.97490 1.08999 0.24762 + +15 +-1500.81 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.07816 0.00000 0.00000 +O 5.56925 -0.61781 -1.19844 +C 5.65775 1.42067 0.06640 +O 7.08642 1.37545 0.04511 +H 0.60601 1.02088 0.01187 +H 0.60592 -0.52071 0.87813 +H 0.60598 -0.50011 -0.89006 +H 5.47379 -0.59077 0.83267 +H 4.97594 -0.34308 -1.91970 +H 5.34270 1.94002 0.97688 +H 5.34131 2.01436 -0.79817 +H 7.32029 0.68306 -0.60421 + +13 +-1364.02 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.07816 0.00000 0.00000 +O 5.55952 -0.70100 -1.14334 +C 5.61891 1.42091 -0.01423 +O 6.08909 1.99661 0.96649 +H 0.60600 1.02088 0.01179 +H 0.60593 -0.52064 0.87818 +H 0.60598 -0.50018 -0.89002 +H 5.47541 -0.50441 0.88633 +H 4.96709 -0.49452 -1.88639 +H 5.51171 1.95681 -0.97299 + +13 +-1378.22 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.07816 0.00000 0.00000 +O 5.52418 1.32972 0.29506 +C 6.67837 1.41314 0.99263 +O 7.38386 0.48831 1.35897 +H 0.60597 1.02087 0.01168 +H 0.60593 -0.52052 0.87826 +H 0.60592 -0.50031 -0.88992 +H 5.46727 -0.27571 -0.98558 +H 5.44500 -0.72625 0.73413 +H 6.90205 2.47513 1.18459 + +15 +-1533.34 +C 4.16716 -1.13581 -1.44286 +C 4.05780 -0.47511 -0.07749 +C 3.14515 0.71443 -0.11532 +C 3.53490 1.96063 0.17426 +O 2.63690 3.02805 0.12984 +C 3.15578 4.25610 0.42828 +O 4.30651 4.53877 0.72782 +H 4.82253 -2.01086 -1.38752 +H 4.58511 -0.44587 -2.18362 +H 3.18786 -1.46980 -1.80198 +H 5.05913 -0.19097 0.26708 +H 3.66366 -1.19783 0.64612 +H 2.10732 0.53327 -0.38531 +H 4.54770 2.22128 0.45714 +H 2.34299 4.99562 0.35585 + +15 +-1531.53 +C 1.90103 -0.88773 -1.02565 +C 1.74841 0.08848 0.13318 +C 2.67582 1.27033 0.00526 +C 2.25089 2.53397 -0.12517 +O 4.05637 0.99891 -0.05999 +C 4.61545 0.54787 1.10187 +O 4.07924 0.36897 2.18495 +H 1.19300 -1.71545 -0.91662 +H 2.90980 -1.31185 -1.05969 +H 1.70323 -0.39704 -1.98414 +H 1.92831 -0.43649 1.07750 +H 0.70479 0.42680 0.16754 +H 1.19478 2.78200 -0.11067 +H 2.95511 3.35026 -0.24635 +H 5.68535 0.36259 0.91409 + +15 +-1527.67 +C 4.44359 0.28945 2.12986 +C 3.21741 0.40110 1.22942 +C 3.13384 1.71260 0.43967 +C 2.92161 2.92418 1.31891 +O 2.45577 2.87201 2.45474 +C 4.31915 1.85928 -0.47930 +O 4.95433 2.90089 -0.61818 +H 4.42239 -0.66207 2.67136 +H 4.47563 1.09390 2.87078 +H 5.37050 0.31967 1.54888 +H 2.31816 0.28385 1.84639 +H 3.22886 -0.44332 0.52933 +H 2.25619 1.66334 -0.21819 +H 3.09834 3.90360 0.84075 +H 4.55742 0.97597 -1.09698 + +19 +-1797.88 +C 1.12317 -0.20738 -0.18478 +C 2.64294 -0.14053 -0.29602 +C 3.22022 1.29024 -0.32608 +C 2.65657 2.12007 -1.48137 +O 2.87950 1.92739 0.91566 +C 4.76202 1.25015 -0.41226 +O 5.31462 0.60360 0.73426 +H 0.80300 -1.24942 -0.08209 +H 0.63826 0.19773 -1.07747 +H 0.76112 0.34211 0.68909 +H 2.95554 -0.68839 -1.19396 +H 3.04982 -0.68100 0.56822 +H 2.82549 1.63219 -2.44716 +H 3.12380 3.11170 -1.51247 +H 1.58331 2.30113 -1.35860 +H 3.11814 2.86910 0.84656 +H 5.17418 2.26517 -0.42831 +H 5.10473 0.72217 -1.30813 +H 4.73160 0.84541 1.48116 + +17 +-1667.71 +C 3.06040 -0.89326 0.94878 +C 2.64998 -0.00247 -0.21982 +C 3.06629 1.46668 -0.05437 +C 2.54469 2.30663 -1.21804 +O 2.49691 1.99017 1.14315 +C 4.59074 1.58310 -0.02400 +O 5.20773 1.93542 0.97987 +H 2.70487 -1.91519 0.78190 +H 2.63165 -0.53983 1.89140 +H 4.14847 -0.93310 1.05694 +H 1.55759 -0.06100 -0.30881 +H 3.07429 -0.41562 -1.14326 +H 2.92983 1.95221 -2.18019 +H 2.84158 3.35580 -1.10284 +H 1.44953 2.29296 -1.25282 +H 3.22427 2.04079 1.79711 +H 5.11835 1.30279 -0.95180 + +17 +-1678.48 +C 0.30077 0.50592 0.11216 +C 1.55994 0.16164 0.89114 +C 2.80602 0.92445 0.41995 +C 2.67690 2.43243 0.61073 +O 3.93625 0.50710 1.21547 +C 4.58400 -0.60671 0.79391 +O 4.31055 -1.28965 -0.17873 +H -0.52250 -0.14494 0.42328 +H 0.45365 0.36901 -0.96255 +H -0.01056 1.53905 0.29074 +H 1.74248 -0.91675 0.80503 +H 1.39409 0.34375 1.96061 +H 2.99967 0.72810 -0.64194 +H 2.45298 2.67850 1.65462 +H 1.89633 2.85785 -0.02637 +H 3.62319 2.92833 0.36747 +H 5.41973 -0.81324 1.48047 + +19 +-1890.91 +C 0.97163 -0.09817 0.17980 +C 2.49389 -0.02811 0.00763 +C 2.87335 -0.77116 -1.28318 +C 3.02739 1.43282 0.00000 +C 2.54993 2.24114 1.21205 +C 4.47061 1.45999 -0.03862 +C 5.66014 1.48238 -0.07045 +H 0.66461 0.25997 1.16700 +H 0.61609 -1.13072 0.09232 +H 0.45924 0.50088 -0.58031 +H 2.94840 -0.57152 0.84774 +H 2.46793 -0.26324 -2.16489 +H 2.47996 -1.79358 -1.27243 +H 3.95866 -0.84565 -1.40146 +H 2.64230 1.93548 -0.89733 +H 2.80847 1.74127 2.15329 +H 1.46587 2.39353 1.19107 +H 3.01132 3.23649 1.22962 +H 6.72523 1.50203 -0.09898 + +19 +-1793. +C 2.77417 -0.66042 -0.86224 +C 2.64396 0.07930 0.46179 +C 3.46476 1.37984 0.53116 +C 3.12082 2.13381 1.82820 +O 3.70945 3.42809 1.84588 +C 4.97466 1.11137 0.43336 +O 5.71000 2.33137 0.49389 +H 2.09826 -1.52142 -0.87651 +H 3.78869 -1.03818 -1.01681 +H 2.51201 -0.01054 -1.70271 +H 2.93622 -0.59181 1.27825 +H 1.58345 0.31553 0.61288 +H 3.18818 2.03302 -0.30821 +H 3.46341 1.58461 2.71168 +H 2.03824 2.27152 1.91711 +H 4.66987 3.29426 1.69964 +H 5.24008 0.61425 -0.50396 +H 5.31132 0.47711 1.25971 +H 5.52390 2.81616 -0.33216 + +17 +-1660.29 +C 4.01739 -0.90863 0.75515 +C 3.71367 0.42752 1.42212 +C 3.35895 1.52091 0.40637 +C 2.84913 2.79636 1.07462 +O 3.77220 3.25333 2.05668 +C 4.57393 1.88818 -0.41343 +O 4.59136 1.83726 -1.64045 +H 4.20830 -1.67321 1.51481 +H 4.90335 -0.84268 0.11622 +H 3.17424 -1.24286 0.14251 +H 4.58049 0.72145 2.02571 +H 2.87241 0.28597 2.11179 +H 2.58638 1.15460 -0.28089 +H 1.89196 2.60581 1.57146 +H 2.70639 3.59608 0.33981 +H 3.38611 4.04968 2.46380 +H 5.45909 2.22929 0.15192 + +17 +-1670.94 +C 2.59261 -1.18909 -1.24959 +C 2.69126 -0.47794 0.09230 +C 3.41060 0.86485 -0.00316 +C 4.91469 0.74970 -0.16926 +O 5.52134 -0.32360 -0.15028 +C 5.67477 2.06065 -0.33320 +O 7.06674 1.84867 -0.51634 +H 2.02051 -2.11673 -1.14258 +H 3.58076 -1.44812 -1.64248 +H 2.08292 -0.56272 -1.98948 +H 3.19034 -1.13233 0.81615 +H 1.67501 -0.30501 0.46455 +H 3.23552 1.42581 0.92225 +H 3.01160 1.45143 -0.83853 +H 5.53323 2.66839 0.56492 +H 5.29021 2.59352 -1.20721 +H 7.21397 0.88728 -0.39699 + +15 +-1532.25 +C 1.87198 -0.71128 0.34105 +C 3.35739 -0.53595 0.61088 +C 3.94309 0.61418 -0.20433 +C 5.41953 0.79742 0.05718 +O 6.10049 0.12150 0.81773 +C 6.10170 1.91663 -0.69231 +O 5.48797 2.62378 -1.47436 +H 1.47323 -1.53670 0.93880 +H 1.68921 -0.93677 -0.71432 +H 1.31646 0.19546 0.60045 +H 3.88160 -1.46896 0.37161 +H 3.51188 -0.35209 1.68090 +H 3.43132 1.54838 0.05276 +H 3.80610 0.41833 -1.27372 +H 7.17407 2.02537 -0.46710 + +19 +-1796.55 +C 1.50452 -0.69770 -0.06886 +C 3.01094 -0.49518 -0.03659 +C 3.38000 0.98247 -0.19502 +C 4.89351 1.20543 -0.14392 +O 5.54189 0.51638 -1.22049 +C 5.25490 2.69176 -0.24604 +O 6.67240 2.84164 -0.19825 +H 1.26212 -1.75817 0.05078 +H 1.08324 -0.35833 -1.02083 +H 1.01593 -0.14433 0.73995 +H 3.46661 -1.08717 -0.83777 +H 3.40436 -0.87513 0.91293 +H 2.89643 1.56720 0.59718 +H 2.98718 1.34128 -1.15490 +H 5.31063 0.79501 0.78339 +H 5.08581 0.75575 -2.04642 +H 4.81747 3.26873 0.57375 +H 4.91620 3.11221 -1.19802 +H 7.03836 2.07049 -0.67553 + +17 +-1665.8 +C 1.39645 -0.61980 0.22881 +C 2.91514 -0.55039 0.25553 +C 3.41761 0.83700 -0.14903 +C 4.94221 0.93060 -0.12470 +O 5.49999 -0.00408 -1.04265 +C 5.37330 2.34871 -0.47138 +O 6.03186 2.61539 -1.47409 +H 1.05690 -1.61903 0.52092 +H 1.01144 -0.41111 -0.77525 +H 0.95688 0.10474 0.92277 +H 3.31503 -1.31159 -0.42310 +H 3.26908 -0.79405 1.26311 +H 2.98919 1.59500 0.51852 +H 3.05552 1.06262 -1.16130 +H 5.33195 0.69936 0.87170 +H 5.85038 0.51843 -1.79379 +H 5.06461 3.13341 0.23955 + +17 +-1676.25 +C 0.86855 -0.01958 0.04065 +C 2.38871 -0.03165 0.05390 +C 2.96024 1.38051 -0.03260 +C 4.48678 1.36807 -0.04127 +O 4.98824 2.70873 -0.15598 +C 5.16050 3.37199 1.01245 +O 4.92630 2.95353 2.13434 +H 0.48073 -1.04105 0.10720 +H 0.48788 0.42850 -0.88295 +H 0.47269 0.54997 0.88770 +H 2.75036 -0.63276 -0.78806 +H 2.73632 -0.51739 0.97286 +H 2.59941 1.98459 0.80912 +H 2.59853 1.88360 -0.93848 +H 4.85138 0.81749 -0.91528 +H 4.89455 0.86786 0.84480 +H 5.55215 4.37827 0.79749 + +19 +-1785.66 +C 0.42166 0.24148 -0.33901 +C 1.77985 0.01862 0.30727 +C 2.59632 1.30293 0.50538 +C 1.85764 2.34244 1.36272 +O 2.69787 3.48370 1.55303 +O 3.82494 1.01588 1.20657 +C 4.82225 0.41896 0.38633 +H -0.04298 -0.72127 -0.57667 +H 0.51595 0.81141 -1.26819 +H -0.25734 0.77561 0.33162 +H 2.34587 -0.67810 -0.32214 +H 1.65218 -0.49363 1.26955 +H 2.84342 1.76108 -0.45992 +H 1.62151 1.94222 2.35381 +H 0.93562 2.68571 0.88706 +H 3.56310 3.11251 1.81700 +H 5.73629 0.32561 0.97895 +H 5.03647 1.04901 -0.48248 +H 4.52167 -0.58079 0.06644 + +17 +-1680.84 +C 1.89140 -1.57290 0.60700 +C 3.22364 -1.02459 0.12320 +C 3.14845 0.47720 -0.14090 +C 4.46938 1.03389 -0.61662 +O 5.49415 0.38740 -0.78822 +O 4.34554 2.37543 -0.82739 +C 5.54547 3.00472 -1.27964 +H 1.96924 -2.64881 0.79329 +H 1.10667 -1.41341 -0.13963 +H 1.58274 -1.08849 1.53916 +H 3.52077 -1.55066 -0.79190 +H 3.99520 -1.23438 0.87322 +H 2.86958 1.00095 0.78072 +H 2.39484 0.68095 -0.90966 +H 5.33743 4.06869 -1.42051 +H 5.86111 2.58359 -2.23954 +H 6.33713 2.90245 -0.53124 + +19 +-1836.94 +C 1.12742 -0.02556 1.31271 +C 2.26442 -0.01278 0.30647 +C 2.74144 1.40230 0.00735 +O 3.79288 1.32973 -0.95306 +C 4.30706 2.62457 -1.31715 +C 5.61857 3.00997 -0.69493 +C 5.56609 2.59445 -2.13584 +H 0.80781 -1.05320 1.51105 +H 0.26424 0.53157 0.93538 +H 1.43826 0.42296 2.26141 +H 1.94277 -0.49688 -0.62377 +H 3.10248 -0.61169 0.68334 +H 3.11464 1.88186 0.91911 +H 1.91965 2.00158 -0.40047 +H 3.59904 3.41461 -1.55056 +H 6.06922 2.32452 0.01304 +H 5.78620 4.05740 -0.47372 +H 5.69326 3.35723 -2.89439 +H 5.97312 1.62583 -2.40284 + +17 +-1754.77 +C 0.99209 -0.03083 0.01144 +C 2.52000 0.00000 0.00000 +C 3.05921 -0.76322 -1.20884 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +C 3.86863 3.80842 0.00000 +C 3.02985 4.84956 -0.00061 +H 0.59639 0.48917 0.89089 +H 0.62402 -1.06167 0.03773 +H 0.57385 0.45593 -0.87685 +H 2.87540 -0.50644 0.90591 +H 2.73081 -0.30858 -2.15056 +H 2.71619 -1.80316 -1.19736 +H 4.15505 -0.77175 -1.21022 +H 4.94176 3.97414 0.00043 +H 1.95237 4.71458 -0.00108 +H 3.40935 5.86582 -0.00066 + +17 +-1690.93 +C 0.62541 1.11555 1.03171 +C 1.60144 1.45098 0.17850 +C 3.06088 1.23012 0.42141 +O 3.70341 2.50130 0.37454 +C 5.12687 2.41726 0.57633 +C 5.76217 3.67532 1.09573 +C 5.60172 2.48852 2.00011 +H -0.41488 1.31414 0.78942 +H 0.83815 0.65179 1.98986 +H 1.34097 1.92657 -0.76470 +H 3.46819 0.58427 -0.36359 +H 3.24011 0.76258 1.39572 +H 5.70906 1.83363 -0.13055 +H 5.12207 4.53390 1.26364 +H 6.75785 3.92171 0.74666 +H 6.48928 1.92746 2.26559 +H 4.85767 2.54871 2.78475 + +15 +-1573.84 +C 1.14321 0.64918 -1.75977 +C 1.55193 1.04192 -0.54003 +C 0.45207 1.23546 0.45895 +O 0.66342 1.52640 1.63046 +C 2.96430 1.22395 -0.15776 +C 3.89407 2.02626 -1.03561 +C 3.43538 2.59023 0.27532 +H 1.86736 0.45741 -2.54595 +H 0.09958 0.50261 -2.01805 +H -0.57529 1.09368 0.08223 +H 3.38672 0.37579 0.37364 +H 3.51313 2.49021 -1.93813 +H 4.92443 1.69722 -1.11222 +H 4.14655 2.63831 1.09234 +H 2.73319 3.41655 0.26055 + +15 +-1579.47 +C 1.03682 1.66409 0.51003 +C 2.36644 1.81084 0.56232 +C 3.26038 0.85122 -0.13447 +O 2.84920 -0.08095 -0.81411 +C 4.71614 1.12842 0.02135 +C 5.74671 0.15630 -0.50454 +C 5.53912 1.47048 -1.19897 +H 0.37764 2.36240 1.01411 +H 0.57708 0.84494 -0.03796 +H 2.81982 2.62939 1.10668 +H 4.98634 1.63816 0.94266 +H 5.40122 -0.74213 -1.00545 +H 6.65570 0.01931 0.06920 +H 6.30913 2.22613 -1.09935 +H 5.05560 1.45229 -2.16999 + +15 +-1532.44 +C 2.77322 0.93329 -4.06012 +C 3.71409 1.33684 -3.43213 +C 4.86232 1.82839 -2.66439 +O 5.04775 1.00592 -1.51379 +C 6.14537 1.43762 -0.68754 +C 6.69486 0.38232 0.23044 +C 7.47870 0.80863 -0.97642 +H 1.93737 0.56898 -4.61109 +H 4.68881 2.86234 -2.34647 +H 5.76815 1.79820 -3.27979 +H 6.12833 2.45266 -0.30143 +H 6.22661 -0.59516 0.21562 +H 7.04814 0.69351 1.20592 +H 8.36675 1.40866 -0.81975 +H 7.54832 0.11245 -1.80398 + +17 +-1697.04 +C 0.32966 3.28185 -0.71160 +C 1.47512 2.59080 -0.05185 +C 2.71451 3.08812 0.00829 +O 3.73397 2.40773 0.62435 +C 4.97307 3.14398 0.60449 +C 6.21139 2.30409 0.76397 +C 5.88009 2.90261 -0.57156 +H -0.46608 3.46405 0.01701 +H -0.07366 2.65422 -1.51218 +H 0.62170 4.24323 -1.14603 +H 1.27346 1.62401 0.40250 +H 2.99236 4.04091 -0.42269 +H 4.99432 4.12030 1.08089 +H 6.08653 1.23472 0.88813 +H 7.03916 2.72519 1.32125 +H 6.48219 3.73139 -0.92304 +H 5.53402 2.23685 -1.35359 + +17 +-1697.08 +C 4.18483 -0.63816 2.45469 +C 3.46228 -1.06445 1.21035 +C 2.35094 -1.81085 1.25934 +O 3.95175 -0.71192 -0.04315 +C 5.06120 0.20372 -0.06036 +C 6.43692 -0.40190 -0.12615 +C 5.83676 0.21994 -1.35136 +H 5.21582 -1.00524 2.45167 +H 3.70504 -1.03505 3.35627 +H 4.19220 0.45225 2.54821 +H 1.91749 -2.13225 2.19821 +H 1.85259 -2.11544 0.34573 +H 4.93634 1.17103 0.41701 +H 6.51858 -1.48211 -0.09319 +H 7.24292 0.12338 0.37118 +H 6.23416 1.16903 -1.68969 +H 5.50923 -0.43740 -2.14833 + +17 +-1715.01 +C 1.28034 0.08902 0.33827 +C 2.65573 -0.06888 -0.30624 +C 2.56195 -0.83204 -1.61728 +O 1.55767 -1.40741 -2.02225 +C 3.29639 1.28102 -0.51829 +C 4.21087 1.85668 0.53381 +C 4.77735 1.39894 -0.78086 +H 1.35073 0.63734 1.28365 +H 0.82719 -0.88686 0.54346 +H 0.59568 0.64087 -0.31642 +H 3.28351 -0.67905 0.35527 +H 3.50667 -0.90588 -2.18475 +H 2.64516 1.96821 -1.05097 +H 4.43863 1.26539 1.41403 +H 4.16172 2.92345 0.72232 +H 5.10789 2.15889 -1.48122 +H 5.38799 0.50320 -0.78292 + +19 +-1838.29 +C 0.97256 0.09923 0.00545 +C 2.47219 -0.12191 -0.15014 +C 2.76244 -1.01465 -1.35168 +O 3.07449 1.16361 -0.32687 +C 4.50360 1.17556 -0.14305 +C 5.30853 1.47368 -1.37672 +C 5.14909 2.52130 -0.31483 +H 0.77019 0.75213 0.86075 +H 0.44379 -0.84653 0.15569 +H 0.55648 0.59845 -0.87648 +H 2.85639 -0.58439 0.76773 +H 2.46238 -0.52604 -2.28431 +H 2.23903 -1.97210 -1.26925 +H 3.83433 -1.22010 -1.43296 +H 4.94095 0.52593 0.60917 +H 4.77505 1.61319 -2.30927 +H 6.27297 0.99276 -1.47962 +H 6.00668 2.75414 0.30499 +H 4.50567 3.36810 -0.52467 + +19 +-1848.97 +C 1.08147 0.25854 0.03182 +C 2.59322 0.00591 0.04701 +C 2.94324 -0.88519 1.23963 +O 2.92633 -0.73159 -1.13181 +C 3.34082 1.32201 -0.00903 +C 4.03528 1.95043 1.17723 +C 4.84954 1.37241 0.05223 +H 0.78476 0.81667 -0.86366 +H 0.76292 0.83085 0.90919 +H 0.52517 -0.68535 0.00609 +H 2.67372 -0.41826 2.19217 +H 4.01127 -1.12617 1.26244 +H 2.41866 -1.84583 1.17254 +H 2.78031 -0.14615 -1.89331 +H 2.88080 2.00401 -0.72038 +H 4.06332 1.43756 2.13025 +H 3.99681 3.03069 1.26992 +H 5.36044 2.06029 -0.61207 +H 5.39656 0.45428 0.23142 + +19 +-1846.74 +C 1.56392 0.04946 0.44897 +C 2.82424 -0.09666 -0.40658 +C 2.48347 -0.83501 -1.70968 +O 3.66512 -1.21336 -2.40966 +C 3.40786 1.27224 -0.68755 +C 4.27508 1.94270 0.34932 +C 4.88686 1.45013 -0.93007 +H 1.78527 0.56947 1.38785 +H 1.14459 -0.93126 0.69837 +H 0.79346 0.62640 -0.07417 +H 3.55903 -0.69190 0.15012 +H 1.86939 -0.22076 -2.37766 +H 1.93254 -1.75628 -1.49501 +H 4.13168 -0.39236 -2.64392 +H 2.72821 1.90709 -1.24728 +H 4.51315 1.40522 1.26083 +H 4.17180 3.01401 0.48465 +H 5.19776 2.19003 -1.65911 +H 5.53735 0.58355 -0.87301 + +15 +-1589.03 +C 0.99264 -0.03137 0.01142 +C 2.52000 0.00000 0.00000 +C 3.05926 -0.76323 -1.20857 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +C 3.91105 3.92708 -0.00045 +C 4.31197 5.05731 -0.00077 +H 0.59607 0.48823 0.89122 +H 0.62426 -1.06254 0.03739 +H 0.57353 0.45556 -0.87687 +H 2.87545 -0.50642 0.90591 +H 2.73105 -0.30874 -2.15065 +H 2.71623 -1.80337 -1.19729 +H 4.15525 -0.77199 -1.21003 +H 4.66816 6.06093 -0.00099 + +17 +-1725.41 +C 0.92900 0.07851 0.02061 +C 2.44381 -0.01697 0.01039 +C 3.10717 1.34280 -0.02883 +O 2.49758 2.40611 -0.04653 +C 4.60092 1.31422 -0.04252 +C 5.37340 2.36491 -0.80399 +C 5.38532 2.37096 0.69804 +H 0.48366 -0.92066 0.04918 +H 0.56120 0.59183 -0.87430 +H 0.57578 0.63583 0.89494 +H 2.76845 -0.58473 -0.86807 +H 2.78336 -0.54023 0.91066 +H 5.03151 0.31643 -0.04204 +H 4.81909 3.15146 -1.30582 +H 6.27617 2.06043 -1.31947 +H 6.29628 2.07054 1.20154 +H 4.83896 3.16166 1.20208 + +19 +-1847.07 +C 2.98330 -0.85456 -1.22732 +C 2.50649 -0.07073 -0.01543 +C 3.08755 1.34390 0.05459 +O 2.46732 2.03179 1.13967 +C 4.57333 1.35268 0.28252 +C 5.52255 1.68532 -0.84232 +C 5.32555 2.66147 0.28148 +H 2.49705 -1.83507 -1.25574 +H 4.06461 -1.01973 -1.19712 +H 2.73910 -0.32877 -2.15575 +H 2.75283 -0.62553 0.89865 +H 1.41125 -0.00690 -0.03727 +H 2.82897 1.89366 -0.85772 +H 2.78912 1.62555 1.96141 +H 4.88855 0.61339 1.01039 +H 5.11597 1.94697 -1.81322 +H 6.46396 1.14800 -0.88904 +H 6.12922 2.78438 0.99843 +H 4.77093 3.57129 0.07939 + +13 +-1368.06 +C 0.95145 0.06237 -0.02062 +C 2.29187 -0.03628 -0.05175 +C 2.83372 -1.42740 -0.08093 +O 4.03749 -1.65705 -0.10068 +C 3.21076 1.11441 -0.04083 +C 3.80590 1.57593 -1.34857 +O 2.87671 2.38790 -0.62265 +H 0.47906 1.04149 0.00521 +H 0.28936 -0.79715 -0.02424 +H 2.08987 -2.24206 -0.08350 +H 3.86196 1.13876 0.82816 +H 3.46382 1.13278 -2.27539 +H 4.84523 1.88044 -1.35362 + +13 +-1367.67 +C 0.99964 -0.24903 -0.20742 +C 2.27241 -0.26595 0.20587 +C 3.19268 0.85165 -0.12547 +O 2.86607 1.83055 -0.78289 +C 4.58251 0.68470 0.34899 +C 5.19735 1.72620 1.24900 +O 4.73756 0.47042 1.76236 +H 0.32452 -1.06343 0.03388 +H 0.60178 0.57668 -0.79232 +H 2.66667 -1.08760 0.79228 +H 5.24630 0.15559 -0.32260 +H 4.62045 2.61250 1.48365 +H 6.26630 1.88519 1.19048 + +15 +-1510.13 +C 1.30289 0.08476 0.20658 +C 2.72508 -0.15825 -0.29076 +C 2.73160 -0.90634 -1.61036 +O 1.72464 -1.29585 -2.19608 +C 3.46468 1.14252 -0.42684 +C 4.43703 1.60837 0.62724 +O 4.88202 0.99652 -0.59133 +H 1.30840 0.60747 1.16930 +H 0.76526 -0.86105 0.33515 +H 0.73194 0.69735 -0.50118 +H 3.23656 -0.80731 0.43089 +H 3.73252 -1.12924 -2.01797 +H 2.96044 1.87786 -1.04219 +H 4.54613 1.03620 1.53975 +H 4.60416 2.67231 0.73968 + +17 +-1646.75 +C 0.96680 0.21092 0.11687 +C 2.47629 -0.00151 -0.01383 +C 2.96212 -0.93952 1.09334 +O 2.70646 -0.65814 -1.26408 +C 3.18056 1.33130 -0.06745 +C 3.94365 1.95158 1.07696 +O 4.61339 1.25388 0.01563 +H 0.58155 0.80846 -0.71766 +H 0.71399 0.72749 1.04872 +H 0.43041 -0.74429 0.08794 +H 2.76369 -0.53291 2.08988 +H 4.03714 -1.13356 1.00808 +H 2.46896 -1.91574 1.01850 +H 3.67349 -0.67044 -1.38942 +H 2.77273 1.98600 -0.82894 +H 3.93114 1.48816 2.05399 +H 4.03983 3.03046 1.09991 + +17 +-1643.22 +C 1.49589 -0.08015 0.42501 +C 2.75985 0.05118 -0.42272 +C 2.58304 -0.66805 -1.76678 +O 3.83587 -0.81119 -2.43158 +C 3.07438 1.50961 -0.64257 +C 4.11927 2.21791 0.18026 +O 4.39472 1.75572 -1.15010 +H 1.61550 0.43595 1.38417 +H 1.27090 -1.13166 0.63241 +H 0.62876 0.36033 -0.08133 +H 3.59226 -0.41860 0.11758 +H 1.90339 -0.12316 -2.43116 +H 2.18161 -1.67562 -1.61950 +H 4.29027 0.05249 -2.37835 +H 2.26189 2.08280 -1.07069 +H 4.59103 1.69158 1.00061 +H 4.02162 3.28672 0.32648 + +15 +-1512.8 +C 0.93834 0.05156 -0.06171 +C 2.45509 -0.01064 -0.05354 +C 3.08439 1.36461 0.00509 +O 2.46149 2.41821 -0.03940 +C 4.56451 1.38494 0.05289 +C 5.26946 2.09184 1.18180 +O 5.15219 0.66358 1.14735 +H 0.51582 -0.95673 -0.11149 +H 0.57137 0.61899 -0.92328 +H 0.56111 0.53678 0.84433 +H 2.80787 -0.50969 -0.96276 +H 2.78865 -0.58876 0.81385 +H 5.06489 1.35152 -0.90590 +H 4.67350 2.63293 1.90604 +H 6.24348 2.52102 0.98652 + +17 +-1645.18 +C 1.20025 -0.22005 -0.53813 +C 2.67910 -0.24480 -0.17751 +C 3.13834 1.04729 0.50604 +O 2.39696 1.23521 1.71075 +C 4.61202 1.00517 0.79867 +C 5.22481 1.70345 1.98651 +O 4.97015 0.28905 1.99050 +H 0.92056 -1.14975 -1.04411 +H 0.97528 0.61370 -1.21056 +H 0.57381 -0.12302 0.35400 +H 3.26857 -0.41648 -1.08615 +H 2.85599 -1.10004 0.48688 +H 2.93196 1.90525 -0.14283 +H 2.73285 0.56618 2.33625 +H 5.22151 0.87061 -0.08544 +H 4.59933 2.33120 2.60951 +H 6.25742 2.02243 1.92012 + +21 +-1986.42 +C 0.94885 -0.02100 -0.05810 +C 2.46073 0.10272 0.01078 +C 2.91273 1.55650 -0.03913 +O 4.33808 1.58572 0.03053 +C 4.83749 2.92249 0.02457 +C 6.35834 2.86652 0.07298 +C 6.97467 4.25432 0.07921 +H 0.65186 -1.07329 -0.01559 +H 0.56351 0.40374 -0.98991 +H 0.47497 0.50000 0.77938 +H 2.91844 -0.45455 -0.81635 +H 2.83113 -0.36637 0.93096 +H 2.49240 2.11206 0.80632 +H 2.58395 2.02359 -0.97369 +H 4.44995 3.46029 0.89751 +H 4.50611 3.43419 -0.88657 +H 6.73298 2.29670 -0.78635 +H 6.67876 2.31288 0.96416 +H 6.69498 4.81134 -0.82050 +H 8.06639 4.18476 0.11030 +H 6.64557 4.82492 0.95308 + +21 +-2050.47 +C 1.10342 -0.13537 -0.20734 +C 2.62181 -0.29107 -0.08549 +C 3.13552 -1.23391 -1.17569 +C 3.29432 1.09614 -0.14546 +C 4.80021 1.08455 0.00720 +C 5.34971 0.59000 1.31576 +C 5.60877 1.52948 -0.96887 +H 0.71209 0.49762 0.59607 +H 0.60512 -1.10806 -0.13777 +H 0.82555 0.31978 -1.16412 +H 2.82843 -0.75049 0.88923 +H 2.99831 -0.80116 -2.17232 +H 2.60023 -2.18914 -1.14551 +H 4.19952 -1.45367 -1.04253 +H 2.87949 1.73199 0.64803 +H 3.01832 1.58375 -1.09033 +H 4.89135 1.13048 2.15008 +H 6.43343 0.73324 1.38523 +H 5.14966 -0.47876 1.43875 +H 5.21453 1.90075 -1.90986 +H 6.68903 1.53473 -0.85498 + +13 +-1421.32 +C 1.49219 -0.92062 -0.40971 +C 2.77767 -0.55276 -0.34778 +C 3.16171 0.84655 0.01427 +O 2.30306 1.70220 0.22850 +C 4.64065 1.18144 0.03228 +C 5.40719 0.33393 0.95738 +C 6.04073 -0.35194 1.71444 +H 1.21470 -1.93552 -0.67338 +H 0.68876 -0.21962 -0.19741 +H 3.57472 -1.25532 -0.55982 +H 4.74807 2.23242 0.32440 +H 5.02406 1.09100 -0.99008 +H 6.60307 -0.95328 2.39112 + +17 +-1693.31 +C 1.53342 -0.45294 0.88077 +C 2.35329 0.05164 -0.05073 +C 3.00363 1.39549 0.02099 +O 4.41008 1.18882 -0.03835 +C 5.12096 2.42120 -0.01928 +C 6.57907 2.09338 0.00405 +C 7.47423 2.51716 -0.89713 +H 1.10638 -1.44408 0.76266 +H 1.28339 0.09803 1.78168 +H 2.58618 -0.54417 -0.93015 +H 2.74377 1.91793 0.94878 +H 2.67921 2.00091 -0.83284 +H 4.86452 2.98666 0.88366 +H 4.85556 3.01539 -0.90120 +H 6.91069 1.45535 0.82019 +H 7.18972 3.14551 -1.73541 +H 8.51794 2.22861 -0.81716 + +15 +-1535.52 +C 1.07580 -0.29199 1.76880 +C 1.67016 -0.16747 0.57468 +C 2.53164 0.98431 0.16462 +O 3.76458 0.44512 -0.30207 +C 4.70665 1.45704 -0.65658 +C 4.38628 2.05332 -1.96012 +C 4.12375 2.54155 -3.02429 +H 0.46729 -1.16227 1.99500 +H 1.18415 0.46024 2.54350 +H 1.53496 -0.94996 -0.16848 +H 2.71363 1.66172 1.00688 +H 2.03240 1.53558 -0.63917 +H 5.68711 0.97231 -0.71424 +H 4.76934 2.21533 0.13196 +H 3.88826 2.96924 -3.97244 + +13 +-1376.91 +C 1.59329 -1.01171 0.66968 +C 2.60872 -0.59817 0.17897 +C 3.85168 -0.09713 -0.41794 +O 4.60450 0.58440 0.58200 +C 5.82399 1.12335 0.07622 +C 6.85063 0.08159 -0.05440 +C 7.68665 -0.77421 -0.15843 +H 0.69715 -1.37752 1.11487 +H 3.61658 0.59422 -1.23508 +H 4.43007 -0.93484 -0.82205 +H 6.16385 1.87521 0.79599 +H 5.65068 1.64263 -0.87362 +H 8.42506 -1.53779 -0.24204 + +17 +-1705.93 +C 0.53795 0.77115 0.33103 +C 2.02698 0.76964 0.42302 +C 2.80450 1.76283 -0.02145 +O 4.17064 1.71504 0.09400 +C 4.92190 2.75235 -0.39825 +C 6.25335 2.77558 -0.27503 +C 7.12043 3.87380 -0.79235 +H 0.19797 -0.09577 -0.24366 +H 0.15495 1.67420 -0.15509 +H 0.10246 0.71229 1.33327 +H 2.49188 -0.09864 0.88347 +H 2.40908 2.65435 -0.48730 +H 4.36369 3.53739 -0.88896 +H 6.75034 1.95152 0.23088 +H 6.54191 4.65472 -1.29614 +H 7.84495 3.47164 -1.50711 +H 7.67092 4.33534 0.03308 + +19 +-1848.06 +C 1.38783 0.54729 -0.58360 +C 2.38141 1.08708 0.38924 +C 3.60369 1.51026 0.05419 +O 4.47751 1.98186 0.99482 +C 5.52080 2.80714 0.45761 +C 5.89120 3.82213 1.53403 +C 6.72610 1.94268 0.10079 +H 1.12541 -0.48115 -0.31746 +H 1.77119 0.54786 -1.60889 +H 0.47627 1.15228 -0.56013 +H 2.07722 1.13169 1.43210 +H 3.98010 1.48267 -0.95980 +H 5.17152 3.35813 -0.42607 +H 6.21903 3.32129 2.45168 +H 5.01881 4.42828 1.80131 +H 6.68844 4.48996 1.19391 +H 7.07024 1.37217 0.97042 +H 7.55529 2.55323 -0.26938 +H 6.46573 1.21135 -0.67127 + +17 +-1705.31 +C 0.58324 0.95951 1.02397 +C 1.99998 1.37449 0.81018 +C 2.36677 2.45564 0.11293 +O 3.68535 2.80282 -0.03448 +C 4.06540 3.81541 -0.90884 +C 3.32628 3.97493 -2.20552 +C 5.15452 4.53690 -0.61404 +H 0.35192 0.95906 2.09357 +H 0.42919 -0.05277 0.63808 +H -0.12336 1.62725 0.52115 +H 2.76969 0.75013 1.25684 +H 1.65661 3.13063 -0.34040 +H 3.17137 3.00181 -2.68264 +H 3.88382 4.59856 -2.91315 +H 2.35428 4.45149 -2.04627 +H 5.69632 4.36419 0.31063 +H 5.52796 5.30792 -1.27841 + +17 +-1700.88 +C 1.41420 5.76614 -0.74200 +C 2.70834 5.01770 -0.71430 +C 2.78110 3.67863 -0.70461 +O 3.88442 2.87371 -0.69105 +C 5.16333 3.50750 -0.68746 +C 6.20274 2.42813 -0.72518 +C 7.16449 2.32813 -1.65267 +H 1.34726 6.42606 0.12795 +H 0.54818 5.09716 -0.73087 +H 1.36007 6.38030 -1.64554 +H 3.60323 5.63122 -0.70683 +H 1.89521 3.05001 -0.71211 +H 5.28896 4.08838 0.23358 +H 5.26175 4.16890 -1.55747 +H 6.14725 1.68301 0.06395 +H 7.25346 3.04405 -2.46388 +H 7.88148 1.51302 -1.62226 + +15 +-1542.13 +C 0.10371 0.29656 -0.27290 +C 1.49899 -0.04705 0.13976 +C 2.56865 0.67525 -0.22418 +O 3.88747 0.47852 0.07618 +C 4.22014 -0.64550 0.89187 +C 5.67513 -0.68133 1.08998 +C 6.86668 -0.71229 1.25239 +H -0.32968 -0.53037 -0.84373 +H 0.06405 1.19755 -0.89325 +H -0.51567 0.46494 0.61338 +H 1.59722 -0.93063 0.76144 +H 2.48570 1.56173 -0.84600 +H 3.89870 -1.57107 0.39987 +H 3.72323 -0.55884 1.86533 +H 7.92184 -0.73348 1.39144 + +17 +-1706.3 +C 1.75131 -0.85767 -1.10352 +C 3.19239 -1.05160 -0.74446 +C 3.84986 -2.19996 -0.96951 +O 3.74690 0.02032 -0.06317 +C 5.00121 0.52607 -0.39179 +C 5.44306 0.50390 -1.82604 +C 5.71781 1.12479 0.56939 +H 1.63656 0.01502 -1.75357 +H 1.15581 -0.69398 -0.19878 +H 1.33687 -1.72511 -1.62782 +H 3.37319 -3.03649 -1.46884 +H 4.87541 -2.33232 -0.64312 +H 4.62462 0.80138 -2.48944 +H 5.79141 -0.49169 -2.11692 +H 6.26996 1.20123 -2.00127 +H 5.34408 1.16934 1.58672 +H 6.67870 1.58099 0.36504 + +21 +-2046.88 +C 1.45819 -1.42179 0.31168 +C 2.91299 -1.06278 0.62695 +C 3.82860 -2.21552 0.21319 +C 3.28317 0.26256 -0.06897 +C 4.70058 0.78029 0.20735 +C 4.95001 1.07214 1.65915 +C 5.89597 0.47261 2.39299 +H 0.78082 -0.62683 0.64159 +H 1.16428 -2.34345 0.82538 +H 1.30885 -1.57082 -0.76331 +H 2.99157 -0.93453 1.71309 +H 3.82574 -2.35486 -0.87325 +H 3.50268 -3.15427 0.67465 +H 4.86057 -2.04138 0.53188 +H 2.56273 1.03515 0.23177 +H 3.16870 0.14497 -1.15459 +H 4.84288 1.71342 -0.35152 +H 5.44249 0.07685 -0.18710 +H 4.31992 1.82722 2.12492 +H 6.55059 -0.28431 1.97238 +H 6.03196 0.72773 3.43973 + +21 +-2069.4 +C 0.97022 0.03520 0.15115 +C 2.49394 0.01051 0.00183 +C 2.98860 -1.33917 -0.53803 +C 2.68062 -1.53953 -2.02118 +C 3.19917 -0.38027 -2.86612 +C 2.68974 0.96583 -2.36040 +C 2.99622 1.16523 -0.87677 +H 0.64230 0.98514 0.58691 +H 0.63606 -0.76750 0.81731 +H 0.45420 -0.08861 -0.80539 +H 2.91372 0.14488 1.00716 +H 2.55557 -2.16275 0.04221 +H 4.07568 -1.39734 -0.39584 +H 3.13681 -2.47493 -2.36535 +H 1.59936 -1.64648 -2.16709 +H 4.29586 -0.38196 -2.84990 +H 2.89648 -0.52044 -3.90972 +H 3.15299 1.77278 -2.94017 +H 1.60922 1.03814 -2.53171 +H 4.08351 1.25315 -0.75348 +H 2.56776 2.11572 -0.53721 + +17 +-1703.91 +C 0.35647 -2.03408 0.08522 +C 1.79449 -2.15367 -0.32955 +C 2.44923 -3.32429 -0.24729 +O 2.31697 -0.96125 -0.77666 +C 3.67791 -0.93381 -1.20382 +C 3.99258 0.47349 -1.61365 +C 4.48073 0.83178 -2.80882 +H -0.24782 -1.67355 -0.75351 +H 0.26031 -1.32248 0.91171 +H -0.06328 -2.99047 0.41392 +H 1.94877 -4.21499 0.12163 +H 3.48527 -3.44884 -0.53624 +H 3.82404 -1.62521 -2.04205 +H 4.33755 -1.21104 -0.37347 +H 3.79786 1.24177 -0.86902 +H 4.68442 0.10135 -3.58556 +H 4.67930 1.87478 -3.03590 + +15 +-1545.09 +C 0.34871 0.27965 -0.01286 +C 1.66381 -0.44585 -0.00971 +C 1.71981 -1.78701 -0.06095 +O 2.74022 0.41125 0.04848 +C 4.05423 -0.14682 0.05245 +C 5.04053 0.94267 0.11265 +C 5.84851 1.82849 0.16134 +H 0.29707 0.96278 -0.86694 +H 0.23945 0.86531 0.90570 +H -0.50380 -0.40439 -0.07890 +H 0.80928 -2.37804 -0.10514 +H 2.64628 -2.34736 -0.06071 +H 4.21466 -0.72858 -0.86269 +H 4.17996 -0.79671 0.92621 +H 6.56217 2.61970 0.20446 + +15 +-1584.04 +C 0.88060 0.19474 -0.05187 +C 2.23303 -0.45788 -0.00565 +C 2.20302 -1.94568 0.05755 +O 1.15563 -2.58333 0.05820 +C 3.37042 0.25990 -0.01972 +C 4.73426 -0.21801 0.00949 +C 5.78667 0.60959 0.01046 +H 0.95121 1.28635 -0.10566 +H 0.30365 -0.05422 0.84527 +H 0.32198 -0.14191 -0.93168 +H 3.17328 -2.46044 0.10667 +H 3.27282 1.34607 -0.06191 +H 4.93314 -1.28522 0.02704 +H 5.67958 1.68990 -0.00682 +H 6.79821 0.21455 0.02968 + +13 +-1426.27 +C 0.86843 0.10387 -0.00457 +C 2.36616 0.03913 -0.00486 +C 2.94923 -1.33158 -0.01091 +O 2.25022 -2.33963 -0.01537 +C 3.13902 1.13799 0.00000 +C 4.54502 1.13799 0.00000 +C 5.73518 1.13799 0.00000 +H 0.50298 1.13655 -0.00001 +H 0.46264 -0.39349 0.88260 +H 0.46264 -0.38563 -0.89611 +H 4.04818 -1.40323 -0.01123 +H 2.66222 2.11554 0.00432 +H 6.80088 1.14125 0.00001 + +17 +-1718.83 +C 0.96303 -0.20452 0.26017 +C 2.39506 0.14362 -0.13745 +C 2.98987 -0.90020 -1.07126 +O 2.33577 -1.68097 -1.75652 +C 2.52122 1.51163 -0.78565 +C 1.72697 1.77503 -2.03914 +C 3.31483 2.46240 -0.26129 +H 0.54666 0.55340 0.93234 +H 0.93551 -1.16853 0.78084 +H 0.30155 -0.29195 -0.60864 +H 3.00269 0.10243 0.77627 +H 4.09321 -0.90491 -1.12243 +H 1.98532 1.05486 -2.82143 +H 1.92041 2.77559 -2.44148 +H 0.65321 1.70724 -1.83996 +H 3.89101 2.29605 0.64417 +H 3.40533 3.44294 -0.72006 + +19 +-1853.29 +C 0.78373 -0.03968 -0.06883 +C 2.29215 -0.23704 0.10332 +C 2.56623 -0.98341 1.41303 +O 2.75964 -1.08302 -0.95369 +C 3.08139 1.09583 0.09610 +C 2.89846 1.93579 -1.14461 +C 3.88154 2.21298 -2.01185 +H 0.54106 0.37140 -1.05408 +H 0.37572 0.62445 0.69972 +H 0.25858 -1.00008 -0.00831 +H 2.23119 -0.40930 2.28270 +H 3.63627 -1.19240 1.52561 +H 2.06091 -1.95598 1.42289 +H 2.70411 -0.57277 -1.78125 +H 4.14968 0.87407 0.22108 +H 2.78281 1.70480 0.95872 +H 1.91094 2.35739 -1.31963 +H 4.88822 1.83187 -1.87512 +H 3.69759 2.83797 -2.88075 + +17 +-1695.8 +C 0.85422 0.16895 -0.06410 +C 2.37754 0.02768 0.02761 +C 2.74296 -0.75773 1.29005 +O 2.79343 -0.75114 -1.10107 +C 3.02739 1.43282 0.00000 +C 4.47092 1.41019 0.02895 +C 5.66069 1.39154 0.05282 +H 0.56433 0.68123 -0.98907 +H 0.44823 0.73065 0.78466 +H 0.37078 -0.81428 -0.09286 +H 2.46415 -0.21204 2.19867 +H 3.81554 -0.97677 1.32849 +H 2.23685 -1.72971 1.30211 +H 2.77403 -0.18219 -1.88911 +H 2.65201 2.02589 0.84315 +H 2.71253 1.95331 -0.91388 +H 6.72597 1.36699 0.07379 + +21 +-1989.7 +C 2.90325 -1.11271 1.20426 +C 3.49909 -0.86430 -0.17856 +C 2.43684 -1.08305 -1.25154 +O 3.93990 0.48968 -0.30636 +C 5.18403 0.79823 0.32729 +C 6.35735 0.33219 -0.52982 +C 5.22594 2.31383 0.49535 +H 3.66670 -1.03967 1.98408 +H 2.45575 -2.10943 1.26838 +H 2.13760 -0.36586 1.44028 +H 4.32555 -1.55871 -0.36214 +H 1.60462 -0.38081 -1.12941 +H 2.04262 -2.10336 -1.22146 +H 2.85754 -0.90154 -2.24630 +H 5.23921 0.33890 1.31891 +H 6.27597 0.72134 -1.55015 +H 6.38085 -0.75855 -0.60871 +H 7.31084 0.65809 -0.10307 +H 5.15149 2.81946 -0.47298 +H 6.14895 2.63473 0.98970 +H 4.37437 2.65354 1.09429 + +19 +-1851.8 +C 0.99898 -0.49374 0.02430 +C 2.49740 -0.33065 -0.21020 +C 2.91233 -1.07090 -1.47935 +O 2.81266 1.04992 -0.41470 +C 3.04295 1.88352 0.65347 +C 3.34515 3.29218 0.22599 +C 3.01436 1.54592 1.95292 +H 0.67855 0.03987 0.92485 +H 0.72818 -1.54849 0.13642 +H 0.42463 -0.07186 -0.80867 +H 3.07537 -0.75578 0.61750 +H 2.39198 -0.67206 -2.35768 +H 2.70187 -2.14237 -1.40257 +H 3.98451 -0.93905 -1.66294 +H 4.24306 3.31128 -0.39989 +H 3.51425 3.95912 1.07764 +H 2.50971 3.69574 -0.35501 +H 2.79488 0.54746 2.30632 +H 3.21309 2.28645 2.72263 + +19 +-1841.45 +C 0.28613 -0.38748 0.50969 +C 1.66313 -0.35418 -0.14470 +C 1.98292 -1.70850 -0.76778 +O 1.71596 0.61048 -1.19811 +C 1.71373 1.95948 -0.74219 +C 2.01091 2.82708 -1.92348 +C 2.99644 3.73211 -1.97972 +H 0.08664 0.54208 1.05313 +H 0.20500 -1.21345 1.22398 +H -0.50375 -0.49153 -0.24273 +H 2.43176 -0.12667 0.60321 +H 1.26499 -1.95762 -1.55801 +H 1.97138 -2.50669 -0.01863 +H 2.97265 -1.68812 -1.23814 +H 2.46074 2.09603 0.04827 +H 0.72445 2.21864 -0.35258 +H 1.36834 2.68936 -2.78976 +H 3.66835 3.89947 -1.14336 +H 3.15535 4.32216 -2.87727 + +19 +-1891.76 +C 0.75893 -0.32285 0.68384 +C 2.15941 -0.47617 0.08267 +C 2.37954 -1.92758 -0.34562 +C 2.33326 0.51965 -1.08301 +C 3.69891 0.49579 -1.77494 +C 4.79213 0.89987 -0.87881 +C 5.69189 1.22973 -0.15564 +H 0.60262 0.69715 1.05036 +H 0.61997 -1.00515 1.52903 +H -0.01783 -0.53999 -0.05756 +H 2.88454 -0.23841 0.87061 +H 1.72827 -2.19779 -1.18354 +H 2.16740 -2.61321 0.48199 +H 3.41670 -2.10043 -0.64809 +H 2.14145 1.53523 -0.71107 +H 1.56483 0.31935 -1.84129 +H 3.66747 1.18865 -2.62476 +H 3.90203 -0.49372 -2.19727 +H 6.49222 1.52270 0.48407 + +17 +-1683.2 +C 0.92298 -0.81717 0.74006 +C 2.04413 -0.89510 -0.29030 +C 2.67618 -2.28348 -0.27747 +O 1.46037 -0.61706 -1.56436 +C 2.40847 -0.21833 -2.55152 +C 1.69994 0.07398 -3.80158 +C 1.11815 0.30839 -4.82568 +H 0.46225 0.17663 0.72647 +H 1.29488 -1.01374 1.75027 +H 0.12768 -1.53543 0.51164 +H 2.79519 -0.13401 -0.04595 +H 1.96396 -3.04058 -0.62349 +H 3.01911 -2.55403 0.72608 +H 3.53842 -2.33059 -0.94957 +H 3.13633 -1.01667 -2.72135 +H 2.94021 0.67682 -2.20760 +H 0.59165 0.51202 -5.73019 + +17 +-1710.94 +C 0.95153 0.09341 -0.04819 +C 2.41743 -0.25908 -0.11375 +C 2.68927 -1.67661 -0.54223 +O 2.20074 -2.56515 0.45082 +C 3.34596 0.67247 0.17869 +C 4.78042 0.50708 0.16128 +C 5.62510 1.50297 0.45702 +H 0.78602 1.13745 0.23838 +H 0.43720 -0.53421 0.68727 +H 0.48098 -0.05828 -1.02565 +H 3.74741 -1.89647 -0.69834 +H 2.17492 -1.89406 -1.48425 +H 2.56836 -2.25918 1.29912 +H 3.00046 1.66717 0.46466 +H 5.20228 -0.45852 -0.09994 +H 5.28080 2.49618 0.72694 +H 6.69856 1.34031 0.43190 + +15 +-1554.33 +C 0.88152 0.11714 -0.00607 +C 2.38510 0.02273 -0.00723 +C 2.92839 -1.38074 0.00555 +O 2.58667 -2.01873 -1.21716 +C 3.13902 1.13799 0.00000 +C 4.54502 1.13799 0.00000 +C 5.73518 1.13799 0.00000 +H 0.53161 1.15456 0.02474 +H 0.46954 -0.39592 0.86929 +H 0.46644 -0.34430 -0.90797 +H 2.48668 -1.95226 0.82868 +H 4.01439 -1.43214 0.12346 +H 2.96575 -1.46889 -1.92447 +H 2.65717 2.11278 -0.00032 +H 6.80047 1.13868 0.00125 + +19 +-1850.85 +C 1.47756 -0.27126 0.33973 +C 2.53392 0.42053 -0.52566 +C 2.84523 -0.42990 -1.77113 +O 3.95610 0.09481 -2.49312 +C 2.12086 1.85176 -0.86927 +C 0.86783 2.06274 -1.67652 +C 2.85668 2.90036 -0.46023 +H 1.23186 0.33183 1.22072 +H 1.84683 -1.24026 0.69345 +H 0.55219 -0.45516 -0.21674 +H 3.45827 0.46736 0.06730 +H 1.98966 -0.49906 -2.45065 +H 3.11018 -1.45036 -1.47409 +H 3.77015 1.03580 -2.66051 +H -0.00532 1.66531 -1.15089 +H 0.94584 1.57178 -2.65093 +H 0.67796 3.12540 -1.86440 +H 3.76278 2.76898 0.12479 +H 2.57412 3.92317 -0.69268 + +19 +-1847.05 +C 0.90023 -0.30209 0.54902 +C 1.84342 -0.65867 -0.60685 +C 1.13440 -1.56455 -1.62374 +O 0.68243 -2.76345 -1.00268 +C 2.37204 0.63237 -1.25854 +C 3.41437 0.38257 -2.31237 +C 3.28785 0.75466 -3.59243 +H 1.40621 0.33802 1.27957 +H 0.56222 -1.19939 1.07717 +H 0.01535 0.23213 0.18650 +H 2.68512 -1.21599 -0.17365 +H 1.79966 -1.85066 -2.44407 +H 0.26323 -1.06168 -2.05613 +H 1.46673 -3.22621 -0.66156 +H 2.82865 1.26622 -0.48779 +H 1.53385 1.20581 -1.67450 +H 4.32739 -0.11883 -1.99646 +H 2.40173 1.26708 -3.95507 +H 4.07790 0.55556 -4.31038 + +17 +-1692.04 +C 0.98417 -0.04705 0.19989 +C 2.49394 -0.04603 -0.06844 +C 2.80789 -0.76569 -1.38783 +O 2.36173 -2.11660 -1.34302 +C 3.01981 1.39804 -0.07747 +C 4.49072 1.45390 -0.08357 +C 5.69012 1.50477 -0.09102 +H 0.75796 0.45369 1.14733 +H 0.59367 -1.06763 0.26697 +H 0.44054 0.47315 -0.59617 +H 2.96650 -0.60336 0.75186 +H 3.88201 -0.77900 -1.59739 +H 2.30797 -0.27580 -2.23006 +H 2.85764 -2.56175 -0.63438 +H 2.65854 1.92627 0.81365 +H 2.62476 1.93946 -0.94556 +H 6.75510 1.55306 -0.09899 + +17 +-1729.14 +C 1.12915 -0.29168 -0.07170 +C 2.64376 -0.16526 -0.07643 +C 3.10134 1.27873 0.02823 +O 2.31694 2.22170 0.12705 +C 4.56115 1.58492 0.01405 +C 5.54075 0.67397 -0.08323 +C 6.99292 1.03064 -0.09494 +H 0.83438 -1.34299 -0.14598 +H 0.68715 0.24801 -0.91586 +H 0.70250 0.11899 0.84944 +H 3.03167 -0.59088 -1.00793 +H 3.05042 -0.72437 0.77294 +H 4.78552 2.64544 0.09057 +H 5.32000 -0.38693 -0.15969 +H 7.15650 2.10884 -0.00079 +H 7.45054 0.69611 -1.03094 +H 7.50464 0.53436 0.73528 + +19 +-1868.74 +C 0.89773 0.59384 -0.72671 +C 2.34990 0.50672 -0.29259 +C 3.11419 1.79758 -0.54357 +O 2.59902 2.76352 -1.10642 +C 4.57366 1.81539 -0.09383 +C 5.45573 1.23109 -1.19074 +C 5.01447 3.23103 0.26790 +H 0.38130 -0.34909 -0.52214 +H 0.81927 0.80076 -1.79938 +H 0.37468 1.39369 -0.19189 +H 2.84576 -0.30200 -0.83837 +H 2.39443 0.28629 0.77885 +H 4.65504 1.19777 0.80862 +H 5.36576 1.80435 -2.11993 +H 5.17256 0.19757 -1.41510 +H 6.50793 1.23278 -0.88833 +H 4.98444 3.89660 -0.60209 +H 6.03723 3.23122 0.65863 +H 4.35847 3.65792 1.03393 + +17 +-1727.9 +C 1.35499 -0.01062 -0.12500 +C 2.83923 -0.27544 0.07014 +C 3.67847 0.98222 -0.09409 +O 3.17096 2.07295 -0.36067 +C 5.17240 0.89146 0.07367 +C 5.91896 2.18188 -0.10352 +C 5.79838 -0.26117 0.36212 +H 0.78323 -0.93543 0.00074 +H 1.15346 0.38223 -1.12736 +H 0.98652 0.72065 0.60245 +H 3.16555 -1.01488 -0.66854 +H 2.99624 -0.67426 1.07770 +H 5.76520 2.57884 -1.11245 +H 6.99731 2.05371 0.03982 +H 5.57674 2.92677 0.62259 +H 5.28216 -1.20523 0.49465 +H 6.87866 -0.29174 0.47656 + +15 +-1571.76 +C 2.39977 -0.56909 1.42864 +C 2.55401 -0.05863 0.00902 +C 2.97380 1.38930 0.00518 +O 2.18265 2.32379 0.04600 +C 4.39716 1.65322 0.00000 +C 5.56739 1.87011 0.00000 +C 6.98721 2.13326 0.00000 +H 2.07140 -1.61258 1.42534 +H 1.66112 0.02187 1.97971 +H 3.34691 -0.50948 1.97419 +H 1.60370 -0.14086 -0.53100 +H 3.28795 -0.65909 -0.54016 +H 7.18866 3.20880 -0.01320 +H 7.46975 1.69190 -0.87745 +H 7.46554 1.71439 0.89069 + +17 +-1748.27 +C 0.93511 -0.16162 -0.22945 +C 2.43703 0.04949 -0.03384 +C 3.20831 -0.75288 -1.00505 +C 3.83523 -1.41141 -1.79026 +C 2.83461 1.51592 -0.12707 +C 2.55052 2.24951 -1.41245 +C 3.42000 2.14892 0.90599 +H 0.35691 0.45355 0.46875 +H 0.66726 -1.20980 -0.05185 +H 0.61298 0.08326 -1.24800 +H 2.68312 -0.32405 0.96970 +H 4.39388 -1.99274 -2.48697 +H 1.47504 2.28105 -1.61122 +H 3.04945 1.76618 -2.25792 +H 2.90434 3.28585 -1.37700 +H 3.63569 1.63850 1.83996 +H 3.70597 3.19484 0.84488 + +17 +-1723.27 +C 1.29156 -0.56920 -0.03692 +C 2.78609 -0.30300 -0.03135 +C 3.11470 1.18010 0.01523 +O 2.24547 2.04753 0.11142 +C 4.59048 1.54635 -0.00298 +C 5.08997 1.68358 1.40324 +C 6.06149 0.93308 1.93806 +H 1.09617 -1.64497 -0.07996 +H 0.81172 -0.09909 -0.90166 +H 0.81787 -0.17146 0.86658 +H 3.23304 -0.72330 -0.93838 +H 3.24115 -0.78473 0.84015 +H 4.70435 2.49608 -0.53636 +H 5.14352 0.79110 -0.57131 +H 4.62113 2.45616 2.01194 +H 6.56670 0.15536 1.37335 +H 6.37871 1.08987 2.96549 + +15 +-1566.27 +C 1.41888 -0.55633 -0.18654 +C 2.86215 -0.08398 -0.16688 +C 2.98430 1.40897 0.10074 +O 1.99608 2.13361 0.23488 +C 4.38484 1.99053 0.12419 +C 5.21232 1.41336 1.19144 +C 5.89410 0.94591 2.06358 +H 1.37280 -1.63232 -0.38070 +H 0.84663 -0.04318 -0.96638 +H 0.92896 -0.36058 0.77309 +H 3.32893 -0.29545 -1.13465 +H 3.40465 -0.62910 0.61146 +H 4.30464 3.07459 0.26257 +H 4.83935 1.82273 -0.85795 +H 6.49809 0.53593 2.84025 + +19 +-1852.22 +C 0.98367 -0.12639 -0.28880 +C 2.46228 -0.11217 0.07705 +C 3.06916 1.29407 -0.00324 +O 2.38116 2.16343 0.88819 +C 4.54409 1.26636 0.31325 +C 5.18541 1.99260 1.24417 +C 6.65670 1.91866 1.49514 +H 0.59624 -1.14990 -0.25241 +H 0.82654 0.26015 -1.30097 +H 0.39438 0.47929 0.40721 +H 2.99994 -0.79360 -0.59325 +H 2.56422 -0.50795 1.09540 +H 2.94098 1.69343 -1.01556 +H 2.48171 1.78848 1.77911 +H 5.12902 0.58903 -0.30836 +H 4.63556 2.70209 1.85919 +H 7.15695 1.21432 0.82340 +H 6.84266 1.59955 2.52513 +H 7.10847 2.90503 1.35328 + +21 +-1993.9 +C 1.51900 -0.48557 -0.80438 +C 2.79378 -0.53193 0.03134 +C 3.61851 0.75812 -0.08716 +O 2.80082 1.86285 0.30790 +C 4.90498 0.75211 0.77046 +C 5.84343 -0.40346 0.41889 +C 5.65993 2.08041 0.62681 +H 0.98213 -1.43602 -0.72337 +H 1.75103 -0.31595 -1.86034 +H 0.84667 0.30825 -0.46599 +H 3.38268 -1.39493 -0.29414 +H 2.51133 -0.69726 1.07807 +H 3.88298 0.91882 -1.13931 +H 2.55645 1.73143 1.24015 +H 4.62319 0.65910 1.82780 +H 6.08399 -0.40786 -0.64967 +H 5.39951 -1.37044 0.67523 +H 6.78364 -0.32678 0.97621 +H 5.95394 2.25688 -0.41401 +H 6.56840 2.07997 1.23892 +H 5.04648 2.92558 0.95489 + +19 +-1851.04 +C 1.15417 -0.09876 -0.44746 +C 2.51184 -0.28967 0.21949 +C 3.38972 0.96800 0.12475 +O 2.72153 2.04168 0.78325 +C 4.78529 0.86840 0.71664 +C 5.64625 2.09054 0.51379 +C 5.27703 -0.20223 1.36532 +H 0.57055 -1.02270 -0.38316 +H 1.26990 0.15666 -1.50531 +H 0.57867 0.69509 0.03871 +H 3.01715 -1.14005 -0.25340 +H 2.33287 -0.54660 1.27113 +H 3.48519 1.24285 -0.93376 +H 2.77153 1.85637 1.73676 +H 5.73816 2.31863 -0.55238 +H 6.65829 1.95303 0.91073 +H 5.20990 2.95764 1.02085 +H 4.70038 -1.10594 1.52808 +H 6.29053 -0.20700 1.75832 + +17 +-1698.61 +C 0.94868 -0.02243 -0.03075 +C 2.47034 0.00666 0.03958 +C 3.02739 1.43282 0.00000 +O 2.55747 2.15819 1.13323 +C 4.47139 1.43282 0.00000 +C 5.66155 1.43282 0.00000 +C 7.10555 1.43282 0.00000 +H 0.59138 -1.05701 -0.02751 +H 0.59064 0.45715 -0.94686 +H 0.50053 0.49045 0.82550 +H 2.87651 -0.58008 -0.79415 +H 2.77919 -0.49334 0.96714 +H 2.65264 1.94779 -0.89126 +H 3.03144 1.80720 1.90625 +H 7.49961 2.45366 -0.01179 +H 7.49958 0.91212 -0.87817 +H 7.49953 0.93259 0.89001 + +19 +-1849.94 +C 3.31272 -1.20162 -0.78226 +C 2.61477 -0.19642 0.11908 +C 3.09278 1.24599 -0.08480 +O 2.30258 2.10602 0.74213 +C 4.58965 1.50377 0.17685 +C 5.06435 1.10370 1.55127 +C 5.53593 1.96722 2.46142 +H 2.86932 -2.19398 -0.65259 +H 4.37774 -1.28125 -0.54678 +H 3.21047 -0.92094 -1.83516 +H 2.72631 -0.49512 1.16833 +H 1.53477 -0.23639 -0.07449 +H 2.87722 1.53962 -1.11902 +H 2.57476 1.95031 1.66410 +H 4.78579 2.57309 0.02378 +H 5.19355 0.96665 -0.56363 +H 5.04078 0.04452 1.79825 +H 5.59735 3.03184 2.26073 +H 5.87971 1.62075 3.43147 + +17 +-1695.41 +C 1.22151 -0.37876 -0.02054 +C 2.72541 -0.17049 0.10712 +C 3.10356 1.31625 0.13362 +O 2.49384 1.95977 1.25501 +C 4.62182 1.56314 0.13260 +C 5.31140 0.95570 1.28745 +C 5.87629 0.46726 2.22619 +H 0.99241 -1.44799 -0.07104 +H 0.83533 0.09423 -0.92895 +H 0.68799 0.03841 0.83928 +H 3.22698 -0.66544 -0.73246 +H 3.05218 -0.66498 1.02910 +H 2.68910 1.79959 -0.75928 +H 2.87450 1.56455 2.05965 +H 4.80626 2.64408 0.15190 +H 5.05560 1.17364 -0.79559 +H 6.38318 0.03519 3.05979 + +19 +-1844.17 +C 1.07196 -0.85033 -0.69707 +C 1.97304 -0.36566 0.43067 +C 2.60253 0.97423 0.13021 +O 1.75004 2.01205 -0.20584 +C 0.95792 2.43823 0.90061 +C 3.93368 1.14881 0.08270 +C 4.63071 2.42531 -0.26229 +H 0.65791 -1.83386 -0.45226 +H 1.62830 -0.94145 -1.63647 +H 0.23244 -0.16641 -0.86240 +H 2.74892 -1.12193 0.60034 +H 1.39935 -0.30599 1.36162 +H 0.40945 3.33338 0.59446 +H 1.58719 2.69872 1.75801 +H 0.22523 1.67571 1.17993 +H 4.58700 0.30889 0.30622 +H 3.93964 3.24715 -0.47052 +H 5.25794 2.27710 -1.14689 +H 5.27635 2.72942 0.56769 + +19 +-1839.37 +C 2.82738 -0.73184 -1.42679 +C 2.58818 -0.15815 -0.03793 +C 3.15690 1.25587 0.15359 +O 2.79410 1.67176 1.47600 +C 2.79122 3.08540 1.63198 +C 4.65928 1.26933 0.05077 +C 5.35467 1.95588 -0.86475 +H 2.34499 -1.71032 -1.51642 +H 3.89408 -0.86882 -1.62722 +H 2.41091 -0.07719 -2.19843 +H 3.00235 -0.83897 0.71755 +H 1.50758 -0.13235 0.15507 +H 2.69444 1.92420 -0.58435 +H 2.51886 3.31374 2.66620 +H 2.04867 3.54121 0.96982 +H 3.78122 3.50772 1.43624 +H 5.19557 0.67914 0.79134 +H 4.86398 2.56346 -1.61890 +H 6.44016 1.92308 -0.87433 + +19 +-1902.2 +C 0.93096 0.30020 0.29167 +C 2.43182 0.24203 -0.00859 +C 2.68518 -0.63550 -1.25335 +C 4.14604 -0.89724 -1.51200 +C 4.70073 -2.11598 -1.53373 +C 2.95233 1.65154 -0.19113 +C 3.87885 2.21538 0.59446 +H 0.72774 0.92181 1.17148 +H 0.53782 -0.70191 0.49640 +H 0.36738 0.71607 -0.55204 +H 2.92456 -0.22462 0.85482 +H 2.25903 -0.15769 -2.14517 +H 2.15670 -1.59036 -1.13256 +H 4.77592 -0.03046 -1.70384 +H 4.11746 -3.01393 -1.35677 +H 5.76117 -2.23784 -1.73301 +H 2.54005 2.23043 -1.01593 +H 4.32247 1.68005 1.42814 +H 4.21579 3.23224 0.41538 + +17 +-1681.81 +C 0.97615 0.18092 -0.83408 +C 2.49855 0.21398 -0.77001 +C 3.02739 1.43282 0.00000 +O 2.52396 1.35514 1.34111 +C 2.67630 2.56860 2.06731 +C 4.47139 1.43282 0.00000 +C 5.66155 1.43282 0.00000 +H 0.64297 -0.67974 -1.42255 +H 0.58441 1.08720 -1.30498 +H 0.53721 0.09288 0.16465 +H 2.89803 0.21164 -1.79217 +H 2.83871 -0.71273 -0.28823 +H 2.64019 2.34198 -0.47691 +H 2.18246 2.44975 3.03525 +H 2.20534 3.40093 1.53760 +H 3.73409 2.78521 2.24902 +H 6.72711 1.42704 0.00524 + +19 +-1847.7 +C 1.65666 -0.21767 2.64703 +C 0.88934 -0.02714 1.35089 +C 1.82623 0.17862 0.16525 +O 1.02750 0.38829 -1.00073 +C 1.68427 0.60339 -2.17939 +C 3.00255 0.62353 -2.42168 +C 3.58413 0.87898 -3.77402 +H 0.96378 -0.37417 3.47971 +H 2.26642 0.66317 2.87416 +H 2.31916 -1.08741 2.58763 +H 0.21391 0.83153 1.44111 +H 0.24889 -0.89750 1.16566 +H 2.45351 -0.71139 0.03363 +H 2.46002 1.05562 0.34405 +H 0.94851 0.76829 -2.96066 +H 3.72250 0.45063 -1.62791 +H 2.81496 1.09097 -4.52319 +H 4.15488 0.00614 -4.10566 +H 4.26226 1.73708 -3.73054 + +21 +-1988.07 +C 1.95949 -1.22752 -1.58520 +C 2.96794 -0.18776 -1.13230 +C 2.32775 1.18400 -0.95768 +O 3.34970 2.10523 -0.58076 +C 2.86420 3.41457 -0.27225 +C 3.99724 4.15159 0.43299 +C 2.45488 4.16544 -1.53492 +H 2.44471 -2.20174 -1.70302 +H 1.51655 -0.95123 -2.54827 +H 1.15098 -1.33643 -0.85448 +H 3.78570 -0.12228 -1.85927 +H 3.42764 -0.50098 -0.18787 +H 1.55733 1.14500 -0.17839 +H 1.86948 1.50061 -1.90018 +H 2.01453 3.34086 0.41694 +H 4.88574 4.21144 -0.20614 +H 4.29785 3.61281 1.33872 +H 3.69956 5.16648 0.71580 +H 3.25252 4.13464 -2.28611 +H 2.21638 5.21120 -1.31607 +H 1.56952 3.71351 -1.99310 + +19 +-1850.72 +C 1.30972 -0.30172 2.11378 +C 2.01935 -0.86757 0.89666 +C 2.69790 0.22517 0.07631 +O 3.32518 -0.39323 -1.04743 +C 4.02270 0.40431 -1.92522 +C 4.59575 -0.36836 -3.07843 +C 4.20557 1.73104 -1.81615 +H 0.84133 -1.10669 2.68828 +H 0.52750 0.40420 1.81775 +H 2.01299 0.21984 2.77046 +H 1.30427 -1.41128 0.26725 +H 2.76634 -1.60662 1.21152 +H 3.44855 0.73186 0.69423 +H 1.94873 0.94806 -0.26762 +H 5.26626 -1.15191 -2.71110 +H 5.16624 0.26770 -3.76336 +H 3.79106 -0.84138 -3.65035 +H 3.80829 2.31971 -0.99828 +H 4.77496 2.27672 -2.56233 + +19 +-1839.91 +C -0.80863 0.85132 -1.34493 +C 0.00386 0.35985 -0.16050 +C 1.49269 0.61807 -0.35035 +O 2.18526 0.11395 0.78957 +C 3.59108 0.31553 0.68001 +C 4.22243 -0.24396 1.91449 +C 5.02234 0.44325 2.74100 +H -1.87445 0.66458 -1.17866 +H -0.51316 0.33508 -2.26429 +H -0.67184 1.92723 -1.49622 +H -0.16818 -0.71245 -0.01071 +H -0.34017 0.85181 0.75677 +H 1.68084 1.69384 -0.44704 +H 1.85389 0.10995 -1.25231 +H 3.80582 1.38458 0.56878 +H 3.97302 -0.21987 -0.19637 +H 3.99605 -1.28318 2.13739 +H 5.26846 1.48498 2.56459 +H 5.44005 -0.02993 3.62503 + +17 +-1681.63 +C 0.36604 -0.33082 1.43415 +C 1.63327 -0.44580 0.60626 +C 2.04752 0.89496 0.01372 +O 3.23758 0.69901 -0.74606 +C 3.69222 1.91444 -1.33630 +C 4.91430 1.64985 -2.10181 +C 5.91570 1.43174 -2.72878 +H 0.09586 -1.30575 1.85172 +H -0.47115 0.02055 0.82263 +H 0.50231 0.36869 2.26504 +H 1.48634 -1.17456 -0.19992 +H 2.44761 -0.84125 1.22520 +H 2.23821 1.61974 0.81377 +H 1.25564 1.28214 -0.63786 +H 3.89557 2.64972 -0.54981 +H 2.91535 2.31301 -1.99824 +H 6.80298 1.22765 -3.28176 + +19 +-1787.78 +C 0.51204 0.50425 0.28349 +C 1.93045 0.08842 -0.06346 +C 2.91595 1.23642 0.11336 +O 4.21647 0.77209 -0.24861 +C 5.20489 1.79642 -0.07700 +C 6.55045 1.23222 -0.51954 +O 6.48562 0.85852 -1.89497 +H -0.16999 -0.34434 0.17367 +H 0.16678 1.30517 -0.37762 +H 0.44870 0.85993 1.31649 +H 1.96967 -0.27626 -1.09715 +H 2.23534 -0.75661 0.56589 +H 2.92350 1.57080 1.15700 +H 2.63736 2.07836 -0.53046 +H 5.24802 2.09790 0.97468 +H 4.93597 2.65603 -0.70121 +H 6.80688 0.33638 0.05462 +H 7.34486 1.97400 -0.39953 +H 5.66383 0.33467 -1.97583 + +13 +-1390.9 +C 3.34844 -1.56415 -1.12024 +C 2.74954 -0.83163 -0.17335 +C 3.25453 0.46739 0.35215 +O 2.61896 1.01626 1.25126 +C 4.52624 1.05035 -0.20802 +C 4.86582 2.38689 0.38027 +O 5.40054 3.28100 -0.27208 +H 2.90484 -2.50442 -1.43792 +H 4.27306 -1.27480 -1.60673 +H 1.82326 -1.17064 0.28264 +H 4.42246 1.17088 -1.29166 +H 5.35365 0.37251 0.02219 +H 4.73078 2.49313 1.47040 + +15 +-1505.31 +C 1.33822 -0.38181 -0.81813 +C 2.29486 -0.07006 0.06639 +C 3.03557 1.22694 0.09940 +O 4.42296 0.92337 -0.01057 +C 5.21368 2.10475 -0.02648 +C 6.66318 1.70244 -0.14324 +O 7.58109 2.30977 0.40319 +H 0.84679 -1.34957 -0.78313 +H 1.03008 0.30852 -1.59698 +H 2.57235 -0.80019 0.82332 +H 2.84272 1.73400 1.05126 +H 2.73091 1.88271 -0.72438 +H 5.07162 2.67280 0.89831 +H 4.95864 2.71480 -0.89855 +H 6.87309 0.87937 -0.84750 + +17 +-1648.52 +C 0.71180 2.27579 0.28004 +C 2.19866 2.40096 0.18983 +C 3.01616 1.34660 0.06637 +O 4.37948 1.31705 -0.02352 +C 5.06617 2.57502 -0.02537 +C 6.56387 2.28725 -0.07897 +O 6.89616 1.60738 -1.28715 +H 0.36240 2.66358 1.24200 +H 0.37631 1.23771 0.18688 +H 0.24014 2.85832 -0.51775 +H 2.58579 3.41372 0.23229 +H 2.64320 0.32712 0.02735 +H 4.83766 3.13513 0.88890 +H 4.76733 3.14652 -0.91229 +H 6.86845 1.64874 0.75577 +H 7.13737 3.21756 -0.04244 +H 6.26955 0.86194 -1.35475 + +17 +-1746.46 +C 1.08245 -0.04371 0.52846 +C 2.52000 0.00000 0.00000 +C 2.63150 -0.60977 -1.41274 +C 2.31349 -2.08125 -1.45696 +C 1.33089 -2.61581 -2.19294 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +H 1.01662 0.41742 1.52080 +H 0.72154 -1.07280 0.62164 +H 0.39698 0.49860 -0.13294 +H 3.14403 -0.59039 0.68414 +H 3.65761 -0.48493 -1.78436 +H 1.98799 -0.05624 -2.10993 +H 2.93945 -2.73773 -0.85552 +H 0.68455 -2.00402 -2.81477 +H 1.15344 -3.68701 -2.18825 +H 3.75452 3.48791 0.00086 + +15 +-1541.05 +C -0.65232 0.54598 0.87201 +C 0.44068 -0.22689 0.21169 +C 1.63985 0.28946 -0.07838 +O 2.62606 -0.46787 -0.71070 +C 3.82406 0.16777 -0.92660 +C 4.75350 -0.76101 -1.64857 +O 4.11911 1.30993 -0.60032 +H -0.93640 0.06561 1.81293 +H -1.53141 0.57654 0.22129 +H -0.35451 1.57653 1.09111 +H 0.23007 -1.26314 -0.03923 +H 1.91643 1.31306 0.14207 +H 4.94185 -1.64813 -1.03962 +H 5.70586 -0.25159 -1.82605 +H 4.32411 -1.03826 -2.61454 + +15 +-1512.46 +C 0.02470 0.92850 -0.29883 +C 1.30342 0.23078 0.03701 +C 2.47455 0.52776 -0.54621 +O 3.70566 -0.02765 -0.33775 +C 3.79129 -1.07060 0.62773 +C 5.22390 -1.53860 0.64038 +O 5.83239 -1.84188 1.66397 +H -0.70030 0.20799 -0.68990 +H 0.16446 1.71395 -1.04839 +H -0.39677 1.38723 0.60091 +H 1.22732 -0.54215 0.79451 +H 2.56410 1.30113 -1.30268 +H 3.16603 -1.92112 0.33620 +H 3.52882 -0.70264 1.62522 +H 5.68072 -1.69689 -0.35172 + +17 +-1651.32 +C 1.72526 -1.33379 -0.38461 +C 3.13782 -0.83086 -0.29614 +C 4.18345 -1.66788 -0.39781 +O 3.20628 0.52969 -0.09492 +C 4.49884 1.12496 0.07220 +C 4.29099 2.61403 0.33169 +O 3.58563 2.80910 1.55747 +H 1.14207 -0.97198 0.46768 +H 1.67390 -2.42690 -0.38136 +H 1.25503 -0.97268 -1.30376 +H 4.02870 -2.73213 -0.55378 +H 5.21473 -1.34348 -0.33778 +H 5.09439 0.99124 -0.83705 +H 4.99993 0.67172 0.93499 +H 3.69995 3.07340 -0.46696 +H 5.25138 3.13162 0.40731 +H 2.80976 2.21799 1.51435 + +15 +-1539.55 +C 0.51431 -0.24749 0.06277 +C 1.96819 -0.52634 0.30265 +C 2.45220 -1.74465 0.57265 +O 2.83614 0.58493 0.36955 +C 2.92628 1.35945 -0.75934 +C 3.86289 2.50097 -0.49436 +O 2.35642 1.18079 -1.82701 +H 0.19593 0.63018 0.63461 +H -0.11217 -1.08893 0.37798 +H 0.31543 -0.06590 -0.99694 +H 1.81200 -2.62052 0.57793 +H 3.50535 -1.89176 0.78821 +H 4.84390 2.11667 -0.20348 +H 3.45239 3.14280 0.28903 +H 3.98045 3.09289 -1.40684 + +15 +-1515.29 +C 0.61044 -0.07926 0.10880 +C 2.08296 -0.36959 0.04498 +C 2.55515 -1.61656 0.20876 +O 2.83623 0.75772 -0.19417 +C 4.24610 0.60476 -0.31370 +C 4.81151 1.97820 -0.56715 +O 5.71339 2.20662 -1.37020 +H 0.40354 0.64674 0.90185 +H 0.01737 -0.97690 0.31235 +H 0.26860 0.34110 -0.84264 +H 1.87789 -2.44620 0.39154 +H 3.60756 -1.86783 0.16777 +H 4.50005 -0.04412 -1.15832 +H 4.67679 0.23430 0.62232 +H 4.43321 2.77727 0.09306 + +15 +-1520.67 +C 0.95351 0.05717 0.04000 +C 2.43776 -0.15331 0.00260 +C 2.88121 -1.56390 -0.19450 +O 2.08222 -2.48705 -0.30923 +C 3.32248 0.85471 0.12629 +C 4.81409 0.76858 0.10276 +O 5.25576 -0.09703 1.13257 +H 0.69324 1.11228 0.17530 +H 0.50788 -0.50204 0.86920 +H 0.49429 -0.27876 -0.89550 +H 3.96616 -1.74042 -0.24740 +H 2.93392 1.86514 0.24434 +H 5.25766 1.75566 0.26672 +H 5.17156 0.39680 -0.86231 +H 4.93684 0.26953 1.97542 + +13 +-1391.46 +C 1.10809 -0.05856 0.03879 +C 2.61176 -0.08127 0.04574 +C 3.20564 -1.44601 0.14148 +O 2.50112 -2.44916 0.21120 +C 3.32815 1.05344 -0.03042 +C 4.80233 1.20565 -0.03354 +O 5.59520 0.28134 0.05714 +H 0.71239 0.96033 -0.03016 +H 0.71316 -0.50264 0.95860 +H 0.71973 -0.62056 -0.81708 +H 4.29882 -1.52944 0.14577 +H 2.80998 2.00647 -0.10014 +H 5.14689 2.25063 -0.12536 + +15 +-1536.26 +C 0.86708 -0.31020 0.12508 +C 2.29874 0.04202 -0.25120 +C 2.76372 -0.86087 -1.36252 +O 3.65666 -1.69131 -1.21300 +C 2.37713 1.49601 -0.65564 +C 2.73305 2.48779 0.42073 +O 2.12830 1.86159 -1.80464 +H 0.51288 0.31091 0.95500 +H 0.78806 -1.36074 0.42621 +H 0.18323 -0.15589 -0.71815 +H 2.96210 -0.11983 0.60619 +H 2.23520 -0.76510 -2.32736 +H 1.99575 2.43988 1.22571 +H 2.73560 3.49891 0.00379 +H 3.73040 2.26500 0.80837 + +19 +-1789.35 +C 1.38522 -0.50094 1.77023 +C 1.82602 -0.87700 0.36035 +C 2.29272 -2.32864 0.32356 +O 0.69695 -0.68550 -0.49766 +C 1.04350 -0.60928 -1.88649 +C -0.24280 -0.40348 -2.68126 +O -0.87276 0.80985 -2.27500 +H 1.07408 0.54991 1.80362 +H 2.19281 -0.64502 2.49483 +H 0.51883 -1.09513 2.08511 +H 2.64211 -0.20898 0.06112 +H 1.44896 -3.01595 0.45753 +H 3.03900 -2.52903 1.09985 +H 2.74704 -2.57048 -0.64247 +H 1.53241 -1.53165 -2.21241 +H 1.71582 0.24289 -2.03505 +H -0.94821 -1.21942 -2.49860 +H -0.03453 -0.34425 -3.75312 +H -0.88536 0.77380 -1.29876 + +19 +-1799.1 +C 0.99299 0.00074 -0.02400 +C 2.52221 -0.04549 0.05824 +C 2.94705 -0.84157 1.29333 +O 3.01370 -0.74651 -1.08942 +C 3.09625 1.38712 0.06054 +C 4.62304 1.46754 0.05270 +O 5.16282 0.86950 -1.11702 +H 0.66445 0.53136 -0.92491 +H 0.55763 0.49904 0.84838 +H 0.57523 -1.01016 -0.09261 +H 2.66291 -0.33137 2.21943 +H 4.02759 -1.01886 1.30573 +H 2.48285 -1.83492 1.29173 +H 2.62049 -0.33219 -1.88014 +H 2.71414 1.93992 0.92750 +H 2.73881 1.90100 -0.84200 +H 5.06304 0.98709 0.93080 +H 4.93600 2.51627 0.06133 +H 4.77002 -0.02658 -1.17828 + +17 +-1746.83 +C 0.84057 0.02711 0.21837 +C 2.29917 0.15648 -0.23399 +C 2.60598 -0.73501 -1.45228 +C 2.52380 -2.17111 -1.13361 +C 2.45384 -3.34310 -0.88167 +C 2.58767 1.60430 -0.56863 +C 3.50955 2.34991 0.05418 +H 0.63087 0.69721 1.05999 +H 0.61727 -0.99200 0.55046 +H 0.14550 0.27754 -0.59114 +H 2.93746 -0.15712 0.60358 +H 3.61748 -0.51956 -1.82039 +H 1.91835 -0.50368 -2.27549 +H 2.38942 -4.38343 -0.65953 +H 1.99977 2.05656 -1.36608 +H 4.12194 1.95041 0.85674 +H 3.66967 3.38593 -0.22911 + +17 +-1665.78 +C 0.96321 -0.20237 -0.16237 +C 2.45507 -0.25694 0.18698 +C 2.64047 -0.97582 1.52539 +O 3.12419 -1.02548 -0.81712 +C 3.03897 1.15961 0.19930 +C 4.49912 1.16431 0.57184 +O 4.97488 1.94595 1.39100 +H 0.80507 0.28347 -1.13217 +H 0.39168 0.34544 0.59412 +H 0.54606 -1.21204 -0.25096 +H 2.17962 -0.41965 2.34838 +H 3.70034 -1.12898 1.75665 +H 2.19308 -1.97629 1.49233 +H 2.76215 -0.78449 -1.68832 +H 2.49798 1.79993 0.90520 +H 2.97294 1.60821 -0.79882 +H 5.14847 0.47275 0.00781 + +17 +-1686.22 +C 0.98775 -2.14832 -0.73886 +C 1.49475 -0.87003 -0.07940 +C 2.88349 -0.51370 -0.59582 +O 0.62283 0.22641 -0.41431 +C -0.50554 0.34438 0.33807 +C -1.30750 1.52083 -0.12808 +O -0.82726 -0.38611 1.26400 +H -0.00456 -2.41537 -0.36264 +H 1.66403 -2.98699 -0.54786 +H 0.88733 -2.01591 -1.82152 +H 1.54962 -0.99569 1.00911 +H 2.86702 -0.33140 -1.67601 +H 3.60354 -1.30975 -0.38458 +H 3.23831 0.41071 -0.12688 +H -2.25235 1.55567 0.42169 +H -1.53277 1.41912 -1.19274 +H -0.75451 2.44399 0.06211 + +17 +-1653.82 +C 0.96092 -1.08132 0.66203 +C 2.09273 -0.79178 -0.31912 +C 2.71627 -2.09557 -0.80505 +O 1.60176 -0.10677 -1.47568 +C 1.33418 1.27185 -1.24686 +C 0.95021 1.89793 -2.56544 +O 1.29454 3.02606 -2.90789 +H 0.56396 -0.15527 1.08917 +H 1.30392 -1.71057 1.48923 +H 0.12615 -1.58194 0.15944 +H 2.87211 -0.19240 0.16698 +H 1.98327 -2.70489 -1.34539 +H 3.11591 -2.68210 0.02786 +H 3.53147 -1.88870 -1.50697 +H 2.22272 1.77858 -0.85733 +H 0.48949 1.38988 -0.56315 +H 0.24089 1.31532 -3.17879 + +19 +-1792.51 +C 1.14016 -0.43869 0.53527 +C 2.42197 -0.19724 -0.27009 +C 2.64508 -1.31971 -1.29102 +O 1.67387 -1.28497 -2.33022 +C 2.36040 1.20352 -0.91621 +C 3.59608 1.57822 -1.72720 +O 4.75695 1.47626 -0.91399 +H 1.04235 0.30446 1.33408 +H 1.15523 -1.42832 1.00277 +H 0.24692 -0.37202 -0.09382 +H 3.25897 -0.22383 0.43845 +H 2.60477 -2.30378 -0.81120 +H 3.63156 -1.23228 -1.75570 +H 0.82372 -1.55565 -1.94261 +H 2.24240 1.94077 -0.11115 +H 1.47445 1.29012 -1.55713 +H 3.51000 2.61180 -2.07683 +H 3.71679 0.93174 -2.60081 +H 5.51082 1.74988 -1.46395 + +17 +-1650.21 +C 1.08465 0.06245 -0.11804 +C 2.57804 -0.12625 -0.01483 +C 3.02945 -1.56120 -0.06948 +O 2.52835 -2.25244 1.06496 +C 3.39118 0.94469 0.09384 +C 4.88116 0.97807 0.19952 +O 5.38612 1.69750 -0.91376 +H 0.79915 1.11996 -0.12176 +H 0.57760 -0.41257 0.72775 +H 0.70931 -0.38321 -1.04536 +H 4.11454 -1.67885 -0.08096 +H 2.64256 -2.04836 -0.97069 +H 2.74050 -1.70887 1.84296 +H 2.93920 1.93705 0.11733 +H 5.35102 -0.00661 0.21562 +H 5.17728 1.50545 1.11135 +H 5.02369 1.27599 -1.71152 + +15 +-1525.39 +C 1.09042 -0.05519 -0.04537 +C 2.59290 0.02133 -0.03231 +C 3.29130 -1.31231 -0.07353 +O 3.97811 -1.52523 1.14817 +C 3.21408 1.21614 0.00976 +C 4.68397 1.41109 0.06068 +O 5.49245 0.50078 0.19366 +H 0.62364 0.93517 -0.01121 +H 0.73134 -0.62122 0.82066 +H 0.74361 -0.55347 -0.95693 +H 3.99118 -1.37963 -0.91416 +H 2.57168 -2.12936 -0.19328 +H 4.78439 -0.97051 1.08093 +H 2.64390 2.14044 0.02597 +H 5.00538 2.46390 -0.01439 + +17 +-1671.11 +C 0.91102 -0.41197 0.09157 +C 2.32985 0.01799 -0.26582 +C 2.83166 -0.77436 -1.47503 +O 4.20683 -0.49604 -1.71728 +C 2.38526 1.51812 -0.54858 +C 1.97617 2.45266 0.56249 +O 2.78589 1.96418 -1.62655 +H 0.57513 0.06017 1.02086 +H 0.85378 -1.49613 0.23633 +H 0.20153 -0.13299 -0.69581 +H 3.00288 -0.16653 0.58046 +H 2.26396 -0.54748 -2.38426 +H 2.74895 -1.84968 -1.28748 +H 4.23835 0.42437 -2.05156 +H 0.89574 2.40672 0.71044 +H 2.25133 3.47699 0.29683 +H 2.49917 2.18190 1.48248 + +17 +-1661.81 +C 1.19027 -0.35079 0.30616 +C 2.54390 0.00922 -0.30985 +C 2.76358 -0.80870 -1.59360 +O 4.11020 -0.71651 -2.03268 +C 2.60411 1.52181 -0.56457 +C 3.98265 1.96257 -0.97195 +O 4.29453 2.13534 -2.14839 +H 1.02978 0.19609 1.24045 +H 1.13834 -1.42011 0.53342 +H 0.36830 -0.10829 -0.37537 +H 3.33640 -0.25168 0.40449 +H 2.09828 -0.48699 -2.40227 +H 2.56512 -1.86820 -1.40145 +H 4.20528 0.10671 -2.55480 +H 2.34344 2.08044 0.34132 +H 1.89368 1.81788 -1.34488 +H 4.72768 2.04405 -0.16378 + +17 +-1670.74 +C 2.35892 -1.07192 0.97088 +C 2.52752 -0.11687 -0.19409 +C 3.02316 1.22874 0.29095 +O 2.28795 1.98327 0.93222 +C 4.47335 1.56607 0.00786 +C 4.82505 2.97104 0.46993 +O 4.82316 3.03907 1.89091 +H 2.00644 -2.04586 0.61897 +H 1.63285 -0.68570 1.69347 +H 3.30688 -1.21805 1.49856 +H 1.57670 0.03511 -0.71606 +H 3.23510 -0.52662 -0.92237 +H 4.63477 1.48618 -1.07185 +H 5.09367 0.82751 0.52706 +H 4.12971 3.72201 0.08005 +H 5.83170 3.23216 0.13010 +H 3.88668 2.95334 2.16339 + +17 +-1672.59 +C 1.01104 0.05331 -0.28715 +C 2.51647 -0.07450 -0.13768 +C 3.21845 1.27114 -0.15079 +O 2.61432 2.34321 -0.23952 +C 4.74600 1.25280 -0.04069 +C 5.37623 1.01748 -1.40141 +O 5.21521 2.49766 0.46655 +H 0.53929 -0.93279 -0.24841 +H 0.75079 0.52035 -1.24244 +H 0.58591 0.66756 0.51316 +H 2.91307 -0.68452 -0.95497 +H 2.74834 -0.56762 0.81232 +H 5.04433 0.47523 0.66904 +H 5.09455 1.81016 -2.10427 +H 5.06969 0.05864 -1.83080 +H 6.46886 1.03477 -1.32642 +H 4.58441 3.17584 0.14814 + +15 +-1589.94 +C 0.99078 -0.00940 0.07814 +C 2.52000 0.00000 0.00000 +C 2.98652 -0.76946 -1.24993 +C 4.43255 -1.05643 -1.22574 +C 5.61004 -1.29193 -1.21043 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +H 0.63957 0.51902 0.97199 +H 0.60893 -1.03491 0.12591 +H 0.54112 0.47950 -0.79398 +H 2.89901 -0.51314 0.89387 +H 2.73939 -0.20913 -2.16097 +H 2.45066 -1.72526 -1.31276 +H 6.65593 -1.49641 -1.19669 +H 3.75925 3.48613 -0.00021 + +15 +-1540.99 +C 2.01461 -0.83324 0.11229 +C 3.42424 -0.27037 0.06611 +C 3.43398 1.24088 0.04553 +O 2.43544 1.94963 0.06221 +C 4.80571 1.89829 0.00257 +C 4.82849 3.39809 0.00291 +O 5.81205 1.20159 -0.03100 +H 2.04116 -1.92717 0.13299 +H 1.43783 -0.52136 -0.76492 +H 1.48136 -0.48678 1.00394 +H 3.93027 -0.63367 -0.83437 +H 3.97854 -0.60894 0.94762 +H 4.31856 3.77723 -0.88625 +H 5.86549 3.74585 -0.01366 +H 4.34900 3.77664 0.90917 + +15 +-1536.12 +C 1.08617 -0.26423 0.10388 +C 2.57876 -0.01076 -0.00324 +C 2.93209 1.46192 0.10866 +O 2.07773 2.34191 0.20559 +C 4.39808 1.79947 0.03150 +C 4.73132 3.09174 0.71468 +O 5.69741 3.21455 1.46368 +H 0.87546 -1.33633 0.03611 +H 0.54198 0.24286 -0.70000 +H 0.69235 0.10207 1.05803 +H 2.94742 -0.37926 -0.96648 +H 3.09536 -0.54773 0.79905 +H 4.68072 1.87725 -1.02167 +H 4.97873 1.00150 0.50312 +H 4.11436 3.96539 0.44140 + +19 +-1796.86 +C 1.06287 -0.23240 -0.30507 +C 2.56558 -0.15448 -0.06982 +C 3.08968 1.28502 -0.12145 +O 2.45604 2.07283 0.88776 +C 4.61045 1.33238 0.07656 +C 5.16608 2.75212 -0.01637 +O 4.69886 3.55454 1.05911 +H 0.73255 -1.27561 -0.28642 +H 0.79709 0.19064 -1.27869 +H 0.50980 0.30849 0.46880 +H 3.07718 -0.76370 -0.82430 +H 2.78143 -0.59571 0.91130 +H 2.83535 1.73230 -1.08951 +H 2.54198 1.59344 1.73268 +H 5.10095 0.70532 -0.67663 +H 4.85421 0.93031 1.06823 +H 4.88293 3.22966 -0.95977 +H 6.25880 2.72957 0.03774 +H 3.72093 3.47373 1.05739 + +19 +-1798.07 +C 1.02750 -0.13739 0.00874 +C 2.55093 -0.13205 0.02504 +C 3.12705 1.29034 0.07903 +O 2.68962 1.93975 1.27820 +C 4.66904 1.28444 0.03830 +C 5.24832 2.69063 -0.08362 +O 5.18079 0.68082 1.23248 +H 0.65558 -1.16386 -0.06811 +H 0.64337 0.42778 -0.84589 +H 0.61822 0.30014 0.92414 +H 2.91814 -0.64590 -0.87140 +H 2.88331 -0.71101 0.89554 +H 2.74345 1.86902 -0.76868 +H 2.80815 1.30014 2.00293 +H 5.01591 0.68330 -0.80962 +H 4.96758 3.31557 0.77069 +H 4.90867 3.17942 -1.00141 +H 6.34271 2.64944 -0.09445 +H 5.07487 1.33726 1.94423 + +17 +-1672.1 +C 2.71355 -0.61929 1.85557 +C 2.89806 -0.31575 0.37248 +C 3.26851 1.13965 0.08151 +O 2.29044 2.00874 0.64589 +C 4.66591 1.49509 0.59500 +C 5.84377 1.00640 -0.20271 +O 4.80993 2.15372 1.62871 +H 2.43673 -1.66924 1.99038 +H 1.91797 -0.00776 2.29169 +H 3.63448 -0.43981 2.41681 +H 1.95069 -0.54415 -0.13209 +H 3.65525 -0.99200 -0.04007 +H 3.25724 1.31391 -1.00078 +H 2.65171 2.29824 1.50887 +H 5.91180 -0.08165 -0.14132 +H 6.76345 1.44363 0.19738 +H 5.73701 1.32097 -1.24444 + +17 +-1662.49 +C 1.01027 -0.09063 -0.06467 +C 2.52955 -0.00602 0.01012 +C 3.02581 1.43245 0.19872 +O 2.50629 1.97164 1.41530 +C 4.54838 1.48966 0.25166 +C 5.00480 2.91810 0.13341 +O 5.92031 3.26634 -0.60769 +H 0.69857 -1.12753 -0.22229 +H 0.62637 0.50974 -0.89498 +H 0.54544 0.26249 0.86049 +H 2.95538 -0.42928 -0.90757 +H 2.86649 -0.63087 0.84720 +H 2.65326 2.06045 -0.61798 +H 2.57303 1.29199 2.10935 +H 4.99320 0.91930 -0.57111 +H 4.92716 1.10167 1.20453 +H 4.52539 3.64174 0.81498 + +17 +-1651.55 +C 2.58549 -0.47258 -1.76251 +C 3.10904 -0.41589 -0.33561 +C 3.72841 0.93694 0.02373 +O 4.03680 0.90274 1.42009 +C 4.36896 2.18640 1.94162 +C 4.99537 1.15563 -0.78830 +O 5.16684 2.11842 -1.53207 +H 2.11436 -1.44264 -1.95242 +H 3.39274 -0.34597 -2.49093 +H 1.83722 0.30716 -1.93767 +H 3.84169 -1.21883 -0.18456 +H 2.28487 -0.63004 0.35643 +H 3.01286 1.74233 -0.18201 +H 4.48565 2.09287 3.02424 +H 3.57235 2.90766 1.73848 +H 5.31633 2.53813 1.52313 +H 5.78118 0.39067 -0.66149 + +17 +-1683.47 +C 0.41536 -0.61916 -0.00544 +C 1.92645 -0.56991 0.13556 +C 2.47764 0.82098 -0.16332 +O 3.90830 0.82064 -0.04412 +C 4.39495 1.03374 1.20910 +C 5.89311 1.02249 1.18317 +O 3.72491 1.21990 2.21459 +H 0.04775 -1.62594 0.21304 +H 0.10804 -0.35777 -1.02235 +H -0.06480 0.07633 0.68925 +H 2.38890 -1.29892 -0.54031 +H 2.21132 -0.87691 1.14894 +H 2.02866 1.58556 0.48213 +H 2.24529 1.10083 -1.19721 +H 6.25143 0.09399 0.73029 +H 6.27345 1.07260 2.20794 +H 6.25983 1.88864 0.62661 + +17 +-1651.98 +C 0.82125 -0.35519 0.09369 +C 2.31989 -0.12103 0.03245 +C 2.66166 1.36322 0.03884 +O 4.08234 1.49694 -0.00246 +C 4.47661 2.86346 -0.04553 +C 5.98404 2.92470 -0.07808 +O 6.61708 3.72857 -0.75904 +H 0.60368 -1.42777 0.08140 +H 0.31677 0.10360 -0.76278 +H 0.39566 0.06708 1.00973 +H 2.73291 -0.58837 -0.86944 +H 2.80922 -0.61592 0.87969 +H 2.27896 1.83781 0.94989 +H 2.21980 1.85721 -0.83430 +H 4.13328 3.38172 0.85514 +H 4.07846 3.34683 -0.94326 +H 6.50146 2.26194 0.63607 + +19 +-1781.97 +C -0.66627 5.03967 -0.10986 +C -0.12851 4.08485 0.94066 +C 0.45850 2.82467 0.31557 +O 0.96692 2.00618 1.36670 +C 1.54818 0.80654 0.87109 +O 2.73672 1.03337 0.12058 +C 3.77341 1.57695 0.92825 +H -1.08538 5.93048 0.36741 +H -1.45575 4.56727 -0.70224 +H 0.12876 5.36094 -0.78967 +H -0.92810 3.80931 1.63897 +H 0.63772 4.58727 1.54266 +H -0.31666 2.27881 -0.23444 +H 1.26615 3.09194 -0.37512 +H 0.83020 0.27923 0.23329 +H 1.76820 0.15046 1.72056 +H 4.67560 1.65603 0.31658 +H 3.98606 0.92475 1.77964 +H 3.50593 2.57879 1.27664 + +17 +-1762.72 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.04016 0.00000 0.00000 +C 5.78608 1.12071 0.00103 +C 5.23345 2.52225 0.00285 +C 7.28887 1.04652 0.00075 +H 0.60619 1.02096 0.01167 +H 0.60591 -0.52045 0.87828 +H 0.60591 -0.50024 -0.88995 +H 5.52519 -0.97254 -0.00118 +H 4.14142 2.56086 0.00056 +H 5.58163 3.06435 -0.88385 +H 5.57791 3.06070 0.89291 +H 7.65379 0.01331 0.00179 +H 7.69307 1.54286 0.88839 +H 7.69244 1.54066 -0.88890 + +17 +-1656.28 +C 0.97911 -0.16702 0.19908 +C 2.47543 0.02678 0.03318 +C 2.90029 1.47158 0.23014 +O 2.11705 2.35438 0.58154 +C 4.37794 1.77524 -0.00028 +O 4.82606 1.45730 -1.30895 +C 4.37991 2.40366 -2.27446 +H 0.71281 -1.21839 0.05507 +H 0.42364 0.43023 -0.53141 +H 0.65053 0.13544 1.19871 +H 2.77057 -0.28830 -0.97281 +H 3.01064 -0.58768 0.76452 +H 4.95117 1.17087 0.71066 +H 4.58026 2.82692 0.23309 +H 4.77270 2.10675 -3.25085 +H 4.75798 3.40275 -2.03656 +H 3.28728 2.41627 -2.33070 + +19 +-1787.98 +C 1.75652 -1.76907 -0.78005 +C 2.84047 -0.93422 -0.11096 +C 2.78974 0.53224 -0.53776 +O 1.53849 1.10120 -0.13788 +C 3.92281 1.34404 0.10126 +O 3.79885 2.70087 -0.34840 +C 4.81517 3.52623 0.20705 +H 1.84093 -2.81529 -0.46912 +H 1.84962 -1.73053 -1.87001 +H 0.75668 -1.41742 -0.50683 +H 3.82060 -1.36010 -0.35676 +H 2.70889 -1.01089 0.97513 +H 2.84453 0.61751 -1.62944 +H 1.64203 2.06264 -0.28314 +H 4.89879 0.94441 -0.19522 +H 3.83199 1.32856 1.19363 +H 4.66958 4.54564 -0.16021 +H 5.80397 3.17871 -0.10739 +H 4.74752 3.53513 1.29925 + +19 +-1781.76 +C 1.46099 -1.08774 -0.52880 +C 1.18068 0.13352 0.33616 +C 2.33796 0.44508 1.29477 +O 2.18954 1.72362 1.91551 +C 1.04609 1.84464 2.74855 +O 2.46051 -0.61176 2.24652 +C 3.68150 -0.53501 2.96985 +H 0.62427 -1.26588 -1.21128 +H 1.59474 -1.98528 0.08239 +H 2.36344 -0.94219 -1.13024 +H 0.26164 -0.06025 0.90234 +H 0.98517 1.00227 -0.30368 +H 3.25999 0.49559 0.70202 +H 1.10672 2.80657 3.26623 +H 1.01374 1.05350 3.50329 +H 0.12760 1.84308 2.15521 +H 3.71496 -1.37139 3.67362 +H 3.74164 0.39716 3.53964 +H 4.53670 -0.61910 2.29197 + +17 +-1648.38 +C 0.92690 -0.46192 0.19072 +C 2.31387 -0.31406 -0.42617 +C 2.51583 -1.35051 -1.53902 +O 3.84015 -1.25021 -2.06690 +O 2.43694 0.97891 -1.04348 +C 2.85561 2.04325 -0.30123 +C 3.20072 2.10202 0.99034 +H 0.76196 0.28672 0.97091 +H 0.79540 -1.45437 0.63155 +H 0.14707 -0.30722 -0.56260 +H 3.10373 -0.46731 0.31791 +H 1.82026 -1.18559 -2.36881 +H 2.38185 -2.36863 -1.16188 +H 3.97942 -0.30205 -2.25367 +H 2.88325 2.92604 -0.93277 +H 3.18417 1.24751 1.65383 +H 3.51794 3.04681 1.41987 + +15 +-1538.25 +C 2.29401 -1.42012 1.27775 +C 2.62204 -1.09718 -0.16933 +C 2.74899 0.39106 -0.40274 +O 2.83596 1.23445 0.48140 +O 2.77169 0.62261 -1.75737 +C 2.86727 1.95649 -2.15244 +C 2.93645 2.29565 -3.44218 +H 2.17159 -2.49941 1.40977 +H 1.36583 -0.92863 1.58891 +H 3.09196 -1.08215 1.94728 +H 1.82089 -1.48421 -0.80851 +H 3.56636 -1.57376 -0.45256 +H 2.87472 2.68194 -1.34868 +H 2.92427 1.54219 -4.22188 +H 3.00627 3.33665 -3.73798 + +19 +-1838.66 +C 2.19449 4.56097 -0.81985 +C 3.30762 3.88683 -0.04349 +O 3.87374 2.86422 -0.85831 +C 4.94447 2.16047 -0.20121 +C 5.91981 1.48348 -1.12755 +C 6.32415 2.73288 -0.39399 +C 7.31545 2.67429 0.71629 +H 1.73983 5.36402 -0.23260 +H 1.41852 3.83652 -1.08827 +H 2.57650 4.98047 -1.75666 +H 2.91032 3.44567 0.87670 +H 4.07952 4.62018 0.21516 +H 4.71831 1.64078 0.72498 +H 5.73617 1.55585 -2.19301 +H 6.33617 0.53403 -0.81343 +H 6.41540 3.64752 -0.96965 +H 7.27521 1.72258 1.25460 +H 7.12407 3.47923 1.43202 +H 8.32790 2.80110 0.32292 + +19 +-1849.57 +C 3.06111 -1.18773 -0.44877 +C 2.44092 0.08476 0.10825 +O 2.00892 -0.15120 1.44366 +C 3.41909 1.22293 0.11310 +C 3.48950 2.17904 -1.05397 +C 2.92158 2.64166 0.26291 +C 3.67189 3.61279 1.10824 +H 3.39647 -1.04683 -1.48093 +H 2.33846 -2.01008 -0.42098 +H 3.92216 -1.50250 0.15156 +H 1.55111 0.33795 -0.47899 +H 2.80322 -0.29175 1.98615 +H 4.35204 0.96204 0.60117 +H 2.79963 2.04672 -1.88037 +H 4.46697 2.54033 -1.35382 +H 1.85013 2.80195 0.32544 +H 4.75438 3.46231 1.04640 +H 3.37267 3.50831 2.15543 +H 3.45151 4.63625 0.79050 + +17 +-1634.74 +C 1.32348 3.12899 0.46898 +C 2.76721 2.82139 0.80946 +O 3.37504 2.19267 -0.31792 +C 4.74252 1.81287 -0.06776 +C 5.60147 1.68929 -1.29542 +C 5.79261 2.85156 -0.36790 +O 6.96497 2.83077 0.46162 +H 0.82070 3.61812 1.30883 +H 0.78204 2.21050 0.21965 +H 1.26415 3.78232 -0.40773 +H 2.81419 2.15085 1.67390 +H 3.30299 3.74760 1.04424 +H 4.93134 1.10611 0.73350 +H 5.13927 1.88301 -2.25680 +H 6.35008 0.90760 -1.31714 +H 5.44894 3.82214 -0.71118 +H 7.29087 1.92927 0.62400 + +15 +-1520.96 +C 0.89699 0.30830 -0.14300 +C 2.26882 0.23786 -0.74873 +O 2.53317 -0.42864 -1.74173 +C 3.30538 1.07197 -0.09280 +C 4.34052 1.79853 -0.91847 +C 3.24988 2.57077 -0.24391 +O 3.63967 3.31435 0.91828 +H 0.34891 1.14592 -0.58164 +H 0.96577 0.43914 0.94041 +H 0.36314 -0.62499 -0.34292 +H 3.64466 0.67990 0.86026 +H 4.30025 1.69048 -1.99701 +H 5.34554 1.86092 -0.51859 +H 2.47643 2.99515 -0.87706 +H 4.05375 4.16029 0.67152 + +17 +-1648.42 +C 3.01955 -1.25959 -0.38437 +C 2.40950 0.06070 0.06106 +O 1.84013 -0.10446 1.35520 +C 3.43252 1.15442 0.11362 +C 3.57367 2.12691 -1.03018 +C 2.99438 2.58451 0.27739 +O 3.86034 3.39633 1.08080 +H 3.46223 -1.17566 -1.38179 +H 2.25914 -2.04743 -0.40021 +H 3.80037 -1.58767 0.31129 +H 1.59099 0.32395 -0.61862 +H 2.57370 -0.15352 1.99170 +H 4.33396 0.85717 0.63881 +H 2.90203 2.04074 -1.87583 +H 4.57312 2.45615 -1.28983 +H 1.92677 2.77936 0.32506 +H 3.69055 4.34221 0.92997 + +15 +-1619.03 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.04016 0.00000 0.00000 +C 5.74029 1.05287 0.44449 +C 7.18420 1.08731 0.45904 +C 7.88322 2.13832 0.90275 +H 0.60600 1.02088 0.01190 +H 0.60594 -0.52069 0.87816 +H 0.60592 -0.50011 -0.89003 +H 5.54258 -0.88676 -0.37437 +H 5.21487 1.93119 0.81530 +H 7.71977 0.21426 0.09046 +H 7.40231 3.03489 1.28126 +H 8.96870 2.12103 0.89545 + +19 +-1840.87 +C 1.19362 1.12586 1.48908 +C 2.68059 0.84288 1.44871 +O 3.26554 1.62804 0.41453 +C 4.69121 1.48465 0.24852 +C 5.32718 2.39289 -0.83243 +C 6.53479 2.55976 0.10841 +C 5.58638 2.22516 1.27378 +H 0.70462 0.53484 2.26833 +H 0.73016 0.89241 0.52499 +H 1.00863 2.18750 1.68243 +H 2.85783 -0.21824 1.24238 +H 3.13986 1.10096 2.40911 +H 4.97110 0.43088 0.11517 +H 4.77468 3.32136 -1.01824 +H 5.54351 1.91019 -1.78879 +H 7.32120 1.81255 -0.04806 +H 6.98618 3.55451 0.13198 +H 6.01665 1.60248 2.06227 +H 5.11254 3.10205 1.72981 + +17 +-1699.06 +C 1.37457 2.88956 0.00161 +C 2.63175 2.49835 -0.20600 +O 3.16872 1.43492 0.46820 +C 4.53770 1.18122 0.09242 +C 5.61830 2.12221 0.69052 +C 6.51761 0.88329 0.85114 +C 5.23030 0.03915 0.88075 +H 0.95443 3.73183 -0.53617 +H 0.74312 2.37078 0.71550 +H 3.28505 2.99505 -0.91101 +H 4.64215 1.03326 -0.99274 +H 5.33015 2.59010 1.63907 +H 6.00188 2.89207 0.01581 +H 7.15416 0.68509 -0.01866 +H 7.12875 0.85187 1.75631 +H 5.29084 -0.92294 0.36513 +H 4.82462 -0.12074 1.88657 + +17 +-1719.24 +C 0.81125 0.24093 -0.08021 +C 2.27506 0.06113 0.23338 +O 2.68256 -1.04507 0.61155 +C 3.20676 1.28741 0.08707 +C 2.62209 2.72194 0.21325 +C 3.93927 3.12880 0.89972 +C 4.09544 1.65270 1.30894 +H 0.70109 0.74998 -1.04101 +H 0.33304 0.81823 0.71413 +H 0.32655 -0.73705 -0.15208 +H 3.81168 1.18575 -0.82691 +H 1.74782 2.80740 0.86843 +H 2.40904 3.23042 -0.73078 +H 4.71051 3.47783 0.20411 +H 3.84752 3.84370 1.72074 +H 5.11722 1.26414 1.28525 +H 3.64606 1.41261 2.28012 + +19 +-1847.5 +C 2.33475 -0.48037 -1.42725 +C 2.48361 0.03457 -0.00349 +O 3.18029 -0.93621 0.77286 +C 3.26628 1.33904 0.02321 +C 2.54201 2.60736 -0.50856 +C 3.25747 3.39568 0.60674 +C 3.33734 2.07134 1.39195 +H 1.77716 0.22451 -2.05145 +H 1.81348 -1.44344 -1.43333 +H 3.31375 -0.64687 -1.89103 +H 1.49249 0.16265 0.44474 +H 4.04756 -1.08587 0.35872 +H 4.26556 1.22314 -0.42393 +H 1.45102 2.58750 -0.40019 +H 2.79196 2.90281 -1.53090 +H 4.23494 3.79235 0.30948 +H 2.67531 4.19286 1.07511 +H 4.25504 1.91634 1.96540 +H 2.47518 1.89801 2.04675 + +19 +-1849.25 +C 2.39289 -1.43669 -0.47068 +C 1.84287 -0.07390 -0.07431 +O 0.94544 -0.21821 1.02269 +C 2.92177 0.93749 0.28459 +C 3.92648 0.51331 1.32835 +C 3.41695 1.85865 -0.81362 +C 2.52603 2.40110 0.26647 +H 3.11267 -1.35234 -1.29026 +H 1.57691 -2.09591 -0.78592 +H 2.88147 -1.93494 0.37320 +H 1.24539 0.30621 -0.91158 +H 1.44374 -0.60077 1.76236 +H 4.60857 1.33037 1.58959 +H 4.54004 -0.31578 0.96212 +H 3.42728 0.19806 2.24955 +H 2.99927 1.75989 -1.80975 +H 4.45818 2.16242 -0.81033 +H 2.96200 3.06972 1.00033 +H 1.50277 2.65387 0.00821 + +19 +-1840.7 +C 3.00107 3.60953 2.43703 +C 4.28089 3.14220 1.77240 +O 4.00237 1.93897 1.05810 +C 5.13029 1.39949 0.33652 +C 6.12291 0.65917 1.17725 +C 4.77527 0.83199 -1.01393 +C 5.55468 2.11221 -0.92089 +H 3.16806 4.53287 2.99815 +H 2.62052 2.84408 3.12068 +H 2.22071 3.78610 1.68934 +H 5.04461 2.95555 2.53369 +H 4.64297 3.91167 1.08260 +H 6.91677 0.21126 0.56981 +H 5.62651 -0.14505 1.72925 +H 6.59930 1.32892 1.89989 +H 3.73876 0.88768 -1.32784 +H 5.29239 -0.05603 -1.35779 +H 6.60163 2.08979 -1.19796 +H 5.04395 3.02677 -1.19602 + +15 +-1517. +C 1.20291 0.03933 1.14739 +C 2.04051 0.33191 -0.07212 +O 1.76327 -0.21421 -1.14884 +C 3.22487 1.32521 0.09008 +C 3.14109 2.66113 -0.65934 +C 3.48929 3.28771 0.68519 +O 3.27774 2.03065 1.37061 +H 1.84009 -0.35265 1.94409 +H 0.44518 -0.71171 0.90450 +H 0.70083 0.95313 1.47493 +H 4.18189 0.81059 -0.07239 +H 2.14702 2.92176 -1.03396 +H 3.88422 2.80235 -1.44793 +H 4.52329 3.62832 0.79305 +H 2.80088 4.06248 1.03254 + +17 +-1649.39 +C 2.29216 -0.52912 -1.51556 +C 2.56894 0.05035 -0.13931 +O 3.33397 -0.89595 0.60864 +C 3.36093 1.35064 -0.24948 +C 2.59165 2.62559 -0.61910 +C 3.18160 3.19110 0.66907 +O 3.64831 1.88197 1.08039 +H 1.70010 0.15888 -2.12731 +H 1.75211 -1.47814 -1.43100 +H 3.22657 -0.74289 -2.04711 +H 1.62593 0.20829 0.39549 +H 3.65630 -0.40957 1.39292 +H 4.30133 1.22929 -0.80407 +H 1.50218 2.53639 -0.61303 +H 2.92025 3.11815 -1.53681 +H 4.01733 3.88611 0.54026 +H 2.45560 3.60448 1.37455 + +17 +-1649.24 +C 2.74802 -1.60611 -0.65038 +C 2.02967 -0.33005 -0.24236 +O 1.17249 -0.61660 0.85962 +C 2.97897 0.77883 0.13916 +C 3.94138 0.53806 1.26318 +C 3.27097 1.88319 -0.85329 +O 2.33270 2.06352 0.21687 +H 3.44649 -1.42445 -1.47335 +H 2.02405 -2.36579 -0.96531 +H 3.30437 -2.03867 0.18858 +H 1.38849 -0.01282 -1.07337 +H 0.80318 0.24178 1.13749 +H 4.45077 1.46040 1.56365 +H 4.71034 -0.17997 0.96234 +H 3.42486 0.14397 2.14388 +H 2.87553 1.80714 -1.85892 +H 4.21397 2.41258 -0.78647 + +17 +-1635.13 +C 1.04258 0.49950 -1.08284 +C 2.55193 0.55801 -1.19538 +O 3.06850 1.22183 -0.04559 +C 4.50765 1.36376 0.00179 +C 5.14568 2.46445 -0.85652 +O 5.89453 2.97096 0.27678 +C 5.07800 2.17433 1.17336 +H 0.60570 -0.00359 -1.94997 +H 0.62184 1.50829 -1.01029 +H 0.74385 -0.03596 -0.17575 +H 2.84200 1.10856 -2.09624 +H 2.96596 -0.45427 -1.24668 +H 5.00378 0.39116 -0.10495 +H 4.46054 3.22194 -1.24990 +H 5.80394 2.10897 -1.65388 +H 5.68740 1.60498 1.88045 +H 4.36135 2.79743 1.71741 + +13 +-1458.78 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.04016 0.00000 0.00000 +C 5.69718 1.13799 0.00000 +C 7.10318 1.13799 0.00000 +C 8.29334 1.13799 0.00000 +H 0.60600 1.02088 0.01169 +H 0.60593 -0.52053 0.87825 +H 0.60593 -0.50028 -0.88994 +H 5.55227 -0.95753 -0.00000 +H 5.18390 2.09499 0.00000 +H 9.35758 1.13824 -0.00000 + +15 +-1492.98 +C 3.57117 4.19852 2.29562 +C 3.94277 3.38817 1.30501 +O 4.36698 2.11079 1.55344 +C 4.70760 1.39433 0.34678 +C 6.09033 1.64593 -0.27121 +O 6.39011 0.22877 -0.28912 +C 5.23722 -0.03172 0.54890 +H 3.23041 5.20791 2.09642 +H 3.59885 3.86326 3.32726 +H 3.92272 3.69438 0.26750 +H 3.88986 1.41380 -0.38646 +H 6.80295 2.19448 0.35227 +H 6.07796 2.06925 -1.27943 +H 4.60639 -0.82425 0.13685 +H 5.53631 -0.28955 1.56963 + +15 +-1514.82 +C 0.77760 0.22217 0.10534 +C 2.23570 0.07363 0.46159 +O 2.61381 -0.94491 1.05428 +C 3.19827 1.21077 0.08855 +C 2.69032 2.65065 -0.01797 +O 3.76499 3.13270 0.82362 +C 4.08362 1.77269 1.20664 +H 0.30524 0.93926 0.78129 +H 0.27513 -0.74403 0.20151 +H 0.68422 0.55651 -0.93059 +H 3.79331 0.92877 -0.79115 +H 1.71824 2.86982 0.43359 +H 2.73394 3.08492 -1.02108 +H 5.15146 1.56053 1.10716 +H 3.75868 1.56618 2.23122 + +17 +-1643.94 +C 2.34510 -0.50922 -1.40946 +C 2.48195 0.02457 0.00902 +O 3.18243 -0.93183 0.80432 +C 3.25242 1.33079 0.02595 +C 2.52244 2.57233 -0.50170 +O 2.85619 3.31733 0.69495 +C 3.25577 2.09248 1.35877 +H 1.78161 0.18160 -2.04345 +H 1.83562 -1.47843 -1.40612 +H 3.32762 -0.66843 -1.86759 +H 1.48660 0.14692 0.45008 +H 4.00339 -1.17322 0.34042 +H 4.26246 1.23272 -0.39408 +H 1.43748 2.48900 -0.62068 +H 2.95921 3.02305 -1.39709 +H 4.23449 2.18874 1.83619 +H 2.51032 1.78722 2.09948 + +17 +-1647.82 +C 3.09054 -1.23881 -0.26701 +C 2.40378 0.03952 0.19151 +O 1.68089 -0.21630 1.39340 +C 3.38866 1.13680 0.44644 +O 3.75182 1.90487 -0.71132 +C 2.98457 2.58047 0.29445 +C 3.71417 3.66166 1.00551 +H 3.63775 -1.08188 -1.20195 +H 2.35515 -2.03641 -0.41741 +H 3.79963 -1.59897 0.48730 +H 1.67257 0.34417 -0.56512 +H 2.29917 -0.60273 2.03580 +H 4.16685 0.87795 1.15172 +H 1.95295 2.82535 0.07857 +H 4.76636 3.40760 1.17263 +H 3.25109 3.84976 1.97953 +H 3.67597 4.58827 0.42504 + +17 +-1650.97 +C 2.91660 -1.15981 -0.52808 +C 2.28586 0.02961 0.18316 +O 1.95188 -0.35729 1.51686 +C 3.22672 1.20851 0.25212 +O 4.28536 1.07396 1.21991 +C 3.57201 1.99460 -0.98400 +C 2.70012 2.61007 0.07354 +H 3.16560 -0.91909 -1.56641 +H 2.23350 -2.01612 -0.52052 +H 3.83437 -1.48265 -0.02319 +H 1.35388 0.30181 -0.32364 +H 2.79893 -0.59039 1.93789 +H 4.01497 1.46571 2.06976 +H 3.10837 1.71791 -1.92340 +H 4.58876 2.35735 -1.08338 +H 3.12506 3.40410 0.67626 +H 1.64743 2.74257 -0.14857 + +19 +-1839.45 +C 1.14143 1.14047 0.75306 +C 2.53062 0.85691 0.22216 +O 3.34304 2.00449 0.45176 +C 4.64965 1.84388 -0.09452 +C 5.42753 3.08853 0.18594 +C 6.39877 3.63803 -0.82861 +C 5.11361 4.36647 -0.54874 +H 0.48432 0.27766 0.60890 +H 0.70410 2.00655 0.24535 +H 1.17727 1.38210 1.82076 +H 2.48014 0.64331 -0.85186 +H 2.96224 -0.00701 0.73964 +H 4.57570 1.66000 -1.17242 +H 5.14542 0.98668 0.37518 +H 5.67989 3.17226 1.23762 +H 6.49586 3.13959 -1.78589 +H 7.31924 4.07838 -0.46305 +H 5.15918 5.29262 0.01223 +H 4.33116 4.34405 -1.29993 + +17 +-1698.72 +C 2.21433 -0.02663 -0.42427 +C 2.19273 1.29809 -0.22573 +O 3.23737 2.16063 -0.05435 +C 4.55587 1.62018 -0.14289 +C 5.53500 2.74186 0.03860 +C 6.21923 2.96528 1.36340 +C 7.00639 2.44618 0.19184 +H 1.28085 -0.56885 -0.54172 +H 3.12764 -0.60517 -0.47198 +H 1.26199 1.85271 -0.17418 +H 4.70951 1.17755 -1.13498 +H 4.70182 0.85223 0.62722 +H 5.26414 3.61068 -0.55084 +H 6.01291 2.28240 2.17900 +H 6.38775 3.98847 1.67796 +H 7.70757 3.12094 -0.28688 +H 7.33083 1.41256 0.21400 + +17 +-1721.47 +C 0.81923 -0.00869 -0.11663 +C 2.29556 -0.29446 -0.03388 +O 2.72915 -1.43253 -0.21079 +C 3.18919 0.89888 0.26046 +C 4.64575 0.55739 0.38901 +C 5.60659 0.82782 -0.74063 +C 5.66424 1.66279 0.50838 +H 0.49371 0.51802 0.78354 +H 0.26370 -0.94969 -0.18750 +H 0.61223 0.59680 -1.00318 +H 2.85138 1.33745 1.20640 +H 3.03303 1.63805 -0.53368 +H 4.80971 -0.32746 0.99666 +H 5.23579 1.29303 -1.64647 +H 6.39963 0.10750 -0.90966 +H 6.49962 1.50885 1.18277 +H 5.32946 2.69163 0.44704 + +19 +-1848.09 +C 1.16946 -0.43277 -0.22069 +C 2.66377 -0.30392 -0.48870 +O 2.84620 0.00050 -1.87192 +C 3.29440 0.78696 0.38758 +C 4.78678 0.84880 0.21948 +C 5.65792 1.29949 1.36352 +C 5.68323 -0.13767 0.92115 +H 0.97199 -0.68778 0.82490 +H 0.73406 -1.20988 -0.85799 +H 0.64598 0.49938 -0.45979 +H 3.14891 -1.26694 -0.30055 +H 2.45865 0.87721 -2.03935 +H 3.04043 0.60565 1.43921 +H 2.88536 1.76774 0.11655 +H 5.07132 1.15873 -0.78092 +H 5.19663 1.52448 2.31854 +H 6.51924 1.91648 1.13299 +H 6.55771 -0.49065 0.38499 +H 5.23495 -0.87956 1.57139 + +17 +-1634.43 +C 5.22399 4.05538 2.30618 +C 4.98588 3.33516 0.99334 +O 6.23276 3.20671 0.31336 +C 6.07329 2.57099 -0.95448 +C 7.39253 2.56685 -1.64838 +C 8.27996 1.35268 -1.65565 +O 7.46372 1.69537 -2.78499 +H 4.28783 4.18189 2.85644 +H 5.66599 5.04128 2.12951 +H 5.92882 3.49688 2.93029 +H 4.28505 3.91109 0.37867 +H 4.56476 2.34146 1.18299 +H 5.35172 3.13196 -1.55896 +H 5.69681 1.55310 -0.80680 +H 7.83679 3.54959 -1.73481 +H 7.99161 0.48826 -1.07085 +H 9.34875 1.49999 -1.74867 + +15 +-1615.69 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.04016 0.00000 0.00000 +C 5.68527 -1.13193 -0.32275 +C 5.78905 1.19882 0.34179 +C 5.27161 2.38882 0.68113 +H 0.60615 1.02092 0.01318 +H 0.60598 -0.52175 0.87753 +H 0.60596 -0.49899 -0.89066 +H 5.14173 -2.03640 -0.58063 +H 6.76821 -1.19347 -0.34031 +H 6.87444 1.11321 0.31734 +H 4.20188 2.56642 0.73181 +H 5.92303 3.22399 0.91923 + +21 +-2065.25 +C 0.97032 0.00738 0.01901 +C 2.50115 0.00061 -0.00032 +C 2.98427 0.11637 -1.45635 +C 3.07341 1.13079 0.86705 +C 4.48175 0.66325 1.20267 +C 4.35218 -0.84410 1.38673 +C 3.07148 -1.26701 0.66242 +H 0.58321 -0.07318 1.04094 +H 0.56516 -0.83272 -0.55568 +H 0.57548 0.93447 -0.41194 +H 4.07527 0.07414 -1.53425 +H 2.65478 1.06037 -1.90392 +H 2.58225 -0.70005 -2.06691 +H 2.49735 1.24011 1.79457 +H 3.07620 2.10074 0.35965 +H 5.16665 0.88414 0.37552 +H 4.87777 1.15515 2.09661 +H 5.23084 -1.36609 0.99547 +H 4.27387 -1.09132 2.45183 +H 3.27240 -2.06213 -0.06429 +H 2.36910 -1.68048 1.39718 + +15 +-1493.27 +C 4.45816 3.70073 1.43146 +C 5.71833 3.64900 0.98593 +O 6.23252 2.95298 -0.07015 +C 5.32930 2.14131 -0.82449 +C 6.08751 1.53926 -1.96067 +C 6.84874 0.25133 -1.79927 +O 5.56544 0.29538 -2.44326 +H 4.21514 4.31392 2.29401 +H 3.64196 3.15614 0.97295 +H 6.51585 4.20758 1.46553 +H 4.51855 2.75708 -1.23182 +H 4.90636 1.36032 -0.18006 +H 6.43165 2.26745 -2.68144 +H 6.90552 -0.20201 -0.81798 +H 7.71679 0.08934 -2.42515 + +15 +-1517.44 +C 1.03547 -0.18653 -0.36023 +C 2.51934 -0.31353 -0.13635 +O 3.08511 -1.40187 -0.23852 +C 3.26088 0.96928 0.18078 +C 4.72053 0.76055 0.42640 +C 5.75381 1.06323 -0.62680 +O 5.48459 1.97485 0.44915 +H 0.58531 0.38655 0.45577 +H 0.57805 -1.17982 -0.37726 +H 0.85159 0.31265 -1.31504 +H 2.81136 1.40258 1.08135 +H 3.10132 1.66463 -0.65179 +H 4.93717 0.01432 1.18032 +H 5.42978 1.34937 -1.61864 +H 6.68822 0.51682 -0.59695 + +17 +-1645. +C 3.94165 -0.64080 -1.47666 +C 3.04749 -0.35660 -0.27895 +O 3.26680 -1.35584 0.71488 +C 3.23209 1.04452 0.32075 +C 4.65306 1.35665 0.69251 +C 5.00686 1.88674 2.05800 +O 5.20356 0.50867 1.70966 +H 3.80817 0.11078 -2.26095 +H 3.70689 -1.62553 -1.89625 +H 4.99909 -0.67477 -1.19220 +H 2.00324 -0.45778 -0.59405 +H 4.09914 -1.12780 1.17438 +H 2.59286 1.13526 1.20824 +H 2.89215 1.79821 -0.39979 +H 5.28173 1.61402 -0.14950 +H 4.21429 2.11651 2.75870 +H 5.88927 2.50654 2.15614 + +15 +-1564.26 +C 0.87148 0.77763 0.11993 +C 2.17146 0.57812 -0.10540 +O 3.11736 1.50463 0.25025 +C 4.44230 1.23645 0.00933 +C 5.40577 2.10859 0.32438 +C 6.80550 1.85258 0.08465 +C 7.77003 2.72617 0.39608 +H 0.13528 0.03537 -0.16780 +H 0.52235 1.68748 0.59669 +H 2.54540 -0.31889 -0.57878 +H 4.64096 0.27685 -0.44749 +H 5.12922 3.05540 0.78240 +H 7.07971 0.90315 -0.37020 +H 7.55487 3.68770 0.85096 +H 8.81098 2.49076 0.19762 + +13 +-1405.85 +C 0.97690 -0.19910 -0.07110 +C 2.30595 -0.09216 -0.10828 +O 2.93906 1.12202 -0.04296 +C 4.31043 1.15850 -0.04892 +C 4.99456 2.30626 0.00000 +C 6.40056 2.30626 0.00000 +C 7.59072 2.30626 0.00000 +H 0.49248 -1.16706 -0.12396 +H 0.34961 0.68425 0.01365 +H 2.95078 -0.95657 -0.19183 +H 4.79663 0.19285 -0.09158 +H 4.46843 3.25422 0.04387 +H 8.65592 2.30765 0.00010 + +15 +-1562.73 +C 3.16445 -0.41113 0.02321 +C 4.35267 0.07274 -0.34370 +O 4.76158 1.33700 0.00331 +C 5.86730 1.91224 -0.60406 +C 6.14918 1.78999 -1.91120 +C 6.67021 2.75999 0.25811 +C 6.48008 2.93747 1.57342 +H 2.86383 -1.41654 -0.24834 +H 2.47274 0.19337 0.60023 +H 5.07391 -0.50438 -0.90588 +H 5.51774 1.20966 -2.57490 +H 7.00377 2.28488 -2.36100 +H 7.49522 3.29229 -0.21203 +H 5.68073 2.43929 2.11307 +H 7.13026 3.59402 2.14164 + +13 +-1401.02 +C 0.87183 2.24641 0.09082 +C 2.16563 2.18596 -0.22774 +O 2.95310 1.12362 0.13905 +C 4.33754 1.16827 0.00000 +C 5.00912 0.01302 -0.07391 +C 5.04054 2.38590 0.00000 +C 5.63562 3.41661 0.00000 +H 0.26002 3.08517 -0.22167 +H 0.40344 1.45880 0.67176 +H 2.65507 2.94965 -0.81602 +H 4.47926 -0.93315 -0.05123 +H 6.08985 -0.01714 -0.16065 +H 6.16859 4.33869 0.00344 + +15 +-1545.23 +C 2.93592 -0.87837 0.50723 +C 2.54140 0.38707 0.68731 +O 3.22211 1.54531 0.44305 +C 4.54288 1.42643 -0.09377 +C 5.10580 2.82950 -0.30329 +C 6.44913 2.78834 -0.89807 +C 7.54505 2.75483 -1.38832 +H 2.26406 -1.69464 0.75399 +H 3.91131 -1.14647 0.12052 +H 1.55786 0.62752 1.07835 +H 4.50815 0.89391 -1.05279 +H 5.18127 0.87142 0.60548 +H 5.13187 3.36040 0.65578 +H 4.42715 3.40494 -0.94427 +H 8.51651 2.72648 -1.82533 + +15 +-1588.32 +C 1.14292 -0.47706 0.05209 +C 2.63445 -0.26754 0.04452 +O 3.41449 -1.21435 0.11417 +C 3.11464 1.14182 -0.00814 +C 4.42759 1.40963 -0.01166 +C 4.95214 2.75445 -0.05627 +C 6.26286 3.02125 -0.05937 +H 0.63023 0.34544 -0.45287 +H 0.79289 -0.55060 1.08413 +H 0.90675 -1.39901 -0.48635 +H 2.36389 1.92156 -0.03861 +H 5.14716 0.59229 0.02168 +H 4.24595 3.58227 -0.08748 +H 7.01251 2.23615 -0.02884 +H 6.61837 4.04701 -0.09334 + +13 +-1428.68 +C 3.04101 -1.35925 0.07562 +C 2.36350 -0.01518 0.03907 +O 1.13723 0.08689 0.02385 +C 3.17980 1.22712 0.02331 +C 4.51804 1.25054 0.00000 +C 5.22104 2.46817 0.00000 +C 5.81612 3.49888 0.00000 +H 3.67131 -1.44042 0.96492 +H 3.63047 -1.50847 -0.83281 +H 2.28089 -2.14519 0.12516 +H 2.59618 2.14337 0.03419 +H 5.10898 0.34102 -0.01337 +H 6.34696 4.42271 -0.00010 + +13 +-1455.32 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.04016 0.00000 0.00000 +C 5.70464 -1.16425 0.00000 +C 5.77363 1.22279 0.00000 +C 6.38622 2.25600 0.00000 +H 0.60598 1.02087 0.01168 +H 0.60598 -0.52056 0.87825 +H 0.60598 -0.50032 -0.88993 +H 5.18121 -2.11510 0.00000 +H 6.78976 -1.19737 0.00000 +H 6.92450 3.17487 0.00000 + +15 +-1580.85 +C 2.99939 -1.13057 0.60879 +C 2.32865 0.17486 0.25781 +O 1.10899 0.22799 0.10373 +C 3.19867 1.39925 0.09843 +C 2.57612 2.59014 0.11542 +C 4.62575 1.26659 -0.13586 +C 5.57290 2.05842 0.38564 +H 3.70024 -0.98993 1.43712 +H 3.51370 -1.53561 -0.26677 +H 2.24042 -1.84994 0.93368 +H 1.50200 2.66782 0.26453 +H 3.11126 3.52212 -0.03068 +H 4.93181 0.44858 -0.78592 +H 5.33785 2.88622 1.04789 +H 6.62094 1.88893 0.15718 + +13 +-1424.39 +C 0.96212 -0.04095 -0.27631 +C 2.46923 -0.04851 -0.21092 +O 3.08764 -1.10849 -0.32905 +C 3.20400 1.25054 0.00000 +C 2.55238 2.40969 0.18697 +C 4.61000 1.25054 0.00000 +C 5.80016 1.25054 0.00000 +H 0.62142 0.60439 -1.09032 +H 0.54414 0.28263 0.68044 +H 0.60454 -1.05565 -0.47909 +H 1.47226 2.49241 0.20231 +H 3.10058 3.33679 0.33688 +H 6.86515 1.23558 -0.00183 + +19 +-1867.81 +C 2.32556 -0.75590 1.29674 +C 2.48441 -0.00902 -0.00641 +O 2.05707 -0.50634 -1.05090 +C 3.21472 1.34774 0.00869 +C 2.93026 2.09614 -1.30502 +C 2.73312 2.21595 1.17826 +C 4.72278 1.09416 0.12476 +H 3.28625 -0.83937 1.80875 +H 1.96034 -1.76714 1.09287 +H 1.59758 -0.24623 1.93187 +H 3.28717 1.53056 -2.17356 +H 3.42449 3.07403 -1.32156 +H 1.85498 2.26049 -1.44070 +H 2.99761 1.77597 2.14611 +H 1.64383 2.33523 1.15816 +H 3.18265 3.21479 1.14232 +H 4.97916 0.60927 1.07283 +H 5.28801 2.03124 0.06942 +H 5.07585 0.43908 -0.68003 + +13 +-1427.72 +C 0.97705 0.02404 -0.00606 +C 2.47444 -0.04073 0.00134 +O 3.10223 -1.09205 0.00542 +C 3.18500 1.21763 0.00000 +C 3.78008 2.24834 0.00000 +C 4.48308 3.46597 0.00000 +C 3.85025 4.64377 -0.00004 +H 0.62244 1.05890 0.01270 +H 0.59092 -0.49356 0.87678 +H 0.60105 -0.45909 -0.91251 +H 5.56906 3.43279 0.00005 +H 2.76694 4.71473 -0.00007 +H 4.41275 5.57198 -0.00002 + +11 +-1259.44 +C 0.96633 -0.03131 -0.00613 +C 2.46469 -0.10067 0.00139 +O 3.08912 -1.15421 0.00578 +C 3.17829 1.15361 0.00020 +C 3.77097 2.19778 -0.00034 +C 4.52578 3.53045 -0.00059 +C 5.11706 4.57433 -0.00075 +H 0.61627 1.00491 0.00901 +H 0.57864 -0.54377 0.87844 +H 0.58875 -0.51542 -0.91074 +H 5.64518 5.49944 -0.00071 + +17 +-1724.24 +C 0.27381 -0.05057 1.05869 +C 1.67426 -0.58631 0.90830 +O 1.93824 -1.75511 1.18571 +C 2.71510 0.39683 0.40743 +C 4.09970 -0.23787 0.29776 +C 5.11415 0.75233 -0.20173 +C 6.18368 1.14601 0.50049 +H 0.26321 0.73927 1.81349 +H -0.39650 -0.85422 1.37562 +H -0.07475 0.33925 0.09902 +H 2.74145 1.24320 1.10324 +H 2.38795 0.76267 -0.57269 +H 4.06795 -1.08656 -0.39650 +H 4.40020 -0.64407 1.27192 +H 4.96509 1.14853 -1.20416 +H 6.38275 0.76745 1.49794 +H 6.89061 1.85646 0.08377 + +15 +-1568.98 +C 1.32278 -0.83832 -0.05282 +C 2.82251 -0.71161 0.01474 +O 3.54026 -1.70679 0.09934 +C 3.37776 0.69687 -0.03420 +C 4.89960 0.71053 0.03991 +C 5.41439 2.08823 -0.00669 +C 5.83864 3.21007 -0.04424 +H 0.87059 -0.28986 0.77716 +H 1.03761 -1.89123 0.02416 +H 0.96479 -0.44292 -1.00651 +H 2.95189 1.25913 0.80517 +H 3.03868 1.16353 -0.96651 +H 5.32210 0.13313 -0.79113 +H 5.23589 0.22486 0.96379 +H 6.22044 4.20430 -0.07727 + +17 +-1704.46 +C 0.72242 0.18742 -0.04994 +C 2.24968 0.05758 -0.04720 +O 2.60541 -0.77413 1.05516 +C 2.71186 -0.58676 -1.33537 +C 3.39231 -1.73586 -1.45845 +C 2.88830 1.42174 0.11045 +C 3.80120 1.79038 1.02252 +H 0.36022 0.79389 -0.88809 +H 0.36494 0.64538 0.88059 +H 0.24602 -0.79884 -0.10890 +H 2.29835 -0.31851 1.85541 +H 2.45960 -0.05117 -2.24909 +H 3.67870 -2.31817 -0.58715 +H 3.68101 -2.11470 -2.43381 +H 2.57321 2.17159 -0.61427 +H 4.19427 1.09446 1.75723 +H 4.20018 2.80008 1.03105 + +15 +-1545.88 +C 1.00196 -0.03680 0.18776 +C 2.52000 0.00000 0.00000 +O 3.10830 -0.69778 1.09779 +C 2.90636 -0.77825 -1.23423 +C 3.41105 -0.32529 -2.39248 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +H 0.47579 0.46622 -0.63187 +H 0.71013 0.45192 1.12566 +H 0.63452 -1.06817 0.25235 +H 3.06347 -0.10054 1.86259 +H 2.75533 -1.85392 -1.14580 +H 3.60200 0.72752 -2.57234 +H 3.65149 -1.01598 -3.19514 +H 3.76133 3.48535 -0.00441 + +13 +-1385.08 +C 0.98940 -0.02559 0.01654 +C 2.52000 0.00000 0.00000 +O 2.97231 -0.65051 1.18731 +C 3.01807 -0.77083 -1.15570 +C 3.42723 -1.39697 -2.09667 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +H 0.56185 0.44706 -0.87576 +H 0.59413 0.49476 0.89776 +H 0.61264 -1.05456 0.06912 +H 2.78443 -0.04585 1.92316 +H 3.79786 -1.95267 -2.92676 +H 3.76332 3.48476 -0.00644 + +19 +-1898.54 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.07816 0.00000 0.00000 +C 5.59382 -0.71096 1.26064 +C 5.59893 -0.73496 -1.24390 +C 5.59645 1.44618 -0.01160 +H 0.60603 1.02088 0.01168 +H 0.60603 -0.52056 0.87827 +H 0.60603 -0.50032 -0.88995 +H 5.24510 -0.21078 2.17250 +H 6.68937 -0.72741 1.28799 +H 5.24339 -1.74936 1.30549 +H 5.25111 -0.25516 -2.16680 +H 5.25270 -1.77543 -1.26774 +H 6.69484 -0.74803 -1.26775 +H 5.25409 1.98611 -0.90271 +H 6.69202 1.47557 -0.00444 +H 5.24223 2.00474 0.86319 + +19 +-1853.67 +C 2.19693 -0.63424 1.45416 +C 2.67707 -0.19302 0.07817 +O 1.59011 -0.26735 -0.84187 +C 3.17720 1.22384 0.09376 +C 4.45282 1.65230 0.00572 +C 5.66164 0.76273 -0.09435 +C 4.76962 3.12558 0.00674 +H 3.01210 -0.62087 2.18386 +H 1.78871 -1.64938 1.40573 +H 1.38984 0.00974 1.82052 +H 3.43316 -0.89340 -0.28475 +H 0.88575 0.31543 -0.51415 +H 2.39558 1.97711 0.17932 +H 5.43315 -0.29761 0.03068 +H 6.38531 1.02461 0.68493 +H 6.14347 0.89122 -1.06881 +H 3.86890 3.74536 0.06700 +H 5.29954 3.39913 -0.91159 +H 5.40382 3.37668 0.86316 + +17 +-1711.81 +C 4.19026 -0.96901 -0.47360 +C 2.93414 -0.21868 -0.04499 +O 2.50965 -0.73351 1.21379 +C 3.05837 1.27294 0.10564 +C 4.16029 2.01235 -0.08534 +C 4.18699 3.44486 0.08648 +C 5.29670 4.17163 -0.09173 +H 4.53271 -0.64680 -1.46202 +H 3.99465 -2.04613 -0.51006 +H 5.00454 -0.82853 0.24646 +H 2.13700 -0.42923 -0.76635 +H 3.17503 -0.46188 1.86943 +H 2.12976 1.76515 0.39784 +H 5.09438 1.54148 -0.38136 +H 3.26572 3.94619 0.37450 +H 6.24271 3.72191 -0.37772 +H 5.28087 5.24674 0.04821 + +15 +-1553.05 +C 0.86231 -0.21280 -0.10469 +C 2.36032 -0.02714 0.09441 +O 3.05673 -0.76877 -0.89942 +C 2.76120 1.41208 -0.02193 +C 3.38370 2.09244 0.95193 +C 3.73397 3.45911 0.79085 +C 4.03195 4.61440 0.65869 +H 0.28720 0.32991 0.65238 +H 0.60046 -1.27499 -0.04596 +H 0.54623 0.13149 -1.09626 +H 2.64649 -0.44045 1.06798 +H 2.87569 -0.35687 -1.76045 +H 2.52068 1.91792 -0.95411 +H 3.64088 1.61240 1.89169 +H 4.29778 5.63909 0.54096 + +17 +-1708.51 +C 1.01344 -0.06792 -0.46152 +C 2.51600 0.16325 -0.30638 +O 3.14114 -0.44050 -1.44352 +C 2.97769 1.61485 -0.17389 +C 2.15069 2.67043 -0.30667 +C 4.38190 1.88990 0.13456 +C 5.35840 0.99013 0.29923 +H 0.45014 0.34475 0.38075 +H 0.80321 -1.14180 -0.52017 +H 0.63751 0.36684 -1.39434 +H 2.83755 -0.39504 0.58135 +H 3.38853 0.27993 -2.04805 +H 1.09441 2.56021 -0.52745 +H 2.49959 3.69368 -0.19821 +H 4.65787 2.93967 0.23977 +H 5.19951 -0.08007 0.21185 +H 6.37019 1.31419 0.52512 + +15 +-1552.63 +C 1.08688 -0.15578 0.27974 +C 2.54674 0.00202 -0.14063 +O 2.71114 -0.64147 -1.40729 +C 2.99304 1.45638 -0.19203 +C 3.47287 2.06126 -1.29322 +C 2.94164 2.22685 1.01306 +C 2.90005 2.87096 2.02550 +H 0.90968 0.22156 1.29176 +H 0.79539 -1.21167 0.25134 +H 0.41824 0.37263 -0.40967 +H 3.18513 -0.53764 0.56829 +H 2.06011 -0.24664 -2.01162 +H 3.58157 1.53644 -2.23632 +H 3.79676 3.09816 -1.27666 +H 2.86669 3.44419 2.92247 + +21 +-1994.13 +C 0.95882 -0.12069 -0.00639 +C 2.47905 0.02222 -0.00429 +O 2.99321 -0.72036 -1.11235 +C 3.01821 1.48460 -0.02463 +C 2.56887 2.25520 -1.28040 +C 2.54160 2.25248 1.22254 +C 4.56176 1.45436 -0.01171 +H 0.49997 0.35461 0.86417 +H 0.68439 -1.18168 0.00490 +H 0.51523 0.29729 -0.91533 +H 2.85869 -0.47682 0.89594 +H 2.55388 -0.40413 -1.91950 +H 2.90572 1.76458 -2.19935 +H 2.98223 3.27059 -1.28437 +H 1.47949 2.35136 -1.32740 +H 2.80720 1.71737 2.14093 +H 1.45684 2.40010 1.21841 +H 3.00124 3.24624 1.27371 +H 4.93741 0.91265 0.86348 +H 4.97754 2.46779 0.02266 +H 4.96332 0.96663 -0.90650 + +19 +-1849.64 +C 3.40407 -1.15667 -0.48313 +C 2.63445 -0.10701 0.31280 +O 2.54807 -0.52613 1.67600 +C 3.23200 1.31907 0.19420 +C 2.37364 2.33424 0.95660 +C 4.66036 1.41336 0.68953 +C 5.70486 1.73144 -0.08696 +H 3.47812 -0.87868 -1.53848 +H 2.89819 -2.12527 -0.41355 +H 4.41223 -1.30732 -0.08420 +H 1.60588 -0.08174 -0.06705 +H 3.45450 -0.68094 1.99228 +H 3.20284 1.59860 -0.86789 +H 2.36258 2.13278 2.03348 +H 1.33887 2.31164 0.59838 +H 2.75207 3.35195 0.81117 +H 4.83303 1.23037 1.74785 +H 5.58969 1.93911 -1.14635 +H 6.70637 1.79745 0.32900 + +17 +-1692.21 +C 0.95604 -0.09304 0.10463 +C 2.47906 -0.01724 0.03944 +O 2.87946 -0.74364 -1.13009 +C 3.02739 1.43282 0.00000 +C 2.51842 2.28464 1.16643 +C 4.47139 1.43282 0.00000 +C 5.66155 1.43282 0.00000 +H 0.56728 0.29933 1.04890 +H 0.62108 -1.13220 0.00661 +H 0.50221 0.46244 -0.72285 +H 2.89449 -0.55579 0.90057 +H 2.70154 -0.18837 -1.90751 +H 2.69084 1.90280 -0.93378 +H 2.75066 1.81946 2.13096 +H 1.43601 2.43345 1.10941 +H 2.98099 3.27862 1.15891 +H 6.72723 1.42459 -0.00159 + +15 +-1554.79 +C 0.99973 -0.05747 0.00036 +C 2.52000 0.00000 0.00000 +O 3.00075 -0.68004 -1.15604 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +C 3.86863 3.80842 0.00000 +C 3.03038 4.85014 0.00015 +H 0.57927 0.43259 0.88495 +H 0.65634 -1.09774 -0.01938 +H 0.58323 0.42763 -0.89062 +H 2.89968 -0.53933 0.87384 +H 2.79821 -0.11417 -1.92058 +H 4.94206 3.97411 0.00017 +H 1.95275 4.71791 0.00084 +H 3.41162 5.86594 0.00064 + +13 +-1388.3 +C 0.99941 -0.05797 -0.00210 +C 2.52000 0.00000 0.00000 +O 3.00420 -0.68162 -1.15312 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +C 3.91026 3.92719 -0.00048 +C 4.31121 5.05805 -0.00073 +H 0.57746 0.43411 0.88047 +H 0.65662 -1.09830 -0.01996 +H 0.58448 0.42484 -0.89489 +H 2.89796 -0.53761 0.87569 +H 2.76522 -0.14120 -1.92540 +H 4.66873 6.06122 -0.00053 + +17 +-1752.08 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.07816 0.00000 0.00000 +C 5.62264 -0.81735 -1.17229 +C 5.57693 1.42195 -0.07951 +C 6.34776 2.00943 0.84597 +H 0.60603 1.02089 0.01153 +H 0.60594 -0.52043 0.87830 +H 0.60602 -0.50040 -0.88990 +H 5.43611 -0.46450 0.92773 +H 5.29214 -0.41464 -2.13664 +H 5.27909 -1.85594 -1.11500 +H 6.71764 -0.82632 -1.16827 +H 5.28008 1.99879 -0.95513 +H 6.66903 1.48454 1.73976 +H 6.66876 3.04001 0.72681 + +19 +-1852.78 +C 3.19362 -1.51736 -0.98259 +C 2.78373 -0.50588 0.07779 +O 2.82164 -1.13652 1.35875 +C 3.61339 0.79224 0.08706 +C 5.10895 0.63146 0.29210 +C 5.96453 0.54858 -0.94232 +C 5.65480 0.64615 1.52006 +H 3.20973 -1.06693 -1.97967 +H 2.48662 -2.35508 -0.99416 +H 4.17451 -1.95356 -0.76659 +H 1.73741 -0.23160 -0.09857 +H 3.75394 -1.34795 1.54405 +H 3.22538 1.43505 0.88857 +H 3.43882 1.34121 -0.84662 +H 5.70098 -0.32291 -1.54670 +H 7.02893 0.46867 -0.69751 +H 5.83259 1.44673 -1.55391 +H 5.04105 0.74765 2.41146 +H 6.72757 0.56833 1.67006 + +19 +-1850.18 +C 0.96066 -0.11000 -0.02959 +C 2.48308 -0.08071 0.00149 +O 2.97813 -0.85337 -1.08965 +C 3.02041 1.35156 -0.08131 +C 4.54999 1.39381 -0.00233 +C 5.05762 2.80702 -0.06203 +C 5.76924 3.39068 0.91002 +H 0.53540 0.44042 0.81431 +H 0.59905 -1.14283 0.00791 +H 0.57813 0.32342 -0.95988 +H 2.83226 -0.55696 0.92454 +H 2.64928 -0.45343 -1.91320 +H 2.59162 1.95016 0.73199 +H 2.70159 1.80821 -1.02697 +H 4.98754 0.83727 -0.83951 +H 4.88508 0.90115 0.91895 +H 4.83661 3.37249 -0.96503 +H 6.02529 2.86535 1.82527 +H 6.11755 4.41368 0.80582 + +17 +-1695.1 +C 1.39803 -0.71696 0.00474 +C 2.89462 -0.44141 0.06334 +O 3.55398 -1.27851 -0.88276 +C 3.20894 1.02679 -0.23087 +C 4.70357 1.32653 -0.09537 +C 4.97992 2.74683 -0.36417 +C 5.20901 3.90400 -0.58632 +H 0.85603 -0.12636 0.74950 +H 1.19828 -1.77837 0.18711 +H 0.99345 -0.48651 -0.98700 +H 3.26935 -0.71180 1.05664 +H 3.18207 -1.09012 -1.76205 +H 2.63982 1.67009 0.45233 +H 2.88798 1.27621 -1.25104 +H 5.28049 0.70850 -0.79262 +H 5.04263 1.07434 0.91619 +H 5.41496 4.93075 -0.78496 + +17 +-1700.73 +C 0.95925 0.02173 0.44608 +C 2.37946 0.35389 -0.00589 +O 2.39789 0.22118 -1.43404 +C 3.57665 -0.00602 -2.08138 +C 4.81771 -0.08129 -1.59009 +C 2.71551 1.77238 0.37833 +C 3.47354 2.11737 1.42805 +H 0.85946 0.08557 1.53454 +H 0.68923 -0.99251 0.13248 +H 0.22654 0.69631 -0.01215 +H 3.05650 -0.37242 0.46062 +H 3.37844 -0.12317 -3.14251 +H 5.04908 0.04720 -0.53956 +H 5.65232 -0.26851 -2.25870 +H 2.30493 2.55370 -0.25823 +H 3.89858 1.37437 2.09532 +H 3.67541 3.16239 1.64513 + +15 +-1542.87 +C 1.01192 -0.02936 0.23838 +C 2.52000 0.00000 0.00000 +O 2.74921 -0.63889 -1.26552 +C 3.99972 -1.09649 -1.57113 +C 5.13918 -0.98616 -0.88059 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +H 0.74765 0.42765 1.19776 +H 0.64466 -1.06154 0.23118 +H 0.47382 0.50164 -0.55578 +H 2.98641 -0.58826 0.79987 +H 3.96573 -1.59869 -2.53319 +H 5.21214 -0.47335 0.07075 +H 6.05737 -1.40534 -1.28125 +H 3.75579 3.48718 -0.00916 + +19 +-1846.81 +C 2.24257 4.54904 0.29894 +C 3.67583 4.05366 0.24695 +O 3.65000 2.63928 0.05771 +C 4.85075 1.98959 -0.02001 +C 6.09174 2.49738 0.03258 +C 7.38104 1.72355 -0.05666 +C 7.26776 0.20921 -0.16797 +H 2.20905 5.62961 0.46579 +H 1.68931 4.04944 1.10147 +H 1.72201 4.32027 -0.63716 +H 4.17748 4.29755 1.19070 +H 4.19521 4.53874 -0.58749 +H 4.65109 0.93000 -0.14127 +H 6.23319 3.56801 0.14958 +H 7.97868 1.96160 0.83133 +H 7.94082 2.09704 -0.92217 +H 6.75320 -0.21629 0.70018 +H 8.26605 -0.23840 -0.21636 +H 6.72654 -0.08522 -1.07310 + +19 +-1849.44 +C 1.43439 0.10652 -0.46575 +C 2.94366 0.22312 -0.36797 +O 3.28130 1.61005 -0.30951 +C 4.62975 1.82827 -0.22660 +C 5.16361 3.05661 -0.14448 +C 4.33993 4.31289 -0.13118 +C 6.64917 3.25882 -0.05942 +H 1.12606 -0.94171 -0.51105 +H 1.06518 0.62258 -1.35825 +H 0.95434 0.57965 0.39727 +H 3.40545 -0.23935 -1.24857 +H 3.29431 -0.28654 0.53744 +H 5.23940 0.93311 -0.23515 +H 3.26451 4.11619 -0.17968 +H 4.60009 4.94352 -0.98765 +H 4.53035 4.87929 0.78640 +H 7.19667 2.31035 -0.07218 +H 6.90907 3.78099 0.86716 +H 6.99989 3.85738 -0.90648 + +17 +-1708.45 +C 1.14021 3.05377 0.43091 +C 2.64636 3.23968 0.39491 +O 3.23770 1.99374 0.02794 +C 4.60195 1.93967 -0.04309 +C 5.50321 2.90490 0.19335 +C 6.92524 2.67626 0.07454 +C 7.84122 3.62240 0.31651 +H 0.63817 3.98735 0.69860 +H 0.86534 2.28339 1.15842 +H 0.76962 2.71891 -0.54336 +H 2.99557 3.54743 1.38768 +H 2.90016 4.00856 -0.34371 +H 4.88777 0.93460 -0.33689 +H 5.19083 3.90182 0.48725 +H 7.25816 1.68465 -0.22554 +H 7.56931 4.62819 0.61990 +H 8.89896 3.40177 0.21427 + +15 +-1550.61 +C 1.30309 0.36552 -0.68731 +C 2.53820 -0.44356 -0.33721 +O 3.66947 0.42511 -0.39391 +C 4.89360 -0.11902 -0.11503 +C 5.20525 -1.37772 0.22592 +C 6.55291 -1.75541 0.47523 +C 7.68841 -2.08074 0.68446 +H 0.40777 -0.26219 -0.66913 +H 1.40291 0.81098 -1.68260 +H 1.17028 1.19108 0.01963 +H 2.65311 -1.25949 -1.06026 +H 2.42792 -0.85468 0.67290 +H 5.64710 0.65719 -0.21142 +H 4.45092 -2.14905 0.32304 +H 8.69735 -2.36801 0.86892 + +19 +-1850.05 +C 4.21340 0.07635 0.51832 +C 5.48667 0.78949 0.10224 +O 5.26098 2.19403 0.20823 +C 6.27237 3.04990 -0.16872 +C 7.49173 2.68600 -0.60204 +C 5.89488 4.50583 -0.03153 +C 4.75713 4.89551 -0.96542 +H 4.33676 -1.00873 0.45922 +H 3.37837 0.37251 -0.12578 +H 3.93657 0.34616 1.54294 +H 5.72673 0.52015 -0.93262 +H 6.30466 0.48906 0.76665 +H 7.80174 1.65380 -0.70340 +H 8.23142 3.43374 -0.87162 +H 6.75609 5.15335 -0.23797 +H 5.59982 4.70210 1.00608 +H 5.01492 4.69597 -2.00981 +H 4.53815 5.96384 -0.86722 +H 3.84048 4.34372 -0.72781 + +15 +-1593.66 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.07816 0.00000 0.00000 +C 5.61788 -0.76441 -1.20581 +C 5.56018 1.36117 0.00000 +C 5.95746 2.48307 0.00000 +H 0.60603 1.02089 0.01165 +H 0.60594 -0.52053 0.87824 +H 0.60602 -0.50030 -0.88996 +H 5.43581 -0.50613 0.90560 +H 5.29667 -0.31176 -2.15392 +H 5.26780 -1.80373 -1.20245 +H 6.71450 -0.78031 -1.20387 +H 6.30744 3.48954 -0.00016 + +17 +-1707.7 +C 2.90013 -0.16151 0.68048 +C 4.19462 0.18976 -0.02991 +O 4.41149 1.59120 0.12157 +C 5.52849 2.14499 -0.46275 +C 6.55236 1.46555 -1.00567 +C 5.53593 3.59804 -0.46053 +C 4.55946 4.37874 0.01845 +H 2.65123 -1.21633 0.53913 +H 2.07237 0.45290 0.30862 +H 2.98678 0.03843 1.75450 +H 4.10506 -0.05900 -1.09257 +H 5.01406 -0.37879 0.42090 +H 6.59744 0.38348 -1.02485 +H 7.39956 1.98074 -1.44828 +H 6.40762 4.08401 -0.89466 +H 3.65805 3.96523 0.46234 +H 4.64119 5.46030 -0.02704 + +15 +-1546.83 +C 2.34786 -0.42452 1.68787 +C 2.68566 -0.49053 0.20964 +O 3.81430 0.34832 -0.02388 +C 4.30271 0.43575 -1.30578 +C 3.81356 -0.18780 -2.38931 +C 5.44044 1.27970 -1.45723 +C 6.40110 1.99237 -1.57827 +H 1.48986 -1.06139 1.92066 +H 2.11565 0.60371 1.98452 +H 3.20180 -0.74581 2.29347 +H 1.82589 -0.13971 -0.37257 +H 2.92188 -1.52634 -0.05978 +H 2.95386 -0.84384 -2.35678 +H 4.27540 -0.05172 -3.36317 +H 7.25113 2.62424 -1.67855 + +21 +-1987.81 +C 8.42484 0.09456 -1.36770 +C 7.02234 0.42619 -0.89542 +O 7.11993 1.08291 0.36575 +C 5.86034 1.50907 0.89317 +C 5.10649 0.32437 1.49347 +C 6.13726 2.55548 1.98228 +C 6.80249 3.80812 1.42546 +H 8.39978 -0.42547 -2.32932 +H 8.93807 -0.53821 -0.63657 +H 9.02110 1.00671 -1.47450 +H 6.44443 -0.49779 -0.79963 +H 6.53285 1.08450 -1.62144 +H 5.25901 1.97028 0.10050 +H 5.73652 -0.21998 2.20602 +H 4.81400 -0.39117 0.71869 +H 4.19514 0.65057 2.00533 +H 6.79659 2.12981 2.74923 +H 5.19974 2.84270 2.47345 +H 7.77319 3.57889 0.97561 +H 6.96661 4.53462 2.22734 +H 6.17225 4.27917 0.66509 + +19 +-1850.2 +C 1.37175 0.53300 0.31701 +C 2.50498 1.54206 0.28605 +O 3.68672 0.86649 -0.14049 +C 4.87203 1.57133 -0.22099 +C 5.99628 0.68249 -0.67805 +C 5.01073 2.88482 0.05275 +C 6.26832 3.69555 0.01621 +H 0.43868 1.00459 0.63740 +H 1.60619 -0.28843 1.00206 +H 1.22265 0.08975 -0.67302 +H 2.64613 1.95442 1.29163 +H 2.25501 2.34423 -0.41758 +H 5.67977 0.10188 -1.55198 +H 6.26451 -0.01974 0.11784 +H 6.89546 1.22700 -0.97329 +H 4.14597 3.46920 0.35218 +H 7.17778 3.09417 -0.03780 +H 6.33756 4.29785 0.92841 +H 6.24730 4.37768 -0.83914 + +21 +-1988.56 +C 2.20963 0.75653 0.10026 +C 3.43638 1.47002 0.63811 +O 4.55142 1.08811 -0.16027 +C 5.82638 1.65109 0.18114 +C 6.27002 1.23059 1.58671 +C 6.80864 1.06452 -0.84279 +C 5.82420 3.17765 0.04382 +H 1.32127 1.01655 0.68230 +H 2.34952 -0.32861 0.13399 +H 2.03694 1.02383 -0.94711 +H 3.59175 1.17811 1.68051 +H 3.27543 2.55030 0.58162 +H 5.65363 1.69983 2.36158 +H 7.31049 1.51494 1.78048 +H 6.17457 0.14658 1.71848 +H 6.50695 1.32338 -1.86444 +H 6.81766 -0.03049 -0.79083 +H 7.83001 1.42624 -0.68220 +H 5.41005 3.48215 -0.92429 +H 6.83548 3.58982 0.13548 +H 5.20746 3.65111 0.81585 + +19 +-1842.96 +C 0.83858 1.48648 -0.31843 +C 2.20757 1.61839 0.31947 +O 3.19160 1.29809 -0.66225 +C 4.52578 1.33463 -0.14888 +C 5.40469 0.54277 -1.11173 +C 4.99035 2.76382 -0.08078 +C 5.43409 3.36670 1.03017 +H 0.04917 1.72934 0.39867 +H 0.68100 0.46672 -0.68533 +H 0.74919 2.15370 -1.18228 +H 2.28765 0.92871 1.16663 +H 2.34717 2.64403 0.67598 +H 4.56180 0.84771 0.83388 +H 5.35061 0.94964 -2.12838 +H 5.05829 -0.49486 -1.17375 +H 6.45180 0.53957 -0.79155 +H 4.94181 3.33079 -1.00824 +H 5.49170 2.84447 1.98039 +H 5.74650 4.40661 1.00875 + +17 +-1684.98 +C 2.73275 0.89644 -3.26272 +C 2.89674 1.38750 -1.83760 +O 4.13996 0.90019 -1.33680 +C 4.41401 1.33855 0.00000 +C 5.47118 0.39777 0.56852 +C 4.89602 2.69973 0.00000 +C 5.29331 3.82162 0.00000 +H 1.78384 1.23726 -3.68630 +H 2.76511 -0.19735 -3.30106 +H 3.55133 1.26176 -3.89200 +H 2.07687 1.00756 -1.21867 +H 2.87949 2.48221 -1.82394 +H 3.50704 1.24169 0.60899 +H 6.38820 0.42061 -0.03219 +H 5.11018 -0.63645 0.55112 +H 5.72950 0.65945 1.59997 +H 5.65349 4.82445 -0.00663 + +19 +-1843.61 +C 1.09426 1.70859 -1.05641 +C 2.38193 1.08712 -0.55346 +O 3.35371 2.11840 -0.40426 +C 4.59732 1.60425 0.05916 +C 5.53911 2.75773 0.19749 +C 6.21393 3.06054 1.31789 +C 7.14680 4.22071 1.44088 +H 0.31507 0.95053 -1.17446 +H 1.25554 2.20232 -2.02066 +H 0.73863 2.47642 -0.36110 +H 2.73994 0.34104 -1.27110 +H 2.20675 0.60129 0.41300 +H 4.99876 0.89529 -0.67448 +H 4.45362 1.08691 1.01529 +H 5.65734 3.37538 -0.68949 +H 6.08980 2.44694 2.20768 +H 7.21413 4.79855 0.51362 +H 8.15014 3.86642 1.69600 +H 6.80555 4.89048 2.23621 + +21 +-1987.3 +C 1.45601 0.25890 -0.48663 +C 2.95498 0.25218 -0.26244 +O 3.39107 1.59884 -0.09486 +C 4.80078 1.67759 0.11389 +C 5.20730 3.14731 0.27599 +C 6.69028 3.25538 0.62515 +C 4.89819 3.95352 -0.98773 +H 1.07726 -0.75784 -0.62265 +H 1.20121 0.85251 -1.37075 +H 0.94110 0.71736 0.36402 +H 3.45849 -0.19534 -1.12645 +H 3.19529 -0.32887 0.63469 +H 5.32388 1.22717 -0.73817 +H 5.05861 1.11672 1.02000 +H 4.62030 3.58300 1.09492 +H 7.31731 2.83856 -0.17015 +H 6.91203 2.71417 1.55084 +H 6.98002 4.30107 0.77229 +H 5.43708 3.55476 -1.85368 +H 5.19120 5.00099 -0.85998 +H 3.82785 3.93567 -1.21663 + +19 +-1843.66 +C 1.52645 0.49716 -0.95482 +C 2.98337 0.66218 -0.56974 +O 3.23637 2.04543 -0.34392 +C 4.58579 2.27593 0.05142 +C 4.78794 3.75871 0.21855 +C 4.59339 4.59512 -1.01381 +C 5.13647 4.30742 1.39516 +H 1.29052 -0.55307 -1.14715 +H 1.29561 1.08187 -1.85094 +H 0.87369 0.86543 -0.15684 +H 3.62571 0.29680 -1.37894 +H 3.19389 0.09123 0.34163 +H 5.27107 1.89730 -0.71621 +H 4.78537 1.74013 0.98720 +H 5.27277 4.26558 -1.80700 +H 4.79306 5.65574 -0.82631 +H 3.56474 4.51197 -1.37945 +H 5.27458 3.70232 2.28635 +H 5.27994 5.37831 1.50115 + +13 +-1465.04 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.00216 0.00000 0.00000 +C 6.19232 0.00000 0.00000 +C 7.59832 0.00000 0.00000 +C 8.30191 1.13803 -0.00000 +H 0.60593 1.02085 0.01168 +H 0.60592 -0.52054 0.87824 +H 0.60592 -0.50031 -0.88993 +H 8.11257 -0.95660 0.00000 +H 7.81774 2.10938 -0.00000 +H 9.38606 1.11682 -0.00000 + +17 +-1689.02 +C 0.94919 0.10142 -0.12538 +C 2.46141 0.01596 -0.06034 +O 2.98889 1.33937 -0.05931 +C 4.41401 1.33855 0.00000 +C 4.89602 2.69973 0.00000 +C 5.29331 3.82162 0.00000 +C 5.77049 5.20347 -0.00032 +H 0.50238 -0.89637 -0.12806 +H 0.63214 0.63358 -1.02790 +H 0.55815 0.66204 0.72955 +H 2.84044 -0.53363 -0.92936 +H 2.76533 -0.50506 0.85450 +H 4.81162 0.79573 -0.86498 +H 4.73783 0.82197 0.91062 +H 4.97031 5.89253 -0.28891 +H 6.59777 5.33026 -0.70596 +H 6.12555 5.49374 0.99370 + +19 +-1841.43 +C 2.01370 4.13335 -0.49269 +C 2.60175 2.75351 -0.27690 +O 3.97913 2.78630 -0.64161 +C 4.59354 1.50278 -0.49963 +C 6.07004 1.58727 -0.89305 +C 6.25772 1.90819 -2.35140 +C 6.89883 1.12333 -3.22489 +H 0.97291 4.16987 -0.15939 +H 2.05249 4.40580 -1.55239 +H 2.58818 4.89029 0.05219 +H 2.06937 2.02226 -0.89462 +H 2.50954 2.46956 0.77664 +H 4.06997 0.76925 -1.12423 +H 4.52051 1.18996 0.54797 +H 6.55925 0.63811 -0.64426 +H 6.56112 2.37484 -0.30848 +H 5.84229 2.85548 -2.69189 +H 7.33385 0.17394 -2.93129 +H 7.00324 1.42360 -4.26368 + +17 +-1686.1 +C 0.77682 1.95958 0.67349 +C 2.06579 1.18021 0.50501 +O 3.08551 2.08135 0.07904 +C 4.33629 1.41380 -0.10335 +C 5.37876 2.43218 -0.55407 +C 6.69337 1.80553 -0.75785 +C 7.76762 1.29765 -0.92491 +H -0.03538 1.30436 1.00050 +H 0.48860 2.43657 -0.26911 +H 0.90362 2.76004 1.40988 +H 1.92990 0.39371 -0.24537 +H 2.35134 0.72246 1.45845 +H 4.22227 0.62632 -0.85839 +H 4.64241 0.94871 0.84175 +H 5.45331 3.23345 0.19070 +H 5.04245 2.91497 -1.47923 +H 8.72358 0.84956 -1.07417 + +19 +-1789. +C 0.81009 0.93787 -0.09400 +C 2.27073 0.61349 -0.33546 +O 3.03915 1.78919 -0.08202 +C 4.43795 1.55452 -0.25384 +C 5.20847 2.82595 0.09765 +C 4.81588 4.00834 -0.78300 +O 3.48726 4.43583 -0.51576 +H 0.18214 0.05897 -0.26216 +H 0.47921 1.74186 -0.75891 +H 0.65877 1.29011 0.93135 +H 2.41787 0.29369 -1.37314 +H 2.58960 -0.19000 0.33805 +H 4.63503 1.26635 -1.29259 +H 4.75763 0.74083 0.40690 +H 6.28212 2.63371 -0.00262 +H 5.00044 3.08303 1.14399 +H 4.89434 3.75430 -1.84406 +H 5.47972 4.85558 -0.58726 +H 2.95262 3.62440 -0.38131 + +13 +-1378.51 +C 2.17891 3.14199 -0.85207 +C 3.22123 2.32090 -0.71119 +O 4.46188 2.78570 -0.36000 +C 5.50337 1.90005 -0.23403 +C 6.72947 2.31266 0.09614 +C 7.82615 1.33875 0.22153 +O 8.96070 1.68976 0.51961 +H 1.20228 2.76245 -1.13116 +H 2.28471 4.20985 -0.69090 +H 3.14072 1.25425 -0.86667 +H 5.24887 0.86610 -0.42202 +H 6.96665 3.35280 0.28049 +H 7.57040 0.28277 0.03281 + +13 +-1371.66 +C 3.54513 -0.67919 0.10077 +C 4.67975 -0.06086 -0.23089 +O 4.93051 1.23841 0.13292 +C 6.20414 1.76703 0.02475 +C 7.34521 1.09721 0.25670 +C 6.28241 3.22542 -0.28151 +O 7.33063 3.85017 -0.39528 +H 3.35753 -1.70241 -0.20755 +H 2.78477 -0.17666 0.68916 +H 5.44890 -0.53298 -0.82699 +H 7.34938 0.05249 0.54430 +H 8.31125 1.59082 0.18737 +H 5.30273 3.71622 -0.40432 + +15 +-1515.32 +C 2.08746 -0.01953 0.42565 +C 2.08602 1.22400 -0.07019 +O 3.10823 2.12572 -0.13763 +C 4.36876 1.72888 0.41000 +C 5.35700 2.85333 0.15267 +C 6.71486 2.54938 0.71996 +O 6.99492 1.53073 1.34337 +H 1.17964 -0.61347 0.39854 +H 2.96402 -0.48265 0.86169 +H 1.19357 1.66274 -0.50370 +H 4.72117 0.81027 -0.07523 +H 4.26552 1.55413 1.48824 +H 4.99805 3.78948 0.59385 +H 5.46304 3.02528 -0.92414 +H 7.47972 3.32494 0.54251 + +17 +-1669.79 +C 1.00652 -0.17471 0.73858 +C 2.32524 -0.37348 0.04106 +O 2.53613 -1.36997 -0.65210 +C 3.34372 0.73934 0.19060 +C 4.78169 0.25561 0.01031 +C 5.21207 -0.76001 1.06364 +O 5.02231 -0.21460 2.36243 +H 1.17203 -0.09766 1.81692 +H 0.35348 -1.03113 0.54510 +H 0.52517 0.73121 0.36399 +H 3.22223 1.20123 1.17636 +H 3.11086 1.50017 -0.56260 +H 5.43830 1.13180 0.07681 +H 4.91786 -0.17802 -0.98725 +H 6.27297 -0.99959 0.93912 +H 4.63819 -1.68813 0.98799 +H 5.34669 -0.87925 2.99524 + +15 +-1527.53 +C 1.86341 -0.96225 -0.11603 +C 3.22353 -0.35999 0.11497 +O 4.18868 -1.05365 0.42934 +C 3.35798 1.10821 -0.10262 +C 4.53968 1.72158 0.06492 +C 4.81115 3.17964 -0.12063 +O 3.68907 3.84272 -0.67973 +H 1.07653 -0.21072 -0.01338 +H 1.68325 -1.74076 0.63074 +H 1.82606 -1.39397 -1.11943 +H 2.46550 1.65171 -0.39053 +H 5.40222 1.13220 0.37578 +H 5.66961 3.32740 -0.78308 +H 5.04030 3.64108 0.84467 +H 3.67139 3.60870 -1.62335 + +13 +-1395.37 +C 2.22106 -0.95996 -0.45068 +C 3.51296 -0.27006 -0.10477 +O 4.52697 -0.89698 0.19095 +C 3.51713 1.21382 -0.17342 +C 4.62885 1.88783 0.14558 +C 4.63583 3.36281 0.07374 +O 3.66366 4.02201 -0.27108 +H 1.37178 -0.41255 -0.03215 +H 2.21966 -1.96455 -0.01811 +H 2.12325 -1.03097 -1.53667 +H 2.60511 1.70938 -0.48653 +H 5.54598 1.40268 0.45991 +H 5.59225 3.83270 0.35688 + +11 +-1263.34 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.28689 -0.00000 -0.00000 +C 6.51527 -0.00000 -0.00001 +C 7.98426 -0.00000 -0.00000 +C 9.20477 0.00000 0.00000 +H 0.40848 0.94298 0.08567 +H 0.49472 -0.41807 0.89148 +H 0.37750 -0.43499 -0.81260 +H 10.23937 0.00000 0.00000 + +15 +-1529.06 +C 1.02662 0.11062 -0.17700 +C 2.53272 0.17356 -0.19796 +O 3.20617 -0.82599 -0.45783 +C 3.22997 1.46833 0.10228 +C 2.55965 2.62291 0.24473 +C 4.72307 1.37207 0.24436 +O 5.31009 0.93284 -0.97342 +H 0.60547 0.78029 -0.92931 +H 0.65716 0.36273 0.82100 +H 0.70648 -0.90875 -0.41223 +H 1.48309 2.70802 0.14177 +H 3.09061 3.54767 0.45743 +H 4.99630 0.67378 1.04326 +H 5.16650 2.34143 0.49258 +H 4.94162 0.03878 -1.13338 + +13 +-1395.52 +C 1.00705 0.11616 -0.05561 +C 2.51395 0.08225 -0.02549 +O 3.12061 -0.98877 -0.04719 +C 3.27879 1.36278 0.03475 +C 2.68343 2.56625 0.08847 +C 4.76855 1.31997 0.03923 +O 5.47489 2.32285 0.07462 +H 0.65792 0.68635 -0.92033 +H 0.62167 0.54289 0.87391 +H 0.62533 -0.90529 -0.14835 +H 1.60822 2.70062 0.09334 +H 3.27389 3.47958 0.13190 +H 5.21180 0.31087 0.00778 + +17 +-1671.52 +C 2.49057 -0.92566 1.14196 +C 2.08122 0.25188 0.29430 +O 0.95269 0.30173 -0.20052 +C 3.09248 1.41060 0.15185 +C 3.05650 1.94210 -1.28061 +C 2.71622 2.51187 1.14298 +O 4.43577 1.00312 0.40363 +H 3.36779 -1.41041 0.70681 +H 1.67459 -1.65341 1.17770 +H 2.70540 -0.58964 2.15949 +H 3.31210 1.14933 -1.99366 +H 3.79395 2.74087 -1.42130 +H 2.06883 2.33174 -1.54987 +H 2.75089 2.13775 2.17311 +H 1.70578 2.89349 0.96067 +H 3.42265 3.34778 1.08809 +H 4.57063 0.94493 1.36494 + +13 +-1368.02 +C 0.97603 0.02080 0.01895 +C 2.47422 -0.04190 -0.00157 +O 3.10481 -1.09201 -0.02894 +C 3.18500 1.21763 0.00000 +C 3.78008 2.24834 0.00000 +C 4.50208 3.49888 0.00000 +O 3.59410 4.57936 -0.16504 +H 0.62201 1.05496 0.05048 +H 0.60655 -0.50308 0.90440 +H 0.58528 -0.45559 -0.88402 +H 5.23731 3.54066 -0.80939 +H 5.03408 3.64818 0.94405 +H 3.13569 4.43291 -1.00944 + +11 +-1232.58 +C 0.99264 0.02896 -0.00581 +C 2.49168 -0.04739 0.00226 +O 3.11389 -1.10094 0.00703 +C 3.21496 1.20211 0.00057 +C 3.82796 2.23522 -0.00013 +C 4.56534 3.47111 -0.00049 +O 3.97986 4.54396 -0.00101 +H 0.64741 1.06602 0.00963 +H 0.60305 -0.48301 0.87825 +H 0.61386 -0.45404 -0.91063 +H 5.66271 3.37729 -0.00020 + +15 +-1543.84 +C 2.64003 -1.29839 -1.31353 +C 2.55805 -0.47453 -0.05590 +O 1.98508 -0.89019 0.95177 +C 3.27346 0.84568 -0.04652 +C 4.69177 0.70343 0.42527 +C 4.97283 1.00536 1.87282 +O 5.57344 0.29815 -0.33348 +H 2.35301 -0.68772 -2.17394 +H 1.94741 -2.14238 -1.24520 +H 3.65705 -1.67611 -1.44275 +H 2.73011 1.54392 0.59839 +H 3.26859 1.28488 -1.04924 +H 4.64198 2.02029 2.10725 +H 6.04801 0.93979 2.06021 +H 4.45367 0.28335 2.50707 + +15 +-1539.75 +C 1.73486 -1.68447 0.79067 +C 3.05526 -1.03789 1.11325 +O 3.60286 -1.20727 2.20360 +C 3.64246 -0.12241 0.05597 +C 5.16060 -0.06292 0.15097 +C 5.79949 -1.35240 -0.30249 +O 5.20488 -2.23501 -0.91421 +H 0.99891 -0.91381 0.54959 +H 1.38104 -2.25211 1.65546 +H 1.85903 -2.36635 -0.05394 +H 3.21548 0.87406 0.21490 +H 3.32879 -0.47099 -0.93433 +H 5.49211 0.13705 1.17510 +H 5.54778 0.73492 -0.49129 +H 6.87999 -1.43999 -0.09628 + +19 +-1795.38 +C 0.92232 -0.28545 -0.12555 +C 2.42368 -0.48104 -0.28834 +O 2.66619 -1.18624 -1.50303 +C 3.16707 0.85762 -0.30529 +C 4.68499 0.67013 -0.42100 +C 5.42884 2.00045 -0.39506 +O 5.05494 2.80634 -1.50436 +H 0.68685 0.22002 0.81586 +H 0.40778 -1.25227 -0.14202 +H 0.50990 0.30393 -0.95213 +H 2.79577 -1.10403 0.53230 +H 2.29789 -0.65668 -2.23121 +H 2.93745 1.41685 0.60981 +H 2.81666 1.45725 -1.15450 +H 4.91500 0.15067 -1.35939 +H 5.04380 0.04267 0.40278 +H 6.51034 1.83688 -0.43764 +H 5.20575 2.55489 0.52112 +H 5.30613 2.32266 -2.31024 + +15 +-1520.52 +C 0.90104 0.18457 -0.04793 +C 2.42450 0.22169 -0.04362 +O 2.88183 -0.59355 1.03083 +C 2.99046 -0.27340 -1.35480 +C 3.81328 -1.31897 -1.52692 +C 2.90918 1.66117 0.16435 +O 3.84494 1.95635 0.90723 +H 0.47641 0.80216 -0.84729 +H 0.50323 0.55198 0.90559 +H 0.53113 -0.84061 -0.16730 +H 3.74784 -0.22278 1.29311 +H 2.69197 0.28035 -2.24431 +H 4.14675 -1.92919 -0.69194 +H 4.16422 -1.59721 -2.51579 +H 2.39471 2.43473 -0.43165 + +17 +-1652.29 +C 1.82784 -0.45373 -1.14207 +C 2.84540 -0.13149 -0.05470 +O 4.01540 -0.90677 -0.27675 +C 3.16883 1.33918 -0.02028 +C 4.38631 1.89928 -0.12122 +C 4.64471 3.36968 -0.06889 +O 5.51899 3.63520 1.01483 +H 0.88438 0.07867 -0.98087 +H 1.62064 -1.52959 -1.16402 +H 2.21028 -0.18793 -2.13499 +H 2.43818 -0.42437 0.91867 +H 4.34340 -0.68264 -1.16410 +H 2.30617 1.98990 0.12067 +H 5.26961 1.27522 -0.23828 +H 3.72856 3.95206 0.07084 +H 5.12677 3.70215 -0.99328 +H 5.14937 3.18292 1.79262 + +19 +-1898.91 +C 0.92346 0.02665 0.02849 +C 2.38590 0.03387 0.06442 +C 3.58685 0.04138 0.09460 +C 5.05823 0.04681 0.13141 +C 5.63681 1.47022 0.06264 +C 5.33291 2.27143 1.33200 +C 7.14997 1.41018 -0.15871 +H 0.52914 1.04689 0.02539 +H 0.51561 -0.49232 0.90092 +H 0.55898 -0.48102 -0.86941 +H 5.42696 -0.53999 -0.71905 +H 5.40786 -0.46051 1.03870 +H 5.19197 2.00017 -0.78996 +H 5.74293 1.77864 2.22020 +H 4.25497 2.39285 1.47835 +H 5.77026 3.27385 1.27070 +H 7.65219 0.89134 0.66499 +H 7.57295 2.41769 -0.23303 +H 7.38671 0.88087 -1.08777 + +15 +-1524.4 +C 0.88834 -0.39583 0.06699 +C 2.34294 0.05791 0.02101 +O 3.07317 -0.82312 -0.82557 +C 2.60797 1.45038 -0.47382 +C 1.69774 2.34487 -0.88601 +C 2.12021 3.68386 -1.34472 +O 1.30040 4.50704 -1.73315 +H 0.29234 0.23031 0.73854 +H 0.82778 -1.43211 0.41810 +H 0.43201 -0.38077 -0.92941 +H 2.76866 -0.03446 1.02631 +H 2.66448 -0.78588 -1.70741 +H 3.66380 1.72041 -0.47528 +H 0.63129 2.15578 -0.91240 +H 3.20190 3.89535 -1.31883 + +17 +-1651.85 +C 0.89490 -0.00456 -0.09695 +C 2.41285 0.14645 -0.03794 +O 2.97302 -0.54260 -1.15865 +C 2.97060 1.55486 -0.04804 +C 2.22814 2.67183 -0.15048 +C 4.47056 1.64993 0.11203 +O 5.11826 1.11242 -1.03118 +H 0.40837 0.47327 0.75890 +H 0.62278 -1.06599 -0.09925 +H 0.48574 0.41854 -1.02139 +H 2.76791 -0.36279 0.86577 +H 2.59274 -0.12558 -1.95422 +H 1.14778 2.65369 -0.25103 +H 2.68913 3.65646 -0.14368 +H 4.80073 1.09787 0.99810 +H 4.80637 2.68569 0.22709 +H 4.70166 0.24176 -1.19362 + +15 +-1524.61 +C 1.11300 -0.40199 0.36723 +C 2.41568 0.19258 -0.15366 +O 2.95369 -0.72248 -1.11324 +C 2.20103 1.54374 -0.78443 +C 2.09536 1.79465 -2.10023 +C 2.12880 2.70453 0.14110 +O 2.26283 2.59066 1.35315 +H 0.65404 0.22940 1.13452 +H 1.29377 -1.39323 0.79830 +H 0.39010 -0.54398 -0.44503 +H 3.14284 0.25568 0.66369 +H 3.85509 -0.41583 -1.31122 +H 2.13520 0.98358 -2.82330 +H 1.94861 2.79306 -2.50011 +H 1.95332 3.68745 -0.32803 + +19 +-1796.65 +C 1.10348 -0.22075 0.37137 +C 2.61398 -0.07504 0.52152 +O 3.23948 -1.02141 -0.35353 +C 3.14482 1.34210 0.20593 +C 2.48924 2.41327 1.07885 +C 4.67340 1.41036 0.37485 +O 5.33577 0.58565 -0.57525 +H 0.56173 0.36206 1.12121 +H 0.80967 -1.27077 0.47930 +H 0.77634 0.09662 -0.62475 +H 2.89607 -0.35661 1.54249 +H 2.87211 -0.88109 -1.24659 +H 2.92443 1.55854 -0.84823 +H 2.62857 2.19651 2.14325 +H 1.41568 2.48752 0.88107 +H 2.92117 3.39921 0.87538 +H 4.97793 1.09644 1.37914 +H 5.03299 2.43293 0.21984 +H 4.93913 -0.30687 -0.48671 + +19 +-1801.36 +C 0.91748 -0.08468 0.01542 +C 2.43066 0.06993 0.10051 +O 3.04421 -0.66441 -0.97334 +C 2.95885 1.52985 0.07380 +C 2.59237 2.28410 -1.20712 +C 2.50598 2.32331 1.29912 +O 4.39441 1.46716 0.11754 +H 0.41141 0.40856 0.84899 +H 0.64887 -1.14663 0.03265 +H 0.52424 0.31437 -0.92445 +H 2.78456 -0.41420 1.01907 +H 2.54675 -0.47824 -1.78925 +H 2.96669 1.76620 -2.09698 +H 3.05991 3.27608 -1.21716 +H 1.51120 2.41904 -1.30956 +H 2.78734 1.80565 2.22341 +H 1.42387 2.48673 1.30753 +H 2.99942 3.30176 1.33336 +H 4.64114 0.68084 -0.41041 + +17 +-1663.05 +C 1.36287 -0.35706 -0.03984 +C 2.86760 -0.13809 0.07865 +O 3.50767 -0.86743 -0.97473 +C 3.30046 1.33303 -0.01088 +C 2.52540 2.25493 0.92792 +C 4.78884 1.39808 0.29208 +O 5.29437 2.13082 1.13713 +H 0.82181 0.05974 0.81437 +H 1.13738 -1.42790 -0.09622 +H 0.97240 0.09498 -0.95848 +H 3.21673 -0.57667 1.02075 +H 2.99270 -0.74847 -1.79256 +H 3.18781 1.69271 -1.04159 +H 2.58417 1.90578 1.96479 +H 1.47044 2.31802 0.64415 +H 2.92930 3.27324 0.89931 +H 5.43042 0.76369 -0.34458 + +15 +-1494.62 +C 0.99865 -0.05909 0.00588 +C 2.52000 0.00000 0.00000 +O 2.99840 -0.67387 -1.16068 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +C 3.88132 3.84424 0.00000 +O 2.85152 4.70899 -0.45745 +H 0.58263 0.42711 0.89353 +H 0.65783 -1.09921 -0.01641 +H 0.57964 0.42870 -0.88133 +H 2.90419 -0.54151 0.87048 +H 2.77498 -0.10942 -1.92076 +H 4.74477 3.95533 -0.66306 +H 4.17445 4.15817 1.00649 +H 3.21893 5.60769 -0.44502 + +13 +-1362.8 +C 0.99971 -0.06129 -0.00839 +C 2.52000 0.00000 0.00000 +O 3.01666 -0.67572 -1.15056 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +C 3.90479 3.83407 -0.00150 +O 3.14211 4.78774 -0.02651 +H 0.57353 0.42722 0.87412 +H 0.65943 -1.10233 -0.03074 +H 0.58676 0.42360 -0.90095 +H 2.89612 -0.53615 0.87738 +H 2.69959 -0.18568 -1.92842 +H 5.00369 3.93060 0.01827 + +19 +-1799.27 +C 1.01626 -0.23547 0.14433 +C 2.53255 -0.34150 0.24625 +O 3.00056 -1.29059 -0.71240 +C 3.20993 1.01447 0.01137 +C 4.74560 0.98109 0.06667 +C 5.29952 0.51522 1.40529 +O 5.26212 0.14706 -0.96560 +H 0.61553 0.45116 0.89661 +H 0.55492 -1.21882 0.28718 +H 0.70998 0.11467 -0.84771 +H 2.78880 -0.72645 1.23759 +H 2.64203 -1.03207 -1.58251 +H 2.83619 1.74271 0.74106 +H 2.92617 1.37162 -0.98784 +H 5.11706 1.99278 -0.12920 +H 5.08213 -0.54244 1.58801 +H 4.89859 1.10994 2.23208 +H 6.39176 0.60659 1.41144 +H 4.80754 -0.71773 -0.88195 + +17 +-1673.87 +C 3.67144 -1.81336 -0.10854 +C 2.76160 -0.59205 -0.06851 +O 2.06145 -0.55210 1.17170 +C 3.48778 0.72959 -0.32177 +C 4.46895 1.11486 0.77018 +C 5.34576 2.30705 0.49127 +O 4.52312 0.52237 1.84922 +H 4.20072 -1.88171 -1.06361 +H 3.08004 -2.72572 0.02626 +H 4.40725 -1.80251 0.70106 +H 2.00186 -0.71319 -0.84932 +H 2.73747 -0.43165 1.87242 +H 2.75195 1.54059 -0.37560 +H 4.02684 0.68157 -1.27409 +H 5.96849 2.10805 -0.38448 +H 5.99521 2.49663 1.35049 +H 4.72151 3.18706 0.31905 + +17 +-1755.16 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.07816 0.00000 0.00000 +C 5.62238 1.40996 -0.04510 +C 5.48308 2.14240 -1.35159 +C 6.23269 1.97329 1.01218 +H 0.60612 1.02094 0.01054 +H 0.60591 -0.51953 0.87882 +H 0.60595 -0.50120 -0.88942 +H 5.46592 -0.56269 -0.85751 +H 5.44558 -0.52199 0.89222 +H 5.96289 1.57649 -2.15699 +H 5.95163 3.13202 -1.31881 +H 4.42812 2.28504 -1.60637 +H 6.34145 1.44373 1.95432 +H 6.63078 2.98261 0.96786 + +17 +-1665.67 +C 1.28465 -0.71211 0.75745 +C 2.77453 -0.92167 0.52794 +O 2.95187 -2.08914 -0.26414 +C 3.42196 0.31047 -0.12034 +C 4.91080 0.11932 -0.40774 +C 5.18178 -0.72153 -1.63310 +O 4.31687 -1.06159 -2.43847 +H 1.10239 0.13706 1.42280 +H 0.83732 -1.60685 1.20326 +H 0.76184 -0.53605 -0.18852 +H 3.25463 -1.11748 1.49325 +H 2.89199 -1.83815 -1.20953 +H 3.30014 1.16615 0.55493 +H 2.89708 0.56045 -1.05111 +H 5.41538 -0.34337 0.44660 +H 5.37816 1.09356 -0.58819 +H 6.23831 -0.99091 -1.79543 + +15 +-1512.97 +C 1.45580 -0.12735 1.33789 +C 2.70224 0.45432 0.68821 +O 2.39012 1.02358 -0.58484 +C 2.40473 0.22552 -1.69091 +C 2.67190 -1.08074 -1.79615 +C 3.19048 1.61128 1.53361 +O 4.07960 1.50987 2.37723 +H 1.67524 -0.50795 2.34089 +H 1.04058 -0.94451 0.73993 +H 0.66907 0.63086 1.42813 +H 3.52070 -0.27141 0.62677 +H 2.15324 0.82238 -2.56271 +H 2.92493 -1.71172 -0.95373 +H 2.64115 -1.55979 -2.77051 +H 2.63826 2.55935 1.41445 + +17 +-1648.43 +C 2.27900 3.88300 1.05011 +C 3.74612 3.54594 0.85737 +O 3.82807 2.33717 0.10145 +C 5.07414 1.85318 -0.18009 +C 6.27271 2.38458 0.10374 +C 7.56556 1.73225 -0.25486 +O 8.25587 2.57476 -1.16301 +H 2.16277 4.78407 1.65842 +H 1.75269 3.05570 1.53716 +H 1.79224 4.04518 0.08296 +H 4.21785 3.40667 1.83721 +H 4.23828 4.36496 0.32033 +H 4.96662 0.91089 -0.70839 +H 6.36090 3.33105 0.62639 +H 7.43181 0.74958 -0.71725 +H 8.18412 1.60832 0.63955 +H 7.66863 2.70052 -1.92855 + +15 +-1524.16 +C 1.91403 -0.63811 0.01307 +C 3.03945 0.03871 -0.74713 +O 4.12302 0.25209 0.15993 +C 5.25227 0.84436 -0.33725 +C 5.50082 1.26167 -1.58490 +C 6.80486 1.87564 -1.89376 +O 7.07012 2.26611 -3.02397 +H 1.05520 -0.81670 -0.63958 +H 1.59398 -0.02098 0.85881 +H 2.24959 -1.59515 0.42560 +H 2.68621 0.99828 -1.14249 +H 3.35958 -0.60807 -1.57235 +H 5.96970 0.93571 0.47281 +H 4.80565 1.18207 -2.40893 +H 7.52035 1.96226 -1.05917 + +17 +-1649.04 +C 4.64190 1.04168 -1.92685 +C 5.86082 1.59679 -1.21297 +O 5.81863 3.02001 -1.31021 +C 6.79076 3.74557 -0.64841 +C 7.82517 3.23431 0.03794 +C 6.57158 5.23851 -0.73975 +O 5.18668 5.53417 -0.58221 +H 4.63101 -0.05159 -1.88885 +H 4.62837 1.36027 -2.97469 +H 3.72219 1.41965 -1.46741 +H 6.76922 1.21490 -1.69221 +H 5.83149 1.28456 -0.16295 +H 8.01241 2.17142 0.12875 +H 8.53651 3.88629 0.53785 +H 6.88872 5.60370 -1.72207 +H 7.12231 5.78710 0.03108 +H 4.71804 4.78358 -0.99418 + +15 +-1517.49 +C 3.69425 -1.14361 -0.78127 +C 3.61400 0.01478 0.19593 +O 4.91751 0.58336 0.31617 +C 5.07005 1.65764 1.16298 +C 4.11626 2.24670 1.90319 +C 6.45689 2.21477 1.25495 +O 6.77455 3.16894 1.95509 +H 2.71699 -1.61878 -0.90376 +H 4.41130 -1.89395 -0.43201 +H 4.04486 -0.79883 -1.75970 +H 3.27266 -0.35694 1.16887 +H 2.90942 0.76188 -0.18713 +H 3.08432 1.92169 1.90890 +H 4.35090 3.09531 2.54189 +H 7.19644 1.68859 0.62786 + +19 +-1789.95 +C 1.07116 0.03996 -0.20623 +C 2.57189 -0.02820 -0.00211 +O 3.12269 1.24894 -0.31823 +C 4.54854 1.31637 -0.13702 +C 5.27726 0.66463 -1.30673 +C 4.91063 2.80426 -0.04432 +O 4.23232 3.39160 1.06578 +H 0.60085 -0.91855 0.03121 +H 0.83503 0.30165 -1.24328 +H 0.62969 0.81717 0.42678 +H 2.99320 -0.79816 -0.65469 +H 2.79277 -0.27810 1.04094 +H 4.81324 0.82917 0.80981 +H 4.92436 1.06995 -2.26060 +H 5.09389 -0.41340 -1.33367 +H 6.35778 0.81898 -1.23472 +H 4.59743 3.34567 -0.94306 +H 5.98632 2.94530 0.09847 +H 3.30116 3.11128 0.96679 + +17 +-1655.43 +C 3.86948 3.61645 -3.12512 +C 4.33516 3.50486 -1.68599 +O 5.17176 2.35319 -1.57396 +C 5.60894 2.11965 -0.23861 +C 6.21430 0.72414 -0.18612 +C 6.67246 3.12205 0.18172 +O 6.55239 3.87553 1.14338 +H 3.24700 4.50399 -3.26564 +H 3.29221 2.73165 -3.41111 +H 4.72576 3.67219 -3.80460 +H 3.46858 3.40413 -1.02278 +H 4.89727 4.40383 -1.41075 +H 4.76220 2.17294 0.45596 +H 7.04141 0.62677 -0.89849 +H 5.46765 -0.02765 -0.46298 +H 6.59500 0.49105 0.81315 +H 7.57824 3.14655 -0.44843 + +19 +-1791.56 +C 1.07420 0.98326 0.59559 +C 2.52232 0.55619 0.46188 +O 3.30593 1.70841 0.15684 +C 4.70178 1.38778 0.07511 +C 5.45712 2.66932 -0.28987 +C 6.95746 2.44497 -0.34850 +O 5.01370 3.12264 -1.57218 +H 0.43173 0.12365 0.80600 +H 0.72750 1.46896 -0.32249 +H 0.96199 1.71332 1.40416 +H 2.62184 -0.17887 -0.34398 +H 2.86615 0.10960 1.40127 +H 4.84221 0.62813 -0.70314 +H 5.04562 0.99845 1.03992 +H 5.22204 3.46212 0.42796 +H 7.21281 1.68448 -1.09472 +H 7.34943 2.12842 0.62295 +H 7.47021 3.36483 -0.64919 +H 4.03763 3.10667 -1.52262 + +17 +-1659.61 +C 0.90495 2.11113 1.26970 +C 2.40698 2.31572 1.27618 +O 2.94769 1.70005 0.10685 +C 4.36327 1.78934 0.05401 +C 4.88347 3.18170 -0.28248 +C 4.35051 3.82000 -1.53758 +O 5.70905 3.75388 0.43012 +H 0.44236 2.58937 2.13758 +H 0.66240 1.04336 1.28431 +H 0.46210 2.52615 0.35825 +H 2.83972 1.85957 2.17321 +H 2.63275 3.38729 1.27222 +H 4.71427 1.11235 -0.73196 +H 4.80533 1.44813 0.99700 +H 4.50271 3.14748 -2.38528 +H 4.88696 4.75317 -1.73055 +H 3.28742 4.04067 -1.41603 + +15 +-1600.33 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.07816 0.00000 0.00000 +C 5.56018 1.36117 0.00000 +C 5.95746 2.48307 0.00000 +C 6.43948 3.84424 0.00000 +H 0.60590 1.02127 0.01168 +H 0.60579 -0.52070 0.87860 +H 0.60579 -0.50046 -0.89027 +H 5.45592 -0.53452 -0.87856 +H 5.45592 -0.53452 0.87856 +H 5.64536 4.54365 -0.28162 +H 7.26357 3.97061 -0.70940 +H 6.80381 4.13331 0.99076 + +17 +-1654.94 +C 1.79997 1.56202 -1.42258 +C 3.06910 1.06757 -0.75797 +O 3.97551 2.16426 -0.65054 +C 5.17655 1.79418 0.02809 +C 6.08091 3.00875 0.10935 +C 5.46985 4.02090 1.03644 +O 6.02698 4.41885 2.05585 +H 1.06971 0.75392 -1.51991 +H 2.01679 1.96523 -2.41724 +H 1.35245 2.37456 -0.84043 +H 3.52317 0.27268 -1.35951 +H 2.83766 0.67760 0.23926 +H 5.67771 1.00078 -0.53762 +H 4.93328 1.42156 1.03003 +H 6.20174 3.48472 -0.86866 +H 7.06626 2.72785 0.49458 +H 4.48489 4.41900 0.73821 + +19 +-1776.51 +C 1.92983 3.58428 -0.12236 +C 2.67769 2.26837 -0.20273 +O 4.07673 2.54136 -0.16495 +C 4.84577 1.33913 -0.20842 +C 6.32947 1.68774 -0.23254 +O 7.09728 0.48500 -0.27949 +C 8.49028 0.76046 -0.35044 +H 0.84950 3.42221 -0.16778 +H 2.22358 4.24626 -0.94338 +H 2.16955 4.10664 0.80958 +H 2.42802 1.75551 -1.13821 +H 2.40013 1.62950 0.64311 +H 4.58799 0.75801 -1.10258 +H 4.62201 0.72031 0.66852 +H 6.59115 2.26492 0.66046 +H 6.54913 2.30969 -1.10903 +H 9.02889 -0.19073 -0.36065 +H 8.81342 1.33621 0.52238 +H 8.72532 1.30489 -1.26963 + +17 +-1636.56 +C 0.77889 2.25110 -0.90881 +C 2.20808 2.70666 -0.67885 +O 2.96503 1.58230 -0.22902 +C 4.29555 1.78534 0.02525 +C 5.00759 2.91838 -0.07236 +O 6.33925 3.11920 0.17678 +C 7.09892 1.98507 0.58056 +H 0.15852 3.07840 -1.26421 +H 0.34657 1.85710 0.01674 +H 0.74599 1.44202 -1.64578 +H 2.21903 3.49763 0.08005 +H 2.62197 3.08771 -1.61977 +H 4.72206 0.83958 0.33730 +H 4.58008 3.86525 -0.37932 +H 8.13283 2.30891 0.73196 +H 7.09660 1.21544 -0.19824 +H 6.72822 1.58271 1.52885 + +19 +-1785.2 +C 5.68944 -2.54201 0.07825 +C 5.63310 -1.44589 -0.96757 +O 6.23932 -0.27531 -0.42365 +C 6.18433 0.82468 -1.33156 +C 6.57612 2.09320 -0.58237 +O 6.97355 0.61322 -2.50099 +C 8.36648 0.49031 -2.25536 +H 5.24296 -3.46608 -0.30072 +H 5.15473 -2.23783 0.98438 +H 6.72509 -2.74368 0.37148 +H 4.58935 -1.23967 -1.22900 +H 6.17230 -1.76646 -1.86530 +H 5.14841 0.95131 -1.66865 +H 7.55614 1.98819 -0.10355 +H 5.86001 2.30036 0.22034 +H 6.62003 2.95305 -1.25800 +H 8.84048 0.12161 -3.17006 +H 8.57560 -0.22069 -1.45051 +H 8.80236 1.46686 -2.02345 + +19 +-1785.21 +C 0.92546 2.34106 1.72136 +C 2.43602 2.27840 1.60802 +O 2.76564 1.74950 0.32611 +C 4.17235 1.66411 0.13415 +O 4.80086 2.93952 0.06983 +C 4.38987 3.67604 -1.07980 +C 5.13412 4.99667 -1.08950 +H 0.62342 2.75132 2.68889 +H 0.48885 1.34358 1.60793 +H 0.50564 2.96521 0.92574 +H 2.84174 1.63051 2.39309 +H 2.85357 3.28469 1.72071 +H 4.36405 1.10985 -0.79136 +H 4.62619 1.09413 0.95232 +H 3.31137 3.86385 -1.04007 +H 4.62355 3.11102 -1.98879 +H 4.92925 5.56142 -0.17428 +H 4.84193 5.60247 -1.95159 +H 6.21551 4.82891 -1.12536 + +11 +-1227.06 +C 0.79685 0.57740 0.17548 +C 2.09743 0.49511 -0.13609 +O 2.66753 -0.63228 -0.74838 +C 2.56472 -1.80306 -0.05549 +O 2.06923 -1.99900 1.04348 +C 2.95330 1.61862 0.03103 +C 3.68306 2.56214 0.17475 +H 0.37582 1.47713 0.61254 +H 0.12322 -0.25673 0.01333 +H 3.03155 -2.59577 -0.66160 +H 4.33090 3.39691 0.30551 + +13 +-1393.37 +C 0.90104 2.34169 -1.66165 +C 1.98334 2.01692 -0.95225 +O 2.86048 2.99243 -0.47736 +C 3.92386 2.53637 0.25130 +O 4.20111 1.38128 0.53361 +C 4.71790 3.71841 0.66208 +C 5.82255 3.57976 1.40665 +H 0.22585 1.57471 -2.02535 +H 0.66972 3.37632 -1.89136 +H 2.24484 0.99569 -0.70467 +H 4.37147 4.69306 0.33992 +H 6.17112 2.60339 1.73131 +H 6.40235 4.44607 1.70774 + +11 +-1228.94 +C 0.79442 -0.35263 -0.06651 +C 2.11391 -0.17313 -0.15098 +O 2.78716 0.68454 0.72026 +C 4.14181 0.77647 0.54821 +O 4.83255 0.19173 -0.27446 +C 4.73624 1.69475 1.49154 +C 5.23219 2.45976 2.27455 +H 0.28011 -1.01996 -0.74974 +H 0.20435 0.16231 0.68430 +H 2.73250 -0.67024 -0.88809 +H 5.67577 3.13761 2.96626 + +15 +-1497.87 +C 2.88515 2.60119 -3.13693 +C 2.05255 2.57854 -2.09033 +O 2.32959 2.71788 -0.76108 +C 3.69717 2.88377 -0.36443 +O 4.20552 4.17469 -0.70660 +C 5.48736 4.46520 -0.33557 +C 6.37481 3.70352 0.31344 +H 2.49449 2.47788 -4.14218 +H 3.95275 2.75753 -3.04107 +H 0.98377 2.43956 -2.21673 +H 4.31100 2.08232 -0.79592 +H 3.70758 2.77558 0.72628 +H 5.72640 5.47535 -0.65377 +H 6.16753 2.69390 0.64530 +H 7.36327 4.09693 0.53344 + +13 +-1396.28 +C 1.13344 -0.32047 0.72218 +C 2.52927 -0.76009 0.39061 +O 2.91707 -1.91738 0.49868 +C 3.48048 0.33076 -0.08962 +O 3.06791 1.47366 -0.23262 +C 4.88718 -0.07217 -0.35604 +C 5.78738 0.82299 -0.78326 +H 1.15629 0.38165 1.55934 +H 0.53682 -1.19084 1.00985 +H 0.67054 0.14285 -0.15266 +H 5.15591 -1.10975 -0.19231 +H 5.52412 1.86420 -0.94983 +H 6.81356 0.52846 -0.97660 + +17 +-1753.08 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.07816 0.00000 0.00000 +C 5.63276 1.42617 -0.07659 +C 7.13671 1.44609 -0.07848 +C 7.87941 2.05962 0.85144 +H 0.60602 1.02089 0.01146 +H 0.60592 -0.52033 0.87836 +H 0.60593 -0.50047 -0.88983 +H 5.44988 -0.58735 -0.84858 +H 5.44975 -0.49176 0.90740 +H 5.24170 2.02174 0.75884 +H 5.28110 1.91379 -0.99487 +H 7.63596 0.93885 -0.90186 +H 7.42889 2.58790 1.68642 +H 8.96414 2.04866 0.79324 + +21 +-2048.44 +C 0.98091 -0.01090 0.11947 +C 2.49353 0.00812 0.03335 +C 3.22453 1.06502 0.89844 +C 4.31578 -0.00474 1.20011 +C 4.76447 -0.04006 2.65753 +C 5.51336 0.03511 0.24929 +C 3.24849 -1.07994 0.83757 +H 0.57670 -0.88091 -0.40844 +H 0.55819 0.88775 -0.34147 +H 0.63452 -0.05381 1.15740 +H 2.81450 0.04208 -1.01715 +H 2.65585 1.38927 1.77888 +H 3.55970 1.95701 0.36070 +H 3.91037 -0.06807 3.34261 +H 5.35872 0.84625 2.90440 +H 5.37782 -0.92559 2.85572 +H 5.20400 0.05893 -0.80067 +H 6.14747 -0.84723 0.38667 +H 6.12571 0.92419 0.43342 +H 3.60302 -1.93218 0.25032 +H 2.68806 -1.46607 1.69793 + +11 +-1232.29 +C 1.00724 -0.21327 0.39429 +C 2.11695 0.10875 -0.56288 +O 2.48261 -0.64832 -1.45378 +C 2.79339 1.45929 -0.37840 +O 2.45206 2.17707 0.55324 +C 3.82603 1.91353 -1.28566 +C 4.68214 2.29518 -2.03763 +H 0.21222 0.53124 0.30459 +H 1.39354 -0.23889 1.41622 +H 0.59264 -1.19620 0.15276 +H 5.44079 2.63315 -2.70508 + +15 +-1526.01 +C 2.45557 -1.12223 -0.77786 +C 2.61256 -0.12379 0.33852 +O 2.25779 -0.38231 1.49230 +C 3.26857 1.22000 -0.00676 +O 2.99692 2.18250 1.00304 +C 4.75524 1.05734 -0.07707 +C 5.49521 1.24542 -1.17935 +H 1.99952 -0.63764 -1.64565 +H 1.79705 -1.93388 -0.45261 +H 3.43046 -1.53661 -1.04643 +H 2.84181 1.59332 -0.94292 +H 2.81290 1.67225 1.81692 +H 5.25783 0.78161 0.84876 +H 5.05300 1.54350 -2.12493 +H 6.57460 1.12559 -1.14771 + +13 +-1363.62 +C 2.28731 -0.73605 1.42502 +C 2.46119 -0.08669 0.07496 +O 2.06053 -0.64808 -0.94835 +C 3.22310 1.24573 0.02652 +O 2.87062 2.11477 1.09641 +C 4.67647 1.01488 0.03982 +C 5.86354 0.83083 0.05539 +H 1.73154 -0.07119 2.09020 +H 3.26529 -0.96966 1.85254 +H 1.72065 -1.66494 1.31363 +H 2.92980 1.75181 -0.89919 +H 3.42579 1.88095 1.85970 +H 6.91730 0.66890 0.05947 + +15 +-1517.59 +C 1.65955 -1.06952 1.28959 +C 1.73838 0.13247 0.38504 +O 0.74552 0.55038 -0.21424 +C 3.08170 0.84435 0.30566 +O 4.15171 -0.00695 -0.07473 +C 4.31855 -0.28755 -1.39959 +C 3.59391 0.11393 -2.45111 +H 2.35370 -1.84095 0.94845 +H 0.64500 -1.47754 1.27151 +H 1.90015 -0.77089 2.31331 +H 3.30150 1.21826 1.31199 +H 3.01167 1.72792 -0.33893 +H 5.18483 -0.92999 -1.52224 +H 2.72074 0.75084 -2.37223 +H 3.87320 -0.20270 -3.45174 + +13 +-1358.06 +C 0.99597 -0.03734 -0.07475 +C 2.52000 0.00000 0.00000 +O 2.90798 -0.64029 1.21663 +C 3.09032 -0.83587 -1.14860 +O 4.07161 -0.54252 -1.82970 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +H 0.62396 0.41049 -1.00344 +H 0.54500 0.49923 0.76887 +H 0.62291 -1.06728 -0.02336 +H 3.86066 -0.46380 1.32605 +H 2.59297 -1.80954 -1.30361 +H 3.76025 3.48602 -0.00562 + +17 +-1652.69 +C 0.88843 -0.10176 -0.02132 +C 2.42022 -0.07872 -0.06900 +O 2.89547 -0.92005 0.99287 +C 2.94491 -0.68186 -1.39132 +O 2.56285 -2.05501 -1.50319 +C 2.93123 1.33465 0.11206 +C 3.81059 1.76488 1.02879 +H 0.44871 0.46513 -0.84820 +H 0.51930 0.32306 0.91959 +H 0.50732 -1.12842 -0.06245 +H 2.55519 -0.53845 1.82119 +H 4.03961 -0.65452 -1.42385 +H 2.55976 -0.14450 -2.26358 +H 2.77645 -2.44063 -0.62968 +H 2.54064 2.06607 -0.59489 +H 4.26802 1.09681 1.75187 +H 4.11203 2.80796 1.05962 + +15 +-1494.09 +C 0.99930 -0.03241 0.15051 +C 2.52000 0.00000 0.00000 +O 3.09830 -0.69636 1.11403 +C 2.94655 -0.75464 -1.27866 +O 4.36507 -0.95916 -1.31038 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +H 0.49720 0.46518 -0.68667 +H 0.68379 0.46191 1.07745 +H 0.63427 -1.06417 0.21155 +H 2.93425 -0.14625 1.90037 +H 2.65516 -0.21959 -2.18893 +H 2.49292 -1.75173 -1.30373 +H 4.60698 -1.16837 -0.38585 +H 3.76537 3.48413 -0.00761 + +15 +-1528.38 +C 1.12025 -1.07855 0.24990 +C 2.40135 -0.30990 -0.02363 +O 3.09907 -0.96985 -1.07789 +C 2.10370 1.14418 -0.40690 +O 2.26789 1.54104 -1.56187 +C 1.62329 2.05453 0.67371 +C 1.33449 3.33500 0.41498 +H 0.56660 -0.65885 1.09565 +H 1.34086 -2.12975 0.46509 +H 0.46240 -1.06464 -0.62673 +H 3.05593 -0.31815 0.85356 +H 2.95095 -0.42990 -1.88217 +H 1.51992 1.64306 1.67083 +H 1.44035 3.75353 -0.58240 +H 0.98636 3.99808 1.20051 + +13 +-1366.65 +C 0.97212 -0.05651 0.11033 +C 2.48376 -0.04320 -0.04811 +O 2.81067 -0.71152 -1.26675 +C 3.01456 1.38951 -0.04343 +O 3.38404 1.96691 -1.06192 +C 3.07228 2.06819 1.23391 +C 3.12181 2.63457 2.29209 +H 0.65989 0.39554 1.05671 +H 0.59041 -1.08227 0.06985 +H 0.48993 0.49446 -0.70527 +H 2.95965 -0.60185 0.76445 +H 2.86404 -0.02132 -1.95833 +H 3.17192 3.14686 3.22550 + +17 +-1653.93 +C 3.60684 -1.28139 -0.51813 +C 2.80854 -0.20283 0.19774 +O 2.87094 -0.41958 1.61580 +C 3.24945 1.24686 -0.12831 +O 2.40671 2.14315 0.60151 +C 4.69669 1.54304 0.19056 +C 5.15567 2.43976 1.07634 +H 3.59256 -1.13322 -1.60231 +H 3.18539 -2.26864 -0.29776 +H 4.64687 -1.31133 -0.17598 +H 1.75057 -0.30748 -0.07028 +H 3.80263 -0.32006 1.88379 +H 3.08757 1.44550 -1.19376 +H 2.22323 1.69435 1.44972 +H 5.43011 0.98361 -0.38691 +H 4.48368 3.05825 1.66393 +H 6.22145 2.59191 1.21566 + +15 +-1597. +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.07816 0.00000 0.00000 +C 5.58555 1.43282 0.00000 +C 7.02955 1.43282 -0.00000 +C 8.21971 1.43282 -0.00000 +H 0.60602 1.02089 0.01166 +H 0.60593 -0.52049 0.87827 +H 0.60593 -0.50029 -0.88993 +H 5.45379 -0.53796 -0.87942 +H 5.45379 -0.53796 0.87942 +H 5.20977 1.97073 0.87939 +H 5.20977 1.97073 -0.87939 +H 9.28460 1.43489 0.00000 + +15 +-1492.36 +C 0.91628 0.00043 0.12209 +C 2.43618 0.00040 -0.02655 +O 2.75862 -0.68425 -1.24508 +C 3.02739 1.43282 0.00000 +O 2.57022 2.14117 1.15146 +C 4.47135 1.42221 0.00013 +C 5.66148 1.41347 0.00023 +H 0.60423 0.41903 1.08247 +H 0.52676 -1.02051 0.04727 +H 0.44682 0.57626 -0.68191 +H 2.85754 -0.59047 0.79638 +H 2.38949 -0.17074 -1.98414 +H 2.67167 1.98068 -0.88027 +H 3.07153 1.79766 1.91145 +H 6.72724 1.40352 -0.00507 + +17 +-1650.58 +C 0.79552 1.04629 -2.22956 +C 0.71529 -0.09063 -1.22586 +O 0.40733 -1.29302 -1.93690 +C 2.03158 -0.26488 -0.46055 +O 1.83508 -1.30568 0.50803 +C 2.88840 -1.60347 1.32441 +C 4.10946 -1.05905 1.36026 +H 1.03934 1.99478 -1.74048 +H -0.15925 1.16055 -2.75360 +H 1.55135 0.84104 -2.99636 +H -0.10656 0.08568 -0.52311 +H 0.50133 -2.01764 -1.28950 +H 2.29488 0.67180 0.04551 +H 2.82912 -0.56478 -1.15139 +H 2.60081 -2.40109 2.00249 +H 4.42625 -0.26388 0.69660 +H 4.83961 -1.41549 2.08143 + +15 +-1532.12 +C 1.02341 -0.16471 0.81377 +C 1.92336 0.49682 -0.22603 +O 1.11633 1.08238 -1.26056 +C 0.74149 0.24237 -2.25394 +O 1.00202 -0.94641 -2.34868 +C 2.69868 1.62796 0.39498 +C 4.03585 1.68708 0.45990 +H 1.60484 -0.55832 1.65401 +H 0.46111 -0.99298 0.36969 +H 0.28060 0.54174 1.20256 +H 2.61619 -0.24147 -0.64944 +H 0.14324 0.80449 -2.98806 +H 2.11613 2.44959 0.80654 +H 4.66390 0.89813 0.05700 +H 4.53220 2.53773 0.91734 + +13 +-1373.31 +C 2.11991 -0.42553 1.41108 +C 2.52000 0.00000 0.00000 +O 1.37209 -0.06859 -0.86053 +C 1.10882 -1.28753 -1.38491 +O 1.73209 -2.31842 -1.18989 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +H 2.96087 -0.34227 2.10729 +H 1.76560 -1.46120 1.42259 +H 1.29717 0.19170 1.79032 +H 3.31560 -0.65670 -0.37386 +H 0.21957 -1.21528 -2.03111 +H 3.75251 3.48858 -0.00241 + +17 +-1683.49 +C 2.24066 0.62463 2.05248 +C 2.27728 0.92014 0.56479 +O 3.02248 2.12119 0.31661 +C 4.37194 1.96829 0.19512 +O 4.97321 0.90691 0.28081 +C 5.00419 3.31548 -0.06012 +C 6.51728 3.22718 -0.15446 +H 1.61506 -0.24829 2.25956 +H 1.84502 1.48290 2.60577 +H 3.24639 0.43261 2.43988 +H 1.25993 1.09439 0.19966 +H 2.68269 0.07516 -0.00329 +H 4.73240 3.98710 0.76123 +H 4.60320 3.71447 -0.99777 +H 6.94609 2.82676 0.77013 +H 6.94674 4.21816 -0.33013 +H 6.82220 2.57110 -0.97639 + +15 +-1538.53 +C 6.63258 -0.09862 1.25289 +C 5.13760 -0.20912 1.48748 +O 4.42213 0.07230 0.27606 +C 4.16112 1.38254 0.04378 +O 4.47761 2.32859 0.74563 +C 3.41652 1.47636 -1.22993 +C 3.03292 2.66419 -1.71531 +H 7.18776 -0.37550 2.15355 +H 6.91173 0.92143 0.97075 +H 6.94247 -0.75260 0.43125 +H 4.81023 0.44455 2.30432 +H 4.88577 -1.23486 1.77627 +H 3.19524 0.55287 -1.75050 +H 3.25567 3.59064 -1.19237 +H 2.48629 2.73248 -2.64955 + +13 +-1374.78 +C 0.48197 -0.56978 0.27308 +C 1.93680 -0.41572 -0.12964 +O 2.30804 0.96893 -0.12612 +C 2.04879 1.64512 -1.27450 +O 1.53559 1.19537 -2.28734 +C 2.45034 3.02791 -1.19043 +C 2.78263 4.18055 -1.12231 +H 0.20314 -1.62603 0.32331 +H -0.17904 -0.06742 -0.44022 +H 0.30336 -0.11013 1.25072 +H 2.13464 -0.87915 -1.10320 +H 2.57596 -0.92087 0.60187 +H 3.07531 5.20329 -1.06546 + +17 +-1642.18 +C 0.69846 1.63302 -0.56844 +C 2.16616 1.88082 -0.85717 +O 2.93099 1.24370 0.16103 +C 4.33470 1.40480 -0.04169 +O 4.78911 2.75984 -0.01849 +C 4.71593 3.45152 1.15561 +C 4.20346 3.07041 2.33063 +H 0.06598 2.12141 -1.31491 +H 0.43239 2.01090 0.42357 +H 0.48231 0.55983 -0.56931 +H 2.36081 2.95861 -0.85851 +H 2.42948 1.46651 -1.83706 +H 4.60618 0.97699 -1.01324 +H 4.86810 0.81887 0.71653 +H 5.14665 4.43756 1.01596 +H 3.74736 2.09963 2.48668 +H 4.21157 3.75155 3.17461 + +15 +-1533.57 +C 2.74515 1.30172 -2.85307 +C 3.46330 1.67268 -1.59188 +O 3.00867 2.40863 -0.72756 +O 4.68435 1.06635 -1.55865 +C 5.50198 1.32782 -0.40247 +C 6.95756 0.98119 -0.55631 +C 6.52569 2.41815 -0.55032 +H 3.32111 1.63477 -3.72036 +H 1.76895 1.79548 -2.87286 +H 2.58900 0.22030 -2.88629 +H 5.06131 1.17729 0.57907 +H 7.28482 0.55238 -1.49581 +H 7.48231 0.60441 0.31358 +H 6.74737 3.01817 0.32522 +H 6.55642 2.96710 -1.48444 + +15 +-1536.06 +C 1.61694 2.86187 0.08917 +C 2.76128 2.12581 -0.53920 +O 2.65091 1.38558 -1.50566 +O 3.90799 2.40064 0.13523 +C 5.10017 1.78256 -0.36196 +C 6.10755 2.86875 -0.58384 +C 6.67483 3.14469 -1.76559 +H 1.81574 3.93668 0.07898 +H 1.46662 2.50729 1.11180 +H 0.70554 2.67315 -0.48531 +H 4.93919 1.19390 -1.27144 +H 5.46957 1.10269 0.41319 +H 6.37967 3.46120 0.28652 +H 6.42703 2.58341 -2.66180 +H 7.39635 3.94978 -1.86155 + +21 +-2050.01 +C 4.16857 -1.47490 1.36072 +C 4.13943 -0.86657 -0.03183 +C 3.95353 0.62269 0.02255 +C 4.91077 1.57167 -0.01691 +C 6.38784 1.29479 -0.10045 +C 4.53106 3.03705 0.01905 +C 4.59522 3.61322 1.42641 +H 4.26170 -2.56369 1.29597 +H 3.25189 -1.24601 1.91466 +H 5.01907 -1.09752 1.93867 +H 3.30542 -1.29764 -0.59911 +H 5.04601 -1.14161 -0.57979 +H 2.91374 0.94040 0.10249 +H 6.63200 0.23089 -0.05328 +H 6.91323 1.77867 0.72917 +H 6.79117 1.68734 -1.03967 +H 3.51767 3.17824 -0.37492 +H 5.19247 3.60604 -0.64491 +H 3.90720 3.08809 2.09928 +H 4.31060 4.67071 1.41424 +H 5.60395 3.54112 1.84681 + +13 +-1377.86 +C 1.37183 -0.46318 0.76511 +C 2.62882 -0.26097 -0.02536 +O 2.80424 -0.69169 -1.15579 +O 3.52828 0.44419 0.70911 +C 4.79564 0.66781 0.07874 +C 5.74558 -0.37657 0.47980 +C 6.51903 -1.23689 0.80456 +H 1.03782 0.48866 1.18665 +H 1.54854 -1.19289 1.55873 +H 0.58437 -0.83519 0.10341 +H 5.15315 1.64325 0.42598 +H 4.70709 0.73879 -1.01114 +H 7.19998 -2.00515 1.08867 + +19 +-1837.12 +C 2.00935 -0.54317 -0.86314 +O 1.82071 0.69588 -0.19337 +C 3.05902 1.39440 0.04588 +C 3.44673 2.41626 -0.98728 +C 2.94424 2.87225 0.36346 +C 1.57829 3.50638 0.43273 +C 3.94136 3.45502 1.33099 +H 1.03022 -1.00059 -1.02734 +H 2.61459 -1.21675 -0.24921 +H 2.49068 -0.38310 -1.83250 +H 3.85657 0.84547 0.53930 +H 2.80022 2.53684 -1.84891 +H 4.50004 2.52687 -1.21575 +H 0.90690 3.13678 -0.34857 +H 1.65723 4.59138 0.31199 +H 1.11564 3.30133 1.40297 +H 4.92197 2.97518 1.24825 +H 3.59030 3.32739 2.35977 +H 4.07510 4.52479 1.14188 + +17 +-1689.15 +C 0.63921 0.91292 0.56670 +O 1.48883 1.15259 -0.54809 +C 2.83556 1.48138 -0.15282 +C 3.61450 2.27820 -1.15852 +C 3.12108 2.94222 0.09814 +C 4.06915 3.29024 1.16001 +C 5.11742 4.11378 1.03975 +H -0.33776 0.59326 0.19512 +H 0.51141 1.83140 1.14836 +H 1.05144 0.12152 1.20125 +H 3.39668 0.73201 0.39840 +H 3.12404 2.53368 -2.09111 +H 4.67132 2.06289 -1.26342 +H 2.28964 3.63271 -0.00458 +H 3.88097 2.84802 2.13620 +H 5.35239 4.58979 0.09315 +H 5.76294 4.32299 1.88623 + +15 +-1535.36 +C 2.44616 -0.94047 -0.85142 +O 2.04256 0.32724 -0.35135 +C 3.16112 1.18598 -0.04487 +C 3.52351 2.18542 -1.10486 +C 2.81896 2.64372 0.14402 +C 3.55666 3.41017 1.10519 +C 4.17145 4.05484 1.91106 +H 1.55045 -1.52229 -1.08393 +H 3.02888 -1.47661 -0.09642 +H 3.03530 -0.81922 -1.76540 +H 3.96025 0.78168 0.57027 +H 2.95513 2.18057 -2.02735 +H 4.57206 2.42658 -1.23246 +H 1.77087 2.91010 0.04273 +H 4.71415 4.62720 2.62615 + +17 +-1635.08 +C 1.64474 -0.44996 -0.84252 +O 1.61089 0.90066 -0.40357 +C 2.92021 1.43838 -0.13618 +C 3.41097 2.47427 -1.11117 +C 2.92875 2.89356 0.25281 +C 3.88293 3.37792 1.28882 +O 3.96407 4.79439 1.22396 +H 0.62502 -0.76166 -1.08362 +H 2.03053 -1.09379 -0.04642 +H 2.26524 -0.54564 -1.73853 +H 3.65635 0.79464 0.33723 +H 2.78203 2.70639 -1.96304 +H 4.47295 2.49959 -1.32401 +H 1.96636 3.38701 0.33069 +H 4.88944 2.96770 1.15365 +H 3.53232 3.10135 2.28769 +H 4.15160 5.02543 0.29874 + +17 +-1637.22 +C 1.91203 -0.52850 -1.22191 +O 1.75496 0.71341 -0.54828 +C 3.00881 1.24884 -0.07248 +C 3.61670 2.32909 -0.92586 +C 2.99945 2.68366 0.39741 +C 1.72534 3.46172 0.45762 +O 3.93151 2.99743 1.44582 +H 0.93301 -0.85162 -1.58416 +H 2.30083 -1.28457 -0.53378 +H 2.58514 -0.41533 -2.07671 +H 3.67737 0.57992 0.46283 +H 3.09489 2.61148 -1.83206 +H 4.69604 2.34975 -1.01024 +H 1.07725 3.26716 -0.40302 +H 1.93874 4.53516 0.47602 +H 1.17104 3.20838 1.36639 +H 4.18385 3.93622 1.41852 + +15 +-1507.08 +C 0.89547 2.20264 -1.94511 +O 1.97606 3.03961 -1.55379 +C 2.68192 2.53542 -0.40165 +C 4.05380 1.98187 -0.66237 +C 3.90079 3.33412 -0.01362 +C 4.21224 3.53278 1.42029 +O 4.06340 2.64372 2.24894 +H 0.40945 2.64959 -2.81620 +H 0.16370 2.12659 -1.13524 +H 1.26355 1.20864 -2.21541 +H 2.10489 2.09128 0.40591 +H 4.40424 1.94734 -1.68676 +H 4.38437 1.15032 -0.05017 +H 4.12928 4.19510 -0.63341 +H 4.58137 4.53285 1.70225 + +17 +-1623.52 +C 1.09821 -0.01475 -1.32916 +O 1.42650 1.22567 -0.71960 +C 2.83815 1.36464 -0.46099 +C 3.56552 2.37871 -1.29310 +C 3.24178 2.68499 0.14047 +O 4.36760 2.66692 1.04291 +C 3.99870 2.28585 2.36310 +H 0.02425 -0.02842 -1.53160 +H 1.33940 -0.84110 -0.65416 +H 1.63842 -0.13011 -2.27417 +H 3.39291 0.49126 -0.13051 +H 3.00986 2.90569 -2.05862 +H 4.59967 2.18059 -1.54634 +H 2.46126 3.42173 0.31677 +H 4.82552 2.52756 3.03749 +H 3.81750 1.20661 2.40060 +H 3.10565 2.82786 2.69382 + +17 +-1630.89 +C 1.77769 -0.62071 -0.05094 +O 1.74067 0.76671 0.26092 +C 3.02221 1.40258 0.14375 +C 3.34418 2.01575 -1.18663 +C 3.01045 2.89366 -0.01418 +O 4.12684 0.82377 0.85525 +C 4.01669 0.96600 2.26587 +H 2.30693 -0.79834 -0.99185 +H 0.75041 -0.97802 -0.15383 +H 2.25897 -1.17364 0.76169 +H 2.61148 1.92794 -1.97763 +H 4.37378 1.98351 -1.52016 +H 3.81395 3.46313 0.43419 +H 2.04878 3.39131 -0.00821 +H 4.77506 0.33331 2.73291 +H 3.03234 0.64800 2.61969 +H 4.20142 2.00433 2.55240 + +19 +-1839.26 +C 1.98304 -0.48341 -1.33920 +O 2.22779 0.08070 -0.05976 +C 3.05336 1.26340 -0.04450 +C 2.38132 2.58639 -0.48997 +C 3.17008 3.29360 0.62820 +C 3.23435 1.92749 1.35251 +C 4.52105 1.61398 2.08886 +H 1.35966 -1.37286 -1.21446 +H 2.92679 -0.77516 -1.80911 +H 1.45442 0.23310 -1.97443 +H 4.00995 1.08172 -0.55437 +H 1.29452 2.60510 -0.34957 +H 2.61427 2.91639 -1.50584 +H 4.14148 3.68077 0.29910 +H 2.63312 4.08573 1.15636 +H 2.36603 1.76345 2.00679 +H 5.39958 1.77273 1.45480 +H 4.52894 0.57119 2.42226 +H 4.62306 2.25076 2.97353 + +19 +-1910.54 +C 2.52106 -0.77699 -1.45266 +C 2.78576 -0.30319 -0.03306 +C 3.28849 1.11335 -0.00749 +C 4.57199 1.52806 0.02222 +C 5.75231 0.59045 -0.01808 +C 4.83896 2.96362 0.07587 +C 6.04376 3.54939 0.11449 +H 2.12653 -1.79815 -1.44315 +H 3.44079 -0.77635 -2.04810 +H 1.78886 -0.13616 -1.95592 +H 3.47715 -0.98685 0.46887 +H 1.85429 -0.34893 0.54348 +H 2.49136 1.85721 -0.00046 +H 5.46682 -0.45831 -0.13261 +H 6.33747 0.66871 0.90411 +H 6.40170 0.82567 -0.86904 +H 3.96917 3.61960 0.08945 +H 6.97360 2.99291 0.10879 +H 6.12204 4.63172 0.15487 + +19 +-1837.65 +C 1.83956 -0.62391 -1.18442 +O 1.68821 0.47372 -0.29302 +C 2.92783 1.12161 0.07603 +C 3.76384 0.35617 1.05577 +C 3.56849 2.01623 -0.95698 +C 2.80112 2.62999 0.18280 +C 3.50629 3.42912 1.22424 +H 2.44181 -0.34589 -2.05402 +H 0.84636 -0.92217 -1.53090 +H 2.29416 -1.47322 -0.66749 +H 4.70162 0.86709 1.29391 +H 4.02943 -0.62653 0.65480 +H 3.21042 0.20670 1.98815 +H 3.12101 2.06986 -1.94293 +H 4.64881 2.10126 -0.96339 +H 1.82402 3.05085 -0.03303 +H 4.56176 3.15814 1.32283 +H 3.02227 3.29329 2.19630 +H 3.46154 4.49305 0.97003 + +19 +-1835.68 +C 2.27032 -0.77702 -0.88551 +O 1.95293 0.48409 -0.31397 +C 3.11414 1.31388 -0.11484 +C 3.37566 2.39133 -1.13991 +C 2.53410 2.53017 -2.36264 +C 2.80819 2.75608 0.20758 +C 3.64010 3.49603 1.19750 +H 1.34208 -1.33144 -1.04017 +H 2.91354 -1.34768 -0.20769 +H 2.76783 -0.64491 -1.85163 +H 3.97334 0.87159 0.38244 +H 4.41225 2.63245 -1.34693 +H 1.47145 2.35762 -2.16228 +H 2.85855 1.81610 -3.12631 +H 2.63816 3.53881 -2.77539 +H 1.76383 3.04172 0.27084 +H 4.69534 3.21058 1.14475 +H 3.28335 3.29624 2.21233 +H 3.56920 4.57271 1.01667 + +17 +-1640.73 +C 1.99841 -0.48057 -1.33964 +O 2.22720 0.09159 -0.06040 +C 3.05687 1.27304 -0.03966 +C 2.38582 2.59517 -0.48040 +C 3.16541 3.30312 0.64165 +C 3.25845 1.93879 1.36007 +O 4.49495 1.66685 2.05198 +H 1.36635 -1.36393 -1.21813 +H 2.94737 -0.78286 -1.79186 +H 1.48593 0.23543 -1.98838 +H 4.01278 1.08677 -0.54799 +H 1.29814 2.61059 -0.34425 +H 2.62113 2.92942 -1.49435 +H 4.13244 3.70869 0.32328 +H 2.61230 4.08133 1.17408 +H 2.41159 1.76162 2.03560 +H 5.19606 1.75352 1.38506 + +17 +-1636.66 +C 1.90868 -0.69456 -1.25177 +O 1.71294 0.40311 -0.36917 +C 2.93655 1.03997 0.07123 +C 3.74603 0.24456 1.04908 +C 3.60151 1.97566 -0.90428 +C 2.81952 2.53901 0.24597 +O 3.60980 3.15179 1.27747 +H 2.57568 -0.42358 -2.07533 +H 0.93774 -0.97571 -1.66862 +H 2.31191 -1.55214 -0.70647 +H 4.63914 0.78252 1.38430 +H 4.08577 -0.69342 0.59908 +H 3.14380 0.00385 1.93105 +H 3.17410 2.07488 -1.89428 +H 4.68119 2.05916 -0.87757 +H 1.84794 2.97532 0.03445 +H 3.63339 4.11783 1.16678 + +17 +-1631. +C 2.29575 -0.83761 -0.95362 +O 1.88530 0.43021 -0.46041 +C 2.99697 1.26639 -0.07851 +C 3.40364 2.34778 -1.04873 +C 2.74543 2.49408 -2.37841 +C 2.64863 2.71010 0.20043 +O 3.40627 3.37285 1.22638 +H 1.40628 -1.39593 -1.25704 +H 2.81363 -1.39815 -0.16968 +H 2.94924 -0.71582 -1.82268 +H 3.76581 0.82717 0.54911 +H 4.45684 2.59330 -1.10538 +H 1.66485 2.32184 -2.33386 +H 3.17555 1.78357 -3.09170 +H 2.90804 3.50480 -2.76697 +H 1.60338 2.98716 0.10827 +H 4.34616 3.12915 1.21427 + +15 +-1511.16 +C 1.96675 -0.42343 -1.54260 +O 2.18186 0.21025 -0.28965 +C 3.15307 1.28130 -0.28911 +C 2.62580 2.68195 -0.69525 +C 2.81383 3.22734 0.73516 +C 3.45362 1.88468 1.10703 +O 4.01657 1.48857 2.10766 +H 1.19565 -1.18750 -1.41945 +H 2.88927 -0.90162 -1.88361 +H 1.62867 0.30693 -2.28298 +H 4.07509 0.98732 -0.80504 +H 1.58634 2.69865 -1.03936 +H 3.24299 3.18174 -1.44973 +H 3.49476 4.07855 0.81847 +H 1.88756 3.43059 1.27735 + +19 +-1857.18 +C 2.00408 -0.23069 -1.50830 +O 2.22279 0.18447 -0.16707 +C 2.96755 1.39014 -0.07322 +C 2.17015 2.62491 -0.47633 +C 2.93652 3.76571 0.17418 +C 3.50594 3.18670 1.46832 +C 3.29789 1.67665 1.38840 +H 1.48814 -1.19457 -1.48773 +H 2.95556 -0.35727 -2.03349 +H 1.37117 0.48575 -2.03928 +H 3.89708 1.31262 -0.65227 +H 1.14537 2.56868 -0.08935 +H 2.10259 2.74379 -1.56207 +H 3.75800 4.08457 -0.47838 +H 2.30068 4.63752 0.35584 +H 4.56872 3.43542 1.56230 +H 2.99478 3.59750 2.34536 +H 4.18054 1.12063 1.72120 +H 2.47010 1.37178 2.04096 + +17 +-1718.98 +C 1.00362 0.12617 -0.15361 +O 2.41821 0.06955 -0.28413 +C 3.07764 1.26534 -0.19220 +C 4.40441 1.37164 -0.30302 +C 4.86125 2.77820 -0.11928 +C 3.55843 3.57398 -0.20076 +C 2.42672 2.58300 0.08379 +H 0.61866 -0.89634 -0.20961 +H 0.55949 0.69849 -0.97427 +H 0.71220 0.54395 0.81538 +H 5.07025 0.53746 -0.47221 +H 5.34546 2.89705 0.85532 +H 5.55999 3.08542 -0.90280 +H 3.44131 3.98688 -1.21144 +H 3.54887 4.41983 0.49446 +H 1.57281 2.78807 -0.56791 +H 2.10597 2.64255 1.12932 + +15 +-1580.85 +C 3.07330 -1.13522 0.53415 +O 2.34373 0.03834 0.19835 +C 3.08409 1.18587 0.12128 +C 2.56256 2.41376 -0.02666 +C 3.63270 3.37921 -0.08485 +C 4.81122 2.74768 0.02257 +C 4.58636 1.26669 0.16714 +H 2.36620 -1.96822 0.58796 +H 3.55031 -1.03283 1.51448 +H 3.81468 -1.37117 -0.23588 +H 1.51332 2.65304 -0.09669 +H 3.48291 4.44199 -0.19990 +H 5.78140 3.22048 0.00916 +H 5.04727 0.72426 -0.66358 +H 4.98695 0.91051 1.12061 + +15 +-1580.76 +C 1.05979 0.17642 -0.62129 +O 2.32965 0.11056 0.01630 +C 3.06513 1.25717 -0.01010 +C 4.40490 1.30903 0.02696 +C 4.84499 2.74147 0.00403 +C 3.53276 3.47282 -0.03689 +C 2.51947 2.59277 -0.03999 +H 0.66461 -0.84163 -0.68981 +H 1.14425 0.57572 -1.63789 +H 0.35618 0.76873 -0.02779 +H 5.06218 0.45556 0.06908 +H 5.44591 2.95758 -0.88402 +H 5.41004 2.99602 0.90539 +H 3.43216 4.54723 -0.04756 +H 1.47206 2.84620 -0.04545 + +17 +-1752.35 +C 1.79902 -0.28152 1.48806 +C 2.24936 0.12075 0.09349 +C 2.97913 1.43393 0.10937 +C 4.30674 1.63646 0.00000 +C 5.32953 0.53833 -0.09979 +C 4.77607 2.96181 0.00000 +C 5.17335 4.08371 0.00000 +H 1.24217 -1.22335 1.44835 +H 1.14563 0.47852 1.93013 +H 2.65668 -0.42385 2.15450 +H 1.37147 0.22301 -0.55543 +H 2.85376 -0.67863 -0.34501 +H 2.32708 2.30409 0.19924 +H 4.93370 -0.44494 0.16841 +H 6.16659 0.73271 0.58145 +H 5.72598 0.48104 -1.11950 +H 5.52763 5.08798 0.00010 + +19 +-1839.85 +C 1.51442 -0.55237 -0.92608 +O 2.23459 -0.01586 0.17415 +C 3.02754 1.17644 -0.05667 +C 4.23209 0.85974 -0.93942 +C 2.23228 2.46085 -0.44070 +C 3.10052 3.25148 0.55114 +C 3.41355 1.92129 1.25808 +H 0.82769 -1.31523 -0.54871 +H 2.20138 -1.02412 -1.63379 +H 0.93139 0.22388 -1.42927 +H 4.90258 1.72020 -1.04083 +H 3.91915 0.57372 -1.94878 +H 4.81452 0.03368 -0.51683 +H 1.17217 2.42801 -0.16140 +H 2.30805 2.78157 -1.48369 +H 3.97571 3.72499 0.09278 +H 2.57291 3.99471 1.15450 +H 4.44696 1.80759 1.59762 +H 2.74571 1.70520 2.10063 + +15 +-1570.15 +C 2.69758 -1.18593 -0.29338 +O 2.18981 0.11111 -0.01859 +C 3.20899 1.09716 0.00631 +C 2.72755 2.26837 0.81187 +C 2.68201 3.36911 0.04343 +C 3.09197 3.02797 -1.29572 +C 3.38733 1.72036 -1.34894 +H 1.85726 -1.88518 -0.32067 +H 3.38583 -1.50266 0.49645 +H 3.20151 -1.21055 -1.26427 +H 4.15143 0.71417 0.41463 +H 2.45409 2.21337 1.85334 +H 2.36435 4.35303 0.35248 +H 3.12334 3.72596 -2.11816 +H 3.70555 1.18535 -2.22916 + +17 +-1716.27 +C 2.47780 -0.99997 -0.42407 +O 2.18472 0.31298 0.03484 +C 3.32306 1.18699 -0.01092 +C 3.53053 1.76076 -1.42488 +C 2.95126 3.13723 -1.33854 +C 2.68092 3.48598 -0.07900 +C 3.03856 2.40299 0.88856 +H 1.55975 -1.59188 -0.37641 +H 3.22618 -1.46990 0.22126 +H 2.82980 -0.98903 -1.45914 +H 4.20707 0.64624 0.34803 +H 3.02035 1.17979 -2.19785 +H 4.59573 1.83262 -1.66839 +H 2.78994 3.77059 -2.20054 +H 2.27076 4.44056 0.22240 +H 3.93362 2.70034 1.44527 +H 2.22076 2.21615 1.59114 + +19 +-1839.08 +C 1.91417 -0.53038 -1.29633 +O 2.18327 0.06104 -0.03494 +C 3.06452 1.20280 -0.05228 +C 2.45532 2.53951 -0.53956 +C 3.21229 3.25452 0.60318 +C 4.54406 3.88433 0.22483 +C 3.29129 1.88519 1.31695 +H 1.24929 -1.38480 -1.14671 +H 2.84415 -0.88082 -1.75420 +H 1.42164 0.19040 -1.95553 +H 4.01322 0.95823 -0.54925 +H 1.36421 2.59020 -0.44353 +H 2.72989 2.83653 -1.55594 +H 2.59230 3.98364 1.13934 +H 5.19121 3.18400 -0.31380 +H 5.07838 4.21678 1.12087 +H 4.38602 4.75835 -0.41506 +H 4.24267 1.65341 1.80431 +H 2.48083 1.71612 2.03563 + +17 +-1715.76 +C 2.03652 -0.26626 -1.51424 +O 2.14462 0.40565 -0.26712 +C 3.29801 1.23645 -0.18670 +C 3.57953 1.57507 1.28193 +C 2.93264 2.93871 1.53495 +C 2.82053 3.51579 0.16390 +C 3.00914 2.58181 -0.77477 +H 1.13124 -0.87941 -1.49532 +H 2.89689 -0.92420 -1.67033 +H 1.95348 0.44750 -2.33896 +H 4.17130 0.75177 -0.63826 +H 4.66290 1.66250 1.43740 +H 3.20109 0.81872 1.97727 +H 3.55770 3.55563 2.18742 +H 1.94025 2.83652 1.98657 +H 2.56591 4.54693 -0.03364 +H 2.93282 2.76085 -1.83740 + +13 +-1393.65 +C 3.25868 -1.01156 0.53139 +O 2.39396 0.08971 0.28044 +C 2.98104 1.27851 0.16720 +C 2.47338 2.53633 -0.06964 +C 3.58086 3.41813 -0.08396 +C 4.69129 2.63932 0.14522 +O 4.33610 1.33715 0.29910 +H 2.64498 -1.91422 0.59996 +H 3.78627 -0.88755 1.48349 +H 3.97020 -1.14736 -0.29050 +H 1.43020 2.77649 -0.21297 +H 3.57187 4.48730 -0.24148 +H 5.74955 2.84693 0.22453 + +17 +-1656.58 +C 1.95884 -0.13312 -1.59925 +O 2.20703 0.36092 -0.29200 +C 3.06928 1.48937 -0.28913 +C 2.31599 2.76182 -0.65683 +C 2.98434 3.80133 0.20397 +C 3.26296 3.01159 1.46055 +O 3.60662 1.69216 1.02816 +H 1.29760 -1.00038 -1.51852 +H 2.89209 -0.45270 -2.07313 +H 1.46315 0.62262 -2.21556 +H 3.92599 1.32282 -0.95320 +H 1.25353 2.67470 -0.39693 +H 2.37275 2.98785 -1.72599 +H 3.92612 4.11676 -0.26000 +H 2.36948 4.68734 0.38079 +H 4.08151 3.43258 2.05071 +H 2.37237 2.94120 2.09483 + +15 +-1516.52 +C 2.88747 -1.03726 -0.42656 +O 2.29785 0.20619 -0.07816 +C 3.24915 1.27253 -0.05376 +C 3.50717 1.82911 -1.46620 +C 3.05286 3.23179 -1.33639 +C 2.65296 3.43150 -0.08852 +O 2.74358 2.35653 0.76494 +H 2.10057 -1.79613 -0.44954 +H 3.62965 -1.33147 0.32191 +H 3.35149 -0.98872 -1.41601 +H 4.18213 0.93114 0.41284 +H 2.94736 1.29585 -2.24047 +H 4.57327 1.79101 -1.71246 +H 3.04734 3.96639 -2.12652 +H 2.26255 4.33138 0.35769 + +13 +-1389.31 +C 3.03757 -1.16435 0.53061 +O 2.31537 0.03484 0.28768 +C 3.09538 1.13079 0.15783 +C 2.55999 2.37426 -0.08036 +O 3.54815 3.30429 -0.16971 +C 4.72198 2.64489 0.01352 +C 4.49845 1.30229 0.21942 +H 2.31456 -1.98118 0.61834 +H 3.59445 -1.10723 1.47283 +H 3.70811 -1.39870 -0.30405 +H 1.55208 2.74391 -0.20544 +H 5.61107 3.25922 -0.03040 +H 5.26180 0.55849 0.39023 + +17 +-1651.31 +C 1.93621 -0.28448 -1.42486 +O 2.21939 0.16439 -0.10677 +C 2.97906 1.36410 -0.08159 +C 2.19117 2.59504 -0.47087 +C 2.98808 3.69994 0.18689 +O 3.57661 3.14765 1.37215 +C 3.39027 1.72388 1.33903 +H 1.40052 -1.23538 -1.35500 +H 2.86273 -0.44802 -1.98386 +H 1.29856 0.43152 -1.95133 +H 3.87692 1.26513 -0.70563 +H 1.17715 2.54572 -0.05488 +H 2.09465 2.73084 -1.55195 +H 3.80225 4.04040 -0.46185 +H 2.36945 4.56268 0.45014 +H 4.31776 1.22546 1.63780 +H 2.61748 1.45707 2.06917 + +19 +-1913.22 +C 1.34696 -0.36734 -0.69297 +C 2.65372 -0.20438 0.06733 +C 3.03044 1.24239 0.20875 +C 4.16180 1.76802 -0.28464 +C 4.51072 3.16028 -0.12857 +C 5.64615 3.68410 -0.61561 +C 6.03033 5.11994 -0.46425 +H 1.08870 -1.42792 -0.77730 +H 1.42360 0.04410 -1.70529 +H 0.52295 0.14047 -0.17982 +H 3.44148 -0.76790 -0.44583 +H 2.54924 -0.63948 1.06764 +H 2.33139 1.87023 0.75794 +H 4.85988 1.13396 -0.82732 +H 3.81154 3.79538 0.41091 +H 6.35125 3.05657 -1.15566 +H 5.28094 5.69402 0.08982 +H 6.15166 5.57884 -1.45016 +H 6.98208 5.19599 0.07035 + +15 +-1510.72 +C 1.01170 0.13868 -0.14596 +O 2.43081 0.03933 -0.16933 +C 3.10589 1.22685 -0.10530 +C 4.42308 1.33718 -0.24723 +C 4.81987 2.75562 -0.11013 +O 3.60529 3.49118 0.13446 +C 2.50164 2.56135 0.14463 +H 0.60098 -0.87241 -0.22369 +H 0.64622 0.71915 -0.99926 +H 0.66415 0.57317 0.79685 +H 5.10270 0.52119 -0.43149 +H 5.49815 2.90891 0.73417 +H 5.28347 3.13873 -1.02380 +H 1.80021 2.85810 -0.64030 +H 2.01370 2.62081 1.12165 + +17 +-1634.05 +C 1.54197 -0.63769 -0.95416 +O 2.24509 -0.08517 0.14979 +C 2.99578 1.13804 -0.07825 +C 4.22083 0.87621 -0.94658 +C 2.19701 2.40805 -0.44207 +O 2.84303 3.16792 0.61126 +C 3.33383 1.93767 1.20208 +H 0.88785 -1.43120 -0.58363 +H 2.24466 -1.07230 -1.67016 +H 0.92715 0.12193 -1.44510 +H 4.84515 1.77152 -1.04571 +H 3.93223 0.56930 -1.95688 +H 4.84092 0.08345 -0.51402 +H 1.11536 2.35585 -0.27942 +H 2.39644 2.83311 -1.42997 +H 4.39332 2.00824 1.46428 +H 2.75682 1.66994 2.09332 + +15 +-1515.24 +C 1.82267 -0.45935 -1.29111 +O 2.08239 0.15993 -0.03802 +C 3.02121 1.25702 -0.06040 +C 2.47468 2.61708 -0.57929 +C 3.17898 3.25743 0.62850 +O 3.53185 4.38618 0.89717 +C 3.31857 1.89448 1.32713 +H 1.10655 -1.27012 -1.13661 +H 2.74655 -0.87523 -1.70309 +H 1.39421 0.26530 -1.98902 +H 3.95051 0.95949 -0.56655 +H 1.38693 2.72631 -0.55218 +H 2.86248 2.93336 -1.54985 +H 4.31359 1.69151 1.72813 +H 2.55868 1.72215 2.09420 + +17 +-1639.23 +C 1.90190 -0.51611 -1.24211 +O 2.19007 0.08993 0.01014 +C 3.06112 1.23825 -0.03325 +C 2.43589 2.56307 -0.52064 +C 3.16820 3.28718 0.62457 +O 4.38835 3.97222 0.27713 +C 3.31607 1.92489 1.32660 +H 1.24743 -1.37447 -1.07085 +H 2.82588 -0.86270 -1.71368 +H 1.39060 0.19444 -1.89756 +H 4.00202 0.99886 -0.54735 +H 1.34364 2.60466 -0.44220 +H 2.72699 2.86488 -1.53081 +H 2.51862 3.97934 1.17162 +H 4.95716 3.31325 -0.15519 +H 4.29753 1.72518 1.76637 +H 2.54675 1.73069 2.08238 + +17 +-1636.48 +C 1.98346 -0.49989 -1.46509 +O 2.17100 0.00708 -0.15146 +C 3.03773 1.16128 -0.04401 +C 2.45920 2.52764 -0.44072 +O 2.92150 3.12796 0.79523 +C 3.14987 1.80419 1.35479 +C 4.49976 1.72673 2.03721 +H 1.31599 -1.36356 -1.41295 +H 2.94189 -0.81657 -1.88595 +H 1.52794 0.26266 -2.10315 +H 4.01395 0.96146 -0.50340 +H 1.36939 2.57983 -0.52475 +H 2.92208 2.99044 -1.31638 +H 2.33199 1.53334 2.03473 +H 5.30455 2.06818 1.37842 +H 4.71979 0.69758 2.33733 +H 4.51243 2.34960 2.93703 + +15 +-1509.49 +C 1.00665 0.07975 -0.02014 +O 2.42323 0.04499 -0.14253 +C 3.04616 1.25985 -0.13834 +C 4.35580 1.43772 -0.26204 +O 4.79926 2.74071 -0.20140 +C 3.57963 3.51430 -0.18181 +C 2.39529 2.57434 0.05418 +H 0.64212 -0.95166 -0.02604 +H 0.55429 0.60308 -0.86869 +H 0.70432 0.54002 0.92608 +H 5.12394 0.69234 -0.37688 +H 3.48850 4.02780 -1.14650 +H 3.65330 4.27509 0.60260 +H 1.59079 2.77851 -0.65764 +H 2.00765 2.68228 1.07229 + +17 +-1638.17 +C 0.50606 0.50627 0.35199 +O 1.71808 0.44084 -0.39217 +C 2.81570 1.18057 0.19789 +C 3.54991 0.44382 1.28685 +O 3.86541 -0.87081 0.84037 +C 3.61784 1.97565 -0.80330 +C 2.73748 2.68582 0.18515 +H 0.66526 0.19113 1.38665 +H -0.21532 -0.17156 -0.11113 +H 0.09797 1.52005 0.32485 +H 2.92639 0.36205 2.18186 +H 4.48211 0.94388 1.56729 +H 3.15662 -1.11292 0.21412 +H 3.30255 1.94800 -1.84022 +H 4.69157 2.03875 -0.67170 +H 3.21823 3.23337 0.98729 +H 1.84202 3.15853 -0.19714 + +15 +-1512.16 +C 2.16779 -0.39125 -1.59912 +O 2.16910 0.24286 -0.32710 +C 3.18644 1.23031 -0.20520 +C 3.42593 1.57029 1.27380 +O 3.44324 3.00962 1.42163 +C 2.91489 3.45926 0.23259 +C 2.72920 2.54613 -0.71233 +H 1.35924 -1.12716 -1.61391 +H 3.11465 -0.91363 -1.76679 +H 1.99087 0.33407 -2.39855 +H 4.11806 0.90717 -0.68451 +H 4.39146 1.18034 1.61485 +H 2.64634 1.16241 1.92894 +H 2.73025 4.51985 0.19003 +H 2.34371 2.73824 -1.70075 + +15 +-1513.75 +C 2.33400 -0.29903 -1.64242 +O 2.16649 0.53226 -0.50546 +C 3.27491 1.39466 -0.30128 +O 3.50643 1.57825 1.10521 +C 3.01931 2.87634 1.47690 +C 2.80078 3.59903 0.20250 +C 2.94139 2.74882 -0.81405 +H 1.43309 -0.90744 -1.76015 +H 3.18836 -0.96895 -1.50421 +H 2.46845 0.30225 -2.54689 +H 4.19822 1.00054 -0.74046 +H 3.77239 3.36608 2.10013 +H 2.09081 2.76511 2.04464 +H 2.53137 4.64077 0.12472 +H 2.80592 2.98519 -1.85695 + +19 +-1837.51 +C 1.26392 0.92561 -0.39538 +O 2.61991 0.72124 -0.02393 +C 3.41114 1.88190 -0.26850 +C 4.80923 1.59535 0.17242 +C 5.85005 1.12058 -0.81261 +C 5.93823 2.51107 -0.23749 +C 7.00789 2.85471 0.74252 +H 0.69899 0.02454 -0.14395 +H 1.18624 1.09832 -1.47267 +H 0.83630 1.76974 0.15380 +H 3.01426 2.72341 0.31133 +H 3.37196 2.13668 -1.33465 +H 4.83142 1.17630 1.17232 +H 5.56818 1.01649 -1.85440 +H 6.55445 0.36813 -0.47413 +H 5.71537 3.34354 -0.89590 +H 7.26479 2.00669 1.38570 +H 6.67971 3.67935 1.38212 +H 7.91372 3.16973 0.21644 + +21 +-2050.36 +C 1.74173 -0.47395 1.21406 +C 2.63381 -0.17618 0.01902 +C 3.01249 1.27551 -0.03658 +C 4.27364 1.72586 0.05148 +C 4.65224 3.18485 -0.01862 +C 5.31800 3.62247 1.28519 +C 5.58150 3.43204 -1.20639 +H 1.45555 -1.53024 1.21711 +H 0.82522 0.12419 1.18451 +H 2.25877 -0.26048 2.15525 +H 2.10416 -0.43579 -0.90497 +H 3.52487 -0.81371 0.06567 +H 2.19555 1.98325 -0.16888 +H 5.08869 1.01455 0.17973 +H 3.75210 3.79664 -0.16064 +H 6.24091 3.06234 1.47514 +H 4.64852 3.46750 2.13893 +H 5.57276 4.68750 1.25103 +H 6.51432 2.86392 -1.11387 +H 5.84106 4.49375 -1.28062 +H 5.10169 3.13979 -2.14731 + +17 +-1633.1 +C 1.18026 0.25081 0.11715 +O 2.60141 0.24194 0.13578 +C 3.13508 1.56122 0.04806 +C 4.62424 1.46420 0.10196 +C 5.44538 1.44965 -1.16320 +C 5.46585 2.65599 -0.26680 +O 6.65965 2.84879 0.50285 +H 0.82832 -0.77667 0.24016 +H 0.81499 0.63388 -0.83977 +H 0.78680 0.85463 0.94056 +H 2.77994 2.15565 0.89723 +H 2.79739 2.03367 -0.88206 +H 4.95068 0.84702 0.93058 +H 4.93360 1.53812 -2.11488 +H 6.31907 0.81150 -1.19582 +H 4.96277 3.54868 -0.62497 +H 7.03023 2.01092 0.82855 + +19 +-1836.17 +C 1.16496 0.80643 -1.27109 +O 2.58362 0.84690 -1.20525 +C 3.03921 1.36535 0.04315 +C 4.55650 1.38367 0.02296 +C 5.23535 2.44783 -0.88069 +C 6.31012 2.58700 0.21651 +C 5.24842 2.08842 1.21896 +H 0.87651 0.38157 -2.23599 +H 0.75036 1.81670 -1.19601 +H 0.76092 0.17322 -0.47534 +H 2.68374 0.72003 0.85550 +H 2.63430 2.37374 0.19229 +H 4.96401 0.37659 -0.14605 +H 4.64498 3.35941 -1.03368 +H 5.59251 2.08958 -1.84973 +H 7.15680 1.90262 0.09415 +H 6.68859 3.59772 0.38759 +H 5.61743 1.42935 2.00899 +H 4.66270 2.89624 1.67393 + +19 +-1838.28 +C 1.20162 2.23378 1.12132 +O 2.61762 2.12040 1.13214 +C 3.09274 1.36877 0.01612 +C 4.60067 1.30416 0.08558 +C 5.14068 0.45672 1.20747 +C 5.38201 1.33454 -1.21328 +C 5.38593 2.53716 -0.31296 +H 0.89628 2.81418 1.99579 +H 0.73736 1.24472 1.17871 +H 0.86565 2.75668 0.22091 +H 2.76356 1.85318 -0.91145 +H 2.67415 0.35602 0.04500 +H 6.23660 0.45860 1.23129 +H 4.81111 -0.58130 1.09187 +H 4.78679 0.82520 2.17570 +H 4.84010 1.40697 -2.14977 +H 6.29585 0.75448 -1.28519 +H 6.29618 2.76865 0.22922 +H 4.83362 3.41660 -0.62647 + +17 +-1634.58 +C 1.49681 1.32938 -0.73326 +O 2.86829 0.97153 -0.62690 +C 3.58313 1.88182 0.21386 +C 5.03214 1.42574 0.29829 +C 5.87347 1.53061 -0.98018 +C 6.82139 2.36508 -0.12649 +O 5.86337 2.42409 0.95793 +H 1.00614 0.61698 -1.40175 +H 1.39313 2.33346 -1.15610 +H 1.01212 1.28050 0.24651 +H 3.13387 1.88444 1.21350 +H 3.51709 2.89253 -0.20566 +H 5.13333 0.45947 0.80925 +H 5.41045 2.07855 -1.80578 +H 6.28502 0.58627 -1.34482 +H 7.74143 1.86186 0.18486 +H 7.05201 3.35840 -0.51975 + +17 +-1635.49 +C 2.87577 -0.93969 0.77245 +O 4.05840 -0.49386 0.12358 +C 4.24089 0.91300 0.28043 +C 5.55320 1.29955 -0.33592 +C 6.79574 0.82203 0.34377 +C 5.60710 1.66902 -1.79992 +O 5.61467 2.66849 -0.76830 +H 2.77103 -2.01425 0.59910 +H 1.99671 -0.43201 0.36296 +H 2.94303 -0.76579 1.85094 +H 4.24100 1.17349 1.34546 +H 3.40870 1.43858 -0.20367 +H 7.69206 1.30869 -0.05676 +H 6.91157 -0.25745 0.21044 +H 6.75493 1.03325 1.41803 +H 4.70934 1.56542 -2.39629 +H 6.52794 1.50366 -2.34607 + +17 +-1632.86 +C 1.43897 1.63721 1.87577 +O 2.78601 1.26813 1.60632 +C 3.25090 1.82818 0.37877 +C 4.68397 1.38616 0.17419 +C 5.40814 2.02410 -1.01305 +O 6.48072 2.49289 -0.16275 +C 5.74385 2.09723 1.02014 +H 1.12232 1.13695 2.79475 +H 0.78183 1.32154 1.06088 +H 1.36508 2.71997 2.02244 +H 3.17115 2.92112 0.41968 +H 2.62597 1.46149 -0.44340 +H 4.79171 0.29419 0.18741 +H 4.89997 2.86120 -1.50191 +H 5.76883 1.32075 -1.76932 +H 6.33822 1.44528 1.66672 +H 5.41140 2.97325 1.58487 + +17 +-1634.6 +C 1.34915 2.87958 -0.56139 +O 2.62652 2.82495 0.05879 +C 3.30159 1.60321 -0.23978 +C 4.62461 1.62133 0.44527 +O 5.70566 1.04151 -0.30163 +C 5.75531 2.45857 -0.08925 +C 6.85185 2.91677 0.80326 +H 0.90109 3.85172 -0.34002 +H 0.69911 2.09542 -0.16246 +H 1.44176 2.77745 -1.64682 +H 3.41985 1.50633 -1.32573 +H 2.71035 0.75651 0.12673 +H 4.56213 1.43121 1.50759 +H 5.57169 3.12084 -0.92451 +H 7.10873 2.16598 1.55825 +H 6.55637 3.83424 1.32195 +H 7.75123 3.13062 0.21712 + +17 +-1638.95 +C 3.40693 -0.05528 1.64650 +O 4.61373 0.21944 0.94833 +C 4.56968 1.50593 0.31973 +C 5.88179 1.72621 -0.38272 +O 7.03015 1.25379 0.34331 +C 5.98186 1.62161 -1.88098 +C 6.10396 2.96226 -1.21043 +H 3.50650 -1.02735 2.13799 +H 2.56443 -0.10085 0.94894 +H 3.22213 0.70516 2.41208 +H 4.43591 2.27766 1.08680 +H 3.72915 1.54729 -0.38198 +H 6.77639 0.44216 0.82591 +H 5.08366 1.41626 -2.44996 +H 6.88012 1.18013 -2.29758 +H 7.08490 3.42356 -1.17091 +H 5.28731 3.66429 -1.32402 + +19 +-1836.25 +C 1.07373 2.28183 -1.28414 +O 2.48909 2.16396 -1.30070 +C 2.99881 1.70795 -0.04547 +C 4.52112 1.60715 -0.13305 +C 5.17125 2.96243 -0.18673 +C 5.78240 3.57507 1.04753 +C 6.66851 3.07530 -0.06017 +H 0.74806 2.64658 -2.26225 +H 0.75683 2.99907 -0.52102 +H 0.61068 1.30719 -1.10296 +H 2.58140 0.71688 0.16603 +H 2.70101 2.40038 0.75036 +H 4.80075 1.05515 -1.03790 +H 4.89364 1.04365 0.73057 +H 4.69445 3.61894 -0.90741 +H 5.77118 3.01420 1.97463 +H 5.69162 4.64753 1.17805 +H 7.17078 3.80857 -0.68136 +H 7.24398 2.17366 0.11307 + +17 +-1695.82 +C 3.69806 -0.73914 -1.26703 +O 2.76020 0.07629 -0.57562 +C 3.19709 1.29410 -0.13479 +C 4.40480 1.86523 -0.26157 +C 4.75828 3.19423 0.24960 +C 5.04595 3.35194 1.71969 +C 6.16591 3.44289 0.72519 +H 3.19392 -1.66854 -1.54822 +H 4.54436 -0.99606 -0.62106 +H 4.04141 -0.25051 -2.18485 +H 2.38158 1.79488 0.37753 +H 5.19663 1.34000 -0.78873 +H 4.25798 4.01770 -0.25135 +H 5.00695 2.47765 2.36032 +H 4.71848 4.26576 2.20307 +H 6.59767 4.41931 0.53525 +H 6.88540 2.63223 0.70092 + +19 +-1912.62 +C 2.42883 -0.89388 -1.13356 +C 3.62815 -0.31426 -0.39904 +C 3.25148 0.91364 0.37973 +C 3.78291 2.12656 0.15913 +C 3.45984 3.34699 0.88183 +C 2.43305 3.31176 1.98149 +C 4.07792 4.49644 0.56140 +H 2.72089 -1.79514 -1.68162 +H 2.02177 -0.17618 -1.85353 +H 1.63045 -1.16716 -0.43562 +H 4.42252 -0.09555 -1.12246 +H 4.02611 -1.06264 0.29578 +H 2.51102 0.76508 1.16191 +H 4.52686 2.22411 -0.63214 +H 1.46132 2.98586 1.59511 +H 2.28588 4.29797 2.43642 +H 2.74338 2.63012 2.78115 +H 4.82193 4.55290 -0.22696 +H 3.85584 5.42242 1.08352 + +17 +-1694.6 +C 3.90696 -0.00118 -1.26361 +O 2.90675 0.77514 -0.61086 +C 3.40336 1.92504 -0.00570 +C 2.65805 3.03175 -0.13247 +C 4.67450 1.89169 0.74482 +C 4.71925 2.39132 2.16861 +C 4.81779 0.92178 1.89215 +H 3.40127 -0.75542 -1.87375 +H 4.53425 -0.52535 -0.53646 +H 4.52045 0.61709 -1.92799 +H 1.72344 3.00972 -0.68256 +H 2.96191 3.97254 0.31175 +H 5.55339 2.07772 0.13501 +H 3.80868 2.75335 2.63266 +H 5.61451 2.90883 2.49317 +H 5.77852 0.44012 2.02988 +H 3.96917 0.30041 2.15776 + +19 +-1837.87 +C 4.06314 -0.91488 0.27866 +O 3.50095 0.06851 1.13490 +C 3.43225 1.36581 0.53483 +C 2.41184 2.16790 1.33736 +C 4.78473 2.02335 0.59664 +C 5.68001 2.06326 -0.61892 +C 5.04367 3.32758 -0.11654 +H 4.02916 -1.87785 0.79735 +H 5.10801 -0.68670 0.05164 +H 3.48337 -1.00019 -0.64556 +H 3.07013 1.28065 -0.49829 +H 2.72159 2.26335 2.38379 +H 1.44113 1.66022 1.33758 +H 2.27918 3.17372 0.92599 +H 5.25201 1.88964 1.56705 +H 5.31422 1.65323 -1.55303 +H 6.74502 1.93411 -0.46592 +H 5.67927 4.05475 0.37981 +H 4.25060 3.76756 -0.70952 + +17 +-1632.42 +C 1.71303 1.49779 1.89183 +O 3.04237 1.66737 1.41611 +C 3.12986 1.43737 0.00906 +C 4.57623 1.61063 -0.44462 +C 5.04008 3.02751 -0.29448 +C 5.99385 3.42505 0.80026 +O 6.44084 3.21163 -0.54662 +H 1.69871 1.72253 2.96142 +H 1.38558 0.46410 1.74650 +H 1.03104 2.18468 1.38130 +H 2.47401 2.13943 -0.51899 +H 2.80222 0.41424 -0.20833 +H 4.65543 1.32659 -1.49978 +H 5.22416 0.93817 0.13001 +H 4.36108 3.76419 -0.70143 +H 6.27120 2.68892 1.54499 +H 5.96326 4.44432 1.16278 + +15 +-1489.8 +C 3.90591 -1.10544 0.00095 +O 2.90308 -0.09745 -0.06495 +C 3.32455 1.20187 -0.10169 +C 4.57381 1.69296 -0.09119 +C 4.92203 3.11733 -0.13186 +C 4.90347 3.90361 1.15536 +O 6.12722 3.61717 0.46959 +H 3.40473 -2.07777 0.02790 +H 4.50057 -1.00655 0.91497 +H 4.54587 -1.07942 -0.88676 +H 2.45449 1.84922 -0.14283 +H 5.42469 1.01986 -0.05270 +H 4.59655 3.62651 -1.03398 +H 4.72546 3.38782 2.09051 +H 4.54045 4.92291 1.12662 + +15 +-1491.06 +C 1.79352 0.15233 -1.30442 +O 3.07471 0.33291 -0.71353 +C 3.38368 1.56694 -0.16879 +C 2.55102 2.62472 -0.17170 +C 4.72544 1.64686 0.44810 +C 5.91997 1.77848 -0.46491 +O 5.53975 2.83365 0.42429 +H 1.73121 -0.87967 -1.66233 +H 1.66250 0.81519 -2.16565 +H 0.99693 0.30025 -0.56811 +H 1.56188 2.61387 -0.60895 +H 2.86664 3.56296 0.27716 +H 4.83503 1.00583 1.31681 +H 5.75913 1.93802 -1.52363 +H 6.81023 1.21292 -0.22292 + +17 +-1633.64 +C 4.14580 -0.77997 0.27372 +O 3.66936 0.24548 1.13328 +C 3.44456 1.48961 0.45830 +C 2.54161 2.32517 1.36045 +C 4.75126 2.19107 0.23409 +C 5.40720 2.22141 -1.12452 +O 4.67601 3.34462 -0.61801 +H 4.20660 -1.70775 0.85018 +H 5.14703 -0.54174 -0.09706 +H 3.45840 -0.93732 -0.56369 +H 2.91643 1.30816 -0.48584 +H 3.01335 2.50343 2.33393 +H 1.60080 1.79874 1.55474 +H 2.31244 3.29606 0.90820 +H 5.36760 2.25723 1.12089 +H 4.96217 1.66537 -1.93912 +H 6.48508 2.30776 -1.17046 + +17 +-1705.99 +C 1.27229 -0.08972 -0.78436 +O 2.51248 -0.19920 -0.09140 +C 3.18407 0.99502 -0.04753 +C 4.52409 1.08746 0.01963 +C 5.40478 -0.13449 0.02928 +C 5.14418 2.40582 0.08276 +C 6.45759 2.66220 0.14232 +H 0.81744 -1.08352 -0.82481 +H 1.42966 0.25917 -1.81041 +H 0.58651 0.57976 -0.25375 +H 2.53331 1.86126 -0.04270 +H 4.83384 -1.06739 -0.01811 +H 6.00311 -0.17188 0.94623 +H 6.08052 -0.12923 -0.83284 +H 4.46845 3.26080 0.08148 +H 7.21114 1.88272 0.14918 +H 6.81285 3.68727 0.18697 + +15 +-1548.03 +C 0.95746 0.30876 -0.61179 +O 2.25685 0.07013 -0.07545 +C 3.03571 1.19799 -0.07962 +C 4.37554 1.16827 0.00000 +C 5.15892 -0.11200 0.08633 +C 5.07854 2.38590 0.00000 +C 5.67362 3.41661 0.00000 +H 0.41708 -0.64182 -0.62670 +H 1.02279 0.68442 -1.63846 +H 0.40090 1.01064 0.01808 +H 2.47971 2.12710 -0.13016 +H 4.52135 -1.00118 0.07582 +H 5.74424 -0.13696 1.01152 +H 5.84924 -0.19194 -0.76008 +H 6.20767 4.33809 0.00080 + +17 +-1708.19 +C 3.60313 -1.22509 0.10853 +O 2.69816 -0.18877 0.47503 +C 3.13106 1.09893 0.31385 +C 4.30799 1.54289 -0.14917 +C 4.62381 2.94842 -0.26523 +C 5.80159 3.38796 -0.73330 +C 6.16125 4.83182 -0.86809 +H 3.11018 -2.18465 0.29109 +H 4.50893 -1.18821 0.72249 +H 3.85076 -1.17008 -0.95666 +H 2.33731 1.76951 0.63305 +H 5.08080 0.84537 -0.46058 +H 3.86247 3.66243 0.04388 +H 6.56617 2.67947 -1.04423 +H 5.35443 5.49356 -0.53832 +H 6.38703 5.06215 -1.91383 +H 7.05008 5.05063 -0.26840 + +19 +-1845.23 +C 3.22581 -1.20356 0.92123 +O 2.94831 -0.43318 -0.24243 +C 3.63110 0.74127 -0.39101 +C 4.55220 1.29258 0.41298 +C 5.22364 2.61162 0.11491 +C 4.91361 3.62176 1.21916 +C 6.73259 2.41649 -0.02757 +H 2.60028 -2.10051 0.88855 +H 2.97097 -0.64730 1.82927 +H 4.27306 -1.52264 0.93920 +H 3.31042 1.21308 -1.31481 +H 4.85565 0.79899 1.33163 +H 4.84420 3.01791 -0.83169 +H 5.28400 3.28127 2.19263 +H 3.83393 3.78559 1.30843 +H 5.38036 4.58833 1.00144 +H 7.17784 2.02617 0.89475 +H 7.22503 3.36640 -0.26225 +H 6.96249 1.71338 -0.83602 + +17 +-1758.48 +C 1.95091 -0.43446 1.65192 +C 2.47020 -0.04795 0.27580 +C 3.02641 1.34463 0.27133 +C 4.30674 1.63646 0.00000 +C 4.77607 2.96181 0.00000 +C 5.17335 4.08371 0.00000 +C 5.65537 5.44488 0.00000 +H 1.53788 -1.44834 1.62873 +H 1.15883 0.24509 1.98269 +H 2.75298 -0.41286 2.39730 +H 1.65169 -0.10210 -0.45111 +H 3.22708 -0.77494 -0.04143 +H 2.32674 2.14977 0.49419 +H 5.01732 0.84785 -0.22896 +H 4.86156 6.14397 -0.28056 +H 6.47860 5.57142 -0.70981 +H 6.02049 5.73362 0.99040 + +17 +-1707.42 +C 5.10328 -0.33515 -0.45776 +O 3.71372 -0.03764 -0.53657 +C 3.30902 1.19213 -0.08810 +C 4.04874 2.20116 0.39666 +C 3.53360 3.48149 0.86557 +C 2.04857 3.72622 0.87590 +C 4.38589 4.42823 1.29265 +H 5.25372 -1.34672 -0.84535 +H 5.44750 -0.31702 0.58119 +H 5.68787 0.35361 -1.07580 +H 2.23010 1.24126 -0.18784 +H 5.12849 2.08693 0.45828 +H 1.63912 3.67702 -0.13883 +H 1.80038 4.71507 1.27859 +H 1.53738 2.98620 1.50116 +H 5.46140 4.28096 1.29890 +H 4.02829 5.38909 1.65024 + +15 +-1552.41 +C 1.02812 0.07861 -0.60284 +O 2.36258 -0.06286 -0.12268 +C 3.04698 1.12386 -0.13175 +C 4.37554 1.16827 0.00000 +C 5.07854 2.38590 0.00000 +C 5.67362 3.41661 0.00000 +C 6.39562 4.66715 0.00000 +H 0.56126 -0.91042 -0.60455 +H 1.02185 0.46443 -1.62798 +H 0.44610 0.73227 0.05559 +H 2.43800 2.01306 -0.23525 +H 4.93689 0.24593 0.11020 +H 5.71554 5.51475 -0.12899 +H 7.12790 4.69940 -0.81258 +H 6.93443 4.81111 0.94155 + +17 +-1699.71 +C 4.98865 -0.70104 1.29863 +O 3.64847 -0.42773 0.90626 +C 3.37434 0.83362 0.45774 +C 4.20424 1.87601 0.29996 +C 3.75473 3.21642 -0.20585 +C 4.02931 4.29457 0.80212 +C 4.81455 5.35678 0.57923 +H 5.03558 -1.74112 1.63464 +H 5.28877 -0.06196 2.13554 +H 5.67588 -0.58767 0.45396 +H 2.31559 0.89515 0.22514 +H 5.26188 1.78916 0.52773 +H 2.68068 3.21359 -0.42712 +H 4.27181 3.42369 -1.15040 +H 3.54169 4.19442 1.77028 +H 5.31724 5.50684 -0.37098 +H 4.96827 6.10449 1.35124 + +15 +-1542.93 +C 3.67459 -0.98744 0.24104 +O 2.68821 0.03550 0.31801 +C 3.11912 1.32761 0.20597 +C 4.36848 1.79247 0.05298 +C 4.69908 3.25175 -0.05921 +C 5.36170 3.51118 -1.34537 +C 5.90255 3.72306 -2.39537 +H 3.16747 -1.95241 0.33343 +H 4.39170 -0.90226 1.06406 +H 4.18621 -0.96629 -0.72691 +H 2.25675 1.98530 0.25761 +H 5.21491 1.11435 0.01059 +H 5.36330 3.52975 0.76665 +H 3.79973 3.87193 0.02808 +H 6.38057 3.90634 -3.33079 + +17 +-1708.57 +C 1.05912 0.03175 -0.29901 +O 2.47305 0.15792 -0.23031 +C 3.00496 1.41723 -0.06619 +C 2.30687 2.56007 0.03511 +C 4.45905 1.44277 -0.00529 +C 5.26100 0.36969 -0.08580 +C 6.75189 0.43313 -0.01909 +H 0.82198 -1.02840 -0.42925 +H 0.65780 0.57405 -1.16134 +H 0.58936 0.36934 0.63055 +H 1.22572 2.59519 -0.00424 +H 2.80501 3.51615 0.16365 +H 4.91644 2.42365 0.11666 +H 4.83222 -0.62336 -0.20702 +H 7.11861 1.45794 0.09633 +H 7.18375 0.01753 -0.93456 +H 7.11223 -0.15594 0.82976 + +19 +-1846.88 +C 3.91605 2.63869 -3.12455 +O 4.95288 2.18182 -2.26531 +C 4.62829 1.86567 -0.96258 +C 3.40079 1.94645 -0.41947 +C 5.81736 1.39522 -0.13855 +C 6.39992 0.09864 -0.70543 +C 6.89376 2.47930 -0.05246 +H 4.35709 2.84182 -4.10482 +H 3.48007 3.57128 -2.75197 +H 3.14740 1.86966 -3.25409 +H 2.52908 2.27579 -0.97033 +H 3.23282 1.67633 0.61848 +H 5.48842 1.18261 0.88691 +H 6.79373 0.23825 -1.71861 +H 5.63865 -0.68862 -0.74459 +H 7.22064 -0.26267 -0.07573 +H 7.32071 2.70782 -1.03545 +H 7.71316 2.15698 0.59951 +H 6.48346 3.40702 0.36181 + +17 +-1703.97 +C 2.07523 -0.54499 -0.34670 +O 3.36172 0.05841 -0.30702 +C 3.43272 1.40117 -0.02090 +C 2.39236 2.23107 0.17250 +C 4.80509 1.88394 0.04855 +C 5.64923 1.65543 -1.17447 +C 5.29429 2.48604 1.14571 +H 2.20854 -1.60788 -0.56908 +H 1.46204 -0.10992 -1.14239 +H 1.57382 -0.46476 0.62347 +H 1.36150 1.90758 0.12214 +H 2.55314 3.28515 0.37817 +H 5.76531 0.58598 -1.37882 +H 6.65333 2.07865 -1.06056 +H 5.19166 2.12962 -2.04964 +H 4.68765 2.63092 2.03442 +H 6.32131 2.83351 1.18925 + +15 +-1551.07 +C 1.06182 -0.13508 -0.21363 +O 2.48054 -0.06235 -0.19863 +C 3.06150 1.16827 0.00000 +C 2.41458 2.32976 0.18693 +C 4.46750 1.16827 0.00000 +C 5.65766 1.16827 0.00000 +C 7.10166 1.16827 0.00000 +H 0.77970 -1.17867 -0.38229 +H 0.64637 0.46162 -1.03250 +H 0.64221 0.17472 0.74934 +H 1.33587 2.41119 0.19987 +H 2.96608 3.25397 0.33588 +H 7.49566 2.18914 -0.01161 +H 7.49570 0.64779 -0.87829 +H 7.49570 0.66790 0.88990 + +17 +-1701.38 +C 1.82109 -0.17768 -1.00648 +O 3.10411 0.36485 -0.72042 +C 3.16972 1.64549 -0.20908 +C 2.12319 2.46793 -0.01886 +C 4.58325 2.08617 0.11230 +C 5.16773 1.31270 1.26323 +C 5.59899 1.85681 2.40879 +H 1.96147 -1.20317 -1.36106 +H 1.32621 0.38906 -1.80146 +H 1.20038 -0.21580 -0.10536 +H 1.10162 2.19199 -0.24804 +H 2.26830 3.46592 0.38393 +H 4.61407 3.16283 0.32269 +H 5.21245 1.93104 -0.77279 +H 5.24396 0.23509 1.12828 +H 5.54635 2.92577 2.58916 +H 6.01312 1.23335 3.19520 + +15 +-1543.69 +C 1.52065 0.01424 -0.66608 +O 2.90261 0.34588 -0.61150 +C 3.25964 1.55423 -0.04730 +C 2.40752 2.47749 0.43340 +C 4.75341 1.79558 -0.05238 +C 5.37968 1.19810 1.13755 +C 5.89815 0.72130 2.11162 +H 1.42849 -0.96693 -1.14131 +H 0.96769 0.73564 -1.27653 +H 1.09498 -0.05683 0.34004 +H 1.33292 2.34705 0.44359 +H 2.77976 3.40682 0.85488 +H 4.96835 2.87099 -0.07991 +H 5.19145 1.37284 -0.96430 +H 6.35381 0.29871 2.97644 + +19 +-1904.81 +C 2.58176 -1.10436 1.18026 +C 3.17722 -0.44032 -0.05162 +C 3.08940 1.05601 0.03509 +C 4.15595 1.87176 0.00704 +C 4.07529 3.36941 0.07997 +C 4.80580 3.89324 1.28227 +C 5.85416 4.72461 1.22820 +H 2.65167 -2.19328 1.09333 +H 1.52501 -0.84288 1.29968 +H 3.11299 -0.80192 2.08879 +H 2.63337 -0.77345 -0.94308 +H 4.21703 -0.76718 -0.17008 +H 2.08990 1.47917 0.11507 +H 5.15499 1.44944 -0.08482 +H 3.03250 3.70419 0.13313 +H 4.49393 3.78588 -0.84399 +H 4.43746 3.57131 2.25471 +H 6.25538 5.07766 0.28314 +H 6.33593 5.07018 2.13785 + +17 +-1703.97 +C 2.56946 -0.60380 0.95715 +O 2.12224 0.70473 0.63078 +C 3.05309 1.65586 0.26013 +C 2.43318 2.92727 -0.08571 +C 1.19226 3.30043 0.25643 +C 4.38230 1.44587 0.18264 +C 5.45892 2.42318 -0.17954 +H 1.69153 -1.20530 1.21120 +H 3.22842 -0.58629 1.83108 +H 3.06195 -1.07629 0.10107 +H 3.01732 3.62671 -0.67618 +H 0.54452 2.66252 0.84985 +H 0.80111 4.26574 -0.04670 +H 4.78430 0.46706 0.42896 +H 5.10707 3.44965 -0.29904 +H 5.94116 2.11401 -1.11186 +H 6.21909 2.43269 0.60872 + +15 +-1539.91 +C 1.25764 -0.29851 -0.57883 +O 2.49676 -0.07970 0.07895 +C 3.06150 1.16827 0.00000 +C 2.43246 2.36006 -0.03693 +C 0.97996 2.66911 0.10531 +C 4.46750 1.16827 0.00000 +C 5.65766 1.16827 0.00000 +H 1.18945 -1.36543 -0.81428 +H 1.18154 0.25452 -1.52017 +H 0.42328 -0.06305 0.08742 +H 3.05439 3.25280 -0.11661 +H 0.47189 1.97815 0.78178 +H 0.48636 2.67170 -0.87065 +H 0.86254 3.66746 0.54146 +H 6.72232 1.16151 0.00199 + +17 +-1692.18 +C 1.18109 -0.57564 0.21377 +O 2.48780 -0.16351 0.59172 +C 2.74257 1.20615 0.27544 +C 2.33493 2.04647 1.45427 +C 1.47122 3.07122 1.40672 +C 4.22103 1.31375 0.02608 +C 4.78121 1.73125 -1.11832 +H 1.06825 -1.63268 0.46993 +H 1.03927 -0.46511 -0.86602 +H 0.42087 -0.00436 0.75504 +H 2.19282 1.49816 -0.62937 +H 2.77467 1.77444 2.41132 +H 0.99876 3.37796 0.47955 +H 1.22086 3.62411 2.30663 +H 4.86931 1.00410 0.84292 +H 4.18221 2.03357 -1.97108 +H 5.86112 1.76593 -1.22396 + +15 +-1534.11 +C 2.51573 -0.82158 -0.92038 +O 2.38236 0.01908 0.21842 +C 2.89401 1.33855 0.00000 +C 2.38813 2.17675 1.14013 +C 1.64965 3.28931 1.01558 +C 4.33801 1.33855 0.00000 +C 5.52817 1.33855 0.00000 +H 2.00519 -1.76522 -0.70937 +H 3.56871 -1.04207 -1.11961 +H 2.05190 -0.36613 -1.80057 +H 2.50137 1.72571 -0.94851 +H 2.63608 1.82150 2.13846 +H 1.36176 3.68004 0.04496 +H 1.31289 3.82891 1.89532 +H 6.59361 1.33742 0.00780 + +19 +-1844.87 +C 1.47425 -0.10602 -0.78271 +O 2.36512 0.12939 0.30595 +C 3.05593 1.32374 0.15700 +C 2.21149 2.56483 0.25929 +C 4.40187 1.30896 0.05425 +C 5.19729 0.02708 0.06147 +C 5.25502 2.54120 -0.09236 +H 1.09231 -1.12697 -0.68976 +H 1.99271 -0.02131 -1.74411 +H 0.62112 0.57879 -0.74687 +H 1.34328 2.38311 0.90249 +H 1.85073 2.86332 -0.72974 +H 2.75224 3.40399 0.70560 +H 4.57839 -0.86671 0.18276 +H 5.91942 0.03871 0.88478 +H 5.74715 -0.08043 -0.87952 +H 4.67782 3.44875 -0.28517 +H 5.94339 2.42443 -0.93668 +H 5.84711 2.69929 0.81480 + +17 +-1708.55 +C 2.79991 -0.14512 -0.24274 +O 1.97171 0.99832 -0.07251 +C 2.55672 2.25223 -0.03478 +C 1.50743 3.31390 0.16616 +C 3.87952 2.48732 -0.16306 +C 4.54379 3.77220 -0.12575 +C 5.86759 3.90840 -0.28351 +H 2.15609 -1.02963 -0.23876 +H 3.50887 -0.24229 0.58567 +H 3.31958 -0.11257 -1.20560 +H 0.98766 3.14526 1.11542 +H 0.76802 3.25977 -0.64032 +H 1.89468 4.33375 0.18181 +H 4.55640 1.64984 -0.31066 +H 3.95611 4.66890 0.03904 +H 6.52338 3.06027 -0.45222 +H 6.32676 4.89166 -0.24692 + +15 +-1547.88 +C 1.42258 -0.38917 -0.83668 +O 2.48977 -0.21360 0.09239 +C 3.03900 1.06354 0.06657 +C 2.08758 2.21853 0.22476 +C 4.37554 1.16827 0.00000 +C 5.07854 2.38590 0.00000 +C 5.67362 3.41661 0.00000 +H 1.20214 -1.45891 -0.89707 +H 1.70545 -0.04150 -1.83614 +H 0.51831 0.12212 -0.49230 +H 1.35608 1.99877 1.00988 +H 1.55016 2.40437 -0.71042 +H 2.58957 3.14740 0.51040 +H 4.96494 0.25776 -0.06706 +H 6.20688 4.33857 0.00132 + +19 +-1839.39 +C 3.00612 -0.43579 1.15436 +O 2.73173 0.31851 -0.01853 +C 3.02409 1.72560 0.05114 +C 2.44759 2.31890 -1.24558 +C 2.31115 2.39454 1.23819 +C 4.53038 1.90149 0.01006 +C 5.30258 2.59111 0.86198 +H 2.90295 -1.49535 0.90398 +H 2.27898 -0.20721 1.93809 +H 4.02345 -0.26923 1.51825 +H 2.87365 1.83121 -2.13097 +H 2.63562 3.39552 -1.32141 +H 1.36487 2.15343 -1.29955 +H 2.71302 2.05757 2.20001 +H 1.24446 2.14195 1.24049 +H 2.40510 3.48555 1.20291 +H 5.02368 1.39055 -0.81684 +H 4.90037 3.12610 1.71520 +H 6.37832 2.63164 0.71674 + +17 +-1679.87 +C 1.09360 -0.30176 0.01611 +O 2.48627 -0.03634 0.01752 +C 2.89401 1.33855 0.00000 +C 2.39941 2.04866 -1.26815 +C 2.39903 2.08003 1.25107 +C 4.33801 1.33855 0.00000 +C 5.52817 1.33855 0.00000 +H 0.96045 -1.38751 0.03366 +H 0.61515 0.07551 -0.89086 +H 0.60708 0.10573 0.90545 +H 2.65794 1.47410 -2.16648 +H 2.83475 3.05060 -1.36840 +H 1.30977 2.16464 -1.26931 +H 2.65778 1.52743 2.16209 +H 1.31000 2.19539 1.24856 +H 2.83445 3.08338 1.32578 +H 6.59344 1.32734 0.00015 + +19 +-1843.18 +C 4.36073 -0.13727 2.13861 +O 3.68408 1.11327 2.10810 +C 3.46946 1.59711 0.77978 +C 2.35798 2.63946 0.85069 +C 4.73823 2.22551 0.27280 +C 5.37247 1.85450 -0.85160 +C 6.64192 2.47520 -1.33607 +H 4.44615 -0.45357 3.18197 +H 5.36899 -0.04929 1.72347 +H 3.79228 -0.89659 1.59259 +H 3.13425 0.77703 0.13276 +H 2.61458 3.45101 1.54196 +H 1.43746 2.18495 1.23383 +H 2.14701 3.07160 -0.13321 +H 5.15268 3.02167 0.88972 +H 4.96477 1.05273 -1.46327 +H 6.98122 3.28668 -0.68485 +H 6.49720 2.88213 -2.34123 +H 7.43174 1.71946 -1.38065 + +17 +-1748.32 +C 1.83767 -0.61218 -1.16241 +C 2.69652 -0.23869 0.03574 +C 3.00376 1.23062 0.05191 +C 4.24713 1.73572 -0.00886 +C 4.56825 3.20168 0.01116 +C 5.27763 3.57317 -1.21973 +C 5.85919 3.88118 -2.22546 +H 1.62092 -1.68516 -1.15223 +H 2.34743 -0.37834 -2.10322 +H 0.88314 -0.07509 -1.14906 +H 3.61745 -0.83310 0.01816 +H 2.16616 -0.49733 0.95917 +H 2.15159 1.90398 0.12046 +H 5.09875 1.05982 -0.07119 +H 5.19561 3.41570 0.88373 +H 3.65887 3.80501 0.11270 +H 6.37342 4.15074 -3.11911 + +21 +-2066.04 +C 0.98270 0.01847 -0.01569 +C 2.50052 0.01474 0.04565 +C 3.06933 1.12416 0.92453 +C 4.49793 0.65876 1.15734 +C 4.35949 -0.84842 1.39111 +C 5.59086 -1.62271 0.94325 +C 3.08030 -1.27044 0.64817 +H 0.61972 -0.80585 -0.63801 +H 0.61663 0.95608 -0.44664 +H 0.54065 -0.08977 0.98045 +H 2.89450 0.13236 -0.97260 +H 2.53055 1.19228 1.87729 +H 3.03012 2.10252 0.43631 +H 5.10745 0.86681 0.26926 +H 4.96113 1.16572 2.00897 +H 4.21075 -1.02741 2.46435 +H 5.77748 -1.49055 -0.12649 +H 5.46382 -2.69334 1.13480 +H 6.47898 -1.28421 1.48737 +H 3.26812 -2.01435 -0.13386 +H 2.38107 -1.72316 1.36153 + +17 +-1673.89 +C -1.78793 0.94655 0.36075 +C -1.41227 -0.42709 -0.11912 +C -0.35917 -1.32369 0.40249 +C 0.74340 -0.68024 -0.35427 +C 2.01758 -0.11621 0.10288 +C 0.83332 0.82103 0.03380 +C -0.60802 0.78453 -0.57458 +H -2.69102 1.39137 -0.04319 +H -1.61030 1.18783 1.40154 +H -2.04805 -0.90756 -0.85378 +H -0.24282 -1.25168 1.48745 +H -0.50794 -2.36635 0.10990 +H 0.75790 -1.00075 -1.39742 +H 2.38909 -0.41452 1.07630 +H 2.80394 0.03345 -0.62933 +H 0.76478 1.24831 1.03828 +H -0.73226 1.13215 -1.59682 + +21 +-1983.95 +C 1.50324 -0.41698 0.72092 +O 2.83483 0.06103 0.85099 +C 3.03679 1.37204 0.31037 +C 2.34865 2.43023 1.17449 +C 4.55934 1.63056 0.19153 +C 5.29103 1.55089 1.53540 +C 5.19942 0.64082 -0.78983 +H 1.48959 -1.46980 1.01546 +H 1.15935 -0.34257 -0.31509 +H 0.82892 0.12936 1.38579 +H 2.60949 1.41110 -0.70022 +H 2.57156 2.28711 2.23633 +H 1.26059 2.36231 1.07338 +H 2.64407 3.44103 0.87715 +H 4.70604 2.63962 -0.21470 +H 5.17443 0.56783 2.00186 +H 4.92099 2.30723 2.23474 +H 6.36290 1.73231 1.40113 +H 5.12710 -0.39009 -0.42960 +H 6.26079 0.87202 -0.93359 +H 4.71276 0.69516 -1.76872 + +19 +-1842.76 +C 4.96338 -0.14387 2.03551 +O 4.06491 0.95835 2.08168 +C 3.88680 1.58932 0.80817 +C 2.61189 2.42679 0.88732 +C 5.09713 2.43822 0.46019 +C 5.51632 3.48835 1.45342 +C 5.78193 2.25044 -0.68119 +H 4.96965 -0.61806 3.02020 +H 5.97960 0.19031 1.81048 +H 4.63530 -0.88219 1.29822 +H 3.72207 0.81450 0.04752 +H 2.64816 3.14223 1.71569 +H 1.75024 1.77882 1.08253 +H 2.42995 2.97186 -0.04384 +H 5.67947 3.04627 2.44078 +H 4.75105 4.26587 1.53975 +H 6.44988 3.97856 1.15805 +H 5.49412 1.49046 -1.40126 +H 6.65255 2.85255 -0.92703 + +17 +-1686.97 +C 1.16498 -0.28471 -0.18781 +O 2.43953 0.02943 0.35458 +C 2.89401 1.33855 0.00000 +C 2.35889 2.35624 1.00520 +C 4.33801 1.33855 0.00000 +C 5.52817 1.33855 0.00000 +C 6.97217 1.33855 0.00000 +H 0.89944 -1.29724 0.12742 +H 1.19685 -0.26076 -1.28129 +H 0.40025 0.40323 0.18214 +H 2.53941 1.59768 -1.00559 +H 2.64702 2.08724 2.02754 +H 1.26573 2.39061 0.98524 +H 2.73628 3.36190 0.79474 +H 7.36618 2.35942 -0.01132 +H 7.36623 0.81828 -0.87840 +H 7.36617 0.83796 0.88979 + +19 +-1839.56 +C 1.36952 2.08495 2.83147 +O 2.63608 2.55126 2.38754 +C 2.88670 2.31068 0.99489 +C 2.01851 3.22250 0.12841 +C 4.37620 2.59967 0.72306 +C 5.28241 1.58074 1.36518 +C 6.13750 0.80124 0.69266 +H 1.35369 2.13034 3.92415 +H 1.20008 1.04835 2.52482 +H 0.56918 2.72848 2.45589 +H 2.67133 1.26073 0.75855 +H 2.12686 4.26955 0.43124 +H 0.95858 2.96896 0.22971 +H 2.27978 3.13108 -0.93067 +H 4.64278 3.58462 1.12712 +H 4.55876 2.62803 -0.35822 +H 5.22512 1.49977 2.44967 +H 6.23260 0.85291 -0.38716 +H 6.76850 0.09009 1.21796 + +17 +-1684.45 +C 2.28106 0.16902 2.41967 +O 3.37324 1.01255 2.08075 +C 3.12583 1.86343 0.94896 +C 2.11416 2.95445 1.30513 +C 4.48270 2.46273 0.54280 +C 4.42530 3.20767 -0.72454 +C 4.38648 3.82621 -1.75447 +H 2.63110 -0.56016 3.15569 +H 1.91345 -0.37195 1.54279 +H 1.47411 0.74743 2.87705 +H 2.73967 1.25415 0.12141 +H 2.43401 3.50672 2.19525 +H 1.13517 2.52233 1.53482 +H 1.97158 3.66187 0.48295 +H 5.21790 1.65289 0.45092 +H 4.85920 3.10922 1.34533 +H 4.35603 4.37957 -2.66401 + +13 +-1372.73 +C 1.14580 -0.17668 -0.53603 +O 2.44364 -0.02039 0.02003 +C 2.89401 1.33855 0.00000 +C 2.39408 2.04593 1.15535 +C 1.98204 2.62896 2.10760 +C 4.33801 1.33855 0.00000 +C 5.52817 1.33855 0.00000 +H 0.87088 -1.23297 -0.47110 +H 1.14245 0.11645 -1.59041 +H 0.40677 0.40753 0.02031 +H 2.54744 1.82285 -0.92176 +H 1.61939 3.14493 2.96653 +H 6.59348 1.33048 0.00641 + +19 +-1842.09 +C 0.93327 0.59196 1.17219 +O 2.34867 0.68904 1.09748 +C 2.76154 1.48610 -0.01130 +C 4.25705 1.53766 0.01151 +C 5.06416 2.61806 0.02766 +C 4.60483 4.04927 0.02551 +C 6.56149 2.45119 0.06018 +H 0.67592 -0.02808 2.03496 +H 0.53338 0.11918 0.27000 +H 0.48736 1.58162 1.30870 +H 2.29835 2.47334 0.05934 +H 2.43422 1.00985 -0.94219 +H 4.71625 0.55042 0.02169 +H 3.52049 4.16144 -0.02268 +H 5.02380 4.57648 -0.83850 +H 4.94704 4.55414 0.93540 +H 6.86394 1.39876 0.06371 +H 6.97522 2.91870 0.95963 +H 7.01419 2.92360 -0.81775 + +17 +-1699.95 +C 1.24468 2.79867 -0.45948 +O 2.54385 2.45009 -0.91699 +C 3.35848 1.96180 0.14463 +C 4.69023 1.60825 -0.43480 +C 5.86085 2.07522 0.02520 +C 7.12994 1.70977 -0.55609 +C 8.30072 2.16402 -0.09431 +H 0.66495 3.16184 -1.31218 +H 1.30230 3.59533 0.28840 +H 0.73832 1.92392 -0.04018 +H 2.90212 1.06317 0.57474 +H 3.44803 2.72639 0.92479 +H 4.66538 0.92692 -1.28173 +H 5.87529 2.76088 0.86995 +H 7.12384 1.03480 -1.40947 +H 8.36611 2.84052 0.75172 +H 9.23130 1.86271 -0.56465 + +15 +-1542.07 +C 2.13692 -0.82791 -0.19373 +O 3.38984 -0.16063 -0.23945 +C 3.25597 1.23169 0.02961 +C 4.59358 1.90926 0.01249 +C 5.77429 1.31422 -0.21340 +C 6.99014 2.04642 -0.20654 +C 8.02605 2.65543 -0.20290 +H 2.30144 -1.88354 -0.42596 +H 1.45077 -0.40961 -0.93636 +H 1.70084 -0.75473 0.80715 +H 2.79750 1.37370 1.01494 +H 2.61335 1.69021 -0.73060 +H 4.56913 2.97960 0.20513 +H 5.82875 0.24661 -0.40819 +H 8.94617 3.18956 -0.20072 + +17 +-1698.18 +C 2.64334 -0.87525 0.18793 +O 3.98407 -0.40856 0.13971 +C 4.04202 1.02047 0.09912 +C 5.47007 1.52041 -0.03150 +C 6.52906 0.69213 -0.10706 +C 5.70682 2.95997 -0.08081 +C 4.78006 3.92564 -0.01117 +H 2.66069 -1.96670 0.25079 +H 2.10584 -0.58726 -0.72087 +H 2.12921 -0.48256 1.07067 +H 3.60023 1.41008 1.02436 +H 3.45515 1.37142 -0.75855 +H 6.40252 -0.38636 -0.07547 +H 7.54747 1.05358 -0.20187 +H 6.74532 3.27454 -0.18473 +H 3.72014 3.72749 0.09390 +H 5.07923 4.96869 -0.05903 + +19 +-1911.19 +C 2.19533 -0.46420 1.40610 +C 2.23644 0.17752 0.02411 +C 2.93602 1.52040 0.02844 +C 2.21212 2.65319 0.07110 +C 4.38902 1.60751 -0.04785 +C 5.25281 0.58242 -0.11776 +C 6.73642 0.75649 -0.20498 +H 1.67894 -1.42806 1.35618 +H 1.65359 0.17012 2.11632 +H 3.19838 -0.63940 1.80322 +H 1.20307 0.29519 -0.32869 +H 2.70622 -0.50347 -0.69604 +H 1.12778 2.62839 0.11981 +H 2.67272 3.63619 0.06480 +H 4.79952 2.61751 -0.05333 +H 4.90633 -0.44598 -0.11594 +H 7.03312 1.80972 -0.19527 +H 7.10893 0.30586 -1.13015 +H 7.21988 0.25779 0.63994 + +15 +-1540.44 +C 2.65348 -1.04654 0.33311 +O 3.98444 -0.55457 0.40056 +C 4.04430 0.84123 0.09680 +C 5.46110 1.37031 0.17409 +C 6.53050 0.61963 0.48866 +C 5.67135 2.75651 -0.10539 +C 5.84720 3.92125 -0.34016 +H 2.66850 -2.11354 0.57102 +H 2.24776 -0.91954 -0.67519 +H 2.01801 -0.53539 1.06270 +H 3.41600 1.38822 0.81048 +H 3.65414 1.00195 -0.91572 +H 6.42992 -0.43845 0.71038 +H 7.53106 1.03798 0.53347 +H 6.00965 4.95309 -0.54715 + +19 +-1842.27 +C 1.96244 0.30468 0.91202 +O 3.36395 0.53361 0.95840 +C 3.81780 1.24300 -0.19250 +C 5.31267 1.43692 -0.07983 +C 6.10281 0.15580 -0.05529 +C 5.84243 2.67629 -0.02499 +C 7.28136 3.06777 0.09080 +H 1.67227 -0.23634 1.81613 +H 1.70275 -0.30488 0.04149 +H 1.41916 1.25391 0.88363 +H 3.29241 2.20317 -0.25537 +H 3.58949 0.66825 -1.09826 +H 5.85684 -0.45288 -0.93238 +H 5.86425 -0.42273 0.84282 +H 7.18340 0.30816 -0.06770 +H 5.16315 3.52825 -0.05138 +H 7.96732 2.22226 0.15409 +H 7.42290 3.67775 0.98856 +H 7.56847 3.67004 -0.77679 + +21 +-1984.45 +C 2.37316 -0.64858 0.32980 +O 3.69731 -0.18010 0.11554 +C 3.76842 1.24509 0.16493 +C 5.21975 1.72112 -0.06807 +C 6.14823 1.14912 1.01624 +C 5.71785 1.25606 -1.44691 +C 5.25759 3.25648 -0.00786 +H 2.38172 -1.74056 0.27949 +H 1.70158 -0.26826 -0.44608 +H 2.01538 -0.34723 1.31920 +H 3.41335 1.58729 1.14486 +H 3.10750 1.66299 -0.60446 +H 5.81433 1.44524 2.01702 +H 7.17450 1.51117 0.88759 +H 6.17914 0.05446 0.98466 +H 5.06948 1.63119 -2.24683 +H 5.74111 0.16372 -1.52016 +H 6.73246 1.62112 -1.64298 +H 4.61236 3.69851 -0.77527 +H 6.27337 3.63460 -0.16866 +H 4.91642 3.62263 0.96694 + +19 +-1837.9 +C 1.97575 0.98281 -0.64688 +O 3.19563 1.66370 -0.38729 +C 4.30662 1.01151 -1.01106 +C 5.59908 1.80532 -0.73522 +C 6.81522 0.96174 -1.12935 +C 5.53608 3.16920 -1.40068 +C 6.36698 3.67783 -2.31936 +H 1.16463 1.53178 -0.16094 +H 2.00824 -0.03047 -0.23508 +H 1.77707 0.94681 -1.72258 +H 4.12823 0.92884 -2.09045 +H 4.39262 0.00146 -0.59269 +H 5.65923 1.99564 0.34505 +H 6.80451 0.71259 -2.19604 +H 6.82876 0.02083 -0.56840 +H 7.75025 1.48683 -0.90683 +H 4.70643 3.79507 -1.06759 +H 7.21993 3.13162 -2.70715 +H 6.20477 4.67847 -2.71044 + +17 +-1682.78 +C 1.05813 -0.14634 -0.56908 +O 2.43603 -0.05290 -0.23103 +C 2.91638 1.29047 -0.33928 +C 4.41401 1.33855 0.00000 +C 5.22667 0.48597 -0.97906 +C 4.89602 2.69973 0.00000 +C 5.29331 3.82162 0.00000 +H 0.75124 -1.19106 -0.47318 +H 0.89524 0.17162 -1.60272 +H 0.45486 0.45997 0.11252 +H 2.35239 1.92455 0.35750 +H 2.74023 1.66085 -1.35726 +H 4.55205 0.90125 0.99719 +H 5.11067 0.84147 -2.00936 +H 4.91425 -0.56271 -0.94581 +H 6.29467 0.52137 -0.73585 +H 5.65325 4.82488 0.00127 + +15 +-1541.95 +C 1.00086 -0.06147 0.02439 +O 2.41980 -0.00664 0.02306 +C 2.89401 1.33855 0.00000 +C 4.33801 1.33855 0.00000 +C 5.52817 1.33855 0.00000 +C 6.93417 1.33855 0.00000 +C 7.63749 2.47566 -0.00057 +H 0.69641 -1.11158 0.04232 +H 0.59754 0.40307 -0.88093 +H 0.59809 0.43349 0.91362 +H 2.51474 1.87080 0.87970 +H 2.51471 1.84031 -0.89742 +H 7.44664 0.38104 0.00055 +H 7.15325 3.44736 -0.00104 +H 8.72211 2.45413 -0.00049 + +13 +-1375.19 +C 1.00225 -0.06409 0.01477 +O 2.42141 -0.00696 0.01428 +C 2.89401 1.33855 0.00000 +C 4.33801 1.33855 0.00000 +C 5.52817 1.33855 0.00000 +C 7.06034 1.33972 -0.00000 +C 8.25965 1.34009 0.00000 +H 0.69971 -1.11464 0.02596 +H 0.59884 0.40554 -0.88756 +H 0.59869 0.42471 0.90679 +H 2.51450 1.86482 0.88317 +H 2.51450 1.84597 -0.89414 +H 9.32497 1.33795 0.00003 + +19 +-1841.25 +C 1.44480 3.10344 0.96649 +O 2.82475 2.77042 0.90028 +C 3.08322 1.79464 -0.11316 +C 4.57924 1.47866 -0.15283 +C 5.39132 2.63927 -0.66569 +C 6.17293 2.59367 -1.75533 +C 6.97984 3.75205 -2.24740 +H 1.31225 3.86905 1.73568 +H 0.85324 2.22540 1.24111 +H 1.09981 3.50689 0.00926 +H 2.73951 2.16722 -1.08584 +H 2.52929 0.88020 0.12932 +H 4.74061 0.59477 -0.78098 +H 4.93299 1.23804 0.85609 +H 5.32180 3.55772 -0.08407 +H 6.24703 1.67574 -2.33304 +H 6.86081 4.63738 -1.61533 +H 6.67303 4.01433 -3.26393 +H 8.04046 3.48537 -2.26499 + +21 +-1983.22 +C 1.76962 -0.92644 -0.40434 +O 3.05716 -0.33999 -0.26497 +C 2.98190 1.08498 -0.18546 +C 4.40065 1.62891 -0.04279 +C 4.46474 3.15300 0.13979 +C 5.90821 3.58240 0.41416 +C 3.92436 3.90914 -1.07493 +H 1.89106 -2.01008 -0.47112 +H 1.28366 -0.57171 -1.31786 +H 1.14895 -0.69631 0.46706 +H 2.37672 1.36957 0.68317 +H 2.50781 1.46630 -1.09603 +H 4.99178 1.32363 -0.91611 +H 4.87537 1.13581 0.81591 +H 3.86072 3.42991 1.01303 +H 6.56479 3.33062 -0.42624 +H 6.29856 3.08722 1.30975 +H 5.96921 4.66393 0.57923 +H 4.45003 3.61684 -1.99048 +H 4.04640 4.99001 -0.94608 +H 2.85649 3.71979 -1.21901 + +19 +-1840.96 +C 1.53129 -0.41680 -0.11625 +O 2.86764 0.06488 -0.06094 +C 2.91204 1.49392 -0.06744 +C 4.37584 1.93733 -0.04886 +C 4.55321 3.43858 -0.00033 +C 4.10005 4.21649 -1.20380 +C 5.12527 4.04626 1.05313 +H 1.55763 -1.50919 -0.08922 +H 1.05048 -0.10212 -1.04716 +H 0.95767 -0.05888 0.74445 +H 2.38673 1.87701 0.81526 +H 2.40976 1.86332 -0.96857 +H 4.88912 1.53957 -0.93372 +H 4.87556 1.46003 0.80446 +H 4.56493 3.81832 -2.11124 +H 4.36872 5.27573 -1.13231 +H 3.01307 4.15841 -1.31310 +H 5.47038 3.48371 1.91567 +H 5.26910 5.12223 1.08112 + +21 +-2048.01 +C 0.93402 -0.13454 -0.06576 +C 2.43567 0.12419 -0.01307 +C 2.90005 1.57344 -0.07241 +C 2.05622 2.61738 -0.16975 +C 4.42020 1.74322 -0.00079 +C 5.04326 1.60908 -1.39260 +C 4.89287 3.04547 0.65666 +H 0.73847 -1.21065 -0.01008 +H 0.49787 0.23423 -1.00018 +H 0.41729 0.34021 0.77506 +H 2.89880 -0.42426 -0.84171 +H 2.81760 -0.31934 0.91491 +H 0.97933 2.49439 -0.21673 +H 2.40858 3.64181 -0.22001 +H 4.81510 0.93200 0.62524 +H 4.68739 2.39647 -2.06750 +H 4.80276 0.64238 -1.84830 +H 6.13520 1.68318 -1.33745 +H 4.66826 3.92386 0.04148 +H 5.97852 3.02348 0.80693 +H 4.42733 3.18276 1.63941 + +17 +-1689.49 +C 1.06686 -0.21602 0.15301 +O 2.48181 -0.09393 0.08168 +C 2.89206 1.27655 0.08754 +C 4.41401 1.33855 0.00000 +C 4.89602 2.69973 0.00000 +C 5.29331 3.82162 0.00000 +C 5.78575 5.20029 0.00008 +H 0.81324 -1.27914 0.14999 +H 0.59798 0.25791 -0.71426 +H 0.68994 0.23105 1.07753 +H 2.54281 1.75588 1.01070 +H 2.43915 1.79516 -0.76686 +H 4.74454 0.81383 -0.90456 +H 4.84641 0.77752 0.83731 +H 4.99233 5.89583 -0.28772 +H 6.61306 5.31713 -0.70562 +H 6.14345 5.48467 0.99371 + +19 +-1838.39 +C 1.44516 -0.52932 -0.11146 +O 2.80816 -0.14704 -0.23575 +C 2.99455 1.23857 0.04732 +C 4.47756 1.56278 -0.09287 +C 4.75533 3.03718 0.19185 +C 6.21343 3.36040 0.03782 +C 6.98056 3.85531 1.01706 +H 1.36243 -1.59324 -0.34963 +H 0.82274 0.03523 -0.81263 +H 1.09562 -0.37256 0.91355 +H 2.65430 1.45329 1.06695 +H 2.40768 1.83696 -0.65895 +H 4.81179 1.29623 -1.10429 +H 5.05463 0.92433 0.58902 +H 4.40803 3.28897 1.20128 +H 4.18693 3.66274 -0.50638 +H 6.65736 3.18345 -0.93972 +H 6.58597 4.05344 2.00917 +H 8.03013 4.07276 0.84307 + +17 +-1682.72 +C 0.76626 0.78070 0.39647 +O 2.15357 0.54776 0.19224 +C 2.85811 1.76285 -0.06691 +C 4.32635 1.42004 -0.30011 +C 5.19839 2.65296 -0.51539 +C 4.88892 3.34162 -1.77710 +C 4.63769 3.90407 -2.80771 +H 0.27905 -0.18062 0.57995 +H 0.31844 1.23505 -0.49264 +H 0.61075 1.42397 1.26784 +H 2.75651 2.43117 0.79598 +H 2.42737 2.24902 -0.94914 +H 4.40948 0.73251 -1.15187 +H 4.70069 0.86295 0.56834 +H 6.25021 2.34386 -0.52875 +H 5.08331 3.34591 0.32605 +H 4.41638 4.40139 -3.72528 + +19 +-1783.81 +C 3.16235 -0.46445 -0.92756 +O 4.19366 0.46125 -0.61269 +C 3.71247 1.52259 0.20940 +C 4.87119 2.47363 0.48534 +C 4.44399 3.63772 1.37173 +C 5.59980 4.58810 1.64573 +O 5.13471 5.64309 2.47573 +H 3.58962 -1.26095 -1.54315 +H 2.36700 0.02785 -1.49609 +H 2.75332 -0.90949 -0.01494 +H 3.32741 1.11142 1.14936 +H 2.90410 2.05093 -0.30858 +H 5.26911 2.84674 -0.46722 +H 5.69287 1.91846 0.95628 +H 4.04751 3.26368 2.32362 +H 3.62198 4.19094 0.90137 +H 5.98119 5.01937 0.71474 +H 6.41649 4.07307 2.16152 +H 5.89083 6.23312 2.63672 + +17 +-1646.55 +C 3.17801 -1.23532 0.67427 +O 2.42606 -0.12750 0.19408 +C 3.09307 1.04847 0.00088 +C 4.39150 1.32661 0.18983 +C 4.98502 2.68794 -0.06766 +C 6.04368 2.65394 -1.17010 +O 5.44964 2.43254 -2.44498 +H 2.49769 -2.08603 0.77473 +H 3.60167 -1.02267 1.66119 +H 3.96329 -1.51259 -0.03650 +H 2.38647 1.79267 -0.35564 +H 5.07928 0.56942 0.55393 +H 5.44379 3.04067 0.86306 +H 4.19818 3.40171 -0.33968 +H 6.79318 1.87547 -0.99244 +H 6.56168 3.61710 -1.21472 +H 4.93158 1.61020 -2.38490 + +17 +-1646.08 +C 1.30004 -0.14932 -0.44817 +O 2.61468 -0.16649 0.10118 +C 3.21326 1.06293 0.04792 +C 4.54508 1.22719 0.00000 +C 5.51185 0.07611 -0.03866 +C 5.15882 2.59753 -0.04782 +O 5.95387 2.80635 1.10951 +H 0.91108 -1.17172 -0.43128 +H 1.31653 0.19574 -1.48796 +H 0.63565 0.48097 0.15293 +H 2.52131 1.89630 0.07726 +H 5.01096 -0.89688 -0.04764 +H 6.16958 0.09893 0.83611 +H 6.13125 0.13417 -0.93976 +H 4.40224 3.38844 -0.08553 +H 5.79497 2.70464 -0.93221 +H 5.43353 2.49291 1.86913 + +15 +-1522.24 +C 2.41542 -0.06869 1.15356 +O 3.65061 0.18343 0.48845 +C 3.79246 1.49993 0.13443 +C 4.99072 2.08793 0.00869 +C 6.31146 1.43302 0.25074 +C 5.00747 3.51277 -0.40413 +O 6.04487 4.15107 -0.53812 +H 2.39505 -1.12311 1.44375 +H 1.56757 0.12048 0.48659 +H 2.33181 0.54028 2.06027 +H 2.85415 2.00421 -0.06117 +H 6.20815 0.38369 0.54452 +H 6.85133 1.94788 1.05239 +H 6.92501 1.46267 -0.65563 +H 4.02337 3.97676 -0.58521 + +17 +-1646.73 +C 3.62246 -1.12906 0.84982 +O 2.66123 -0.20371 0.35394 +C 3.10156 1.05150 0.03762 +C 4.32904 1.57618 0.17425 +C 4.75959 2.96260 -0.21279 +C 3.72655 3.83870 -0.91216 +O 5.18382 3.61922 0.97787 +H 3.11037 -2.07700 1.04012 +H 4.05176 -0.78122 1.79493 +H 4.40617 -1.31173 0.10757 +H 2.26203 1.60799 -0.36606 +H 5.13269 0.97673 0.59330 +H 5.63682 2.87734 -0.86400 +H 2.85958 4.02829 -0.26924 +H 3.38286 3.38626 -1.84779 +H 4.15883 4.81871 -1.14283 +H 4.41767 3.64367 1.57700 + +15 +-1525.8 +C 4.45750 -0.89360 0.55282 +O 3.27838 -0.13604 0.29965 +C 3.41448 1.22297 0.19930 +C 4.52938 1.96206 0.27231 +C 4.54179 3.44503 0.16008 +C 3.24453 4.20991 0.13315 +O 5.62864 4.01775 0.08856 +H 4.17238 -1.94761 0.62066 +H 4.91023 -0.60363 1.50685 +H 5.17429 -0.78795 -0.26795 +H 2.42665 1.64131 0.03779 +H 5.51194 1.52742 0.41236 +H 2.59160 3.88635 0.94814 +H 2.75218 4.07626 -0.83310 +H 3.45275 5.27428 0.27957 + +15 +-1514.01 +C 4.45718 -0.86223 -0.41772 +O 3.33396 -0.12673 0.05481 +C 3.42979 1.23522 0.05511 +C 4.46388 2.01146 -0.30542 +C 4.41738 3.50857 -0.26158 +C 5.39040 3.99643 0.78271 +O 6.46574 4.52469 0.51396 +H 4.21158 -1.92688 -0.35759 +H 5.33585 -0.68186 0.20959 +H 4.66809 -0.62268 -1.46481 +H 2.48886 1.64455 0.41103 +H 5.39448 1.57759 -0.66121 +H 3.42375 3.89298 -0.01007 +H 4.70051 3.91820 -1.23666 +H 5.08680 3.83444 1.83160 + +19 +-1905.45 +C 2.49781 -0.56020 1.37157 +C 2.74893 0.03697 -0.00714 +C 3.19699 1.48052 0.03912 +C 2.30517 2.48723 0.04078 +C 4.63101 1.75249 0.01658 +C 5.44952 1.23240 1.16446 +C 5.19154 2.45191 -0.98423 +H 2.10261 -1.57643 1.27233 +H 1.76846 0.03078 1.93524 +H 3.41671 -0.61893 1.96164 +H 1.82065 -0.03621 -0.58934 +H 3.48342 -0.57349 -0.54712 +H 1.23725 2.29497 0.03392 +H 2.61800 3.52670 0.05746 +H 4.99589 1.51094 2.12200 +H 6.46585 1.64186 1.15716 +H 5.53473 0.14203 1.11865 +H 4.60348 2.82630 -1.81672 +H 6.25642 2.66006 -1.00289 + +17 +-1648.5 +C 2.41572 -0.51818 0.08900 +O 3.69574 0.10288 0.14861 +C 3.75118 1.48014 0.13344 +C 2.69601 2.31012 0.08445 +C 5.17102 2.01354 0.16161 +C 5.91692 1.61733 1.43792 +O 6.23066 0.22649 1.44861 +H 2.56809 -1.60129 0.09828 +H 1.89643 -0.25836 -0.83914 +H 1.81341 -0.25489 0.96464 +H 1.66971 1.96430 0.05674 +H 2.83265 3.38792 0.06853 +H 5.16878 3.10704 0.08232 +H 5.70229 1.62328 -0.71526 +H 5.33444 1.85050 2.33524 +H 6.86425 2.16166 1.49778 +H 5.41807 -0.23723 1.16476 + +17 +-1648.63 +C 3.06370 0.70261 -2.02854 +O 4.11928 1.23386 -1.23602 +C 3.78200 2.00813 -0.14218 +C 2.53382 2.35284 0.21984 +C 4.99172 2.49092 0.63847 +C 5.72474 1.34276 1.32068 +O 5.89370 3.13293 -0.26214 +H 3.51148 0.09415 -2.81952 +H 2.49065 1.50532 -2.50397 +H 2.41307 0.05393 -1.43322 +H 1.64985 2.04312 -0.32125 +H 2.36290 2.98341 1.08871 +H 4.70581 3.23199 1.39312 +H 6.11480 0.62562 0.58885 +H 5.07348 0.80900 2.02069 +H 6.59184 1.72267 1.87254 +H 5.84130 2.62224 -1.09113 + +15 +-1521.26 +C 2.26017 -0.54507 -0.66635 +O 3.52558 0.04830 -0.40248 +C 3.55942 1.40570 -0.16391 +C 2.50459 2.24055 -0.15792 +C 4.91524 2.00932 0.11687 +C 6.09385 1.06970 0.11020 +O 5.06289 3.21185 0.33557 +H 2.41810 -1.61536 -0.82865 +H 1.81399 -0.12918 -1.57561 +H 1.58704 -0.43044 0.18955 +H 1.49006 1.91706 -0.34648 +H 2.63351 3.30195 0.04161 +H 5.94449 0.27305 0.84386 +H 6.99954 1.62043 0.38271 +H 6.23002 0.65001 -0.89018 + +15 +-1515.19 +C 1.87160 0.04648 -0.69031 +O 3.19999 0.55002 -0.59654 +C 3.37369 1.85562 -0.18928 +C 2.39278 2.71774 0.12624 +C 4.82407 2.25243 -0.09294 +C 5.41806 2.30432 -1.47765 +O 6.05675 3.26417 -1.90481 +H 1.92924 -0.99039 -1.03432 +H 1.28814 0.61213 -1.42359 +H 1.38266 0.05051 0.28929 +H 1.34082 2.46486 0.08101 +H 2.62170 3.72969 0.44852 +H 5.38216 1.51690 0.49719 +H 4.95085 3.23157 0.38113 +H 5.31669 1.38693 -2.08393 + +15 +-1512.2 +C 0.89977 0.83853 -0.20284 +O 2.17929 0.81439 0.42124 +C 3.01448 1.89114 0.14497 +C 2.48043 3.26927 -0.11184 +O 1.30108 3.58698 0.00400 +C 4.33624 1.64870 0.14100 +C 5.48806 2.57701 -0.06965 +H 0.51054 -0.18437 -0.20019 +H 0.95968 1.16964 -1.24514 +H 0.20250 1.45401 0.37233 +H 3.21869 4.01957 -0.42617 +H 4.63795 0.61855 0.33485 +H 5.21624 3.63364 -0.05770 +H 5.97415 2.35484 -1.02460 +H 6.22447 2.42712 0.72705 + +15 +-1505.56 +C 4.27807 -0.41885 1.52625 +O 3.94490 0.92235 1.86365 +C 3.16600 1.56158 0.85864 +C 2.51346 2.80880 1.40521 +C 2.65888 3.31359 2.64121 +C 4.02645 1.98468 -0.32164 +O 3.65269 1.93263 -1.49397 +H 4.80444 -0.86438 2.37462 +H 4.94245 -0.44255 0.65645 +H 3.37649 -1.00785 1.32891 +H 2.37137 0.88603 0.50757 +H 1.86288 3.33845 0.70889 +H 3.28723 2.83011 3.38623 +H 2.14170 4.22151 2.93658 +H 5.01075 2.40858 -0.05854 + +19 +-1786.15 +C 1.46160 0.80853 2.42759 +O 2.30980 1.93775 2.25351 +C 2.65759 2.19030 0.88438 +C 1.46578 2.74900 0.10986 +C 3.85356 3.15977 0.86754 +C 3.62281 4.46458 1.62862 +O 3.49000 4.23364 3.02445 +H 1.35811 0.62574 3.50056 +H 1.89661 -0.08081 1.96399 +H 0.46673 1.00392 2.01909 +H 2.98615 1.25342 0.41666 +H 0.97977 3.56370 0.65539 +H 0.70498 1.97608 -0.03808 +H 1.76695 3.10849 -0.87876 +H 4.12793 3.38487 -0.16979 +H 4.70608 2.64734 1.33303 +H 2.73288 4.99101 1.27449 +H 4.48010 5.13102 1.48785 +H 2.94640 3.42295 3.12081 + +17 +-1647.92 +C 3.26333 -0.38223 0.41663 +O 2.52754 0.83543 0.43619 +C 3.19502 2.02664 0.21719 +C 2.24297 3.18921 0.27860 +C 4.51984 2.13461 -0.01513 +C 5.31647 3.37284 -0.26756 +O 6.31101 3.46953 0.74135 +H 2.56258 -1.20017 0.60640 +H 4.01842 -0.39561 1.20868 +H 3.71743 -0.54940 -0.56494 +H 1.73516 3.20170 1.24893 +H 1.48234 3.08675 -0.50240 +H 2.71817 4.16236 0.14934 +H 5.13725 1.24086 -0.04598 +H 4.73638 4.29626 -0.26615 +H 5.82058 3.29676 -1.23569 +H 5.84375 3.47244 1.59458 + +15 +-1523.55 +C 2.49073 -0.55899 -0.12844 +O 2.04828 0.79027 -0.03175 +C 2.99291 1.79990 -0.00227 +C 2.34447 3.15342 0.11252 +C 4.32441 1.60743 -0.05420 +C 5.32416 2.69694 -0.05955 +O 6.52460 2.45016 -0.08650 +H 1.60572 -1.20174 -0.15341 +H 3.08611 -0.83798 0.74687 +H 3.05170 -0.72232 -1.05432 +H 1.34326 3.06556 0.54943 +H 2.24092 3.60899 -0.87713 +H 2.90661 3.82869 0.76438 +H 4.77312 0.62368 -0.11911 +H 4.94550 3.72928 -0.05088 + +19 +-1786.83 +C 2.38063 -0.26527 -0.66659 +O 3.50001 0.56117 -0.38220 +C 3.22106 1.93284 -0.03007 +C 2.53082 2.66925 -1.18607 +C 2.38832 2.02999 1.25272 +C 4.60814 2.56539 0.23370 +O 5.44684 2.43272 -0.91613 +H 2.75574 -1.26295 -0.91290 +H 1.82236 0.10307 -1.53068 +H 1.72531 -0.36129 0.20246 +H 3.04717 2.48985 -2.13588 +H 2.49477 3.74935 -1.00585 +H 1.49893 2.32622 -1.32001 +H 2.82540 1.41717 2.04949 +H 1.36608 1.66732 1.09885 +H 2.31900 3.06477 1.60674 +H 5.11721 2.05469 1.05887 +H 4.53042 3.62930 0.47990 +H 5.33520 1.50220 -1.19556 + +17 +-1757.3 +C 2.67224 -0.62295 1.46741 +C 2.52272 -0.02851 0.07410 +C 3.01470 1.39699 0.00000 +C 2.16263 2.42942 -0.10277 +C 4.39716 1.65322 0.00000 +C 5.56739 1.87011 0.00000 +C 6.98721 2.13326 0.00000 +H 2.28784 -1.64780 1.48298 +H 2.11320 -0.04108 2.20731 +H 3.72197 -0.65428 1.77902 +H 1.46593 -0.08594 -0.22063 +H 3.07251 -0.64467 -0.64949 +H 1.08826 2.27851 -0.11968 +H 2.51671 3.45426 -0.17000 +H 7.18860 3.20881 -0.01277 +H 7.46967 1.69227 -0.87767 +H 7.46557 1.71403 0.89049 + +17 +-1652.85 +C 2.95806 -0.04252 1.25884 +O 2.72021 0.71169 0.07520 +C 3.32943 2.00779 0.03476 +C 2.92335 2.61588 -1.31293 +C 2.83010 2.91454 1.16375 +C 4.85788 1.89739 0.02949 +O 5.60029 2.40336 0.86685 +H 2.51271 -1.03110 1.12033 +H 2.47791 0.42225 2.12348 +H 4.02788 -0.17315 1.43887 +H 3.23328 1.97036 -2.14342 +H 3.37526 3.60154 -1.46621 +H 1.83415 2.71486 -1.38517 +H 3.18749 2.57599 2.14202 +H 1.73563 2.91998 1.20589 +H 3.18120 3.94434 1.03381 +H 5.27811 1.29536 -0.79506 + +19 +-1788.34 +C 2.03940 -0.52306 1.11701 +O 3.31036 0.10996 1.04543 +C 3.28494 1.37790 0.36398 +C 2.59036 2.44501 1.20508 +C 4.74725 1.76483 0.03719 +C 5.64722 1.89959 1.26047 +O 5.30744 0.75061 -0.80515 +H 2.17388 -1.50370 1.58298 +H 1.62221 -0.66848 0.11668 +H 1.34813 0.05386 1.73750 +H 2.75291 1.24574 -0.58709 +H 2.95115 2.43556 2.23912 +H 1.51157 2.26215 1.24951 +H 2.73772 3.44365 0.78218 +H 4.76354 2.70181 -0.52994 +H 5.67619 0.97103 1.84097 +H 5.32221 2.71330 1.91482 +H 6.67792 2.10148 0.94916 +H 5.11450 -0.09411 -0.35214 + +17 +-1659.27 +C 4.25820 -0.29146 2.42503 +O 3.83616 1.06029 2.27519 +C 3.65654 1.42567 0.90988 +C 2.80011 2.68421 0.86892 +C 4.98236 1.66705 0.17951 +C 5.94288 2.66277 0.77706 +O 5.25657 1.06744 -0.86290 +H 4.35608 -0.50157 3.49310 +H 5.22989 -0.45062 1.94926 +H 3.51393 -0.97447 2.00429 +H 3.11680 0.62930 0.38155 +H 3.21623 3.47196 1.50679 +H 1.79749 2.47143 1.25497 +H 2.70730 3.07472 -0.14933 +H 6.22143 2.35208 1.78726 +H 5.49098 3.65724 0.79692 +H 6.84875 2.70782 0.16481 + +17 +-1653.02 +C 1.51924 0.08031 2.10022 +O 2.88268 0.45688 1.94432 +C 3.10541 1.42403 0.90871 +C 2.54567 2.78706 1.31378 +C 4.61629 1.53087 0.70554 +C 5.12359 0.30376 -0.00050 +O 5.73615 0.34744 -1.06563 +H 1.46707 -0.69790 2.86679 +H 1.12023 -0.32372 1.16534 +H 0.91312 0.92446 2.43914 +H 2.62794 1.08085 -0.01795 +H 2.87368 3.05986 2.32274 +H 1.45134 2.77434 1.32626 +H 2.85561 3.57045 0.61521 +H 5.14480 1.60195 1.66233 +H 4.87294 2.40233 0.09351 +H 4.94936 -0.65699 0.51287 + +17 +-1640.13 +C 0.90861 1.52504 -1.35543 +O 2.32397 1.40235 -1.32436 +C 2.83984 1.63021 -0.01628 +C 4.32652 1.49760 -0.09929 +C 5.19589 2.45840 0.25314 +C 6.67902 2.32852 0.15074 +O 7.14958 3.32017 -0.74724 +H 0.56990 1.34111 -2.37831 +H 0.60470 2.53476 -1.06340 +H 0.44541 0.78577 -0.69523 +H 2.44458 0.87590 0.67333 +H 2.54303 2.62583 0.33344 +H 4.69141 0.54939 -0.48695 +H 4.83035 3.40991 0.63297 +H 6.99231 1.34601 -0.21653 +H 7.14272 2.49540 1.12741 +H 6.64626 3.20602 -1.57238 + +15 +-1512.39 +C 4.18613 -0.95694 1.02022 +O 4.84690 0.22780 0.59442 +C 3.98345 1.06223 -0.16991 +C 4.77539 2.26375 -0.57295 +C 4.96684 2.63801 -1.84545 +C 5.77380 3.83090 -2.16625 +O 5.94272 4.19023 -3.32477 +H 4.88214 -1.54016 1.62882 +H 3.88733 -1.55953 0.15697 +H 3.31108 -0.71073 1.62911 +H 3.13437 1.37703 0.44713 +H 3.60850 0.51385 -1.04163 +H 5.21060 2.83241 0.24619 +H 4.55908 2.09560 -2.69079 +H 6.20693 4.37598 -1.31052 + +17 +-1639.64 +C 1.36561 -0.21301 0.18196 +O 2.78535 -0.16254 0.18920 +C 3.26222 1.17243 0.01643 +C 4.77342 1.20723 -0.04068 +C 5.55901 0.11722 0.03562 +C 5.36244 2.58322 -0.17111 +O 4.96974 3.14178 -1.41501 +H 1.05712 -1.25067 0.33531 +H 0.97542 0.12741 -0.78219 +H 0.95454 0.39723 0.99204 +H 2.91674 1.78368 0.85849 +H 2.85248 1.58040 -0.91484 +H 5.13413 -0.87779 0.13977 +H 6.64151 0.18437 0.00037 +H 6.45662 2.57445 -0.13084 +H 5.00610 3.23404 0.63350 +H 5.25356 2.51216 -2.10078 + +15 +-1513.04 +C 3.06501 -1.32309 0.20012 +O 4.32844 -0.74072 -0.09157 +C 4.21420 0.66776 -0.31635 +C 5.56257 1.27441 -0.57981 +C 6.74116 0.63202 -0.62134 +C 5.56533 2.74017 -0.81384 +O 4.53927 3.40952 -0.79793 +H 3.20710 -2.39710 0.34748 +H 2.37098 -1.17339 -0.63247 +H 2.65021 -0.89698 1.11884 +H 3.76882 1.13477 0.57022 +H 3.55927 0.83614 -1.17968 +H 6.79002 -0.44144 -0.45569 +H 7.68118 1.13672 -0.81705 +H 6.55044 3.19899 -1.00402 + +19 +-1786.04 +C 2.05742 0.85690 -0.37424 +O 3.20512 1.69826 -0.40348 +C 4.18716 1.21602 -1.32779 +C 5.45621 2.07438 -1.22261 +C 6.53122 1.53039 -2.16115 +C 5.18056 3.55421 -1.53396 +O 4.31013 4.14345 -0.57637 +H 1.33963 1.28114 0.33232 +H 2.32828 -0.14754 -0.03618 +H 1.59122 0.81021 -1.36328 +H 3.77239 1.26271 -2.34303 +H 4.42497 0.17395 -1.09257 +H 5.81413 2.01625 -0.18882 +H 6.18568 1.52355 -3.20058 +H 6.80059 0.50441 -1.88768 +H 7.44130 2.13833 -2.11116 +H 4.73031 3.67278 -2.52556 +H 6.11382 4.12707 -1.51671 +H 3.62712 3.47360 -0.36355 + +19 +-1790.19 +C 1.19035 1.42444 -1.43179 +O 2.58155 1.67339 -1.27432 +C 3.08739 1.08151 -0.06860 +C 4.59354 1.38718 0.04429 +C 5.15054 0.85858 1.36368 +C 5.37750 0.81226 -1.13733 +O 4.76937 2.80942 0.03232 +H 0.86231 1.88573 -2.36708 +H 0.62661 1.86847 -0.60594 +H 0.99737 0.34872 -1.48586 +H 2.91055 -0.00041 -0.08524 +H 2.55146 1.52417 0.77973 +H 4.63107 1.31206 2.21565 +H 6.20944 1.11963 1.47395 +H 5.05179 -0.22952 1.43625 +H 5.04656 1.24890 -2.08646 +H 5.27055 -0.27554 -1.19908 +H 6.44362 1.05089 -1.04829 +H 4.21735 3.13063 -0.70870 + +19 +-1904.03 +C 0.38395 0.19459 -0.06594 +C 1.89689 0.32648 0.07380 +C 2.46093 1.73278 0.14023 +C 1.72742 2.85722 0.05874 +C 3.96871 1.81240 0.28082 +C 4.39883 1.71363 1.71705 +C 5.20465 0.76248 2.20746 +H 0.10242 -0.86309 -0.11338 +H 0.02318 0.67476 -0.98231 +H -0.13550 0.63915 0.79014 +H 2.35813 -0.18926 -0.77718 +H 2.19925 -0.21649 0.97713 +H 0.64780 2.84524 -0.04860 +H 2.19244 3.83785 0.10861 +H 4.33797 2.76473 -0.12008 +H 4.43842 1.03216 -0.33120 +H 4.02909 2.48720 2.38841 +H 5.60363 -0.02751 1.57931 +H 5.48003 0.75827 3.25746 + +17 +-1652.61 +C 1.54843 2.10646 0.22799 +O 2.94608 2.31019 0.40028 +C 3.70547 1.62565 -0.59873 +C 5.18715 1.90725 -0.36849 +C 6.05786 1.03309 -1.26357 +C 5.43552 3.37972 -0.62407 +O 6.21587 3.81635 -1.46663 +H 1.02089 2.66702 1.00443 +H 1.30146 1.04558 0.33183 +H 1.22498 2.47589 -0.75015 +H 3.39286 1.96796 -1.59273 +H 3.50854 0.55051 -0.51478 +H 5.44669 1.72841 0.68191 +H 5.83805 1.20277 -2.32354 +H 5.89642 -0.02797 -1.04809 +H 7.12015 1.25068 -1.10775 +H 4.87831 4.07496 0.02819 + +15 +-1482.56 +C 1.00601 -0.06680 -0.06854 +O 2.42452 -0.00461 -0.10024 +C 2.89401 1.33855 0.00000 +C 4.33801 1.33855 0.00000 +C 5.52817 1.33855 0.00000 +C 6.97217 1.33855 0.00000 +O 7.45812 2.65636 -0.21962 +H 0.70509 -1.11464 -0.14902 +H 0.57897 0.48476 -0.91154 +H 0.62481 0.33384 0.87583 +H 2.51536 1.78809 0.92513 +H 2.51256 1.91848 -0.84801 +H 7.37264 0.69200 -0.78666 +H 7.36989 0.98854 0.95692 +H 7.00465 2.98787 -1.01311 + +13 +-1350.71 +C 1.01130 -0.07384 0.06409 +O 2.43060 -0.00893 0.05946 +C 2.89401 1.33855 0.00000 +C 4.33801 1.33855 0.00000 +C 5.52817 1.33855 0.00000 +C 6.96859 1.32707 0.00056 +O 7.60465 2.37146 -0.03082 +H 0.71477 -1.12508 0.11018 +H 0.60414 0.36381 -0.85257 +H 0.60644 0.44174 0.94033 +H 2.51306 1.89209 0.86561 +H 2.51293 1.81362 -0.91099 +H 7.43922 0.33200 0.03054 + +19 +-1786.48 +C 3.14567 -1.11503 0.26640 +O 4.04825 -0.01739 0.30856 +C 3.44253 1.17826 -0.18704 +C 4.47815 2.29616 -0.11839 +C 3.91402 3.63027 -0.60144 +C 4.93862 4.74975 -0.47726 +O 3.51134 3.52370 -1.96459 +H 3.66297 -2.00055 0.64526 +H 2.82658 -1.31019 -0.76204 +H 2.27589 -0.91950 0.90086 +H 2.57177 1.42791 0.43014 +H 3.11551 1.01703 -1.22039 +H 5.34296 2.00472 -0.72797 +H 4.84502 2.38788 0.91149 +H 3.02487 3.89256 -0.01785 +H 5.82987 4.53696 -1.07801 +H 5.24457 4.89501 0.56322 +H 4.52290 5.69061 -0.85409 +H 4.30727 3.35394 -2.49869 + +17 +-1660.53 +C 2.35456 0.12348 -0.83169 +O 3.68030 0.62345 -0.70824 +C 3.68765 1.97650 -0.24803 +C 5.13066 2.44502 -0.18039 +C 5.23603 3.88304 0.27087 +C 6.61846 4.48008 0.27791 +O 4.25526 4.54854 0.60195 +H 2.40868 -0.91401 -1.17186 +H 1.79480 0.70463 -1.57069 +H 1.84297 0.14887 0.13508 +H 3.21945 2.02821 0.74240 +H 3.11325 2.60299 -0.94112 +H 5.59794 2.34910 -1.16734 +H 5.69699 1.81419 0.51385 +H 7.29915 3.82854 0.83193 +H 6.59624 5.45724 0.76891 +H 6.96774 4.60267 -0.75001 + +17 +-1653.63 +C 3.43382 2.42648 2.86691 +O 4.34143 2.13776 1.81080 +C 3.68400 2.13236 0.54343 +C 4.70769 1.83679 -0.55076 +C 5.88944 2.80379 -0.55142 +C 5.50793 4.21955 -0.90574 +O 4.43352 4.54919 -1.39881 +H 3.99192 2.43335 3.80681 +H 2.65831 1.65704 2.92528 +H 2.97931 3.41149 2.72374 +H 3.19817 3.09942 0.37574 +H 2.91289 1.35319 0.53828 +H 4.20753 1.84270 -1.52591 +H 5.10502 0.82657 -0.39342 +H 6.63432 2.47826 -1.28596 +H 6.38008 2.82250 0.42736 +H 6.29977 4.97035 -0.73972 + +19 +-1774.79 +C 1.40428 -0.25595 -0.86848 +O 2.80663 -0.02776 -0.85612 +C 3.12451 1.24956 -0.29965 +C 4.64032 1.40360 -0.29323 +C 5.07838 2.78128 0.18045 +O 4.60498 3.00209 1.50712 +C 5.02408 4.26308 2.01196 +H 1.22037 -1.24818 -1.29080 +H 0.90109 0.48817 -1.49315 +H 1.00112 -0.22973 0.14851 +H 2.72648 1.31214 0.71977 +H 2.66544 2.03383 -0.91200 +H 5.03745 1.21167 -1.29785 +H 5.06595 0.63041 0.35982 +H 4.67942 3.55509 -0.48511 +H 6.17321 2.83858 0.16885 +H 4.62635 4.37833 3.02375 +H 4.63479 5.07401 1.38862 +H 6.11634 4.31336 2.05791 + +17 +-1637.43 +C 2.32113 -1.06653 0.73907 +O 3.55777 -0.79388 0.08592 +C 3.94872 0.51183 0.24508 +C 5.23691 0.89708 0.24529 +C 6.36706 -0.08276 0.09869 +O 5.68952 2.19423 0.38247 +C 4.72480 3.22820 0.53150 +H 2.10172 -2.13149 0.61964 +H 1.50534 -0.49513 0.28344 +H 2.39000 -0.84691 1.81007 +H 3.11792 1.19718 0.33663 +H 6.03183 -1.12397 0.06795 +H 7.05930 0.01515 0.94182 +H 6.91985 0.11918 -0.82468 +H 5.26067 4.17635 0.63557 +H 4.12647 3.07932 1.43636 +H 4.08548 3.29772 -0.35457 + +19 +-1783.7 +C 2.06494 -0.83629 0.67430 +O 1.95440 0.17933 -0.31177 +C 2.70150 1.36982 -0.04007 +C 2.40073 2.35012 -1.18272 +C 2.25453 2.02351 1.27358 +O 4.10720 1.12196 0.07886 +C 4.72162 0.58219 -1.08215 +H 1.58632 -1.73920 0.28335 +H 1.53740 -0.55096 1.58952 +H 3.10995 -1.07330 0.89523 +H 2.58318 1.88927 -2.15980 +H 3.02561 3.24707 -1.11574 +H 1.34582 2.64654 -1.17876 +H 2.55379 1.42162 2.13943 +H 1.16696 2.14336 1.31192 +H 2.72840 3.00295 1.40698 +H 5.73610 0.27374 -0.81332 +H 4.80132 1.33959 -1.86647 +H 4.18496 -0.29575 -1.45289 + +17 +-1635.48 +C 1.14934 4.18273 -0.50870 +O 2.16524 3.26310 -0.88466 +C 3.15258 3.12879 0.13370 +C 4.16803 2.14557 -0.35220 +C 5.47737 2.41905 -0.44612 +O 6.49878 1.61475 -0.86792 +C 6.15807 0.29562 -1.27859 +H 0.43434 4.26115 -1.33177 +H 1.57630 5.17263 -0.32176 +H 0.62126 3.82574 0.38047 +H 2.68680 2.74621 1.04904 +H 3.60396 4.10532 0.34440 +H 3.77279 1.17540 -0.63232 +H 5.88871 3.38706 -0.17694 +H 7.07778 -0.20801 -1.59096 +H 5.47597 0.31455 -2.13479 +H 5.72728 -0.27300 -0.44784 + +17 +-1747.73 +C 0.82441 0.18828 -0.29330 +C 2.33343 0.31952 -0.11692 +C 2.89862 1.72639 -0.03876 +C 2.15962 2.84972 -0.09249 +C 4.40136 1.80439 0.14726 +C 5.09432 1.57067 -1.12926 +C 5.66453 1.38964 -2.16986 +H 0.54295 -0.86940 -0.32923 +H 0.49106 0.65329 -1.22686 +H 0.28323 0.64750 0.54047 +H 2.81478 -0.20779 -0.94947 +H 2.61240 -0.21375 0.80066 +H 1.08223 2.83627 -0.21587 +H 2.62086 3.83141 -0.02727 +H 4.72021 1.07055 0.89687 +H 4.69144 2.78592 0.54185 +H 6.16683 1.23362 -3.09695 + +17 +-1635.14 +C 3.89584 -2.47719 1.00094 +O 4.86173 -1.47653 0.71491 +C 4.24685 -0.27384 0.24893 +C 5.27255 0.80642 -0.03613 +C 6.58269 0.54183 -0.19426 +O 4.70303 2.06396 -0.08979 +C 5.56676 3.18535 -0.23641 +H 4.41432 -3.35244 1.40247 +H 3.37034 -2.77138 0.08683 +H 3.17991 -2.12308 1.74999 +H 3.55278 0.08725 1.01852 +H 3.68244 -0.48066 -0.66779 +H 6.95038 -0.47852 -0.13149 +H 7.32740 1.30223 -0.39199 +H 4.95246 4.08935 -0.19920 +H 6.07484 3.16205 -1.20534 +H 6.28877 3.23690 0.58562 + +19 +-1775.04 +C 4.00913 -1.19869 1.42957 +O 4.72618 -0.29996 0.59481 +C 3.84435 0.46930 -0.22374 +C 4.64365 1.39815 -1.15192 +C 5.52721 0.58710 -2.10038 +O 3.69683 2.19616 -1.87702 +C 4.28178 3.29299 -2.56445 +H 4.73015 -1.76506 2.02598 +H 3.42776 -1.90266 0.82591 +H 3.34931 -0.64889 2.10792 +H 3.18477 1.07084 0.41409 +H 3.20657 -0.19599 -0.81920 +H 5.27820 2.04526 -0.53368 +H 4.91639 -0.00292 -2.79242 +H 6.19213 -0.08780 -1.55400 +H 6.15462 1.24333 -2.71110 +H 3.47485 3.93119 -2.93515 +H 4.86061 2.94744 -3.42437 +H 4.91219 3.88641 -1.89404 + +15 +-1493.16 +C 4.93920 -0.79971 -0.24125 +O 3.52445 -0.69176 -0.35288 +C 2.97070 0.52220 -0.05425 +C 3.56895 1.65307 0.33577 +O 2.84579 2.79281 0.59292 +C 3.50207 3.93184 0.98235 +C 2.84844 5.06649 1.23612 +H 5.22266 -1.81928 -0.51827 +H 5.26403 -0.62592 0.78972 +H 5.44005 -0.11067 -0.92916 +H 1.89472 0.46477 -0.18018 +H 4.63472 1.75326 0.47296 +H 4.57634 3.85152 1.06947 +H 1.76883 5.12041 1.14064 +H 3.37945 5.96069 1.54299 + +13 +-1345.16 +C 1.08073 -0.01827 0.70035 +O 2.44126 0.34006 0.91364 +C 2.89401 1.33855 0.00000 +C 2.37720 2.70521 0.42982 +O 1.49274 3.31977 -0.16443 +C 4.33801 1.33855 0.00000 +C 5.52817 1.33855 0.00000 +H 0.82690 -0.82234 1.39704 +H 0.93078 -0.38412 -0.32008 +H 0.41962 0.83038 0.89965 +H 2.52605 1.12346 -1.01074 +H 2.80334 3.10186 1.36691 +H 6.59420 1.32910 0.00235 + +17 +-1641.99 +C 1.45694 0.18376 2.52941 +O 1.79816 0.24063 1.15194 +C 2.72268 1.28071 0.81525 +C 2.17169 2.66913 1.12421 +O 3.99658 1.14649 1.46270 +C 4.72545 0.09246 0.98289 +C 6.05838 0.08795 1.01399 +H 0.90553 -0.74469 2.70253 +H 0.80074 1.01649 2.79728 +H 2.34577 0.17892 3.16638 +H 2.87026 1.22762 -0.27172 +H 2.11945 2.84585 2.20395 +H 1.16645 2.79563 0.71111 +H 2.83123 3.44166 0.71512 +H 4.14094 -0.73855 0.60712 +H 6.60878 0.93374 1.41131 +H 6.62150 -0.76088 0.64328 + +17 +-1646.05 +C 2.64243 0.46739 1.54367 +O 2.39514 1.67814 0.84109 +C 3.44013 2.27638 0.15578 +C 3.02901 3.63175 -0.37830 +O 2.47947 4.40799 0.68522 +C 4.66775 1.73689 0.00503 +C 5.84838 2.32405 -0.70356 +H 1.71347 0.17284 2.04465 +H 3.40779 0.61257 2.31525 +H 2.92186 -0.33975 0.85695 +H 2.25392 3.50845 -1.14230 +H 3.84475 4.20941 -0.81528 +H 1.99482 3.77177 1.24108 +H 4.88380 0.76086 0.42658 +H 5.63975 3.26320 -1.21909 +H 6.21516 1.61371 -1.45360 +H 6.65623 2.50325 0.01514 + +17 +-1640.02 +C 2.82859 -0.92576 -0.41287 +O 2.71290 0.01872 0.64647 +C 2.95626 1.36982 0.21606 +C 2.32022 2.29475 1.27235 +O 2.75585 1.94835 2.59131 +C 4.44320 1.59196 0.12391 +C 5.09059 1.97019 -0.98668 +H 2.59443 -1.91484 -0.01205 +H 3.84700 -0.94791 -0.80938 +H 2.11622 -0.69696 -1.21042 +H 2.46208 1.55451 -0.74643 +H 1.23174 2.17701 1.26076 +H 2.55845 3.34657 1.08910 +H 2.75881 0.97019 2.60336 +H 5.01089 1.43006 1.03821 +H 4.57142 2.14453 -1.92377 +H 6.16754 2.11187 -0.97615 + +15 +-1481.5 +C 2.59420 -1.01757 0.25665 +O 2.37771 0.27173 0.82035 +C 2.89401 1.33855 0.00000 +C 2.33339 2.65082 0.58320 +O 2.60570 2.76747 1.98429 +C 4.33801 1.33855 0.00000 +C 5.52817 1.33855 0.00000 +H 2.04923 -1.74772 0.86084 +H 3.65618 -1.27893 0.28495 +H 2.21854 -1.06492 -0.76933 +H 2.50762 1.22817 -1.02045 +H 1.24348 2.66446 0.47727 +H 2.74300 3.53036 0.07657 +H 2.51651 1.86018 2.33816 +H 6.59385 1.34345 0.01164 + +15 +-1512.27 +C 3.76872 -1.62575 -0.09430 +O 4.77935 -0.63234 -0.20915 +C 4.23902 0.67745 -0.10175 +C 5.26939 1.80772 -0.16310 +O 4.92399 2.98404 -0.03748 +C 6.70085 1.44967 -0.38936 +C 7.63957 2.39740 -0.50328 +H 4.23452 -2.60694 -0.22130 +H 3.00924 -1.49599 -0.87122 +H 3.30504 -1.58588 0.89681 +H 3.71531 0.77363 0.85585 +H 3.53483 0.84141 -0.92600 +H 6.95353 0.39852 -0.46154 +H 7.39408 3.45357 -0.43462 +H 8.67818 2.13288 -0.67024 + +13 +-1350.94 +C 4.73514 -1.11621 -0.06796 +O 3.78410 -0.21386 -0.61837 +C 3.81089 1.06276 0.00229 +C 5.01072 1.96574 -0.29156 +O 5.96754 1.67303 -0.99674 +C 4.98177 3.26245 0.35556 +C 4.96404 4.33670 0.89295 +H 4.60853 -2.08563 -0.55767 +H 4.56566 -1.24627 1.00535 +H 5.75699 -0.77269 -0.24762 +H 3.71272 0.94352 1.08811 +H 2.92039 1.59518 -0.35098 +H 4.96112 5.29241 1.36383 + +19 +-1909.06 +C 1.88141 -0.30802 -1.31821 +C 2.21681 0.24129 0.06312 +C 2.87851 1.60910 -0.00044 +C 2.03966 2.79600 -0.11963 +C 0.70109 2.83311 -0.18856 +C 4.22618 1.67189 0.07704 +C 5.13275 2.86254 0.05260 +H 1.38481 -1.27926 -1.22552 +H 2.78961 -0.45144 -1.91361 +H 1.21430 0.35927 -1.87251 +H 2.88000 -0.47690 0.56371 +H 1.31766 0.27141 0.68941 +H 2.54269 3.75833 -0.15630 +H 0.07754 1.94794 -0.16508 +H 0.18840 3.78641 -0.27422 +H 4.77207 0.73204 0.16467 +H 4.61499 3.82172 0.01031 +H 5.79457 2.80016 -0.81718 +H 5.75647 2.86369 0.95234 + +17 +-1640.22 +C 1.65988 2.36823 -1.33286 +O 3.04464 2.10302 -1.14560 +C 3.31252 1.63374 0.18809 +C 4.82812 1.43125 0.35861 +O 5.31813 0.61915 -0.70694 +C 5.59058 2.72557 0.32522 +C 6.35326 3.18685 1.32498 +H 1.50864 2.68893 -2.36647 +H 1.33342 3.17127 -0.66610 +H 1.06824 1.46543 -1.15547 +H 2.80301 0.67093 0.31312 +H 2.92709 2.34746 0.92581 +H 5.01626 0.89915 1.29742 +H 4.86543 0.95425 -1.50564 +H 5.50872 3.31260 -0.58717 +H 6.47920 2.63440 2.25144 +H 6.88316 4.13034 1.22782 + +15 +-1482.07 +C 1.52207 -0.56140 0.40835 +O 2.89602 -0.20035 0.35281 +C 3.06287 1.17868 -0.02110 +C 4.56146 1.50904 -0.11069 +O 5.20206 1.11434 1.10213 +C 5.20958 0.82565 -1.24194 +C 5.74211 0.26435 -2.16021 +H 1.45456 -1.61574 0.68935 +H 1.05168 -0.43014 -0.57087 +H 0.99975 0.03613 1.16149 +H 2.60459 1.79506 0.76124 +H 2.56122 1.37170 -0.97659 +H 4.68822 2.59128 -0.21917 +H 4.89987 0.19600 1.24593 +H 6.21980 -0.24064 -2.96805 + +17 +-1635.75 +C 2.60539 -1.52186 0.55055 +O 3.35526 -0.31419 0.56926 +C 2.84459 0.62867 -0.37183 +C 3.62000 1.93853 -0.26304 +O 3.10025 2.85221 -1.23100 +C 3.63800 4.10572 -1.26483 +C 4.60046 4.63263 -0.49986 +H 3.07061 -2.22884 1.24307 +H 2.60579 -1.96246 -0.45196 +H 1.57806 -1.33599 0.87930 +H 1.78083 0.81455 -0.18116 +H 2.93566 0.22690 -1.38804 +H 4.68537 1.75140 -0.44481 +H 3.50494 2.34143 0.75140 +H 3.15493 4.67936 -2.04853 +H 5.09803 4.08304 0.28994 +H 4.91421 5.66041 -0.65759 + +17 +-1632.19 +C 1.40780 2.70520 -1.34856 +O 1.88988 2.48675 -0.02988 +C 2.86948 1.45150 0.00430 +O 4.04811 1.78121 -0.72371 +C 4.86807 2.75902 -0.05483 +C 6.19355 2.25815 0.44532 +C 6.13209 3.12483 -0.77868 +H 0.60015 3.44165 -1.30082 +H 1.00740 1.78032 -1.77619 +H 2.19967 3.10530 -1.98866 +H 2.44985 0.52713 -0.40841 +H 3.12435 1.25389 1.05170 +H 4.37910 3.55770 0.49787 +H 6.42697 1.20922 0.30961 +H 6.58685 2.69115 1.35633 +H 6.48201 4.14762 -0.69872 +H 6.31552 2.66401 -1.74243 + +15 +-1536.16 +C 1.45458 0.65714 -0.43664 +O 2.74355 0.86553 0.13795 +C 3.75215 0.88130 -0.77137 +O 3.63336 0.73239 -1.97889 +C 5.06358 1.11260 -0.11354 +C 6.31392 0.44529 -0.63871 +C 6.13259 1.92604 -0.80647 +H 0.72338 0.60893 0.37568 +H 1.42232 -0.29013 -0.98574 +H 1.18951 1.49393 -1.09174 +H 5.00366 1.22693 0.96511 +H 6.23392 -0.17684 -1.52406 +H 7.04539 0.09922 0.08236 +H 6.73965 2.58765 -0.19953 +H 5.93054 2.29984 -1.80518 + +15 +-1540.83 +C 1.28960 0.44973 -0.46566 +O 2.68144 0.37898 -0.15454 +C 3.34529 1.54492 -0.35650 +O 2.86884 2.59403 -0.75666 +C 4.76543 1.32479 -0.00998 +C 5.66231 2.31660 -0.12713 +C 7.11200 2.16899 0.19649 +H 0.84295 -0.52277 -0.24191 +H 1.14720 0.65983 -1.53045 +H 0.79441 1.20753 0.14914 +H 5.04250 0.33602 0.33500 +H 5.34213 3.29664 -0.47852 +H 7.35897 1.15846 0.53705 +H 7.39188 2.87338 0.98548 +H 7.71541 2.38714 -0.68996 + +17 +-1680.8 +C 2.57859 0.06671 -2.38529 +O 3.48868 0.12878 -1.28673 +C 4.29359 1.22902 -1.29588 +O 4.28039 2.10056 -2.15515 +C 5.22491 1.19937 -0.09915 +C 6.46243 0.37782 -0.43693 +C 5.60064 2.61714 0.32257 +H 1.89691 0.92286 -2.36669 +H 1.98769 -0.84796 -2.28494 +H 3.12354 0.02447 -3.33357 +H 4.69090 0.73461 0.73884 +H 7.01089 0.81285 -1.28004 +H 6.18841 -0.64507 -0.71737 +H 7.14127 0.32281 0.42036 +H 6.14838 3.14046 -0.46923 +H 6.23080 2.60268 1.21811 +H 4.70409 3.20524 0.54795 + +15 +-1538.75 +C 1.81018 2.96789 0.69077 +O 3.21080 2.74096 0.53540 +C 3.53478 1.45389 0.25003 +O 2.73832 0.53338 0.12803 +C 5.00964 1.27784 0.10625 +C 5.46144 -0.13485 -0.11446 +C 5.87202 2.30707 0.16487 +H 1.66898 4.00368 1.01019 +H 1.39111 2.31092 1.45892 +H 1.29670 2.82549 -0.26448 +H 5.16052 -0.76907 0.72585 +H 6.55020 -0.20590 -0.20825 +H 5.02354 -0.53983 -1.03264 +H 5.54570 3.33116 0.32073 +H 6.94065 2.15198 0.05502 + +13 +-1381.23 +C 1.09217 -0.06676 0.42680 +O 2.51754 -0.02905 0.40461 +C 3.02474 1.16634 0.00544 +O 2.38591 2.15454 -0.31906 +C 4.46750 1.16827 0.00000 +C 5.65766 1.16827 0.00000 +C 7.10166 1.16827 0.00000 +H 0.78407 -1.06497 0.75077 +H 0.68613 0.11208 -0.57385 +H 0.69965 0.66443 1.14087 +H 7.49573 2.18912 -0.01155 +H 7.49572 0.64782 -0.87830 +H 7.49571 0.66784 0.88987 + +15 +-1534.51 +C 1.67263 0.03655 -1.00889 +O 3.00309 0.13761 -0.49865 +C 3.44685 1.42277 -0.35813 +O 2.78838 2.41952 -0.62303 +C 4.85786 1.40339 0.21108 +C 5.46961 2.77598 0.26443 +C 6.61906 3.11710 -0.33050 +H 1.42525 -1.02433 -1.10088 +H 1.60519 0.49509 -2.00016 +H 0.96187 0.49940 -0.31696 +H 5.46809 0.73415 -0.40664 +H 4.80735 0.99923 1.22804 +H 4.92008 3.53276 0.82336 +H 7.20374 2.40511 -0.90517 +H 7.00035 4.13194 -0.25685 + +17 +-1752.37 +C 2.45050 -0.61232 1.40780 +C 2.56147 -0.04615 -0.00093 +C 3.01470 1.39699 0.00000 +C 2.17728 2.45249 -0.03389 +C 0.68201 2.43118 -0.02364 +C 4.39716 1.65322 0.00000 +C 5.56739 1.87011 0.00000 +H 2.12667 -1.65738 1.36914 +H 1.71980 -0.05467 2.00321 +H 3.41330 -0.57762 1.92859 +H 1.60125 -0.15790 -0.51636 +H 3.27000 -0.65372 -0.57881 +H 2.60499 3.45570 -0.05591 +H 0.26182 1.43731 0.14344 +H 0.29909 2.81306 -0.97450 +H 0.31392 3.08012 0.77719 +H 6.61426 2.06529 0.00010 + +13 +-1376.32 +C 2.20320 -1.25862 -0.45748 +O 3.47828 -0.64019 -0.27722 +C 3.42681 0.72470 -0.19575 +O 2.39792 1.38293 -0.26476 +C 4.83030 1.26231 -0.00896 +C 4.88531 2.73096 0.07514 +C 4.93742 3.92855 0.14409 +H 2.35427 -2.34096 -0.49524 +H 1.75322 -0.93840 -1.40238 +H 1.54282 -1.03064 0.38506 +H 5.43845 0.92585 -0.85582 +H 5.23947 0.83106 0.91120 +H 4.97221 4.99241 0.20392 + +17 +-1634.75 +C 4.07122 -0.41713 2.11048 +O 4.88339 -0.08442 0.99310 +C 4.66657 1.25670 0.56160 +O 5.13470 2.22890 1.49632 +C 6.51350 2.09951 1.81924 +C 5.27494 1.50055 -0.79633 +C 5.99820 0.63576 -1.52321 +H 4.23482 -1.47110 2.34973 +H 3.01122 -0.27541 1.87987 +H 4.35029 0.18084 2.98304 +H 3.58683 1.41768 0.44851 +H 6.74875 2.84027 2.58855 +H 7.14493 2.30546 0.95065 +H 6.73752 1.10853 2.22412 +H 5.09028 2.49165 -1.20341 +H 6.21419 -0.36485 -1.16041 +H 6.39313 0.91616 -2.49389 + +15 +-1475.1 +C 1.03297 -0.09978 -0.17596 +O 2.40879 0.00620 0.16321 +C 2.89401 1.33855 0.00000 +O 2.36956 2.23760 0.98369 +C 2.60475 1.82171 2.32363 +C 4.33801 1.33855 0.00000 +C 5.52817 1.33855 0.00000 +H 0.71917 -1.13405 -0.01100 +H 0.87643 0.14543 -1.23069 +H 0.42161 0.55015 0.45723 +H 2.55971 1.71647 -0.97426 +H 2.19052 2.58382 2.98986 +H 3.67333 1.73254 2.53713 +H 2.09710 0.87634 2.53547 +H 6.59349 1.33500 0.00231 + +17 +-1639.77 +C 2.61448 -0.23798 1.30149 +O 2.28341 0.22448 -0.00010 +C 2.79502 1.53687 -0.24320 +O 4.21966 1.56719 -0.18689 +C 4.83541 2.76595 -0.41012 +C 4.29328 3.95659 -0.70817 +C 5.10725 5.19120 -0.92744 +H 2.09080 -1.18236 1.47233 +H 2.29636 0.47848 2.06496 +H 3.68973 -0.42285 1.38105 +H 2.35940 2.22903 0.48837 +H 2.46155 1.81959 -1.24792 +H 5.90760 2.62628 -0.31283 +H 3.22060 4.08120 -0.81055 +H 6.17789 5.01359 -0.78503 +H 4.79544 5.97121 -0.22615 +H 4.95421 5.56211 -1.94545 + +19 +-1783.54 +C 4.12242 6.40347 1.41931 +O 5.26909 5.78107 0.85525 +C 5.49742 6.21315 -0.48188 +O 4.54967 5.68601 -1.40217 +C 4.62122 4.26817 -1.57248 +C 3.34814 3.85244 -2.30616 +C 5.84533 3.86519 -2.39060 +H 3.97160 5.99526 2.42102 +H 3.23044 6.19886 0.82195 +H 4.27947 7.48243 1.50521 +H 6.51411 5.92960 -0.76914 +H 5.45168 7.30691 -0.53400 +H 4.63625 3.76783 -0.59634 +H 3.26464 4.37003 -3.26887 +H 2.46430 4.13012 -1.72234 +H 3.32169 2.77352 -2.48474 +H 5.92253 4.46702 -3.30184 +H 5.80869 2.80629 -2.66739 +H 6.76757 4.02427 -1.82427 + +17 +-1642.86 +C 2.44860 0.85528 1.96465 +O 2.47485 0.74918 0.54901 +C 2.94758 1.95077 -0.06360 +O 4.31512 2.19589 0.25455 +C 4.92169 3.31374 -0.27390 +C 6.35485 3.44695 0.15516 +C 4.34991 4.21710 -1.08582 +H 2.03630 -0.07304 2.37022 +H 1.80745 1.68493 2.27880 +H 3.45861 0.98620 2.36482 +H 2.31372 2.78802 0.25461 +H 2.84328 1.80983 -1.14517 +H 6.41862 3.49358 1.24697 +H 6.82722 4.34932 -0.24712 +H 6.93260 2.58279 -0.18862 +H 3.32185 4.15565 -1.42160 +H 4.91668 5.06881 -1.45304 + +17 +-1635.59 +C 2.54126 0.89360 -2.28935 +O 2.36746 1.98605 -1.39727 +C 2.78051 1.65816 -0.07631 +O 4.18618 1.47414 0.03678 +C 4.89269 2.69494 -0.16274 +C 6.33689 2.41986 0.11249 +C 7.33431 2.63451 -0.75469 +H 2.16269 1.18993 -3.27089 +H 1.97443 0.02182 -1.94916 +H 3.60115 0.63952 -2.39012 +H 2.28403 0.73863 0.25221 +H 2.45381 2.45716 0.59849 +H 4.53491 3.45530 0.54085 +H 4.74126 3.05383 -1.18637 +H 6.56813 2.01418 1.09414 +H 7.15166 3.03100 -1.74905 +H 8.36137 2.40638 -0.48585 + +15 +-1477.23 +C 2.68350 -0.76744 1.24925 +O 2.37150 -0.08727 0.04032 +C 2.84126 1.25556 0.05520 +O 4.25828 1.34652 0.01833 +C 4.77961 0.85790 -1.21387 +C 6.22326 1.12112 -1.26139 +C 7.40441 1.33469 -1.30829 +H 2.26243 -1.77497 1.19252 +H 2.23934 -0.25414 2.10758 +H 3.76655 -0.85263 1.37831 +H 2.48204 1.76705 0.95537 +H 2.41148 1.78229 -0.80436 +H 4.28888 1.36028 -2.05512 +H 4.59754 -0.21935 -1.29120 +H 8.45193 1.52496 -1.34759 + +13 +-1423.73 +O -0.01958 0.02487 -1.23316 +C 0.02464 -1.07953 -0.28029 +C 1.26151 -0.65335 0.47042 +C 1.22705 0.69395 0.49929 +C -0.03085 1.08799 -0.23413 +C -1.24162 0.62991 0.53973 +C -1.20720 -0.71731 0.51091 +H 0.04098 -2.03450 -0.80390 +H 1.98670 -1.30371 0.92876 +H 1.91855 1.36037 0.98579 +H -0.06391 2.06407 -0.71616 +H -1.95036 1.26013 1.04957 +H -1.88224 -1.40406 0.99268 + +13 +-1438.75 +O -1.35027 0.83642 0.60642 +C -1.11771 -0.38009 -0.11759 +C -0.17749 -1.41733 0.34991 +C 1.15570 -1.24143 0.39460 +C 1.74843 0.02075 -0.00535 +C 0.97535 1.03807 -0.42815 +C -0.49352 0.94928 -0.53867 +H -1.93747 -0.75619 -0.71945 +H -0.60277 -2.36188 0.67477 +H 1.81458 -2.02693 0.75064 +H 2.82543 0.12651 0.06797 +H 1.43767 1.98152 -0.70165 +H -0.90750 1.43715 -1.41405 + +19 +-1901.45 +C 1.79671 -0.87370 0.94255 +C 3.20610 -0.38095 0.63563 +C 3.35171 1.15037 0.73982 +C 3.11275 1.64087 2.14879 +C 2.17096 2.53297 2.48845 +C 4.73456 1.56157 0.28796 +C 4.97965 2.40983 -0.72087 +H 1.73476 -1.95494 0.78285 +H 1.06210 -0.39271 0.28911 +H 1.51848 -0.67552 1.98196 +H 3.46636 -0.70262 -0.38143 +H 3.91164 -0.88190 1.31159 +H 2.60871 1.60280 0.06840 +H 3.75427 1.23687 2.92936 +H 1.50691 2.97017 1.74974 +H 2.05137 2.84728 3.52032 +H 5.57884 1.13492 0.82647 +H 4.17598 2.86949 -1.28735 +H 5.99754 2.66715 -0.99446 + +13 +-1437.73 +O 0.91277 -1.30794 -0.00439 +C -0.43985 -1.49070 -0.00037 +C -1.45114 -0.61540 0.00149 +C -1.39294 0.81988 -0.00130 +C -0.29913 1.58670 -0.00105 +C 1.06975 1.15133 0.00199 +C 1.54742 -0.10012 0.00004 +H -0.63239 -2.55846 0.00104 +H -2.46069 -1.02397 0.00458 +H -2.36222 1.31633 -0.00364 +H -0.43462 2.66737 -0.00322 +H 1.79912 1.95974 0.00544 +H 2.61631 -0.28365 0.00169 + +15 +-1557.23 +O 0.98760 0.18857 -0.70644 +C 2.14172 0.07211 0.11926 +C 2.47781 -1.33005 0.77948 +C 3.85714 -0.56052 0.94252 +C 3.55688 -0.14348 -0.56115 +C 3.52463 0.65461 1.75131 +C 2.37784 1.07807 1.19656 +H 0.23831 0.10191 -0.09389 +H 2.46902 -2.20606 0.12094 +H 1.95008 -1.57862 1.70633 +H 4.76285 -1.11365 1.18236 +H 4.07127 0.75169 -0.92634 +H 3.62992 -0.92920 -1.32160 +H 4.08495 1.08428 2.56568 +H 1.77949 1.93803 1.44643 + +17 +-1719.32 +O 1.66789 -0.24266 -0.89843 +C 2.81910 0.05373 -0.11233 +C 3.51257 -1.08508 0.57253 +C 4.12594 -0.44488 -0.64414 +C 5.12228 0.67360 -0.53763 +C 4.25551 1.93335 -0.44084 +C 2.99916 1.48218 0.31270 +H 0.85604 -0.18603 -0.36696 +H 3.09442 -2.07845 0.45755 +H 3.97199 -0.91063 1.53755 +H 4.13208 -0.96622 -1.59035 +H 5.73870 0.55577 0.36085 +H 5.78435 0.71587 -1.40776 +H 4.76863 2.76405 0.05123 +H 3.97384 2.25735 -1.45005 +H 3.15645 1.54190 1.39612 +H 2.13882 2.10905 0.05684 + +15 +-1578.94 +O 1.82493 0.54358 1.20040 +C 2.74419 0.07454 0.21033 +C 3.37940 1.10415 -0.68123 +C 4.20226 0.44656 0.39193 +C 4.93674 -0.79714 0.11044 +C 4.14039 -1.84045 -0.17889 +C 2.69537 -1.40272 -0.13758 +H 0.93892 0.66890 0.82018 +H 3.10833 2.14319 -0.53375 +H 3.57274 0.84580 -1.71563 +H 4.47940 1.00197 1.27836 +H 6.01743 -0.84771 0.14789 +H 4.47044 -2.84189 -0.40827 +H 2.21311 -1.55670 -1.10776 +H 2.15449 -1.96938 0.62717 + +17 +-1717.38 +O 1.04364 -0.10107 -0.09966 +C 2.45733 0.06165 -0.02987 +C 3.36835 -0.60325 -1.09962 +C 4.42968 -0.31448 0.01014 +C 3.29382 -0.76811 0.98354 +C 4.46070 1.21165 0.13115 +C 2.95348 1.49801 0.09760 +H 0.70625 0.22739 0.75119 +H 3.49738 -0.06543 -2.04385 +H 3.16838 -1.65836 -1.31831 +H 5.36591 -0.87015 -0.00023 +H 3.08457 -1.84306 1.01933 +H 3.35263 -0.38517 2.00678 +H 4.91826 1.54157 1.06873 +H 4.98428 1.68112 -0.70724 +H 2.67410 2.11629 -0.76139 +H 2.60949 1.98102 1.01744 + +15 +-1511.66 +O 1.55027 -0.27475 -0.78911 +C 2.77547 0.05285 -0.13747 +C 3.55050 -1.05368 0.51576 +C 4.04307 -0.44346 -0.75985 +O 5.01655 0.62809 -0.67731 +C 4.28599 1.85355 -0.48510 +C 2.99466 1.47716 0.24306 +H 0.80772 -0.28018 -0.16078 +H 3.14951 -2.05862 0.46424 +H 4.10491 -0.84448 1.42236 +H 3.98002 -1.01813 -1.67562 +H 4.89123 2.56377 0.08468 +H 4.07224 2.27600 -1.47253 +H 3.13141 1.55785 1.32802 +H 2.17084 2.13900 -0.04227 + +15 +-1512.61 +O 1.70556 -0.13297 -0.91508 +C 2.85535 0.09574 -0.09576 +C 3.50460 -1.10658 0.52601 +C 4.14840 -0.38346 -0.62750 +C 5.13282 0.71210 -0.41917 +O 4.39345 1.88424 -0.03269 +C 3.08433 1.48229 0.40904 +H 0.88247 -0.04831 -0.40394 +H 3.07125 -2.07996 0.32850 +H 3.94539 -1.00668 1.51047 +H 4.17878 -0.83543 -1.60707 +H 5.84561 0.47102 0.37613 +H 5.68893 0.94262 -1.33270 +H 3.05906 1.51954 1.50264 +H 2.35494 2.19568 0.01513 + +15 +-1504.8 +O 1.02004 -0.08203 -0.09612 +C 2.43797 0.05864 -0.02697 +C 3.34539 -0.62599 -1.09769 +C 4.39150 -0.25955 0.01935 +C 3.26822 -0.80015 0.97986 +O 4.40190 1.19017 0.14558 +C 2.99341 1.48884 0.10254 +H 0.68835 0.20770 0.77139 +H 3.46314 -0.09633 -2.04722 +H 3.17186 -1.68960 -1.29221 +H 5.37415 -0.72964 0.01713 +H 3.08709 -1.88003 0.98229 +H 3.31135 -0.43467 2.00967 +H 2.77041 2.11241 -0.76785 +H 2.68958 1.97905 1.03141 + +13 +-1429.63 +O 0.92325 0.04403 -0.17315 +C 2.09803 0.24200 -0.02095 +C 3.43511 -0.47559 0.65088 +C 3.52628 0.99636 1.31452 +C 3.22345 1.44792 -0.20755 +C 4.28596 0.77810 -1.01629 +C 4.42038 -0.44317 -0.47089 +H 3.33548 -1.35388 1.27873 +H 2.75795 1.24396 2.05711 +H 4.50590 1.28172 1.71168 +H 2.91490 2.46361 -0.42837 +H 4.82335 1.19537 -1.85417 +H 5.09064 -1.23528 -0.76783 + +15 +-1554.7 +O 0.96259 -0.30767 -0.22211 +C 2.25037 0.24711 0.12104 +C 3.53810 -0.45275 -0.51824 +C 4.20673 0.94530 -0.16224 +C 2.83208 1.40843 -0.81450 +C 2.86481 0.84085 -2.19695 +C 3.33556 -0.39964 -1.99980 +H 0.34621 0.44015 -0.15902 +H 2.29438 0.43956 1.20043 +H 3.93925 -1.36223 -0.07556 +H 4.35476 1.17057 0.90025 +H 5.12216 1.20642 -0.70538 +H 2.49868 2.43534 -0.67622 +H 2.56464 1.31233 -3.11849 +H 3.50839 -1.18332 -2.71976 + +17 +-1745.35 +C 2.80785 -1.00783 -0.73486 +C 2.45812 0.03815 0.31895 +C 3.02739 1.43282 0.00000 +C 2.54021 2.43063 1.02494 +C 1.78511 3.50198 0.74433 +C 4.47139 1.43282 0.00000 +C 5.66155 1.43282 0.00000 +H 2.31114 -1.95541 -0.50262 +H 3.88500 -1.19891 -0.76863 +H 2.48194 -0.68887 -1.72988 +H 2.81718 -0.31342 1.29537 +H 1.36418 0.09860 0.38874 +H 2.66904 1.73024 -0.99435 +H 2.83017 2.25335 2.05974 +H 1.46951 3.72988 -0.26894 +H 1.47122 4.17999 1.53196 +H 6.72709 1.43609 0.00106 + +21 +-2045.45 +C 2.13557 -0.97690 -0.71262 +C 1.97246 0.39359 -0.07642 +C 3.23354 1.19983 -0.17090 +C 3.35560 2.32970 -1.16272 +C 3.22424 2.63225 0.30867 +C 4.39080 3.17708 1.07684 +C 4.44741 2.60537 2.48485 +H 1.19782 -1.53812 -0.65577 +H 2.91001 -1.55594 -0.19747 +H 2.42539 -0.89154 -1.76500 +H 1.70757 0.26812 0.97946 +H 1.13872 0.91816 -0.55737 +H 4.11914 0.61085 0.04526 +H 2.51026 2.55722 -1.80247 +H 4.31675 2.47701 -1.64294 +H 2.28398 3.04962 0.65406 +H 4.29967 4.26825 1.13114 +H 5.33470 2.95981 0.56322 +H 3.51451 2.79397 3.02501 +H 5.26996 3.05720 3.04725 +H 4.60707 1.52254 2.46119 + +17 +-1712.62 +O 1.01715 -0.02808 0.06337 +C 2.45595 -0.01179 -0.00861 +C 3.11830 1.02084 -0.97933 +C 2.69000 0.02499 -2.10044 +C 3.13373 -1.00133 -1.01261 +C 4.63165 -0.74784 -0.84806 +C 4.62039 0.78541 -0.82290 +H 0.78316 0.77931 0.55168 +H 2.86948 -0.02851 1.00615 +H 2.73370 2.03945 -1.01136 +H 3.27410 0.04459 -3.02610 +H 1.62670 0.02143 -2.36699 +H 2.76478 -2.02371 -1.07868 +H 5.02322 -1.16946 0.08306 +H 5.21287 -1.13901 -1.68908 +H 5.19466 1.21214 -1.65094 +H 5.00568 1.18214 0.12099 + +15 +-1581.02 +O 1.03433 0.02809 -0.04913 +C 2.23261 0.01433 0.02482 +C 3.47956 1.05345 0.08222 +C 4.06406 0.02644 -0.97170 +C 3.45821 -1.05043 0.01865 +C 4.23403 -0.81681 1.31496 +C 4.25524 0.72584 1.35805 +H 3.32033 2.08014 -0.23493 +H 5.15317 0.01942 -1.08551 +H 3.61426 0.06174 -1.97180 +H 3.27872 -2.05265 -0.36012 +H 3.71380 -1.23565 2.18182 +H 5.24515 -1.23325 1.27069 +H 5.27766 1.11523 1.32802 +H 3.75413 1.11044 2.25139 + +15 +-1504.59 +O 1.04634 -0.07921 0.22675 +C 2.48416 -0.03268 0.09360 +C 3.13892 -0.97022 -0.97319 +C 4.64158 -0.74811 -0.86084 +C 4.62572 0.78103 -0.82015 +C 3.11951 0.97905 -0.91636 +O 2.67366 0.03498 -1.98732 +H 0.75669 0.84497 0.15891 +H 2.94886 -0.04845 1.08650 +H 2.71808 -1.96556 -1.12264 +H 5.06328 -1.18416 0.04872 +H 5.18185 -1.12886 -1.73280 +H 5.15582 1.21783 -1.67200 +H 5.04237 1.17701 0.11011 +H 2.68145 1.97292 -1.00425 + +13 +-1374.64 +O 1.03811 0.01638 0.24305 +C 2.22724 0.01161 0.06399 +C 3.44130 -1.00223 0.00829 +C 4.22478 -0.81876 1.30383 +C 4.24866 0.72561 1.34604 +C 3.46175 1.00302 0.06985 +O 4.00277 0.02390 -0.90983 +H 3.28251 -1.97002 -0.46081 +H 3.70396 -1.24235 2.16784 +H 5.23336 -1.23719 1.24310 +H 5.26997 1.11385 1.29389 +H 3.75237 1.11926 2.23791 +H 3.32199 2.00044 -0.33951 + +17 +-1716.48 +O 0.72465 0.00853 -0.12604 +C 2.11974 0.02944 0.19791 +C 3.01689 -0.84639 -0.63080 +C 2.58340 -1.46978 -1.92759 +C 2.86121 -0.38376 -2.97145 +C 2.63117 0.93827 -2.23246 +C 3.04375 0.64359 -0.81716 +H 0.30082 0.85098 0.11088 +H 2.38360 0.14495 1.24509 +H 3.86754 -1.32761 -0.16975 +H 3.14919 -2.38013 -2.14887 +H 1.51916 -1.72785 -1.90582 +H 3.91130 -0.44425 -3.28435 +H 2.23731 -0.48441 -3.86371 +H 3.23160 1.74171 -2.67068 +H 1.57803 1.23527 -2.28210 +H 3.91805 1.18730 -0.48778 + +15 +-1574.49 +O 1.44004 0.11332 1.23040 +C 2.62635 0.07226 0.42019 +C 2.55777 0.80210 -0.89623 +C 3.80934 1.21120 -1.64564 +C 4.47091 -0.08713 -2.03426 +C 3.74301 -1.12153 -1.57941 +C 2.52725 -0.71619 -0.85804 +H 0.64852 0.34224 0.71464 +H 3.57435 0.05920 0.94980 +H 1.66862 1.34601 -1.17605 +H 4.46642 1.81201 -1.00977 +H 3.55089 1.78548 -2.54074 +H 5.39601 -0.16121 -2.58611 +H 4.00939 -2.16165 -1.72041 +H 1.60705 -1.22570 -1.10848 + +15 +-1509.46 +O 0.78793 0.11044 -0.13998 +C 2.16679 0.00704 0.25106 +C 3.04378 -0.90494 -0.56729 +C 2.60047 -1.43588 -1.89334 +C 2.78897 -0.25889 -2.84922 +O 2.72424 0.93585 -2.04236 +C 3.17045 0.57912 -0.70709 +H 0.67576 0.85015 -0.76786 +H 2.38707 0.08689 1.30966 +H 3.83940 -1.45918 -0.09501 +H 3.18443 -2.30429 -2.21708 +H 1.54762 -1.73955 -1.85473 +H 3.77653 -0.28976 -3.31978 +H 2.02299 -0.22656 -3.62687 +H 4.04881 1.06841 -0.30711 + +15 +-1500.15 +O 0.98233 -0.01864 0.02431 +C 2.42484 0.01624 -0.00913 +C 3.11542 1.04359 -0.97814 +C 2.66171 0.04342 -2.09932 +C 3.18555 -0.95072 -1.00156 +O 4.60566 -0.68502 -0.84393 +C 4.61785 0.75448 -0.81837 +H 0.72663 0.74492 0.56970 +H 2.81948 0.01092 1.01293 +H 2.75701 2.07028 -1.01078 +H 3.23389 0.07298 -3.03135 +H 1.59403 0.00964 -2.34213 +H 2.91377 -2.00374 -1.05270 +H 5.21132 1.13642 -1.65390 +H 5.01543 1.10694 0.13759 + +13 +-1366.13 +O 1.03777 0.04839 -0.14798 +C 2.22837 0.03239 0.00407 +C 3.48488 1.07429 0.07734 +C 4.05493 0.04104 -0.99986 +C 3.50116 -1.01309 0.06475 +O 4.20031 -0.73956 1.31143 +C 4.23611 0.70518 1.36151 +H 3.33258 2.10609 -0.22395 +H 5.14038 0.04844 -1.13472 +H 3.57065 0.04477 -1.98334 +H 3.37677 -2.05627 -0.20885 +H 5.27554 1.04528 1.35072 +H 3.72253 1.05154 2.26203 + +15 +-1510.24 +O 0.74589 0.02962 -0.01973 +C 2.16170 0.04041 0.19184 +C 2.98313 -0.83568 -0.70952 +C 2.47225 -1.40567 -1.98809 +O 2.60580 -0.36147 -2.96842 +C 2.52267 0.89548 -2.27674 +C 3.01149 0.64057 -0.89221 +H 0.32348 0.81306 0.37352 +H 2.51058 0.14624 1.21532 +H 3.86406 -1.32971 -0.32754 +H 3.06167 -2.26526 -2.31800 +H 1.42086 -1.70264 -1.92384 +H 3.14761 1.62173 -2.80426 +H 1.48538 1.24514 -2.29449 +H 3.91599 1.17349 -0.63911 + +21 +-2050.56 +C 2.18881 -0.53398 1.30279 +C 2.48458 0.06694 -0.06400 +C 3.07166 1.46404 0.03271 +C 2.01485 2.54327 0.09998 +C 4.40432 1.71784 0.03579 +C 5.46616 0.64244 0.04714 +C 5.00106 3.10500 0.02539 +H 1.76941 -1.53899 1.18891 +H 1.46400 0.07006 1.85865 +H 3.09819 -0.61521 1.90783 +H 1.55899 0.10256 -0.65224 +H 3.14559 -0.60222 -0.62470 +H 1.20047 2.24137 0.76734 +H 1.59325 2.71849 -0.89502 +H 2.38776 3.49161 0.49427 +H 5.08045 -0.35569 0.26690 +H 6.21183 0.86144 0.81964 +H 5.97484 0.60601 -0.92166 +H 4.29582 3.88150 -0.27809 +H 5.82956 3.15259 -0.69015 +H 5.38984 3.35505 1.01734 + +11 +-1224.57 +O 1.04906 -0.29512 -0.82439 +C 2.08740 -0.05245 -0.27002 +C 3.29481 -0.77557 0.50160 +O 3.24594 0.49726 1.29394 +C 3.15044 1.13192 -0.06210 +C 4.33832 0.65789 -0.82262 +C 4.43574 -0.62865 -0.44254 +H 3.12204 -1.68204 1.07323 +H 2.83045 2.16918 -0.06421 +H 4.96248 1.21826 -1.49839 +H 5.15877 -1.37228 -0.73321 + +13 +-1345.71 +O 0.87201 -0.25968 -0.21983 +C 2.25047 0.05644 0.09257 +C 3.40250 -0.75392 -0.65175 +O 4.25774 0.44839 -0.23859 +C 3.01298 1.13680 -0.79884 +C 2.89907 0.69977 -2.21495 +C 3.16905 -0.60983 -2.11380 +H 0.36455 0.49870 0.11513 +H 2.38717 0.16533 1.17552 +H 3.75948 -1.69786 -0.24153 +H 2.95255 2.19420 -0.54349 +H 2.66146 1.28571 -3.08632 +H 3.20572 -1.36622 -2.87704 + +13 +-1370.32 +O 1.25406 0.00404 1.00879 +C 2.52338 -0.00660 0.32902 +C 2.56524 0.69292 -1.00195 +O 3.86878 1.12776 -1.53147 +C 4.49824 -0.06205 -1.89200 +C 3.82436 -1.16571 -1.57209 +C 2.55466 -0.83135 -0.93174 +H 0.95377 0.91530 1.17369 +H 3.41641 0.02673 0.94527 +H 1.67639 1.20060 -1.35869 +H 5.45603 0.05066 -2.37044 +H 4.15239 -2.17748 -1.76296 +H 1.66593 -1.35198 -1.25592 + +17 +-1697.45 +O 1.02295 0.02324 -0.07019 +C 2.45247 -0.06186 0.00498 +C 3.11584 -0.72705 -1.15777 +C 3.21269 0.77227 -1.00071 +C 4.50756 1.49265 -0.62834 +C 5.87600 0.99371 -1.02806 +C 5.32389 2.23302 -1.66238 +H 0.69435 0.79438 0.42324 +H 2.89831 -0.21618 0.98274 +H 2.48611 -1.11291 -1.95013 +H 3.99001 -1.33195 -0.95367 +H 2.58578 1.34603 -1.68458 +H 4.45893 1.98610 0.34417 +H 5.94873 0.10578 -1.64456 +H 6.68271 1.10259 -0.31265 +H 5.75511 3.18636 -1.38004 +H 5.01393 2.17516 -2.69943 + +17 +-1697.1 +O 0.83038 0.02863 -0.55131 +C 2.19447 0.01102 -0.09198 +C 3.14564 -0.76150 -0.97142 +C 3.16916 0.73934 -0.98330 +C 2.33699 0.02078 1.43572 +C 1.40103 0.79122 2.33639 +C 1.38016 -0.70949 2.34773 +H 0.76973 0.02300 -1.51978 +H 2.74573 -1.27840 -1.83463 +H 3.97027 -1.27928 -0.49455 +H 4.00978 1.23847 -0.51452 +H 2.78550 1.25476 -1.85474 +H 3.37618 0.00884 1.77008 +H 0.56231 1.30442 1.88003 +H 1.82653 1.30303 3.19050 +H 1.79143 -1.22004 3.20963 +H 0.52733 -1.20606 1.89900 + +15 +-1492.77 +O 0.98059 0.01181 -0.13391 +C 2.40175 -0.07364 0.03002 +C 3.12424 -0.81106 -1.05287 +C 3.22816 0.69339 -0.97558 +C 4.51379 1.40761 -0.58304 +C 5.86688 1.07433 -1.16246 +O 5.10760 2.18646 -1.63813 +H 0.63167 0.83487 0.24962 +H 2.78691 -0.17603 1.03941 +H 2.53665 -1.23610 -1.85806 +H 3.98175 -1.40800 -0.76831 +H 2.65359 1.23263 -1.73014 +H 4.50886 1.87395 0.39880 +H 5.95635 0.21333 -1.81408 +H 6.74662 1.28465 -0.56710 + +15 +-1496.38 +O 0.94595 0.13988 -0.75639 +C 2.27581 0.09083 -0.20189 +C 3.25451 -0.68878 -1.04239 +C 3.30781 0.81072 -1.03061 +C 2.31727 0.08479 1.32581 +C 1.41617 0.93807 2.18284 +O 1.14204 -0.45116 1.96276 +H 0.34388 -0.38358 -0.19542 +H 2.88034 -1.17628 -1.93472 +H 4.04591 -1.23058 -0.53918 +H 4.13523 1.28674 -0.51928 +H 2.96622 1.33956 -1.91272 +H 3.27189 -0.18684 1.76870 +H 0.77828 1.66320 1.69301 +H 1.76727 1.23036 3.16389 + +17 +-1700.23 +O 0.98069 -0.16018 0.02586 +C 2.41087 -0.22835 -0.03136 +C 2.97608 -0.66270 -1.35192 +C 3.06874 0.78229 -0.93235 +C 4.39482 1.38025 -0.56405 +C 4.31627 2.35988 0.57294 +C 4.97802 2.22254 1.72983 +H 0.69209 0.52732 0.65069 +H 2.93763 -0.54067 0.86487 +H 2.27791 -0.92179 -2.13928 +H 3.86973 -1.27453 -1.33634 +H 2.43071 1.49322 -1.44569 +H 4.79252 1.90523 -1.44130 +H 5.11636 0.58691 -0.33032 +H 3.68090 3.23054 0.42723 +H 5.62726 1.37309 1.91874 +H 4.88345 2.96548 2.51543 + +15 +-1542.95 +O 1.11208 -0.16958 0.02297 +C 2.54090 -0.06304 0.01211 +C 3.20425 -0.55282 -1.24202 +C 3.11191 0.92806 -0.96762 +C 4.32453 1.72045 -0.59144 +C 4.93161 2.10271 -1.87088 +C 5.43554 2.41954 -2.91462 +H 0.71233 0.50774 0.59507 +H 3.06579 -0.23537 0.94653 +H 2.57483 -0.96248 -2.02379 +H 4.16676 -1.04144 -1.14918 +H 2.40210 1.50716 -1.55030 +H 5.02608 1.13594 0.01310 +H 4.03207 2.60524 -0.01739 +H 5.87997 2.69767 -3.84237 + +15 +-1515.27 +O 0.81511 -0.34989 0.10424 +C 2.07325 -0.57449 -0.54157 +C 2.35597 0.28718 -1.73765 +C 3.05191 0.56320 -0.43006 +C 4.51133 0.27899 -0.25816 +C 4.86679 -0.24383 1.11193 +O 4.05374 -0.50210 1.99637 +H 0.91013 -0.45378 1.06880 +H 2.45789 -1.58985 -0.55043 +H 1.57839 0.97147 -2.05840 +H 2.91613 -0.15685 -2.55235 +H 2.74073 1.43551 0.13385 +H 5.07892 1.20323 -0.41483 +H 4.86411 -0.45665 -0.99086 +H 5.94484 -0.40737 1.28303 + +19 +-1911.31 +C 2.21090 -0.65001 1.10133 +C 2.56505 0.19221 -0.11726 +C 2.37515 1.68021 0.11303 +C 0.94905 2.11176 0.33508 +C 3.44143 2.50357 0.07351 +C 3.44251 3.93469 0.26869 +C 4.55268 4.67725 0.18061 +H 2.43734 -1.70378 0.90854 +H 1.14436 -0.58055 1.34104 +H 2.78181 -0.33573 1.98145 +H 1.94947 -0.12114 -0.96961 +H 3.60234 -0.02825 -0.39599 +H 0.29493 1.65149 -0.41354 +H 0.80066 3.19068 0.25557 +H 0.60833 1.80088 1.32797 +H 4.42342 2.06653 -0.11605 +H 2.50823 4.43596 0.50168 +H 5.52291 4.24614 -0.04683 +H 4.51052 5.75144 0.33570 + +15 +-1495.78 +O 0.60891 0.78455 -0.45437 +C 1.65198 -0.03389 0.09644 +C 2.15825 -1.11612 -0.80793 +C 3.00793 0.09752 -0.54774 +O 4.12598 -0.07366 0.34763 +C 5.25782 -0.48582 -0.30708 +C 6.40819 -0.68256 0.33610 +H 0.52062 1.61473 0.04571 +H 1.61563 -0.25378 1.15885 +H 1.70391 -1.21497 -1.78591 +H 2.45388 -2.05430 -0.35486 +H 3.09638 0.83897 -1.33672 +H 5.14765 -0.64585 -1.37198 +H 6.48338 -0.51604 1.40596 +H 7.29429 -1.01479 -0.19331 + +17 +-1713.9 +O 1.00231 0.06053 0.06253 +C 2.41587 -0.00758 -0.00407 +C 2.97720 -1.12913 0.87878 +C 3.77876 -0.28109 1.86720 +C 4.50337 0.78181 0.98032 +C 3.02202 1.19693 0.71263 +C 2.84322 0.91072 2.24014 +H 0.65557 -0.77882 -0.28508 +H 2.73428 -0.08558 -1.04755 +H 3.63324 -1.79754 0.31262 +H 2.19988 -1.71913 1.37530 +H 4.34151 -0.77328 2.65872 +H 5.07280 0.40482 0.12535 +H 5.11953 1.51477 1.51512 +H 2.82218 2.20076 0.34084 +H 3.26563 1.65884 2.92152 +H 1.83686 0.65566 2.58467 + +15 +-1580.88 +O 0.99546 -0.12396 0.09058 +C 2.20633 -0.04056 0.03959 +C 3.20427 -1.19184 0.07077 +C 4.52694 -0.38357 -0.02448 +C 4.31090 0.71945 -1.13088 +C 3.22931 1.18096 -0.07372 +C 4.38517 0.84728 0.95254 +H 3.06932 -1.84432 -0.79453 +H 3.13489 -1.73802 1.01397 +H 5.46547 -0.93718 -0.02425 +H 3.92709 0.36976 -2.09351 +H 5.14616 1.40663 -1.30631 +H 2.83307 2.19154 -0.12141 +H 5.22792 1.54700 0.98315 +H 4.07237 0.61879 1.97545 + +15 +-1505.95 +O 1.01043 0.03845 -0.03850 +C 2.42727 -0.02200 -0.05048 +C 2.97187 -1.14877 0.83106 +C 3.74993 -0.28397 1.81732 +C 4.50812 0.77664 0.97283 +C 3.02130 1.15527 0.72268 +O 2.82811 0.83655 2.18227 +H 0.67097 -0.85060 -0.23477 +H 2.78394 -0.07628 -1.08341 +H 3.63651 -1.81714 0.27613 +H 2.18820 -1.73212 1.32266 +H 4.26153 -0.72768 2.67144 +H 5.08157 0.41482 0.11628 +H 5.09417 1.50524 1.54027 +H 2.78804 2.18761 0.46223 + +13 +-1371.21 +O 0.97907 -0.15011 -0.04901 +C 2.19026 -0.06661 -0.00522 +C 3.17970 -1.21521 0.05376 +C 4.47730 -0.38487 -0.03882 +C 4.31317 0.71996 -1.14578 +C 3.23758 1.13443 -0.07989 +O 4.31557 0.77374 0.92322 +H 3.06145 -1.87838 -0.80499 +H 3.10399 -1.74502 1.00500 +H 5.44557 -0.87933 0.04584 +H 3.93683 0.38555 -2.11467 +H 5.15507 1.40411 -1.26907 +H 2.90121 2.16584 -0.01586 + +17 +-1719.53 +O 1.13172 0.04101 0.49000 +C 2.51574 0.02523 0.13044 +C 2.83128 -1.29998 -0.58179 +C 2.52004 -1.02560 -2.02962 +C 3.52237 -0.38414 -2.94995 +C 2.50600 0.46089 -2.23198 +C 2.80937 1.11671 -0.91130 +H 0.92746 0.93228 0.82130 +H 3.09756 0.15069 1.04818 +H 2.22340 -2.12656 -0.19995 +H 3.89139 -1.55483 -0.47254 +H 1.70120 -1.60657 -2.42921 +H 4.55925 -0.33363 -2.63856 +H 3.39298 -0.53196 -4.01681 +H 1.67721 0.89735 -2.77216 +H 3.86511 1.40849 -0.87720 +H 2.18878 2.00546 -0.76465 + +15 +-1596.86 +O 1.57044 0.04188 1.36959 +C 2.40694 0.01238 0.47470 +C 2.97096 -1.26234 -0.12874 +C 3.92404 -0.78818 -1.19180 +C 5.18962 -0.05026 -0.83877 +C 3.94674 0.71085 -1.21860 +C 3.00804 1.24939 -0.17345 +H 2.15646 -1.84237 -0.56867 +H 3.49066 -1.83955 0.63892 +H 3.87755 -1.34358 -2.11819 +H 5.51850 -0.03717 0.19450 +H 6.00503 -0.07511 -1.55409 +H 3.91531 1.23463 -2.16362 +H 3.54498 1.83934 0.57481 +H 2.20944 1.83862 -0.63403 + +13 +-1406.1 +O 1.48693 0.23522 1.15408 +C 2.34470 0.09210 0.29841 +C 2.98884 -1.22000 -0.11656 +C 3.98547 -0.86088 -1.17235 +C 5.13925 0.06240 -0.88030 +C 3.84410 0.60496 -1.40933 +O 2.88942 1.10875 -0.44994 +H 2.21814 -1.88036 -0.52209 +H 3.48078 -1.67901 0.74523 +H 4.03533 -1.53935 -2.01026 +H 5.40295 0.26944 0.15030 +H 5.98940 0.04189 -1.55430 +H 3.80831 0.97526 -2.42653 + +15 +-1518.51 +O 1.07997 0.02584 0.37473 +C 2.48671 0.02497 0.12140 +C 2.86396 -1.29410 -0.57415 +C 2.67993 -0.99680 -2.03234 +O 3.76168 -0.31230 -2.67049 +C 2.66192 0.48257 -2.21947 +C 2.83724 1.13709 -0.88202 +H 0.86198 0.87035 0.80773 +H 2.99741 0.14542 1.08137 +H 2.22341 -2.12287 -0.25774 +H 3.91041 -1.55167 -0.37829 +H 2.01782 -1.63580 -2.59228 +H 1.98667 0.94487 -2.91953 +H 3.87732 1.45733 -0.75967 +H 2.17912 2.00573 -0.78118 + +13 +-1396.19 +O 1.36806 0.02823 1.16368 +C 2.33285 0.01142 0.40945 +C 2.99503 -1.25775 -0.10094 +C 4.04977 -0.76375 -1.04282 +O 5.10770 -0.01159 -0.44000 +C 4.05413 0.72755 -1.06774 +C 3.00390 1.25990 -0.14382 +H 2.25485 -1.86595 -0.62771 +H 3.43413 -1.81100 0.73364 +H 4.24524 -1.35535 -1.92118 +H 4.25409 1.28756 -1.96561 +H 3.44623 1.83784 0.67232 +H 2.26711 1.85479 -0.69044 + +17 +-1754.97 +C 2.12386 -0.66041 1.45220 +C 2.60521 -0.16806 0.09368 +C 3.00938 1.29180 0.10835 +C 1.87203 2.27462 0.21717 +C 4.30674 1.63646 0.00000 +C 4.77607 2.96181 0.00000 +C 5.17335 4.08371 0.00000 +H 1.89578 -1.73000 1.40422 +H 1.21465 -0.14078 1.76839 +H 2.88946 -0.51171 2.22014 +H 1.81698 -0.31980 -0.65452 +H 3.44679 -0.79728 -0.22453 +H 1.12792 2.07770 -0.56258 +H 2.18691 3.31593 0.10275 +H 1.38196 2.18694 1.19238 +H 5.06327 0.86031 -0.08503 +H 5.52686 5.08827 0.00024 + +13 +-1423.51 +O 1.10195 -0.00103 0.53829 +C 2.26948 -0.01024 0.21059 +C 3.31009 1.08843 -0.05681 +C 4.21007 -0.01822 -0.67859 +C 3.27932 -1.12498 -0.10406 +C 4.29758 0.01148 -2.12804 +C 4.36160 0.03606 -3.32590 +H 3.70410 1.53366 0.86186 +H 2.96529 1.87746 -0.72995 +H 5.20751 -0.04185 -0.22055 +H 2.91315 -1.87468 -0.81006 +H 3.66029 -1.61975 0.79453 +H 4.41281 0.05800 -4.39111 + +13 +-1421.43 +O 1.07928 -0.03032 0.29838 +C 2.27825 -0.04021 0.11524 +C 3.32440 1.07779 -0.07193 +C 4.27825 -0.01903 -0.60445 +C 3.37713 -1.13543 0.00169 +C 3.05610 -2.22734 -0.88931 +C 2.79770 -3.14432 -1.62089 +H 3.63280 1.53371 0.87348 +H 3.04988 1.84974 -0.79330 +H 4.35105 -0.02674 -1.69937 +H 5.29351 0.02309 -0.19721 +H 3.71178 -1.46659 0.99276 +H 2.56130 -3.96037 -2.26454 + +17 +-1701.34 +O 0.88471 0.04007 0.09606 +C 2.32786 0.03179 0.00198 +C 3.03420 1.04160 0.96655 +C 4.05228 -0.05628 1.31883 +C 3.02871 -1.09543 0.83020 +C 2.80769 0.12170 -1.41325 +C 2.35320 -0.72813 -2.34365 +H 0.68705 -0.02766 1.04423 +H 2.41272 1.35121 1.81609 +H 3.46256 1.94250 0.51629 +H 4.96576 -0.02007 0.71484 +H 4.32897 -0.12430 2.37392 +H 3.45578 -1.93273 0.26936 +H 2.40487 -1.50796 1.63289 +H 3.52342 0.89237 -1.68114 +H 1.62207 -1.49408 -2.10252 +H 2.69062 -0.65975 -3.37241 + +15 +-1546.45 +O 0.87099 -0.03559 0.16505 +C 2.30533 -0.01211 0.02064 +C 3.04422 1.05805 0.87468 +C 4.10619 -0.00256 1.21659 +C 3.07618 -1.08403 0.84365 +C 2.61583 0.01302 -1.39673 +C 2.86939 0.03374 -2.57058 +H 0.70958 -0.05156 1.12217 +H 2.47247 1.40415 1.74419 +H 3.42424 1.93617 0.34339 +H 4.97962 0.02006 0.55496 +H 4.44849 -0.01249 2.25452 +H 3.48200 -1.93467 0.28732 +H 2.51538 -1.47208 1.70251 +H 3.08337 0.05195 -3.61411 + +17 +-1702.17 +O 0.75006 -0.03496 0.44622 +C 2.14552 0.06971 0.11198 +C 2.96264 1.07155 0.95457 +C 4.06178 0.00371 1.12843 +C 3.05379 -1.05869 0.64149 +C 5.32291 0.12892 0.34268 +C 5.37830 0.59403 -0.90965 +H 0.42308 -0.78642 -0.07729 +H 2.26217 0.23353 -0.96614 +H 2.47751 1.35090 1.89777 +H 3.24306 1.99443 0.43764 +H 4.32071 -0.13662 2.18699 +H 3.40953 -1.75841 -0.12094 +H 2.60706 -1.64106 1.45673 +H 6.23972 -0.18719 0.83586 +H 4.50527 0.92794 -1.45917 +H 6.33242 0.65821 -1.42637 + +15 +-1548.73 +O 0.91048 0.00370 0.09401 +C 2.34603 0.00929 0.01778 +C 3.06347 1.05359 0.90144 +C 4.12777 -0.02013 1.23388 +C 3.07325 -1.08143 0.83558 +C 5.32150 0.00818 0.40741 +C 6.30581 0.03153 -0.27993 +H 0.63394 -0.75880 -0.44292 +H 2.67404 0.04770 -1.02895 +H 2.47864 1.37609 1.77159 +H 3.41782 1.94593 0.37624 +H 4.38028 -0.05163 2.30079 +H 3.43516 -1.93642 0.25625 +H 2.49149 -1.46214 1.68400 +H 7.17883 0.05362 -0.89076 + +17 +-1700.93 +O 0.83990 -0.19927 0.38276 +C 2.22203 0.09910 0.11297 +C 2.88267 1.13909 1.04650 +C 4.16909 0.29342 0.97001 +C 3.26839 -0.92767 0.65382 +C 3.79241 -1.89037 -0.34620 +C 4.88215 -2.61797 -0.07296 +H 0.64718 -0.98853 -0.15170 +H 2.35433 0.35313 -0.94712 +H 2.43912 1.18834 2.04776 +H 2.96614 2.15219 0.64441 +H 4.84123 0.59737 0.15865 +H 4.74282 0.23110 1.89893 +H 2.91310 -1.44267 1.55805 +H 3.27636 -2.01105 -1.29516 +H 5.41533 -2.52415 0.86769 +H 5.26948 -3.33105 -0.79663 + +15 +-1549.64 +O 0.93791 -0.00135 0.00826 +C 2.37859 0.00672 0.01280 +C 3.04269 1.05713 0.93435 +C 4.12525 0.00441 1.24295 +C 3.07721 -1.07952 0.88886 +C 3.58004 -2.23629 0.17710 +C 4.00078 -3.19787 -0.40450 +H 0.69814 -0.78566 -0.51575 +H 2.75937 0.06085 -1.01630 +H 2.43522 1.34021 1.80164 +H 3.40031 1.96366 0.43918 +H 4.98659 0.05511 0.56515 +H 4.48916 -0.00526 2.27413 +H 2.46736 -1.36422 1.75797 +H 4.38002 -4.05380 -0.91498 + +15 +-1513.15 +O 0.89617 0.23551 0.21126 +C 2.32978 0.07661 0.02156 +C 3.19206 1.02883 0.91059 +C 4.09776 -0.16614 1.24782 +C 2.94714 -1.10076 0.84208 +C 2.69593 0.08426 -1.52287 +O 3.81147 -0.03162 -2.03037 +H 0.75729 0.21946 1.17445 +H 2.65817 1.43968 1.77531 +H 3.69116 1.85073 0.38897 +H 4.97856 -0.24660 0.60081 +H 4.41865 -0.23656 2.29029 +H 3.25070 -1.97964 0.26578 +H 2.32775 -1.43387 1.68290 +H 1.81992 0.21055 -2.18179 + +15 +-1515.87 +O 0.89696 0.03371 0.12261 +C 2.33065 0.03453 0.02379 +C 3.06296 1.03803 0.93918 +C 4.11723 -0.05649 1.22864 +C 3.05843 -1.09451 0.78429 +C 5.43715 -0.00066 0.42275 +O 5.54238 -0.01561 -0.80424 +H 0.60609 -0.68012 -0.47101 +H 2.64485 0.11583 -1.02430 +H 2.48889 1.34365 1.82219 +H 3.43578 1.93615 0.43812 +H 4.34398 -0.13454 2.30103 +H 3.42676 -1.91270 0.15856 +H 2.48259 -1.52173 1.61412 +H 6.34754 0.04966 1.04304 + +21 +-2046.05 +C 3.00876 -0.81657 -1.23538 +C 2.50761 0.04165 -0.07764 +C 3.02486 1.50662 -0.06153 +C 2.50579 2.26587 -1.29958 +C 2.44673 2.20375 1.18889 +C 4.54294 1.51657 0.07534 +C 5.43754 2.08133 -0.74811 +H 2.59535 -1.82784 -1.15257 +H 4.09959 -0.90604 -1.23033 +H 2.69677 -0.41378 -2.20355 +H 2.78716 -0.45849 0.85902 +H 1.41036 0.04308 -0.10459 +H 2.91344 1.86354 -2.23322 +H 2.77084 3.32932 -1.25614 +H 1.41298 2.20668 -1.36578 +H 2.75155 1.69491 2.11154 +H 1.35052 2.21298 1.16568 +H 2.78544 3.24472 1.25872 +H 4.93494 0.99726 0.95107 +H 5.15265 2.61918 -1.64474 +H 6.49989 2.01416 -0.53393 + +15 +-1517.85 +O 0.94874 -0.00801 0.00807 +C 2.38826 0.00872 0.01662 +C 3.04047 1.05692 0.94621 +C 4.10884 0.00279 1.28483 +C 3.07687 -1.08084 0.88873 +C 3.59792 -2.33704 0.16512 +O 4.14961 -2.37029 -0.93524 +H 0.70768 -0.60489 -0.72219 +H 2.77772 0.06707 -1.00837 +H 2.41641 1.34888 1.79864 +H 3.41429 1.95876 0.45434 +H 4.99134 0.04491 0.63572 +H 4.43682 -0.01400 2.32758 +H 2.44903 -1.37118 1.74466 +H 3.42933 -3.28035 0.71149 + +17 +-1718.92 +O 1.10303 0.15428 0.19062 +C 2.49615 -0.02587 -0.01508 +C 2.77929 -1.47311 -0.43493 +C 2.60941 -1.47541 -1.96053 +C 3.06096 -0.10445 -2.37901 +C 2.11317 1.06114 -2.40356 +C 2.96191 0.80008 -1.18347 +H 0.95354 1.11258 0.25258 +H 3.02221 0.22867 0.91006 +H 2.12239 -2.20316 0.04715 +H 3.82088 -1.72289 -0.19667 +H 3.21174 -2.26271 -2.42343 +H 1.56093 -1.63688 -2.23449 +H 3.96274 -0.08643 -2.97392 +H 2.37147 1.90904 -3.02823 +H 1.04868 0.85941 -2.35907 +H 3.79867 1.44716 -0.96037 + +15 +-1594.95 +O 1.37251 0.35108 0.69430 +C 2.41978 0.01088 0.17222 +C 2.86620 -1.39807 -0.13017 +C 4.08521 -1.24230 -1.05308 +C 4.55421 0.17741 -0.91549 +C 3.82777 1.29969 -1.60754 +C 3.49831 0.96056 -0.18091 +H 2.06855 -1.96866 -0.61193 +H 3.15260 -1.87829 0.81075 +H 4.87106 -1.95269 -0.77611 +H 3.80562 -1.44809 -2.09275 +H 5.59031 0.29348 -0.63260 +H 4.37320 2.21868 -1.79303 +H 3.09978 1.06289 -2.37547 +H 3.80745 1.64751 0.59622 + +13 +-1456.03 +O 1.03953 -0.09834 0.10983 +C 2.23170 0.12230 0.00751 +C 2.90679 1.41543 0.25016 +C 4.21532 1.21072 0.02723 +C 4.58805 -0.14723 -0.39029 +C 4.35711 -1.32043 0.51821 +C 3.24922 -0.88271 -0.40396 +H 2.39676 2.31026 0.55834 +H 4.96076 1.98983 0.13870 +H 5.23585 -0.25032 -1.25151 +H 4.86743 -2.24914 0.28551 +H 4.24107 -1.14803 1.58285 +H 3.00809 -1.49638 -1.26235 + +15 +-1576.63 +O 1.06297 -0.20366 0.14098 +C 2.41124 0.16187 -0.08090 +C 2.70398 1.43285 0.66604 +C 3.68106 1.22132 1.56294 +C 4.18315 -0.16111 1.57018 +C 3.27884 -1.29330 1.96763 +C 3.34582 -0.87135 0.51910 +H 0.99569 -1.14923 -0.06707 +H 2.58950 0.28652 -1.15361 +H 2.18019 2.36230 0.50477 +H 4.06266 1.97874 2.23649 +H 5.25541 -0.30588 1.56071 +H 3.74168 -2.23353 2.24409 +H 2.38076 -1.06660 2.53258 +H 3.83876 -1.50357 -0.20434 + +15 +-1517.76 +O 1.20133 0.19065 0.40681 +C 2.56658 0.00769 0.04970 +C 2.80757 -1.43923 -0.40680 +C 2.51971 -1.43971 -1.91849 +C 2.87909 -0.05402 -2.35691 +O 1.87294 0.94263 -2.14744 +C 2.90382 0.83212 -1.15630 +H 0.73807 0.47275 -0.40536 +H 3.18737 0.25826 0.91500 +H 2.19055 -2.17187 0.12220 +H 3.86404 -1.69364 -0.25352 +H 3.11981 -2.19797 -2.43064 +H 1.46191 -1.64353 -2.11376 +H 3.60035 0.05151 -3.14877 +H 3.64221 1.60611 -1.04131 + +13 +-1389.39 +O 1.41158 0.30356 0.82853 +C 2.40735 -0.00901 0.19691 +C 2.88637 -1.41399 -0.09132 +C 4.06926 -1.25717 -1.06144 +C 4.43682 0.19256 -1.05227 +O 3.52262 1.05134 -1.73534 +C 3.39110 0.96509 -0.30963 +H 2.08516 -2.01497 -0.52788 +H 3.21797 -1.86447 0.84992 +H 4.90833 -1.88576 -0.74705 +H 3.78016 -1.56927 -2.07115 +H 5.48300 0.44533 -0.99304 +H 3.67127 1.80720 0.30406 + +11 +-1240.22 +O 1.02776 -0.06720 0.01447 +C 2.22985 0.12980 0.03352 +C 2.88779 1.45834 0.03074 +C 4.21102 1.22980 0.03245 +C 4.59794 -0.18700 0.06117 +O 4.15066 -1.07185 1.09594 +C 3.26664 -0.92914 -0.02272 +H 2.35386 2.39101 0.03020 +H 4.95246 2.01883 0.03899 +H 5.40638 -0.50303 -0.58563 +H 3.15270 -1.74165 -0.72480 + +13 +-1370.35 +O 1.02624 0.00187 -0.00507 +C 2.43927 0.08875 -0.05710 +C 2.85026 1.42365 0.50715 +C 3.68716 1.24112 1.54384 +C 3.95274 -0.17708 1.82913 +O 4.48474 -1.07508 0.84121 +C 3.06258 -0.93606 0.86342 +H 0.78300 -0.81812 -0.46513 +H 2.78043 -0.02600 -1.09074 +H 2.51166 2.37344 0.12320 +H 4.12957 2.04213 2.12224 +H 3.96337 -0.48097 2.86833 +H 2.43746 -1.73940 1.21495 + +15 +-1581.94 +O 0.98644 -0.08336 -0.24476 +C 2.37308 -0.00529 0.00834 +C 3.02504 -1.22759 -0.54925 +C 4.00572 -0.92359 -1.41084 +C 4.14730 0.55914 -1.57454 +C 3.01458 1.13255 -0.75255 +C 2.62855 2.41577 -0.77981 +H 0.61767 0.78840 -0.03242 +H 2.55780 0.07205 1.08467 +H 2.72573 -2.22993 -0.27809 +H 4.61675 -1.64527 -1.93573 +H 5.11641 0.88601 -1.18243 +H 4.05799 0.84034 -2.62719 +H 3.14931 3.14126 -1.40058 +H 1.78932 2.77694 -0.19587 + +19 +-1890.32 +C 0.99916 -0.20130 0.01897 +C 2.51511 -0.03080 0.01458 +C 3.02739 1.43282 0.00000 +C 2.53850 2.17456 -1.25840 +C 2.53821 2.19844 1.24390 +C 4.47139 1.43282 0.00000 +C 5.66155 1.43282 0.00000 +H 0.74593 -1.26662 0.02962 +H 0.53914 0.23494 -0.87122 +H 0.54367 0.25068 0.90530 +H 2.91388 -0.56659 -0.85858 +H 2.91794 -0.55092 0.89380 +H 2.83456 1.64548 -2.17223 +H 2.96539 3.18370 -1.31596 +H 1.44924 2.28536 -1.27054 +H 2.82934 1.68416 2.16756 +H 1.44954 2.31436 1.25076 +H 2.96952 3.20680 1.28522 +H 6.72720 1.43282 -0.00000 + +15 +-1588.63 +O 1.15142 0.01204 0.32763 +C 2.55270 -0.03299 0.06550 +C 2.88114 -1.25667 -0.80640 +C 3.23477 -0.66528 -2.13879 +C 3.29201 0.67040 -2.09690 +C 2.97338 1.15206 -0.77566 +C 3.05899 2.42660 -0.37936 +H 0.83021 0.88800 0.05544 +H 3.08199 -0.07181 1.02288 +H 2.03703 -1.94775 -0.89306 +H 3.74856 -1.79712 -0.41145 +H 3.44621 -1.26133 -3.01556 +H 3.55657 1.30754 -2.92896 +H 2.81482 2.71272 0.63927 +H 3.38329 3.21219 -1.05478 + +17 +-1724.73 +O 0.99399 0.04200 0.07754 +C 2.40398 0.01938 0.00949 +C 2.99176 1.13462 0.86411 +C 4.39320 0.63512 1.17796 +C 4.20130 -0.85360 1.45139 +C 2.99468 -1.22283 0.62546 +C 2.52654 -2.47484 0.52837 +H 0.67550 -0.71294 -0.44200 +H 2.72851 0.12267 -1.03249 +H 2.41028 1.27832 1.78392 +H 3.00141 2.09321 0.33521 +H 5.04930 0.78075 0.31119 +H 4.83940 1.15758 2.02987 +H 5.09178 -1.42204 1.16730 +H 3.99202 -1.01763 2.51436 +H 1.64191 -2.71723 -0.05134 +H 3.01891 -3.29659 1.04001 + +17 +-1669.48 +O 1.02467 0.04891 -0.07094 +C 2.44028 0.02739 -0.00762 +C 2.96915 1.13141 0.89072 +C 4.38083 0.65744 1.19770 +C 4.25006 -0.85405 1.38409 +C 2.96610 -1.25554 0.65138 +O 3.20499 -2.26232 -0.32557 +H 0.75417 -0.78740 -0.49324 +H 2.82589 0.13537 -1.02831 +H 2.37068 1.21545 1.80607 +H 2.95283 2.10819 0.39729 +H 5.03866 0.86746 0.34575 +H 4.80393 1.14898 2.07846 +H 5.13950 -1.38298 1.02717 +H 4.13947 -1.07727 2.45190 +H 2.23434 -1.66412 1.35730 +H 3.93965 -1.96876 -0.89023 + +11 +-1271.54 +O 1.17546 0.02328 0.52266 +C 2.33251 -0.02373 0.15276 +C 3.15438 -1.25686 -0.08396 +C 4.45785 -0.64033 -0.51724 +C 4.50476 0.69795 -0.56139 +C 3.18770 1.19220 -0.14799 +O 2.85121 2.35218 -0.06394 +H 2.71826 -1.86209 -0.88117 +H 3.27277 -1.82318 0.84199 +H 5.30748 -1.26155 -0.77717 +H 5.32252 1.34000 -0.83867 + +13 +-1409.62 +O 1.16967 -0.04809 0.51492 +C 2.31992 0.01643 0.13158 +C 3.17140 1.24653 0.04585 +C 4.30460 0.79063 -0.87439 +C 4.53867 -0.69584 -0.60182 +C 3.16079 -1.17686 -0.26023 +O 2.77952 -2.32872 -0.22580 +H 3.54324 1.49384 1.04430 +H 2.61733 2.08521 -0.38083 +H 3.99841 0.92377 -1.91969 +H 5.21416 1.38032 -0.72243 +H 4.93264 -1.21001 -1.48102 +H 5.19336 -0.84465 0.26159 + +13 +-1400.35 +O 0.97283 -0.02474 -0.18370 +C 2.35571 -0.02789 0.06913 +C 2.98640 -1.20931 -0.58360 +C 3.97399 -0.89330 -1.43046 +C 4.20555 0.57804 -1.55044 +C 3.11348 1.09114 -0.64096 +O 2.84037 2.28177 -0.50125 +H 0.67143 0.88447 -0.00034 +H 2.55956 -0.00673 1.14308 +H 2.66179 -2.22025 -0.37655 +H 4.54328 -1.62170 -1.99361 +H 5.18837 0.86431 -1.17066 +H 4.04408 0.92530 -2.57332 + +15 +-1528.39 +O 0.99859 -0.02430 0.03634 +C 2.43067 -0.01668 0.00442 +C 2.91687 -1.23980 -0.79021 +C 3.26232 -0.67291 -2.13323 +C 3.29328 0.66373 -2.11585 +C 2.96419 1.21298 -0.76631 +O 4.14912 1.72480 -0.17390 +H 0.71966 0.78018 0.50762 +H 2.78684 -0.05558 1.03947 +H 2.14684 -2.01247 -0.87420 +H 3.81854 -1.67051 -0.34169 +H 3.47540 -1.28391 -2.99972 +H 3.53139 1.28822 -2.96546 +H 2.22000 2.01246 -0.82879 +H 4.87578 1.12152 -0.40745 + +13 +-1406.44 +O 1.08291 -0.05373 0.35813 +C 2.45654 -0.01598 0.01424 +C 2.85551 -1.22381 -0.83513 +C 3.38071 -0.64262 -2.11429 +C 3.35760 0.69053 -2.17699 +C 2.77559 1.14566 -0.90769 +O 2.53996 2.32034 -0.66222 +H 0.85566 0.84634 0.66177 +H 3.06276 0.05089 0.92337 +H 2.01150 -1.89352 -1.02805 +H 3.64682 -1.79790 -0.34092 +H 3.74011 -1.26939 -2.92064 +H 3.65874 1.34524 -2.97524 + +15 +-1545.39 +O 0.99484 0.04807 0.02082 +C 2.40133 0.03573 -0.02236 +C 2.98900 1.13017 0.86006 +C 4.39118 0.63160 1.18597 +C 4.21880 -0.85966 1.45800 +C 3.03953 -1.20522 0.58490 +O 2.61793 -2.34150 0.40853 +H 0.70576 -0.82896 -0.29746 +H 2.74559 0.13390 -1.05729 +H 2.39818 1.25238 1.77676 +H 3.00197 2.09941 0.35160 +H 5.05070 0.78137 0.32228 +H 4.83053 1.15618 2.03949 +H 5.10461 -1.43089 1.17299 +H 3.95319 -1.04398 2.50271 + +13 +-1490.85 +O 0.99136 -0.03554 0.13601 +C 2.34848 0.03016 0.01497 +C 3.01258 1.25191 -0.05008 +C 4.40279 1.27037 -0.17400 +C 5.11649 0.07208 -0.23203 +C 4.44181 -1.14707 -0.16617 +C 3.05191 -1.16777 -0.04215 +H 0.64141 0.86967 0.16202 +H 2.47013 2.19079 -0.00611 +H 4.93096 2.21886 -0.22553 +H 6.19896 0.08848 -0.32863 +H 4.99562 -2.08053 -0.21117 +H 2.52070 -2.11363 0.00972 + +21 +-2050.15 +C 3.09879 -0.96799 -0.92016 +C 2.53045 -0.07076 0.17240 +C 3.04593 1.37861 0.10362 +C 2.35682 2.23238 1.17115 +C 4.54328 1.45306 0.29128 +C 5.38546 1.95931 -0.62379 +C 6.86776 2.02869 -0.44508 +H 2.63274 -1.95748 -0.87280 +H 4.17843 -1.10512 -0.80627 +H 2.90514 -0.54948 -1.91281 +H 2.75925 -0.51140 1.15095 +H 1.43720 -0.06640 0.07787 +H 2.77514 1.79192 -0.87701 +H 2.56587 1.86040 2.18077 +H 1.27069 2.22737 1.02971 +H 2.69370 3.27387 1.11965 +H 4.93844 1.06461 1.22856 +H 4.99708 2.34709 -1.56176 +H 7.18899 1.62112 0.51857 +H 7.20160 3.06902 -0.50462 +H 7.36447 1.46153 -1.23835 + +19 +-1873.28 +O 1.01769 0.01658 0.08606 +C 2.44376 0.02000 0.03153 +C 2.91628 -1.33199 -0.50214 +C 2.54734 -1.53236 -1.97307 +C 3.04340 -0.37921 -2.83974 +C 2.55404 0.96918 -2.31816 +C 2.92556 1.17346 -0.84933 +H 0.73634 0.87889 0.43697 +H 2.80836 0.15516 1.05571 +H 2.46840 -2.14300 0.08447 +H 4.00461 -1.40674 -0.39104 +H 2.97598 -2.47451 -2.33327 +H 1.45834 -1.62161 -2.07141 +H 4.13981 -0.38465 -2.86080 +H 2.70344 -0.52056 -3.87161 +H 2.98625 1.77595 -2.92170 +H 1.46490 1.03358 -2.43641 +H 4.01450 1.26566 -0.76303 +H 2.48740 2.11749 -0.50542 + +17 +-1746.04 +O 1.08751 0.04802 0.34743 +C 2.28836 0.01776 0.08147 +C 3.04831 -1.28754 0.00770 +C 3.99766 -1.29604 -1.18225 +C 4.89197 -0.05878 -1.20182 +C 4.05453 1.21775 -1.21705 +C 3.10589 1.28541 -0.02836 +H 2.33506 -2.11376 -0.08056 +H 3.59914 -1.41020 0.94629 +H 4.61675 -2.19967 -1.15269 +H 3.41706 -1.33439 -2.11252 +H 5.54912 -0.06143 -0.32372 +H 5.53664 -0.08560 -2.08746 +H 4.71378 2.09293 -1.21178 +H 3.47625 1.25664 -2.14875 +H 3.66087 1.41083 0.90727 +H 2.42941 2.13918 -0.14196 + +15 +-1600.93 +O 0.85077 -0.00505 0.21556 +C 2.08055 -0.01321 0.09043 +C 2.81888 1.29030 -0.11342 +C 4.33815 1.26058 -0.00799 +C 4.98314 -0.07970 -0.02248 +C 4.30457 -1.23421 0.00332 +C 2.82146 -1.33686 0.05013 +H 2.43245 2.00062 0.63194 +H 2.53232 1.66996 -1.09863 +H 4.64684 1.77648 0.90829 +H 4.75347 1.85286 -0.83531 +H 6.07152 -0.10541 -0.04476 +H 4.85936 -2.17137 -0.00160 +H 2.47672 -1.88772 -0.83082 +H 2.53666 -1.89746 0.94673 + +15 +-1607.72 +O 0.89213 -0.07271 -0.16963 +C 2.11461 -0.01041 -0.06281 +C 2.83205 1.28101 0.26312 +C 4.24532 1.28795 -0.30387 +C 5.03698 0.05400 0.12424 +C 4.25148 -1.21198 -0.04527 +C 2.91763 -1.25433 -0.16254 +H 2.26589 2.11317 -0.16893 +H 2.84723 1.39928 1.35193 +H 4.77223 2.19562 0.01182 +H 4.19281 1.31655 -1.40038 +H 5.34267 0.14309 1.17310 +H 5.95231 -0.00522 -0.47578 +H 4.81407 -2.14223 -0.07704 +H 2.36865 -2.17885 -0.29601 + +15 +-1589.42 +O 1.16194 -0.10205 -0.57567 +C 2.53683 -0.04220 -0.23065 +C 2.76017 1.22094 0.54934 +C 3.25092 1.24345 1.79967 +C 3.61742 -0.00295 2.56071 +C 3.36121 -1.27149 1.79247 +C 2.87544 -1.28639 0.53828 +H 0.68541 -0.28300 0.25368 +H 3.12158 -0.00968 -1.15472 +H 2.51474 2.15330 0.04703 +H 3.39901 2.19344 2.30424 +H 4.67911 0.04214 2.82685 +H 3.04186 -0.03017 3.49216 +H 3.58960 -2.20797 2.29257 +H 2.71693 -2.23311 0.03024 + +15 +-1587.01 +O 0.92348 -0.09821 0.11502 +C 2.34779 -0.00266 0.11981 +C 2.79936 1.32677 -0.53508 +C 3.78825 1.19511 -1.66235 +C 4.20418 0.00875 -2.12596 +C 3.71550 -1.22810 -1.57343 +C 2.86013 -1.24595 -0.54185 +H 0.58099 0.69684 0.55508 +H 2.66544 -0.01396 1.16929 +H 3.25999 1.95221 0.24013 +H 1.92998 1.88558 -0.90285 +H 4.16546 2.11013 -2.10926 +H 4.91477 -0.04975 -2.94567 +H 4.05610 -2.15509 -2.02552 +H 2.50466 -2.19524 -0.15301 + +15 +-1587.87 +O 1.06433 0.13310 -0.22913 +C 2.46833 0.00352 -0.07082 +C 2.86191 -1.29717 0.65188 +C 3.23041 -0.85303 2.04363 +C 3.40210 -1.63605 3.11039 +C 3.33224 0.58307 2.03669 +C 2.91985 1.07428 0.86526 +H 0.73024 -0.70615 -0.58252 +H 2.94700 0.08124 -1.05121 +H 3.74905 -1.73200 0.17268 +H 2.05678 -2.03789 0.65671 +H 3.28784 -2.71360 3.03825 +H 3.64633 -1.22633 4.08604 +H 3.65818 1.17463 2.87987 +H 2.86445 2.12628 0.62586 + +17 +-1731.4 +O 1.19096 -0.01485 0.80146 +C 2.46425 0.02936 0.15606 +C 2.51218 1.21299 -0.80854 +C 3.84258 1.27054 -1.55818 +C 4.29410 -0.07071 -2.05682 +C 3.76971 -1.22673 -1.62658 +C 2.69962 -1.30117 -0.57578 +H 1.04683 0.85028 1.22097 +H 3.22678 0.15632 0.93655 +H 2.34649 2.15072 -0.26692 +H 1.68279 1.13430 -1.52214 +H 4.62288 1.67670 -0.90253 +H 3.74465 1.95944 -2.40509 +H 5.08001 -0.08444 -2.80860 +H 4.12069 -2.16724 -2.04339 +H 1.76907 -1.64681 -1.04172 +H 2.96676 -2.06645 0.16346 + +17 +-1725.96 +O 1.01966 0.04474 -0.02460 +C 2.43636 -0.00569 0.00311 +C 2.98448 1.12482 0.86552 +C 4.38923 0.66206 1.21890 +C 4.21441 -0.82353 1.37183 +C 5.02030 -1.61998 2.08455 +C 2.95871 -1.27773 0.67523 +H 0.70927 -0.73550 -0.51496 +H 2.81431 0.07775 -1.02358 +H 2.37378 1.25780 1.76824 +H 2.98314 2.08258 0.33485 +H 5.07750 0.87115 0.39275 +H 4.75756 1.14707 2.12694 +H 4.82029 -2.68227 2.18306 +H 5.89587 -1.22697 2.59167 +H 3.16458 -2.04927 -0.07307 +H 2.23302 -1.67275 1.39460 + +17 +-1729.77 +O 0.94990 0.10283 -0.26378 +C 2.31630 -0.01185 0.11639 +C 3.08185 1.26262 -0.26177 +C 3.43962 1.28450 -1.74848 +C 4.27098 0.05971 -2.14029 +C 3.74418 -1.21585 -1.55104 +C 2.84674 -1.24162 -0.55339 +H 0.58745 0.87530 0.20001 +H 2.34893 -0.14601 1.20339 +H 2.48687 2.15139 -0.02283 +H 4.00780 1.31808 0.32366 +H 3.99648 2.19791 -1.98713 +H 2.51859 1.30976 -2.34557 +H 5.30770 0.19217 -1.80975 +H 4.28904 -0.02389 -3.23273 +H 4.09814 -2.14964 -1.98011 +H 2.46800 -2.19511 -0.19598 + +21 +-2049.24 +C 3.22446 -1.11858 -0.70986 +C 2.65221 -0.14485 0.31233 +C 3.30745 1.25078 0.26239 +C 2.58756 2.20514 1.22215 +C 4.80783 1.23400 0.53162 +C 5.29035 0.70662 1.85599 +C 5.68139 1.67998 -0.38873 +H 2.67411 -2.06408 -0.67519 +H 4.27698 -1.33977 -0.51083 +H 3.14033 -0.71570 -1.72388 +H 2.74180 -0.57965 1.31526 +H 1.57687 -0.03999 0.11816 +H 3.13853 1.64575 -0.74940 +H 2.60803 1.83811 2.25373 +H 1.53676 2.31821 0.93340 +H 3.04465 3.20046 1.20483 +H 4.99553 -0.33831 1.99012 +H 4.88113 1.29562 2.68238 +H 6.38239 0.74782 1.93848 +H 5.35107 2.06388 -1.34928 +H 6.75204 1.67327 -0.20832 + +11 +-1282.55 +O 1.00184 0.02619 0.22927 +C 2.21981 0.01889 0.08716 +O 2.96208 1.16964 0.02365 +C 4.35368 1.09237 -0.14110 +C 5.01769 -0.06093 -0.24217 +C 4.27655 -1.28792 -0.17934 +C 2.94830 -1.26205 -0.02321 +H 4.79278 2.07935 -0.17308 +H 6.09430 -0.09040 -0.36935 +H 4.81443 -2.22697 -0.26063 +H 2.34989 -2.16213 0.02932 + +15 +-1553.66 +O 1.21599 0.12676 0.65534 +C 2.30807 0.06666 0.09443 +C 3.04368 -1.24101 -0.04213 +C 4.01004 -1.29092 -1.20666 +C 4.88861 -0.05832 -1.18084 +C 4.00380 1.16688 -1.27610 +O 2.94805 1.18931 -0.30136 +H 2.30657 -2.04321 -0.15670 +H 3.58051 -1.40757 0.89949 +H 4.62300 -2.19685 -1.14738 +H 3.45535 -1.33372 -2.15199 +H 5.45845 -0.03465 -0.24421 +H 5.60627 -0.07546 -2.00754 +H 4.60522 2.06958 -1.12702 +H 3.54097 1.24373 -2.26645 + +13 +-1411.36 +O 0.89014 0.11667 0.00913 +C 2.11963 0.06140 0.00951 +C 2.82718 -1.27734 0.05152 +C 4.31361 -1.22801 0.02318 +C 4.97356 -0.06981 -0.02088 +C 4.28618 1.24866 -0.04427 +O 2.84961 1.19423 -0.02131 +H 2.48228 -1.85806 -0.81105 +H 2.51265 -1.78682 0.96897 +H 4.85579 -2.16942 0.03970 +H 6.06026 -0.06533 -0.04059 +H 4.60182 1.84261 0.81961 +H 4.57455 1.79705 -0.94684 + +13 +-1412.13 +O 0.90681 -0.15133 0.21361 +C 2.12692 -0.10282 0.08863 +C 2.82834 1.21954 -0.12879 +C 4.33773 1.24892 0.02829 +C 4.97990 -0.08603 -0.04169 +C 4.25875 -1.20302 -0.03069 +O 2.86806 -1.24580 0.06083 +H 2.39276 1.93669 0.57975 +H 2.55996 1.55413 -1.13757 +H 4.60252 1.71484 0.98384 +H 4.75988 1.89125 -0.75262 +H 6.06484 -0.13952 -0.08458 +H 4.66544 -2.20565 -0.06208 + +17 +-1665.59 +O 1.04976 -0.00774 0.18280 +C 2.47604 0.00446 0.05661 +C 2.91177 -1.35558 -0.48099 +C 2.53865 -1.50598 -1.95495 +C 3.02790 -0.31025 -2.76038 +O 2.51527 0.91193 -2.22541 +C 2.94624 1.12915 -0.87598 +H 0.72516 0.89875 0.04812 +H 2.88256 0.16255 1.05995 +H 2.44328 -2.16464 0.09161 +H 3.99829 -1.45827 -0.37433 +H 2.96000 -2.43323 -2.35925 +H 1.44771 -1.57522 -2.04090 +H 4.12381 -0.26565 -2.78026 +H 2.68299 -0.39047 -3.79550 +H 4.03764 1.22348 -0.86073 +H 2.51950 2.08695 -0.56062 + +15 +-1536.19 +O 1.13841 0.06283 0.51029 +C 2.30136 0.00518 0.11072 +C 3.02668 -1.31352 -0.01505 +C 3.99569 -1.27274 -1.18825 +C 4.86003 -0.01953 -1.13878 +O 4.03510 1.14241 -1.20944 +C 3.15107 1.24994 -0.10127 +H 2.29766 -2.11728 -0.15768 +H 3.56381 -1.49177 0.92278 +H 4.62474 -2.16889 -1.18601 +H 3.41844 -1.26990 -2.12046 +H 5.47389 0.01577 -0.23126 +H 5.53513 0.00049 -2.00024 +H 3.72439 1.44683 0.81081 +H 2.48792 2.09997 -0.28698 + +13 +-1416.95 +O 1.17467 -0.04434 0.51973 +C 2.33940 -0.02041 0.14575 +C 3.14733 1.24344 0.00328 +C 4.36629 0.82977 -0.81419 +C 4.44179 -0.66626 -0.65228 +O 5.42154 -1.33474 -0.95460 +C 3.15204 -1.24658 -0.14962 +H 3.44386 1.58069 1.00157 +H 2.57153 2.02404 -0.50014 +H 4.21981 1.05763 -1.87436 +H 5.27680 1.31096 -0.44967 +H 2.67394 -1.83588 -0.93403 +H 3.32615 -1.81194 0.76763 + +15 +-1544.6 +O 1.02812 0.03710 -0.02714 +C 2.44229 -0.02242 0.01013 +C 2.98321 1.11969 0.86218 +C 4.38861 0.68133 1.23808 +C 4.22896 -0.81432 1.30686 +O 5.06923 -1.56720 1.78466 +C 2.93501 -1.28615 0.70211 +H 0.70994 -0.71079 -0.56283 +H 2.83295 0.04594 -1.01224 +H 2.36626 1.25558 1.75997 +H 2.97540 2.07341 0.32497 +H 5.10914 0.92691 0.45269 +H 4.70208 1.09373 2.19895 +H 3.10732 -2.09214 -0.01522 +H 2.25416 -1.62146 1.48997 + +17 +-1668.94 +O 1.01995 0.03016 -0.00966 +C 2.43329 0.00598 0.01203 +C 2.97978 1.12418 0.88387 +C 4.39180 0.65247 1.17942 +C 4.23348 -0.84978 1.40918 +O 5.37493 -1.55971 0.95915 +C 2.97263 -1.27313 0.65085 +H 0.71767 -0.74255 -0.51756 +H 2.80590 0.10752 -1.01377 +H 2.39489 1.22591 1.80597 +H 2.95890 2.09204 0.37480 +H 5.05536 0.85639 0.32977 +H 4.81932 1.15511 2.05331 +H 4.11018 -1.06014 2.47646 +H 5.51319 -1.36037 0.01782 +H 3.16701 -2.03977 -0.10737 +H 2.23713 -1.69317 1.34835 + +11 +-1238.9 +O 1.23781 -0.10143 0.76012 +C 2.31118 -0.00116 0.21304 +C 3.32908 1.10919 -0.07305 +C 4.10869 -0.03090 -0.72999 +O 3.04781 -0.96745 -0.38855 +C 4.26699 0.03912 -2.16422 +C 4.38744 0.09208 -3.35969 +H 3.78234 1.53407 0.82502 +H 2.95018 1.89827 -0.72626 +H 5.03281 -0.29104 -0.19991 +H 4.48435 0.12896 -4.41985 + +19 +-1897.52 +C 0.99044 -0.12022 -0.07710 +C 2.50146 -0.01247 0.07442 +C 3.02739 1.43282 0.00000 +C 2.50619 2.29770 1.14834 +C 4.47139 1.43282 0.00000 +C 5.66155 1.43282 0.00000 +C 7.10555 1.43282 0.00000 +H 0.69254 -1.17286 -0.11953 +H 0.65185 0.36438 -0.99824 +H 0.46792 0.33573 0.76865 +H 2.96651 -0.60902 -0.72187 +H 2.80104 -0.47837 1.02211 +H 2.67851 1.87868 -0.94041 +H 2.76502 1.86802 2.12385 +H 1.41772 2.40896 1.10429 +H 2.93699 3.30592 1.10843 +H 7.49958 2.45368 -0.01152 +H 7.49958 0.91236 -0.87830 +H 7.49951 0.93237 0.88989 + +13 +-1384.18 +O 0.96713 -0.15903 -0.06783 +C 2.36911 -0.01286 0.04768 +C 3.02374 -1.22931 -0.51347 +C 3.81410 -0.85370 -1.51821 +O 3.79884 0.50682 -1.76877 +C 2.91430 1.07395 -0.85200 +C 2.64883 2.38587 -0.83851 +H 0.59508 0.73041 -0.16879 +H 2.64745 0.14514 1.09382 +H 2.86817 -2.23540 -0.15950 +H 4.44186 -1.44206 -2.16356 +H 3.12287 3.04875 -1.55479 +H 1.96450 2.82038 -0.11949 + +15 +-1524.77 +O 0.98516 0.06711 0.01702 +C 2.39766 0.04631 -0.02988 +C 2.97069 1.13423 0.84347 +C 4.32739 0.56700 1.19389 +O 4.15053 -0.84994 1.35181 +C 3.01128 -1.16160 0.61623 +C 2.54969 -2.41693 0.60258 +H 0.67273 -0.71028 -0.47334 +H 2.73833 0.14820 -1.06635 +H 2.36125 1.27224 1.74580 +H 3.03176 2.10374 0.34020 +H 5.05636 0.73704 0.39238 +H 4.72293 0.99034 2.12207 +H 1.65061 -2.69821 0.07040 +H 3.07723 -3.19685 1.14301 + +11 +-1275.07 +O 0.95666 0.02544 0.12799 +C 2.17722 0.03632 0.03402 +C 2.93715 1.29993 -0.01823 +C 4.26796 1.23215 -0.12120 +O 4.98991 0.06156 -0.18276 +C 4.28836 -1.12176 -0.13448 +C 2.95903 -1.21336 -0.03242 +H 2.38685 2.22796 0.02887 +H 4.91968 2.09381 -0.16714 +H 4.95432 -1.97146 -0.19004 +H 2.42400 -2.15173 0.00423 + +17 +-1666.59 +O 1.02494 0.02845 0.13376 +C 2.44972 0.02617 0.02953 +C 2.89980 -1.32010 -0.52801 +C 2.54876 -1.44115 -2.00437 +O 3.10486 -0.34973 -2.74205 +C 2.55420 0.89944 -2.32302 +C 2.90281 1.17560 -0.86630 +H 0.76662 0.84594 0.59460 +H 2.84786 0.15585 1.04226 +H 2.43639 -2.14374 0.02483 +H 3.98702 -1.39880 -0.41481 +H 2.97161 -2.36509 -2.41179 +H 1.46417 -1.47800 -2.16418 +H 2.98107 1.68013 -2.96022 +H 1.46997 0.89749 -2.48776 +H 3.99026 1.27921 -0.77586 +H 2.44170 2.11845 -0.55380 + +15 +-1538.31 +O 1.09423 0.03867 0.34966 +C 2.29543 0.01702 0.08288 +C 3.06504 -1.27540 0.00180 +C 3.99689 -1.20649 -1.19111 +O 4.81687 -0.03651 -1.11985 +C 4.03364 1.15617 -1.21902 +C 3.10457 1.28274 -0.02855 +H 2.37409 -2.11786 -0.09616 +H 3.62901 -1.38076 0.93448 +H 4.65998 -2.07743 -1.19732 +H 3.44315 -1.20462 -2.13755 +H 4.72323 2.00572 -1.24611 +H 3.47953 1.14885 -2.16564 +H 3.67180 1.39323 0.90180 +H 2.44004 2.14323 -0.14746 + +11 +-1280.5 +O 1.13653 0.02408 -0.46252 +C 2.31233 -0.01501 -0.14177 +C 3.14009 -1.25002 0.03677 +C 4.44835 -0.64179 0.43752 +O 5.47022 -1.24753 0.71277 +C 4.35570 0.83245 0.46130 +C 3.11438 1.19663 0.12471 +H 3.24028 -1.78330 -0.90987 +H 2.74043 -1.86722 0.84255 +H 5.18861 1.46522 0.71655 +H 2.71162 2.19194 0.04494 + +13 +-1405.83 +O 0.93187 -0.04794 -0.43025 +C 2.12661 0.00345 -0.15581 +C 2.81171 1.27505 0.26326 +C 4.26063 1.19474 -0.17359 +O 4.92562 0.03725 0.34849 +C 4.23140 -1.12827 0.15707 +C 2.93049 -1.23420 -0.13078 +H 2.32080 2.12990 -0.21149 +H 2.72740 1.36206 1.35159 +H 4.80611 2.07473 0.18224 +H 4.34583 1.17959 -1.26782 +H 4.87880 -1.98564 0.29375 +H 2.42375 -2.17719 -0.27848 + +13 +-1390.24 +O 1.11320 -0.07326 -0.52230 +C 2.50045 -0.02779 -0.22748 +C 2.77534 1.21884 0.55171 +C 3.35444 1.16653 1.76164 +O 3.71457 -0.00757 2.38839 +C 3.44390 -1.19288 1.73847 +C 2.87762 -1.26698 0.52579 +H 0.67028 -0.41279 0.27398 +H 3.04739 0.00771 -1.17627 +H 2.51402 2.17068 0.10637 +H 3.59406 2.02771 2.36678 +H 3.74791 -2.04403 2.33126 +H 2.69351 -2.22758 0.05936 + +13 +-1404.67 +O 1.05371 0.06421 -0.19265 +C 2.45784 -0.02246 -0.02301 +C 2.85950 -1.32320 0.66243 +C 3.38427 -0.83722 1.98181 +O 3.80083 -1.55359 2.87877 +C 3.38368 0.62789 2.07133 +C 2.86001 1.05831 0.92139 +H 0.78139 -0.66401 -0.77652 +H 2.94234 0.09256 -0.99756 +H 3.67433 -1.81823 0.12500 +H 2.02001 -2.00721 0.81253 +H 3.73287 1.18774 2.91967 +H 2.70730 2.10396 0.68923 + +15 +-1527.11 +O 1.02436 0.05986 -0.03328 +C 2.43754 -0.01475 -0.03386 +C 2.93701 -1.29900 0.62857 +C 3.24127 -0.91746 2.08062 +O 4.43516 -1.53686 2.52176 +C 3.41407 0.56206 2.01810 +C 2.95975 1.05590 0.86100 +H 0.69577 -0.67924 -0.57164 +H 2.80823 0.08585 -1.05832 +H 3.84827 -1.65296 0.12872 +H 2.20242 -2.11047 0.58302 +H 2.42320 -1.18942 2.75500 +H 5.17848 -1.08243 2.09045 +H 3.78753 1.15611 2.84012 +H 2.91956 2.10670 0.61104 + +21 +-2045.86 +C 2.79480 -1.33118 0.02898 +C 2.29286 -0.16704 0.87145 +C 2.90169 1.19160 0.47163 +C 2.22526 2.31539 1.26545 +C 4.43920 1.26674 0.59825 +C 4.97734 1.02985 1.98280 +C 5.64878 1.94525 2.69399 +H 2.25744 -2.24654 0.29738 +H 3.86061 -1.51580 0.18926 +H 2.63015 -1.14344 -1.03663 +H 2.48031 -0.37916 1.93046 +H 1.20245 -0.11373 0.75797 +H 2.66263 1.36139 -0.58742 +H 2.36488 2.19156 2.34432 +H 1.14762 2.33098 1.06867 +H 2.62765 3.29258 0.97779 +H 4.77032 2.24811 0.23268 +H 4.90063 0.53486 -0.07532 +H 4.82236 0.04346 2.41425 +H 5.84057 2.94124 2.30715 +H 6.02209 1.71249 3.68636 + +15 +-1528.17 +O 0.92948 0.11658 -0.31038 +C 2.28709 0.00375 0.09774 +C 3.06027 1.26912 -0.26777 +C 3.55329 1.18658 -1.70662 +O 4.37762 0.03562 -1.93921 +C 3.83592 -1.12896 -1.46359 +C 2.85211 -1.20647 -0.56267 +H 0.50474 0.75574 0.28604 +H 2.29680 -0.13463 1.18493 +H 2.43874 2.16273 -0.13837 +H 3.92893 1.35597 0.39545 +H 4.15969 2.06948 -1.93838 +H 2.71796 1.17188 -2.41676 +H 4.31815 -1.99127 -1.90465 +H 2.46404 -2.17454 -0.26430 + +11 +-1212.78 +O 1.06058 0.05777 0.50373 +C 2.24229 -0.03279 0.24358 +C 3.33830 0.95624 -0.13257 +O 4.25204 -0.16052 -0.24864 +C 3.28325 -1.15189 0.18344 +C 3.07078 -2.14271 -0.84308 +C 2.89733 -2.97882 -1.68822 +H 3.62700 1.64379 0.66414 +H 3.18925 1.47219 -1.08192 +H 3.54503 -1.55432 1.16676 +H 2.74544 -3.72645 -2.43293 + +15 +-1494.75 +O 0.82956 0.01797 0.17029 +C 2.27389 0.01717 0.00861 +C 3.03252 0.99158 0.95326 +O 3.34103 -0.09162 1.87131 +C 3.03300 -1.05959 0.83132 +C 2.69393 0.09868 -1.42292 +C 2.19877 -0.75411 -2.32949 +H 0.69475 -0.04360 1.13283 +H 2.41231 1.75547 1.43166 +H 3.94695 1.45556 0.56860 +H 3.94732 -1.47216 0.39112 +H 2.41415 -1.87564 1.21629 +H 3.40287 0.86374 -1.72405 +H 1.47205 -1.51525 -2.05924 +H 2.49440 -0.69200 -3.37204 + +13 +-1339.89 +O 0.82853 -0.03859 0.22259 +C 2.26295 -0.01279 0.02118 +C 3.04920 1.01626 0.86286 +O 3.46989 -0.01847 1.79356 +C 3.08209 -1.03948 0.83387 +C 2.52467 0.01147 -1.40278 +C 2.73853 0.03156 -2.58478 +H 0.72088 -0.05396 1.18997 +H 2.44037 1.77650 1.36131 +H 3.91059 1.49478 0.38479 +H 3.95814 -1.47653 0.34289 +H 2.49814 -1.83256 1.31042 +H 2.91865 0.04924 -3.63492 + +15 +-1497.78 +O 0.92836 0.04843 -0.46328 +C 2.30143 -0.01582 -0.02626 +C 3.20378 -0.86181 -0.88468 +O 2.56344 -1.48568 -2.01436 +C 3.30812 0.64196 -0.93543 +C 4.47047 1.30526 -0.33481 +C 5.73150 1.21988 -0.77814 +H 0.50363 0.86163 -0.13695 +H 2.48932 -0.03446 1.04246 +H 3.99261 -1.41841 -0.39047 +H 1.60547 -1.29455 -1.98001 +H 2.93141 1.13014 -1.82890 +H 4.27795 1.93401 0.53290 +H 5.98217 0.61716 -1.64598 +H 6.53675 1.75181 -0.28239 + +13 +-1344.79 +O 1.05122 -0.06379 -0.22898 +C 2.48081 -0.00057 -0.03798 +C 3.29336 -0.70050 -1.09578 +O 2.52322 -1.32946 -2.13968 +C 3.24860 0.80631 -1.05427 +C 4.41282 1.52301 -0.62061 +C 5.38868 2.12533 -0.26275 +H 0.60382 0.60813 0.31628 +H 2.85585 -0.05175 0.97937 +H 4.20659 -1.19622 -0.78465 +H 1.57233 -1.24581 -1.92832 +H 2.67374 1.29140 -1.83717 +H 6.25650 2.65855 0.04841 + +15 +-1499.71 +O 0.83969 0.09367 0.09435 +C 2.28426 0.06633 0.03052 +C 3.04432 1.02781 0.95483 +O 3.93713 -0.03337 1.38404 +C 3.01461 -1.02662 0.84872 +C 3.59485 -2.13719 0.04797 +C 4.84069 -2.08761 -0.44178 +H 0.55399 -0.64552 -0.46998 +H 2.61627 0.14895 -1.01197 +H 2.47476 1.43412 1.79628 +H 3.58354 1.83186 0.44709 +H 2.40480 -1.43432 1.66660 +H 2.97398 -3.01073 -0.12335 +H 5.49049 -1.23362 -0.27244 +H 5.24621 -2.91548 -1.01458 + +13 +-1341.75 +O 0.84457 0.08672 0.05080 +C 2.28739 -0.00930 0.00853 +C 3.08073 0.96500 0.89176 +O 3.94405 -0.11078 1.35199 +C 2.96196 -1.08370 0.89246 +C 3.60713 -2.17261 0.19320 +C 4.13246 -3.08518 -0.38299 +H 0.53147 -0.66669 -0.48038 +H 2.63445 0.00200 -1.03242 +H 2.52980 1.41614 1.72328 +H 3.63923 1.73488 0.35304 +H 2.34405 -1.42057 1.73381 +H 4.60512 -3.89827 -0.88748 + +15 +-1511.28 +O 1.13450 0.14988 0.22834 +C 2.52143 -0.03382 -0.03988 +C 2.80270 -1.46180 -0.53526 +O 2.90738 -1.39879 -1.97541 +C 3.23539 -0.03996 -2.34285 +C 2.11584 0.94848 -2.43307 +C 2.94144 0.84490 -1.17244 +H 0.97628 1.10821 0.26136 +H 3.07095 0.17303 0.88379 +H 2.01763 -2.17236 -0.26296 +H 3.76870 -1.81777 -0.16247 +H 4.13177 0.13741 -2.92433 +H 2.25984 1.81606 -3.06566 +H 1.10290 0.56204 -2.43509 +H 3.64670 1.61953 -0.91469 + +13 +-1385.89 +O 1.37564 0.27215 0.68736 +C 2.45405 -0.00034 0.18720 +C 3.00514 -1.37370 -0.12882 +O 4.29746 -1.16491 -0.73744 +C 4.63935 0.24278 -0.70257 +C 3.89632 1.16096 -1.62471 +C 3.44997 1.01246 -0.19283 +H 2.35764 -1.89040 -0.83987 +H 3.13611 -1.94985 0.79067 +H 5.62984 0.52859 -0.36988 +H 4.37793 2.08966 -1.90973 +H 3.28898 0.72401 -2.40906 +H 3.62384 1.82503 0.49963 + +19 +-1891.53 +C 2.84520 -0.87212 -1.04418 +C 2.44148 -0.05117 0.17231 +C 3.00010 1.38581 0.16049 +C 2.42711 2.17864 1.34181 +C 4.53837 1.46877 0.12422 +C 5.19175 0.82300 1.27448 +C 5.72901 0.29953 2.21178 +H 2.33439 -1.84038 -1.02893 +H 3.92119 -1.06771 -1.05958 +H 2.57102 -0.36025 -1.97200 +H 2.75058 -0.57881 1.08228 +H 1.34538 -0.00458 0.20073 +H 2.63510 1.87380 -0.75386 +H 2.70448 1.73348 2.30295 +H 1.33320 2.20804 1.29198 +H 2.78688 3.21293 1.32762 +H 4.83935 2.52353 0.09050 +H 4.91324 1.02173 -0.80358 +H 6.20211 -0.16395 3.04664 + +21 +-2047.12 +C 2.85236 -1.01955 -0.36618 +C 2.34284 0.27892 0.24084 +C 3.39227 1.34975 0.20055 +C 3.47646 2.29030 -0.97369 +C 3.06571 2.82552 0.38250 +C 1.63756 3.27046 0.56635 +C 4.06346 3.66069 1.14411 +H 2.07684 -1.79056 -0.32424 +H 3.73039 -1.38789 0.17408 +H 3.13844 -0.87590 -1.41300 +H 2.05624 0.10140 1.28423 +H 1.43720 0.58184 -0.29659 +H 4.32483 0.99805 0.63265 +H 2.72606 2.21627 -1.75331 +H 4.46342 2.53616 -1.35315 +H 0.95151 2.78510 -0.13460 +H 1.55132 4.35059 0.40601 +H 1.30068 3.04816 1.58409 +H 5.09205 3.31641 0.98836 +H 3.85378 3.61692 2.21824 +H 4.00976 4.70684 0.82410 + +15 +-1517.14 +O 0.98998 0.02489 0.00941 +C 2.40258 -0.00007 -0.00500 +C 2.99864 1.07661 0.88595 +O 4.31112 0.60555 1.22288 +C 4.19644 -0.81881 1.38533 +C 2.97171 -1.23057 0.62418 +C 2.47322 -2.47538 0.59882 +H 0.69082 -0.69723 -0.56667 +H 2.77181 0.10518 -1.03152 +H 2.41961 1.23073 1.80501 +H 3.07526 2.03978 0.37215 +H 5.10479 -1.28291 0.99148 +H 4.09818 -1.03606 2.45374 +H 1.56499 -2.72040 0.05944 +H 2.96688 -3.28676 1.12591 + +13 +-1397.03 +O 0.89998 0.06338 0.34250 +C 2.11743 -0.00383 0.14914 +C 2.95143 1.24530 -0.09505 +O 4.35013 1.20100 0.12872 +C 4.92731 -0.03081 0.06067 +C 4.29047 -1.19930 -0.00467 +C 2.80553 -1.33953 0.00835 +H 2.55397 2.03126 0.55819 +H 2.78383 1.55702 -1.13239 +H 6.00907 0.05394 0.09109 +H 4.87255 -2.11659 -0.04501 +H 2.47268 -1.80949 -0.92283 +H 2.50968 -1.96716 0.85561 + +13 +-1396.76 +O 0.88784 -0.08342 0.08981 +C 2.11149 -0.03933 -0.00368 +C 2.90812 1.25739 0.02084 +O 4.17242 1.13954 -0.62161 +C 4.97104 0.09393 -0.07174 +C 4.22841 -1.20690 -0.05869 +C 2.89187 -1.29742 -0.05916 +H 2.33926 2.02115 -0.51763 +H 3.04445 1.58036 1.05838 +H 5.30176 0.36503 0.93682 +H 5.85898 0.00122 -0.70486 +H 4.82436 -2.11510 -0.04943 +H 2.34832 -2.23270 -0.05345 + +15 +-1527.09 +O 1.10311 0.02164 0.64724 +C 2.44654 0.00915 0.15834 +C 2.69665 1.19520 -0.77496 +O 3.98588 1.18480 -1.39438 +C 4.34142 -0.03237 -1.91054 +C 3.77853 -1.19920 -1.59832 +C 2.69671 -1.31601 -0.57106 +H 0.93153 0.90247 1.02711 +H 3.12283 0.07488 1.01931 +H 2.61258 2.12974 -0.20659 +H 1.92489 1.25209 -1.55568 +H 5.16916 0.06973 -2.60327 +H 4.12394 -2.11272 -2.07590 +H 1.78042 -1.67315 -1.05038 +H 2.97457 -2.07766 0.16527 + +15 +-1524.73 +O 1.03339 0.05734 -0.12482 +C 2.44330 -0.02831 0.01662 +C 2.98353 1.07015 0.91774 +O 4.22793 0.59016 1.44815 +C 4.11137 -0.79165 1.43910 +C 5.05376 -1.56296 1.98888 +C 2.88374 -1.28064 0.74409 +H 0.74357 -0.71518 -0.64007 +H 2.90807 0.02986 -0.97534 +H 2.30299 1.29870 1.74726 +H 3.15703 1.99804 0.36309 +H 4.97782 -2.64403 1.98244 +H 5.91923 -1.11682 2.46784 +H 3.08865 -2.09479 0.04248 +H 2.12946 -1.61728 1.46276 + +15 +-1520.18 +O 0.94739 -0.07082 0.01019 +C 2.35892 -0.03201 0.20217 +C 3.00018 1.24531 -0.37884 +O 3.07947 1.16745 -1.80812 +C 3.97344 0.12770 -2.23001 +C 3.68306 -1.17598 -1.54498 +C 2.92046 -1.25758 -0.44659 +H 0.69661 0.71739 -0.50012 +H 2.53471 -0.06282 1.27997 +H 2.38826 2.11985 -0.14023 +H 4.00451 1.40715 0.02805 +H 5.00853 0.43788 -2.03578 +H 3.85444 0.01259 -3.31294 +H 4.10444 -2.07496 -1.98719 +H 2.69628 -2.22151 -0.00023 + +13 +-1385.39 +O 1.04906 -0.19580 0.13516 +C 2.25582 -0.06738 0.07306 +O 3.17260 -1.09400 0.11687 +C 4.44389 -0.37302 0.00405 +C 4.31500 0.72886 -1.12756 +C 3.23176 1.19201 -0.07067 +C 4.40406 0.89706 0.95094 +H 5.32549 -1.01357 0.01812 +H 3.92696 0.38123 -2.08868 +H 5.17381 1.38804 -1.29179 +H 2.80886 2.18999 -0.13331 +H 5.26916 1.56814 0.93365 +H 4.10149 0.71088 1.98485 + +11 +-1237.66 +O 1.17445 0.09435 0.41159 +C 2.31401 -0.02996 0.02490 +O 3.12424 0.92371 -0.50994 +C 4.21520 -0.01674 -0.69063 +C 3.39578 -1.13528 -0.04223 +C 3.05824 -2.26311 -0.88288 +C 2.78351 -3.20383 -1.57705 +H 4.46463 -0.13597 -1.74997 +H 5.10709 0.29032 -0.13570 +H 3.75293 -1.42097 0.95337 +H 2.53295 -4.03877 -2.19133 + +13 +-1407.52 +O 1.24226 0.24100 0.48691 +C 2.28647 -0.05423 -0.06664 +O 2.57458 -1.25255 -0.65493 +C 3.91133 -1.24411 -1.19479 +C 4.49168 0.10296 -0.92889 +C 3.91089 1.35559 -1.52900 +C 3.43935 0.85744 -0.18788 +H 4.48457 -2.03282 -0.69695 +H 3.86028 -1.46009 -2.26652 +H 5.50666 0.09736 -0.56270 +H 4.52827 2.24602 -1.54641 +H 3.23878 1.26804 -2.37565 +H 3.71932 1.40592 0.70064 + +13 +-1413.13 +O 0.90852 -0.01019 0.17471 +C 2.13038 0.03064 0.12383 +O 2.83302 1.16860 0.33198 +C 4.19285 1.29014 -0.12017 +C 5.03946 0.03697 0.06061 +C 4.24266 -1.21056 -0.10325 +C 2.90743 -1.20044 -0.09714 +H 4.64522 2.11099 0.44860 +H 4.17163 1.60668 -1.16887 +H 5.49525 0.03059 1.05606 +H 5.86022 0.05463 -0.66648 +H 4.77725 -2.15116 -0.20706 +H 2.32506 -2.10990 -0.19670 + +15 +-1586.98 +C 1.00174 -0.11888 -0.19305 +C 2.50001 -0.01348 0.06980 +C 3.02739 1.43282 0.00000 +C 2.47899 2.24675 1.10663 +C 2.03344 2.91138 2.00295 +C 4.47139 1.43282 0.00000 +C 5.66155 1.43282 0.00000 +H 0.69359 -1.16940 -0.18895 +H 0.74448 0.30458 -1.16913 +H 0.42034 0.40144 0.57397 +H 3.01710 -0.63074 -0.67707 +H 2.72320 -0.45844 1.04878 +H 2.68507 1.87488 -0.94510 +H 1.64284 3.50178 2.79968 +H 6.72719 1.43590 0.00450 + +13 +-1413.02 +O 2.19168 -0.88330 -0.50369 +C 2.06553 0.21977 0.01087 +C 3.19526 1.17180 0.05196 +C 3.55244 1.96746 -1.17709 +C 2.92498 2.65800 0.00449 +C 3.73611 3.52549 0.80857 +C 4.41221 4.25204 1.48195 +H 1.12057 0.54600 0.47568 +H 4.02993 0.82312 0.65242 +H 2.95075 1.83355 -2.06948 +H 4.60520 2.12831 -1.38276 +H 1.89487 2.97948 -0.12227 +H 5.01482 4.89821 2.07862 + +17 +-1699.6 +O 2.30980 -0.94797 -0.37960 +C 1.92017 0.35516 0.02598 +C 3.13812 1.20804 0.11029 +C 3.61862 1.98991 -1.08369 +C 3.01113 2.71325 0.09213 +C 3.88156 3.49296 0.97525 +C 3.65089 3.73712 2.27219 +H 1.50620 -1.49387 -0.37866 +H 1.44007 0.28819 1.00724 +H 1.19464 0.74330 -0.69647 +H 3.89023 0.76028 0.75110 +H 3.04214 1.93801 -2.00066 +H 4.68914 2.04323 -1.24689 +H 2.02553 3.14327 -0.06041 +H 4.78487 3.90970 0.53277 +H 2.76722 3.35175 2.76963 +H 4.34690 4.32664 2.85949 + +15 +-1546.8 +O 2.87608 -0.94528 -0.71760 +C 2.35165 0.09300 0.09493 +C 3.31687 1.22678 0.09272 +C 3.34024 2.21379 -1.04449 +C 2.82918 2.63981 0.30899 +C 3.63110 3.52652 1.09979 +C 4.30120 4.26964 1.76300 +H 2.23641 -1.67606 -0.68839 +H 2.22096 -0.28877 1.11218 +H 1.37320 0.38484 -0.30060 +H 4.27148 0.93431 0.51662 +H 2.62124 2.09231 -1.84647 +H 4.30866 2.57087 -1.37722 +H 1.75699 2.79302 0.39078 +H 4.89883 4.92807 2.34952 + +17 +-1647.91 +O 1.68329 0.20176 1.40055 +C 2.09408 0.32088 0.04622 +C 3.16623 1.35168 -0.01282 +C 3.24406 2.36988 -1.12427 +C 2.80821 2.79714 0.25594 +C 3.68684 3.60358 1.15130 +O 3.56127 3.13693 2.48823 +H 0.96526 -0.45384 1.41693 +H 1.22635 0.59554 -0.56201 +H 2.47466 -0.64685 -0.29447 +H 4.09857 0.97558 0.39519 +H 2.49242 2.34735 -1.90483 +H 4.22853 2.66320 -1.47129 +H 1.76231 3.04228 0.40618 +H 3.38852 4.65586 1.13054 +H 4.73997 3.54123 0.85934 +H 3.14961 2.25268 2.45607 + +13 +-1389.47 +O 0.93523 0.62335 -0.55530 +C 1.98626 0.28730 -0.02348 +C 3.16827 1.17980 0.00283 +C 3.55589 1.97912 -1.21657 +C 2.97632 2.68321 -0.01464 +C 3.83049 3.54584 0.83497 +O 4.93287 3.18183 1.22200 +H 2.10523 -0.69446 0.46359 +H 3.99135 0.79060 0.59598 +H 2.93546 1.90232 -2.10318 +H 4.61363 2.09875 -1.42538 +H 1.96123 3.05409 -0.12702 +H 3.41778 4.53487 1.09570 + +15 +-1518.24 +O 0.95386 0.67339 0.88679 +C 1.97031 0.37704 -0.05871 +C 3.11502 1.29685 0.18476 +C 3.80940 1.99927 -0.95376 +C 2.93511 2.78796 -0.00796 +C 3.51898 3.71935 0.98818 +O 4.70671 3.69109 1.29041 +H 0.24665 0.02021 0.75068 +H 1.55406 0.49619 -1.06426 +H 2.28468 -0.66326 0.07117 +H 3.71742 0.97078 1.02640 +H 3.44922 1.84784 -1.96446 +H 4.88531 2.12681 -0.88596 +H 1.97114 3.11336 -0.38692 +H 2.81995 4.43564 1.45006 + +17 +-1649.24 +O 2.16052 -0.34898 -1.39515 +C 2.35554 0.03796 -0.04055 +C 3.14568 1.33055 -0.01867 +C 2.41736 2.60826 -0.50891 +C 3.13948 3.37131 0.61873 +C 3.25863 2.02370 1.36819 +O 4.47680 1.79709 2.09942 +H 1.68258 -1.19621 -1.38296 +H 2.90430 -0.75817 0.47234 +H 1.37503 0.15210 0.43271 +H 4.12670 1.20145 -0.49963 +H 1.32835 2.58423 -0.39143 +H 2.65791 2.93006 -1.52552 +H 4.10006 3.80638 0.31816 +H 2.54295 4.13954 1.11802 +H 2.39510 1.83530 2.01824 +H 5.19688 2.02149 1.48534 + +13 +-1389.7 +O 1.04154 -0.20378 -0.49652 +C 2.01074 0.10490 0.20049 +C 2.99029 1.24164 -0.11080 +C 2.46334 2.70180 -0.11401 +C 3.51749 3.11929 0.93761 +C 3.78604 1.61848 1.14667 +O 4.37803 0.97755 1.98805 +H 2.21351 -0.46777 1.12252 +H 3.64653 1.00985 -0.95743 +H 1.43021 2.80811 0.23731 +H 2.55297 3.21659 -1.07584 +H 4.38063 3.65701 0.53682 +H 3.12151 3.63464 1.81480 + +15 +-1524.47 +O 2.11574 -0.36093 -1.36897 +C 2.33258 0.05920 -0.02683 +C 3.18206 1.31088 -0.04633 +C 2.51131 2.60936 -0.58907 +C 2.99793 3.40605 0.64515 +C 3.28192 2.04320 1.30805 +O 3.47491 1.68318 2.44810 +H 1.61423 -1.19428 -1.32876 +H 2.84308 -0.74663 0.51014 +H 1.35914 0.23413 0.44293 +H 4.17734 1.13417 -0.47529 +H 1.41859 2.55695 -0.66557 +H 2.90593 2.96286 -1.54665 +H 3.90223 3.99909 0.48353 +H 2.23411 4.00521 1.14467 + +19 +-1865.6 +O 2.06520 -0.20968 -1.45286 +C 2.33683 0.06926 -0.08606 +C 3.03569 1.41627 0.02616 +C 2.17162 2.59311 -0.42236 +C 2.90827 3.79681 0.14778 +C 3.52479 3.31269 1.45949 +C 3.39456 1.78958 1.46213 +H 1.62320 -1.07522 -1.48489 +H 2.97598 -0.72749 0.30822 +H 1.39034 0.06265 0.46475 +H 3.94558 1.40343 -0.58950 +H 1.16547 2.52892 0.00940 +H 2.07312 2.65234 -1.51061 +H 3.70415 4.10750 -0.53956 +H 2.24443 4.65420 0.29450 +H 4.57408 3.62031 1.52442 +H 3.00468 3.74155 2.32294 +H 4.31728 1.30257 1.79375 +H 2.59741 1.49264 2.15461 + +21 +-2049.81 +C 1.90836 -0.21893 -1.39325 +C 2.27104 0.22965 0.01580 +C 2.96150 1.57885 0.02283 +C 2.04755 2.78447 0.04160 +C 1.67540 3.19322 1.45969 +C 4.30815 1.64643 0.01183 +C 5.16262 2.87387 0.03353 +H 1.39793 -1.18623 -1.36060 +H 2.80487 -0.33281 -2.01180 +H 1.24400 0.49750 -1.88503 +H 2.91555 -0.53071 0.47620 +H 1.36753 0.26972 0.63631 +H 1.13438 2.56611 -0.52469 +H 2.50834 3.63394 -0.47334 +H 1.15116 2.38733 1.98451 +H 1.01469 4.06623 1.43963 +H 2.56395 3.45742 2.04311 +H 4.87322 0.71550 -0.01052 +H 4.59360 3.80202 0.11991 +H 5.75927 2.92361 -0.88277 +H 5.84918 2.82673 0.88467 + +17 +-1734.73 +O 0.78415 0.27328 -0.03180 +C 1.98434 0.17093 0.20401 +C 2.99937 1.27093 -0.02355 +C 2.37047 2.65961 -0.17095 +C 3.32423 3.59486 0.55452 +C 3.77545 2.76413 1.74272 +C 3.97866 1.37378 1.15481 +H 2.40313 -0.79871 0.52502 +H 3.55408 1.00336 -0.93165 +H 1.38049 2.70918 0.29878 +H 2.24956 2.94194 -1.22130 +H 4.17953 3.83929 -0.08684 +H 2.84267 4.52928 0.85670 +H 4.68584 3.15645 2.20506 +H 2.98842 2.73841 2.50586 +H 5.00517 1.28384 0.77973 +H 3.83991 0.59809 1.91562 + +15 +-1600.29 +O 0.99283 -0.02925 0.25298 +C 2.19295 0.01646 0.01465 +C 2.94089 1.28162 -0.00604 +C 4.25243 1.38193 -0.24723 +C 4.70053 2.80520 -0.17712 +C 3.38187 3.58120 -0.19153 +C 2.29893 2.59866 0.25939 +H 2.78104 -0.89226 -0.19693 +H 4.92434 0.55738 -0.44423 +H 5.26168 2.98157 0.74595 +H 5.32642 3.07753 -1.03155 +H 3.16696 3.92431 -1.21249 +H 3.42129 4.47153 0.44501 +H 1.37746 2.74337 -0.31193 +H 2.08090 2.71219 1.32624 + +13 +-1463.99 +O 2.63911 -1.09955 0.04431 +C 2.11507 0.00644 0.00537 +C 2.90072 1.24080 0.00242 +C 2.40428 2.48736 -0.03868 +C 3.50503 3.42187 -0.02596 +C 4.66380 2.74697 0.02259 +C 4.39526 1.26623 0.04604 +H 1.02056 0.13372 -0.02967 +H 1.36542 2.77746 -0.07553 +H 3.39182 4.49568 -0.05208 +H 5.64951 3.18790 0.04237 +H 4.83505 0.77580 -0.82752 +H 4.78211 0.81378 0.96402 + +13 +-1461.51 +O 0.92881 -0.02110 -0.03975 +C 2.15343 0.00732 -0.00739 +C 2.92712 1.26173 -0.00114 +C 4.26779 1.34499 0.03368 +C 4.67456 2.79149 0.02792 +C 3.34712 3.49238 -0.01555 +C 2.35719 2.58800 -0.03159 +H 2.75327 -0.91751 0.01924 +H 4.96229 0.51921 0.06170 +H 5.27598 3.02919 -0.85430 +H 5.22822 3.04974 0.93528 +H 3.21867 4.56447 -0.03129 +H 1.29582 2.78751 -0.06220 + +13 +-1451.79 +O 1.83151 -0.74613 -0.77730 +C 2.00998 0.13497 0.06136 +C 3.18419 1.10507 0.06771 +C 2.75110 2.45673 0.57606 +C 2.94811 3.38519 -0.37507 +C 3.50174 2.75709 -1.54744 +C 3.65173 1.44420 -1.32097 +H 1.35061 0.18827 0.94577 +H 3.98874 0.69713 0.68660 +H 2.35899 2.65117 1.56331 +H 2.73925 4.44177 -0.29417 +H 3.74650 3.27967 -2.46035 +H 4.03408 0.72093 -2.02706 + +15 +-1593.63 +O 1.55678 -0.39801 -0.79558 +C 1.96235 0.36806 0.07162 +C 3.22958 1.19469 -0.03109 +C 3.64521 1.47188 -1.48055 +C 3.35964 2.92792 -1.65559 +C 3.02675 3.51984 -0.50597 +C 3.03348 2.56293 0.63835 +H 1.45407 0.40121 1.05158 +H 4.00101 0.62231 0.49793 +H 3.09747 0.87969 -2.21874 +H 4.71675 1.29127 -1.61995 +H 3.43809 3.43564 -2.60804 +H 2.80151 4.57325 -0.40317 +H 3.86999 2.79563 1.30647 +H 2.10226 2.63534 1.20898 + +15 +-1592. +O 0.95055 0.52862 -0.76555 +C 1.92782 0.33416 -0.04729 +C 3.18731 1.18651 -0.04424 +C 3.78625 1.31239 1.36362 +C 3.40326 2.70334 1.87717 +C 3.03189 3.43463 0.63286 +C 2.91015 2.60939 -0.41151 +H 1.97162 -0.57158 0.58213 +H 3.90975 0.72046 -0.72186 +H 4.88040 1.24193 1.30048 +H 3.45540 0.53008 2.05516 +H 4.24335 3.17805 2.39271 +H 2.54850 2.65703 2.55978 +H 2.84366 4.49943 0.59769 +H 2.60707 2.91532 -1.40483 + +17 +-1725.97 +O 2.21779 -0.33689 1.39381 +C 2.47269 -0.00954 0.03762 +C 2.97682 1.38690 -0.02681 +C 4.14497 1.80772 -0.52950 +C 4.31485 3.28279 -0.38034 +C 2.90796 3.75162 -0.01561 +C 2.17831 2.52490 0.53104 +H 1.94419 -1.26848 1.40747 +H 1.54289 -0.10696 -0.53130 +H 3.20462 -0.71888 -0.36198 +H 4.90312 1.16567 -0.95790 +H 5.03317 3.50399 0.41566 +H 4.65767 3.74961 -1.30826 +H 2.39480 4.11577 -0.91530 +H 2.92174 4.57725 0.70321 +H 1.13818 2.50755 0.19144 +H 2.19701 2.50810 1.62592 + +15 +-1588.13 +O 2.71352 -0.63553 -1.19637 +C 2.28933 0.01473 -0.00998 +C 2.82636 1.39504 -0.00349 +C 2.15058 2.55292 0.10660 +C 3.08207 3.65303 0.08716 +C 4.33010 3.17814 -0.03367 +C 4.30027 1.67892 -0.11061 +H 2.28541 -1.50730 -1.20489 +H 2.66399 -0.54527 0.85227 +H 1.19511 0.01227 0.01864 +H 1.08245 2.66884 0.19893 +H 2.79687 4.69220 0.15821 +H 5.22892 3.77423 -0.07862 +H 4.71174 1.33031 -1.06249 +H 4.85446 1.23377 0.72145 + +15 +-1587.86 +O 1.71813 -0.24346 1.24169 +C 2.41987 -0.01438 0.02762 +C 2.96851 1.36900 0.02447 +C 4.25151 1.75847 -0.09481 +C 4.33627 3.25661 -0.06432 +C 2.89650 3.64649 0.08401 +C 2.13209 2.54635 0.13447 +H 1.40780 -1.16291 1.21382 +H 1.72857 -0.15442 -0.80975 +H 3.22021 -0.75717 -0.05448 +H 5.10400 1.10377 -0.19576 +H 4.75868 3.64747 -0.99443 +H 4.93016 3.60153 0.78692 +H 2.53984 4.66236 0.15430 +H 1.05988 2.51450 0.25856 + +21 +-2046.71 +C 2.96076 -0.94738 -0.94095 +C 2.58761 -0.15488 0.30597 +C 3.12350 1.29249 0.30002 +C 2.56519 2.05238 1.52204 +C 2.95995 3.52375 1.56006 +C 4.63630 1.30963 0.29295 +C 5.37467 1.85974 -0.67831 +H 2.49830 -1.93897 -0.90595 +H 4.04251 -1.08971 -1.02031 +H 2.60963 -0.44207 -1.84593 +H 2.95141 -0.69081 1.19200 +H 1.49292 -0.13329 0.37996 +H 2.74580 1.78846 -0.60468 +H 2.89293 1.57038 2.45208 +H 1.46920 1.99439 1.50813 +H 4.03694 3.64693 1.70738 +H 2.45373 4.02530 2.39085 +H 2.67540 4.03136 0.63347 +H 5.14048 0.84310 1.13710 +H 4.91926 2.33836 -1.54076 +H 6.45900 1.84317 -0.62940 + +15 +-1585.06 +O 2.93451 -1.12788 -0.47549 +C 2.32116 0.03830 0.07391 +C 3.30815 1.21098 0.06000 +C 2.80295 2.40399 0.83520 +C 2.70763 3.47074 0.02533 +C 3.12341 3.10158 -1.30385 +C 3.47669 1.80867 -1.31724 +H 2.25644 -1.82489 -0.48318 +H 2.02230 -0.19961 1.10087 +H 1.41754 0.25950 -0.50606 +H 4.28648 0.89468 0.44041 +H 2.57144 2.39562 1.89031 +H 2.38458 4.46180 0.30698 +H 3.14730 3.77909 -2.14391 +H 3.83771 1.25732 -2.17308 + +17 +-1724.63 +O 3.02935 -0.96226 -0.63642 +C 2.47283 0.07788 0.15707 +C 3.27540 1.35562 -0.04135 +C 3.25552 1.86928 -1.48878 +C 3.31663 3.35185 -1.30429 +C 3.05081 3.70737 -0.04310 +C 2.76860 2.51978 0.81826 +H 2.49999 -1.76166 -0.47247 +H 2.50347 -0.23480 1.20605 +H 1.42649 0.21569 -0.13566 +H 4.32386 1.14919 0.22163 +H 2.34149 1.59403 -2.02532 +H 4.12059 1.49994 -2.04808 +H 3.52100 4.04396 -2.10986 +H 3.01020 4.72815 0.31223 +H 3.31502 2.57267 1.76480 +H 1.69646 2.45534 1.03123 + +17 +-1724.47 +O 2.54588 -0.38901 -1.55084 +C 2.40651 0.06321 -0.20654 +C 3.26846 1.30561 0.01590 +C 3.30595 1.72459 1.49318 +C 3.34050 3.25340 1.50202 +C 2.76615 3.60219 0.17037 +C 2.72270 2.54146 -0.64232 +H 1.95533 -1.15436 -1.65512 +H 2.73005 -0.74812 0.45403 +H 1.34680 0.26770 -0.01769 +H 4.28179 1.13174 -0.36737 +H 4.16967 1.29764 2.01465 +H 2.40830 1.37744 2.02288 +H 4.36307 3.63417 1.58754 +H 2.74054 3.65589 2.32305 +H 2.46457 4.60268 -0.10891 +H 2.38835 2.56271 -1.67176 + +13 +-1399.64 +O 1.61945 -0.29227 -1.02473 +C 2.63790 -0.04703 -0.06211 +C 2.90948 1.40732 -0.04135 +C 2.16892 2.52717 -0.36308 +C 2.99964 3.64514 -0.11298 +C 4.19127 3.13971 0.34857 +O 4.14607 1.78364 0.40087 +H 1.51856 -1.25679 -1.07551 +H 3.53271 -0.60904 -0.34591 +H 2.28863 -0.38716 0.91694 +H 1.15513 2.52245 -0.73861 +H 2.76005 4.68952 -0.25384 +H 5.12234 3.58806 0.66619 + +11 +-1273.67 +O 2.78949 -1.10579 0.03646 +C 2.22339 -0.01666 -0.00755 +C 2.86067 1.27529 -0.00154 +C 2.33754 2.55399 -0.04691 +C 3.43965 3.44375 -0.01327 +C 4.56444 2.65652 0.05037 +O 4.22452 1.34264 0.05796 +H 1.12172 0.01841 -0.05716 +H 1.28939 2.81459 -0.09804 +H 3.41909 4.52458 -0.03287 +H 5.62497 2.86366 0.09396 + +17 +-1662.2 +O 1.92132 -0.21952 -1.33650 +C 2.37046 0.12872 -0.03174 +C 3.10806 1.46412 -0.05099 +C 2.25547 2.62922 -0.52729 +C 2.95599 3.79648 0.12256 +C 3.35406 3.21742 1.46402 +O 3.55773 1.80914 1.27163 +H 1.49018 -1.08846 -1.26095 +H 3.03317 -0.66129 0.33767 +H 1.50761 0.17082 0.64211 +H 3.99528 1.38199 -0.69081 +H 1.23209 2.55228 -0.13958 +H 2.20593 2.70639 -1.61692 +H 3.85211 4.05880 -0.45243 +H 2.33323 4.69047 0.21136 +H 4.26593 3.67096 1.86218 +H 2.55305 3.33943 2.20052 + +15 +-1529.28 +O 0.93283 0.12410 -0.01279 +C 2.14544 0.14459 0.18312 +C 3.03402 1.34978 -0.05804 +C 2.28353 2.67089 -0.06788 +C 3.30462 3.62481 0.49714 +C 3.99254 2.76258 1.52937 +O 4.01301 1.43166 0.99286 +H 2.67914 -0.77614 0.47475 +H 3.57650 1.19041 -0.99603 +H 1.40526 2.63767 0.58843 +H 1.93961 2.95038 -1.06807 +H 4.01554 3.91149 -0.28659 +H 2.87046 4.53450 0.91912 +H 5.01395 3.08997 1.74111 +H 3.42912 2.73771 2.46831 + +13 +-1393.07 +O 0.95689 0.04370 0.14714 +C 2.17039 0.08275 -0.00668 +C 2.94731 1.34290 -0.06549 +C 4.26746 1.38212 -0.23025 +C 4.70231 2.79619 -0.19325 +C 3.36203 3.52396 -0.23131 +O 2.32377 2.57708 0.08567 +H 2.76578 -0.83939 -0.11488 +H 4.92787 0.53528 -0.33901 +H 5.24797 3.00789 0.73175 +H 5.33129 3.07180 -1.04404 +H 3.15999 3.92961 -1.23010 +H 3.32779 4.35024 0.48633 + +13 +-1389.22 +O 1.88388 -0.74505 -0.66403 +C 2.03592 0.20564 0.09830 +C 3.09605 1.27470 -0.06418 +C 3.53828 1.47886 -1.51450 +C 3.47373 2.95403 -1.63084 +C 2.91651 3.44138 -0.52985 +O 2.55518 2.52151 0.42785 +H 1.44469 0.27168 1.02766 +H 3.94242 1.00376 0.57925 +H 2.87769 1.00483 -2.24671 +H 4.55434 1.10305 -1.67092 +H 3.79194 3.52943 -2.48678 +H 2.68088 4.46650 -0.29309 + +15 +-1522.29 +O 2.44079 -0.38391 1.38491 +C 2.48680 0.01885 0.02288 +C 3.01785 1.41007 -0.06054 +C 4.21425 1.79699 -0.50010 +C 4.32182 3.26575 -0.37736 +C 2.89347 3.64362 -0.00324 +O 2.17790 2.44397 0.34959 +H 1.89726 -1.18710 1.41887 +H 1.47701 -0.02452 -0.39812 +H 3.12081 -0.68628 -0.52396 +H 5.00110 1.14356 -0.84446 +H 5.02954 3.53989 0.41164 +H 4.63230 3.74737 -1.30891 +H 2.37485 4.11298 -0.84745 +H 2.86641 4.33872 0.84233 + +19 +-1891.5 +C 2.82271 -0.90170 -1.04041 +C 2.46900 0.00206 0.13545 +C 3.02739 1.43282 0.00000 +C 2.47570 2.30586 1.14627 +C 2.91183 3.76600 1.07154 +C 4.47139 1.43282 0.00000 +C 5.66155 1.43282 0.00000 +H 2.33398 -1.87423 -0.92463 +H 3.90116 -1.07860 -1.10105 +H 2.48893 -0.46455 -1.98581 +H 2.83148 -0.46319 1.06162 +H 1.37521 0.04701 0.21047 +H 2.66716 1.85286 -0.94825 +H 2.78070 1.89616 2.11922 +H 1.37892 2.27694 1.12237 +H 3.98747 3.87082 1.24247 +H 2.39862 4.34956 1.84143 +H 2.67136 4.19955 0.09756 +H 6.72719 1.43279 0.00018 + +15 +-1522.32 +O 3.01732 -0.96653 -0.60636 +C 2.35748 0.10741 0.05426 +C 3.19490 1.38212 -0.00819 +C 3.45745 1.85816 -1.44331 +C 3.23226 3.31554 -1.30328 +C 2.70628 3.54799 -0.10640 +O 2.51613 2.44752 0.70060 +H 2.44913 -1.75029 -0.50569 +H 2.18120 -0.17461 1.09807 +H 1.37721 0.26299 -0.41011 +H 4.15653 1.20756 0.49404 +H 2.75706 1.43233 -2.16935 +H 4.47777 1.62198 -1.75955 +H 3.42094 4.05498 -2.06479 +H 2.37478 4.48352 0.31231 + +13 +-1398.95 +O 2.41684 -0.60578 -1.29893 +C 2.31767 -0.02712 -0.00478 +C 2.87585 1.34645 0.00785 +C 2.17707 2.53401 0.08005 +O 3.02237 3.59608 0.07924 +C 4.28068 3.09609 -0.00777 +C 4.24841 1.72265 -0.05492 +H 2.01721 -1.48889 -1.24138 +H 2.86473 -0.66241 0.69992 +H 1.26282 -0.02094 0.29011 +H 1.12507 2.77978 0.13493 +H 5.07486 3.82901 -0.02896 +H 5.10428 1.06732 -0.13348 + +11 +-1272.84 +O 2.60976 -1.15283 0.06823 +C 2.12415 -0.02812 0.00713 +C 2.91522 1.17996 0.00256 +C 2.41797 2.46401 -0.06399 +O 3.42902 3.37100 -0.04822 +C 4.58865 2.66883 0.02914 +C 4.32948 1.31926 0.06316 +H 1.03133 0.11306 -0.04882 +H 1.42318 2.88434 -0.12427 +H 5.49404 3.26011 0.05070 +H 5.06176 0.52516 0.12384 + +17 +-1660.8 +O 2.11618 -0.26584 -1.43776 +C 2.36346 0.05819 -0.07613 +C 3.06292 1.40273 -0.00048 +C 2.24058 2.57037 -0.50638 +C 2.95072 3.74252 0.13659 +O 3.46871 3.27560 1.39112 +C 3.37593 1.84248 1.41605 +H 1.67921 -1.13495 -1.45199 +H 2.99199 -0.72657 0.35750 +H 1.40629 0.07285 0.45609 +H 3.99012 1.36659 -0.58804 +H 1.21051 2.50816 -0.13302 +H 2.20461 2.64627 -1.59718 +H 3.79836 4.07474 -0.47175 +H 2.28692 4.59454 0.30613 +H 4.31745 1.42453 1.78454 +H 2.57924 1.57522 2.11927 + +15 +-1527.89 +O 0.88763 0.12098 -0.29436 +C 2.06207 0.09762 0.05781 +C 2.98578 1.28500 -0.00672 +C 2.27487 2.61672 -0.07125 +C 3.30969 3.55513 0.50282 +O 4.02134 2.81010 1.49923 +C 3.80113 1.41186 1.26573 +H 2.53000 -0.85361 0.36825 +H 3.65197 1.16020 -0.86795 +H 1.38089 2.61467 0.56424 +H 1.96574 2.89675 -1.08213 +H 4.02969 3.86796 -0.26129 +H 2.86823 4.44805 0.95401 +H 4.77004 0.90937 1.18071 +H 3.28611 1.00297 2.14220 + +13 +-1392.02 +O 0.98382 0.00041 0.24339 +C 2.18776 0.00966 0.02570 +C 2.96315 1.25021 0.00824 +C 4.27135 1.35625 -0.21874 +C 4.65729 2.78540 -0.14670 +O 3.44910 3.51123 0.14478 +C 2.35644 2.57262 0.24990 +H 2.75511 -0.91575 -0.16934 +H 4.95855 0.55062 -0.42363 +H 5.38050 2.97093 0.65251 +H 5.06301 3.14485 -1.09662 +H 1.60470 2.83129 -0.50152 +H 1.92291 2.65708 1.25067 + +13 +-1391.39 +O 0.88093 0.21089 0.96934 +C 1.84522 0.12832 0.20944 +C 2.96013 1.18090 0.04919 +C 2.51480 2.64762 -0.23614 +C 3.60596 3.07599 0.76469 +O 4.21128 4.10607 0.96532 +C 3.68250 1.65212 1.34848 +H 1.95779 -0.76246 -0.43086 +H 3.68954 0.84081 -0.70168 +H 1.50546 2.91007 0.09345 +H 2.67733 2.99126 -1.25981 +H 4.69637 1.26942 1.48090 +H 3.11313 1.53902 2.27537 + +15 +-1519.05 +O 2.23198 -0.37812 1.39556 +C 2.45581 -0.01975 0.04248 +C 2.99271 1.35950 0.00326 +C 4.13734 1.79375 -0.52820 +C 4.25875 3.25625 -0.32881 +O 3.01114 3.67582 0.24980 +C 2.25566 2.49977 0.60254 +H 1.95626 -1.31005 1.39605 +H 1.50793 -0.07880 -0.50115 +H 3.15819 -0.73487 -0.39802 +H 4.88092 1.18569 -1.01913 +H 5.07318 3.50616 0.35737 +H 4.40098 3.78696 -1.27416 +H 1.24739 2.60411 0.19166 +H 2.20374 2.43211 1.69336 + +15 +-1524.83 +O 2.12650 -0.33671 -1.37153 +C 2.29730 0.06484 -0.02061 +C 3.14448 1.32308 -0.00280 +C 2.49193 2.60020 -0.60967 +C 3.00698 3.34953 0.63501 +O 3.15700 4.51823 0.91862 +C 3.26927 2.02619 1.37954 +H 1.61275 -1.16326 -1.36515 +H 2.79417 -0.74352 0.52461 +H 1.31006 0.23513 0.42063 +H 4.13478 1.12939 -0.44116 +H 1.40008 2.59204 -0.67638 +H 2.92405 2.93824 -1.55391 +H 4.25307 1.95654 1.84834 +H 2.48821 1.78851 2.10753 + +17 +-1647.27 +O 2.15725 -0.38476 -1.35475 +C 2.33402 0.02962 -0.00790 +C 3.15653 1.30273 -0.00386 +C 2.46777 2.58334 -0.53959 +C 3.14404 3.36595 0.60677 +O 4.36841 4.05377 0.28348 +C 3.28902 2.02474 1.35882 +H 1.63569 -1.20555 -1.33604 +H 2.85240 -0.76610 0.53581 +H 1.34859 0.18203 0.44371 +H 4.13906 1.13995 -0.47069 +H 1.37341 2.57895 -0.47599 +H 2.75928 2.87545 -1.55253 +H 2.46570 4.06504 1.10785 +H 4.89903 3.42080 -0.22988 +H 4.24125 1.86872 1.87386 +H 2.47229 1.83217 2.06423 + +17 +-1758.38 +C 1.00097 -0.05382 0.00304 +C 2.52000 0.00000 0.00000 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +C 3.86863 3.80842 0.00000 +C 3.05652 4.87226 -0.00607 +C 3.55828 6.27988 -0.00596 +H 0.65735 -1.09315 0.00273 +H 0.58513 0.44205 -0.88098 +H 0.58876 0.44031 0.88973 +H 2.89556 -0.53279 -0.88082 +H 2.89915 -0.53410 0.87849 +H 4.94649 3.94688 0.00564 +H 1.97696 4.73735 -0.01197 +H 4.65453 6.32681 0.00324 +H 3.19189 6.81033 0.87879 +H 3.20502 6.80656 -0.89682 + +13 +-1399.24 +O 1.02023 -0.08074 0.34701 +C 2.21550 -0.00334 0.08706 +C 2.90337 1.28234 -0.01007 +C 4.19124 1.45107 -0.27849 +O 4.62646 2.75844 -0.30821 +C 3.40897 3.53114 -0.18213 +C 2.26403 2.59345 0.20213 +H 2.83509 -0.89771 -0.08816 +H 4.95806 0.71551 -0.45651 +H 3.21521 4.01687 -1.14592 +H 3.56123 4.31291 0.56957 +H 1.38666 2.75741 -0.43037 +H 1.97548 2.73088 1.24940 + +13 +-1387.84 +O 1.07587 0.37437 -0.85875 +C 2.02251 0.28447 -0.08061 +C 3.22073 1.21349 -0.07846 +C 3.81333 1.35663 1.32505 +O 3.47151 2.66386 1.83816 +C 2.99143 3.33562 0.73680 +C 2.83281 2.61419 -0.36597 +H 2.08459 -0.57951 0.60371 +H 3.96369 0.81202 -0.77358 +H 4.90885 1.29594 1.28936 +H 3.45752 0.60273 2.03501 +H 2.76553 4.37671 0.89806 +H 2.43580 2.97261 -1.30478 + +15 +-1522.6 +O 2.32915 -0.27697 1.47900 +C 2.51954 -0.02221 0.09669 +C 2.92385 1.39151 -0.07124 +C 4.00426 1.87525 -0.67399 +O 4.13457 3.24490 -0.69462 +C 2.94697 3.72300 -0.02676 +C 2.12310 2.52562 0.44466 +H 2.13033 -1.22423 1.56304 +H 1.58030 -0.21703 -0.43002 +H 3.28476 -0.70664 -0.28392 +H 4.80774 1.34017 -1.15296 +H 2.38067 4.34155 -0.73227 +H 3.25014 4.35686 0.81390 +H 1.11423 2.54908 0.02118 +H 2.04321 2.51144 1.53618 + +17 +-1646.55 +O 1.18479 0.28633 -1.45253 +C 1.68789 0.13025 -0.12914 +C 2.89794 1.01008 0.10899 +C 3.63085 0.68525 1.38630 +O 2.84004 1.08117 2.49759 +C 3.71999 1.50530 -1.06905 +C 2.83431 2.46430 -0.32535 +H 0.44113 -0.33302 -1.53968 +H 1.95075 -0.92388 0.00883 +H 0.88905 0.39142 0.57307 +H 4.59782 1.19555 1.45191 +H 3.81891 -0.39082 1.46201 +H 2.72515 2.04402 2.42378 +H 3.42317 1.22218 -2.07345 +H 4.79240 1.61316 -0.95392 +H 3.31277 3.21943 0.28720 +H 1.93780 2.81306 -0.82783 + +15 +-1521.01 +O 2.35150 -0.42544 -1.47028 +C 2.35973 0.09602 -0.14424 +C 3.32086 1.27846 -0.06054 +C 3.50370 1.77143 1.37957 +O 3.43541 3.21519 1.38633 +C 2.92956 3.52510 0.14396 +C 2.81971 2.51845 -0.71358 +H 1.69724 -1.14495 -1.49103 +H 2.68146 -0.70634 0.52817 +H 1.33684 0.38617 0.12070 +H 4.28595 1.01022 -0.50792 +H 4.47520 1.46661 1.78377 +H 2.72424 1.39740 2.05465 +H 2.70734 4.56782 -0.01147 +H 2.47877 2.58622 -1.73567 + +11 +-1204.62 +O 0.82523 0.37266 0.25069 +C 1.99475 0.26435 -0.09418 +C 3.03309 1.14227 0.46540 +O 4.08805 1.46744 -0.45148 +C 3.20218 2.53520 -0.07708 +C 3.83906 3.53353 0.72603 +C 4.37126 4.37246 1.39938 +H 2.32547 -0.49537 -0.82173 +H 3.29573 0.95793 1.49921 +H 2.49470 2.88253 -0.82160 +H 4.84727 5.11672 1.99558 + +15 +-1494.91 +O 1.49248 -0.03080 1.17364 +C 2.26861 0.14787 -0.00391 +C 3.30580 1.18073 0.25522 +O 3.62603 2.00568 -0.86971 +C 2.95957 2.64940 0.23312 +C 3.67532 3.55344 1.13862 +C 3.39554 3.74955 2.43478 +H 0.81423 -0.69454 0.96211 +H 1.59925 0.43662 -0.82117 +H 2.74149 -0.80578 -0.25885 +H 4.11093 0.83052 0.88606 +H 1.91862 2.91689 0.07753 +H 4.50330 4.10543 0.69979 +H 2.58179 3.22110 2.92112 +H 3.98183 4.44062 3.03218 + +13 +-1339.64 +O 2.99133 -1.13201 -0.25406 +C 2.30846 0.07770 0.04571 +C 3.30524 1.14611 0.32420 +O 3.55438 2.04815 -0.76069 +C 2.87787 2.58980 0.38485 +C 3.67144 3.52749 1.11723 +C 4.33574 4.31619 1.73304 +H 2.32322 -1.76539 -0.56549 +H 1.68297 -0.09220 0.92732 +H 1.66216 0.33550 -0.80011 +H 4.13940 0.81394 0.92714 +H 1.82622 2.82317 0.27023 +H 4.93123 5.01512 2.27263 + +13 +-1385.72 +O 1.08444 0.36762 -0.87154 +C 2.03987 0.27879 -0.10205 +C 3.19823 1.26719 -0.02654 +O 3.66068 1.34172 1.33592 +C 3.52592 2.69854 1.79930 +C 2.98876 3.46429 0.65252 +C 2.80178 2.65224 -0.38470 +H 2.15257 -0.61282 0.53847 +H 4.01832 0.89440 -0.64697 +H 4.50938 3.06340 2.10888 +H 2.84437 2.71268 2.65413 +H 2.77419 4.52238 0.67029 +H 2.40557 2.93759 -1.34896 + +17 +-1650. +O 2.27646 -0.35595 -1.36960 +C 2.36849 0.10376 -0.01907 +C 3.17109 1.40363 -0.01002 +O 4.41888 1.19616 -0.71746 +C 2.37887 2.66733 -0.45234 +C 3.07817 3.43174 0.68709 +C 3.30845 2.07664 1.38196 +H 1.79378 -1.20118 -1.34436 +H 2.87785 -0.66698 0.56879 +H 1.35760 0.24161 0.37755 +H 4.13131 0.74365 -1.53610 +H 1.29197 2.59232 -0.33140 +H 2.59545 3.03882 -1.45789 +H 4.00441 3.92968 0.37798 +H 2.45569 4.14530 1.23240 +H 4.28071 1.96820 1.87073 +H 2.52250 1.80742 2.09724 + +19 +-1897.8 +C 1.00094 -0.05355 0.00248 +C 2.52000 0.00000 0.00000 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +C 3.88132 3.84424 0.00000 +C 4.94319 4.04125 -1.08058 +C 2.72742 4.82527 -0.20145 +H 0.65716 -1.09279 0.00217 +H 0.58557 0.44233 -0.88173 +H 0.58854 0.44078 0.88895 +H 2.89585 -0.53284 -0.88066 +H 2.89881 -0.53401 0.87867 +H 4.34316 4.06043 0.97133 +H 4.53882 3.85043 -2.08138 +H 5.78780 3.35939 -0.92967 +H 5.33190 5.06499 -1.06225 +H 2.23067 4.66909 -1.16594 +H 3.08594 5.85955 -0.16899 +H 1.97116 4.70788 0.58290 + +15 +-1519.22 +O 2.37669 -0.35271 -1.48540 +C 2.34270 0.16222 -0.15619 +C 3.30635 1.34253 0.00779 +O 3.36103 1.72348 1.40111 +C 3.15695 3.14380 1.49999 +C 2.78815 3.59423 0.13896 +C 2.86877 2.57247 -0.71102 +H 1.74978 -1.09584 -1.51204 +H 2.61965 -0.64239 0.53361 +H 1.31477 0.45714 0.08363 +H 4.31428 1.06082 -0.31869 +H 4.08259 3.61319 1.84631 +H 2.35875 3.33267 2.22336 +H 2.51067 4.60493 -0.11663 +H 2.67203 2.60990 -1.77175 + +17 +-1642.19 +O 2.79610 4.00853 -1.00124 +C 2.92223 2.84788 -1.81680 +C 3.28078 1.63979 -0.95658 +C 4.64739 1.76891 -0.34717 +C 5.53943 0.55902 -0.22684 +C 5.88573 1.65139 -1.19700 +O 6.99330 2.48489 -0.82661 +H 2.65504 4.76031 -1.60319 +H 3.68492 3.03515 -2.57907 +H 1.96120 2.67938 -2.31332 +H 3.21967 0.73471 -1.57061 +H 2.55458 1.53701 -0.14359 +H 4.65124 2.48707 0.46674 +H 5.20344 -0.38568 -0.64059 +H 6.14567 0.45328 0.66576 +H 5.76736 1.43244 -2.25257 +H 6.90837 2.82478 0.07926 + +19 +-1844.62 +O 2.47921 1.67671 -2.11157 +C 2.32527 2.20165 -0.79925 +C 2.96298 1.25042 0.20520 +C 4.48337 1.30099 0.10926 +C 5.19864 2.53068 0.73565 +C 6.31243 1.56169 1.18241 +C 5.25176 0.44289 1.15054 +H 2.04548 2.29849 -2.72090 +H 1.25320 2.29235 -0.59764 +H 2.77914 3.19726 -0.76171 +H 2.62449 0.22681 0.00821 +H 2.63957 1.52101 1.21661 +H 4.83435 1.09229 -0.91222 +H 4.66079 2.99339 1.57104 +H 5.50438 3.31078 0.03437 +H 7.11025 1.43506 0.44153 +H 6.75978 1.76624 2.15812 +H 5.60166 -0.53029 0.79597 +H 4.72909 0.30693 2.10506 + +17 +-1714.64 +O 2.79664 1.80780 -1.60262 +C 2.29257 1.57248 -0.51044 +C 3.01094 0.91215 0.63747 +C 4.46366 0.56698 0.35297 +C 5.47779 1.74299 0.31297 +C 6.48855 0.79911 0.99472 +C 5.27865 0.02540 1.55703 +H 1.23970 1.83933 -0.31084 +H 2.45460 -0.00066 0.88026 +H 2.93204 1.58524 1.49952 +H 4.55565 -0.09128 -0.52272 +H 5.19932 2.60608 0.93016 +H 5.75853 2.09484 -0.68292 +H 7.09465 0.21880 0.29056 +H 7.14519 1.26004 1.73686 +H 5.39228 -1.06080 1.60214 +H 4.94347 0.38868 2.53628 + +17 +-1644.44 +O 2.68827 3.35308 -0.38652 +C 2.38748 1.97708 -0.19800 +C 3.31964 1.37902 0.84536 +C 4.73780 1.27513 0.30142 +C 5.60976 2.54013 0.30387 +C 6.58699 1.70196 1.11894 +O 5.61304 0.64361 1.27920 +H 2.02342 3.70902 -1.00153 +H 2.47874 1.46321 -1.16025 +H 1.35066 1.90212 0.14519 +H 2.95942 0.37642 1.10274 +H 3.30615 1.98351 1.75977 +H 4.78517 0.71292 -0.64051 +H 5.20078 3.39789 0.84498 +H 5.97279 2.85682 -0.67687 +H 7.46995 1.34938 0.57788 +H 6.88292 2.13130 2.07969 + +15 +-1513.72 +O 3.00189 3.13599 -1.08203 +C 2.36434 2.28664 -0.46826 +C 2.98021 1.09480 0.20908 +C 4.48364 1.00693 0.02754 +C 5.36003 2.00543 0.80003 +C 6.08483 0.76170 1.30432 +O 5.02917 -0.09837 0.80568 +H 1.26734 2.36479 -0.37669 +H 2.50160 0.20295 -0.21002 +H 2.71545 1.14653 1.27101 +H 4.77337 0.89268 -1.02548 +H 4.84711 2.57387 1.58111 +H 5.95978 2.67757 0.18197 +H 7.03863 0.53976 0.81637 +H 6.19199 0.68969 2.38964 + +17 +-1641.32 +O 2.55265 3.43632 -0.38847 +C 2.23362 2.06234 -0.55188 +C 3.04355 1.23056 0.43334 +C 4.52259 1.26117 0.07356 +C 5.32998 2.50396 0.48000 +O 6.34901 1.67497 1.09807 +C 5.46416 0.52884 1.03707 +H 1.99608 3.93541 -1.01185 +H 2.44270 1.77280 -1.58647 +H 1.16427 1.93530 -0.35709 +H 2.68509 0.19499 0.40097 +H 2.89170 1.60372 1.45334 +H 4.70219 0.96347 -0.96811 +H 4.87053 3.16887 1.21836 +H 5.73195 3.09034 -0.35023 +H 5.96534 -0.34927 0.62018 +H 5.06214 0.28984 2.02673 + +15 +-1511.16 +O 2.49576 -1.33777 1.21503 +C 2.14944 -0.16659 1.32875 +C 2.97636 1.00358 0.86749 +C 4.31251 0.60574 0.25561 +C 5.29753 1.76243 0.04662 +O 6.05641 1.36889 1.21621 +C 5.37228 0.08924 1.24028 +H 1.17985 0.09275 1.78813 +H 3.12050 1.65943 1.73402 +H 2.37955 1.55138 0.13146 +H 4.19471 -0.02359 -0.63440 +H 4.88901 2.77169 0.14668 +H 5.90939 1.70072 -0.85877 +H 6.01704 -0.70925 0.85972 +H 5.02476 -0.16403 2.24491 + +17 +-1647.7 +O 1.37350 2.89480 -1.53357 +C 2.79294 2.92070 -1.41815 +C 3.24235 1.80656 -0.48079 +C 4.73445 1.77561 -0.31347 +O 5.25349 2.74969 0.59833 +C 5.47171 0.46232 -0.34848 +C 5.63282 1.44376 -1.47323 +H 1.12946 3.60267 -2.15461 +H 3.09787 3.90162 -1.04248 +H 3.21825 2.78414 -2.41889 +H 2.86861 0.84792 -0.86031 +H 2.76442 1.93666 0.49719 +H 5.19227 2.43790 1.51752 +H 4.91339 -0.44537 -0.55119 +H 6.31294 0.32182 0.31911 +H 6.57129 1.98232 -1.55232 +H 5.18531 1.19631 -2.42952 + +19 +-1844.56 +O 2.48725 0.52296 2.57138 +C 3.53235 1.06070 1.76872 +C 2.91176 1.79213 0.58734 +C 3.94598 2.34521 -0.39034 +C 4.82524 3.39335 0.22626 +C 6.23339 3.05989 0.64895 +C 5.99746 3.93176 -0.55183 +H 2.90816 0.09094 3.33427 +H 4.16933 0.23678 1.43131 +H 4.12402 1.73926 2.39093 +H 2.27010 2.60049 0.95939 +H 2.24276 1.10601 0.05284 +H 3.41446 2.79799 -1.23707 +H 4.54536 1.52226 -0.80028 +H 4.26492 4.11296 0.81336 +H 6.61272 2.05905 0.47502 +H 6.61809 3.52786 1.54791 +H 6.22036 4.98951 -0.46308 +H 6.20594 3.51791 -1.53211 + +17 +-1755.5 +C 1.00096 -0.05364 0.00345 +C 2.52000 0.00000 0.00000 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +C 3.86863 3.80842 0.00000 +C 5.34602 4.07605 -0.00582 +C 2.98528 4.81860 0.01139 +H 0.65721 -1.09291 0.00279 +H 0.58495 0.44269 -0.88022 +H 0.58910 0.44019 0.89046 +H 2.89531 -0.53267 -0.88100 +H 2.89939 -0.53419 0.87832 +H 5.92302 3.14619 0.04148 +H 5.63227 4.68521 0.85796 +H 5.63815 4.60141 -0.92098 +H 1.91396 4.63824 0.01767 +H 3.31282 5.85332 0.01368 + +17 +-1715.05 +O 2.48864 -0.71379 -0.73102 +C 2.10837 0.28755 -0.13386 +C 2.97027 1.48679 0.16971 +C 4.37483 1.35535 -0.40689 +C 5.22388 2.53984 -0.04955 +C 6.26465 3.03845 -1.01782 +C 5.03420 3.86026 -0.75019 +H 1.06975 0.35719 0.23294 +H 3.00752 1.60557 1.25800 +H 2.46805 2.36767 -0.24527 +H 4.31623 1.23301 -1.49582 +H 4.85660 0.44957 -0.01840 +H 5.47355 2.55969 1.00618 +H 6.35125 2.55861 -1.98654 +H 7.20806 3.38919 -0.61475 +H 5.14791 4.76568 -0.16473 +H 4.29433 3.93319 -1.53897 + +13 +-1414.02 +O 2.62265 -0.81754 -0.86243 +C 2.17889 0.22975 -0.41174 +C 0.75707 0.41444 -0.23729 +C -0.42686 0.56707 -0.09836 +C 3.07702 1.32697 0.02259 +C 3.92353 2.04406 -1.00499 +C 2.80610 2.77355 -0.31928 +H -1.47801 0.69395 0.01811 +H 3.55919 1.12670 0.97458 +H 3.79724 1.77980 -2.04968 +H 4.94292 2.29367 -0.73378 +H 3.06686 3.52406 0.41877 +H 1.93259 3.02410 -0.91080 + +15 +-1574.87 +O 0.55858 1.21794 1.02006 +C 1.54145 1.16489 0.29159 +C 2.77163 1.91409 0.60713 +C 3.83742 1.85312 -0.20405 +C 5.10879 2.54929 0.01760 +C 5.71729 3.31490 -1.12853 +C 5.13267 4.05522 0.03844 +H 1.55726 0.55969 -0.62985 +H 2.75870 2.50759 1.51333 +H 3.79309 1.23336 -1.09832 +H 5.79563 2.03220 0.68217 +H 5.18754 3.36743 -2.07323 +H 6.79681 3.30108 -1.23084 +H 5.81663 4.53984 0.72688 +H 4.21091 4.60331 -0.12111 + +13 +-1418.45 +O 0.82705 0.36160 -0.03506 +C 2.04005 0.21189 -0.03840 +C 2.93063 1.34419 -0.00131 +C 3.68466 2.27749 0.02548 +C 4.59623 3.38393 0.05357 +C 4.75564 4.21602 -1.19195 +C 4.04633 4.78478 0.00227 +H 2.52733 -0.77528 -0.06985 +H 5.48746 3.23687 0.65722 +H 4.15923 3.97515 -2.06513 +H 5.74543 4.59214 -1.42441 +H 4.55488 5.54915 0.57887 +H 2.97292 4.92483 -0.06407 + +17 +-1702.27 +O 1.11482 0.43408 -0.04437 +C 2.48448 0.05653 -0.10856 +C 2.66658 -0.69082 -1.39465 +C 3.15992 -1.93362 -1.49361 +C 3.31369 1.30440 -0.01132 +C 3.78051 1.81236 1.33154 +C 4.77403 1.23583 0.36101 +H 1.00560 0.91811 0.79033 +H 2.68098 -0.60442 0.74450 +H 2.35979 -0.17181 -2.29905 +H 3.46864 -2.49625 -0.61860 +H 3.25454 -2.41513 -2.46142 +H 3.02636 2.04024 -0.75581 +H 3.55511 1.23449 2.22075 +H 3.79295 2.88468 1.49202 +H 5.45327 1.91738 -0.13925 +H 5.20652 0.26704 0.58440 + +15 +-1542.74 +O 2.87693 -0.91853 -0.52584 +C 2.20690 0.19514 0.04005 +C 1.82905 -0.10034 1.42420 +C 1.51327 -0.35032 2.55665 +C 3.16418 1.34362 0.13768 +C 3.39618 2.24120 -1.05588 +C 2.67450 2.77248 0.15082 +H 3.24317 -0.61359 -1.37129 +H 1.32926 0.43027 -0.57107 +H 1.23833 -0.57997 3.55977 +H 4.03485 1.10256 0.74144 +H 2.81633 2.07981 -1.95753 +H 4.40647 2.59209 -1.23622 +H 3.19620 3.47675 0.78951 +H 1.60933 2.95790 0.06888 + +17 +-1700.36 +O 1.80282 -0.45668 1.04177 +C 2.71549 -0.21584 -0.01603 +C 3.05701 1.23394 0.00034 +C 4.30650 1.72423 0.05906 +C 4.66069 3.14555 0.08552 +C 5.75374 3.63196 -0.83014 +C 4.32715 4.01038 -1.10156 +H 1.60404 -1.40725 1.02780 +H 2.23338 -0.47692 -0.96274 +H 3.59532 -0.85111 0.12466 +H 2.21748 1.92324 -0.03838 +H 5.13931 1.02494 0.11318 +H 4.59921 3.60430 1.06798 +H 6.22589 2.93035 -1.50824 +H 6.42038 4.40096 -0.45672 +H 4.02572 5.03388 -0.90918 +H 3.83788 3.56167 -1.95848 + +17 +-1700.58 +O 2.84170 -0.53382 -1.20045 +C 2.23757 0.09341 -0.07717 +C 2.69170 1.53215 -0.01094 +C 1.79943 2.53271 -0.12140 +C 4.14608 1.75816 0.12452 +C 4.66439 2.71143 1.17300 +C 4.87304 1.23592 1.33749 +H 2.55983 -1.46278 -1.18284 +H 2.52979 -0.44486 0.83042 +H 1.15062 0.01239 -0.18519 +H 0.73878 2.34425 -0.24711 +H 2.11918 3.56999 -0.10595 +H 4.68077 1.72036 -0.82111 +H 3.96459 3.19551 1.84385 +H 5.52246 3.32142 0.91660 +H 5.87294 0.84309 1.19002 +H 4.31491 0.73544 2.11955 + +15 +-1547.4 +O 0.99962 -0.00509 -0.00582 +C 2.42000 0.00000 0.00000 +C 2.90202 1.36117 0.00000 +C 3.29930 2.48307 0.00000 +C 3.93882 3.76518 0.03554 +C 3.76884 4.69665 -1.13384 +C 3.11327 5.01251 0.17947 +H 0.72520 -0.93619 -0.00677 +H 2.76973 -0.53981 -0.88534 +H 2.76242 -0.53731 0.88970 +H 4.91181 3.77419 0.52005 +H 3.13394 4.39053 -1.95677 +H 4.62825 5.28461 -1.43323 +H 3.52684 5.82045 0.77287 +H 2.03561 4.91866 0.24653 + +17 +-1641.43 +O 3.50436 1.43270 2.43439 +C 2.82683 2.43359 1.68847 +C 2.88877 2.10788 0.20117 +C 4.30997 1.97386 -0.35200 +C 5.10976 3.23142 -0.21754 +C 5.86860 3.80442 -1.38630 +O 4.60870 4.34623 -0.96616 +H 3.38962 1.65444 3.37455 +H 3.28266 3.40435 1.90513 +H 1.78326 2.46314 2.01815 +H 2.34147 2.87742 -0.35606 +H 2.37417 1.15437 0.02851 +H 4.24169 1.68288 -1.40718 +H 4.83963 1.16049 0.15667 +H 5.48116 3.41012 0.78298 +H 5.89083 3.25829 -2.32077 +H 6.75572 4.39158 -1.18450 + +15 +-1607.99 +C 1.00014 -0.05472 0.00422 +C 2.52000 0.00000 0.00000 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +C 3.85595 3.77260 0.00000 +C 4.25323 4.89450 0.00000 +C 4.73525 6.25567 0.00000 +H 0.65777 -1.09338 0.00275 +H 0.58537 0.44152 -0.88002 +H 0.58882 0.43952 0.89018 +H 2.89540 -0.53271 -0.88091 +H 2.89930 -0.53413 0.87827 +H 3.94158 6.95478 -0.28090 +H 5.55872 6.38212 -0.70957 +H 5.10009 6.54453 0.99047 + +15 +-1511.5 +O 4.30207 1.19459 2.24290 +C 3.29032 1.67342 1.74052 +C 3.09038 1.89927 0.26211 +C 4.35964 1.70152 -0.55997 +C 5.37230 2.77714 -0.30912 +C 6.08053 3.46710 -1.44561 +O 4.97872 4.07971 -0.76078 +H 2.42405 1.93637 2.37218 +H 2.69584 2.91253 0.13019 +H 2.32138 1.19216 -0.06763 +H 4.08661 1.68697 -1.62222 +H 4.81400 0.72848 -0.33900 +H 5.87611 2.69469 0.64571 +H 5.91161 3.12737 -2.45938 +H 7.06814 3.87213 -1.26320 + +11 +-1205.42 +O 2.26746 -0.78954 -0.98502 +C 2.28778 0.00954 -0.05853 +C 1.40747 -0.14956 1.07578 +C 0.67577 -0.28573 2.01908 +C 3.24692 1.13035 -0.02356 +C 3.30117 2.11228 -1.16647 +O 2.66643 2.44341 0.07411 +H 0.02263 -0.40980 2.85177 +H 4.16634 0.94235 0.51593 +H 2.66769 1.94161 -2.02888 +H 4.24824 2.58721 -1.38899 + +13 +-1368.52 +O 1.17822 -0.54315 -0.40915 +C 2.33076 -0.28150 -0.09379 +C 2.87593 1.08006 -0.25368 +C 4.14024 1.35497 0.09606 +C 4.78707 2.66619 -0.01656 +C 4.55735 3.68692 1.07014 +O 5.83341 3.06522 0.88296 +H 3.01508 -1.04004 0.32224 +H 2.20198 1.82422 -0.66106 +H 4.77269 0.56588 0.49928 +H 4.87393 3.03260 -1.03539 +H 3.99540 3.41016 1.95356 +H 4.46150 4.72703 0.78415 + +11 +-1208.95 +O 0.85302 0.16470 -0.09154 +C 2.06991 0.05852 -0.05251 +C 2.91922 1.22269 -0.02942 +C 3.62899 2.19019 -0.00971 +C 4.47405 3.34392 0.01691 +C 4.64577 4.16978 -1.22978 +O 3.75963 4.57202 -0.17877 +H 2.59087 -0.91158 -0.03434 +H 5.27679 3.35316 0.74468 +H 4.19986 3.82915 -2.15595 +H 5.56344 4.73118 -1.35048 + +15 +-1498.65 +O 1.35704 -0.05669 0.50818 +C 2.63259 -0.08266 -0.12748 +C 2.47559 -0.39494 -1.59433 +C 1.32766 -0.59599 -2.25496 +C 3.37937 1.19514 0.14280 +C 2.70456 2.49068 0.52219 +O 3.30842 1.64181 1.50871 +H 1.53373 0.21345 1.42839 +H 3.19554 -0.90754 0.32624 +H 3.40506 -0.48397 -2.15162 +H 0.36661 -0.53746 -1.75115 +H 1.32545 -0.83489 -3.31256 +H 4.34640 1.23560 -0.34231 +H 1.62202 2.54986 0.49993 +H 3.20833 3.42144 0.29054 + +13 +-1335.75 +O 1.15855 0.31534 -0.04390 +C 2.52076 -0.08752 -0.04309 +C 2.82379 -0.80000 -1.28700 +C 3.06450 -1.39271 -2.30453 +C 3.39414 1.12528 -0.06480 +C 3.70353 1.87680 1.20729 +O 4.65655 0.99089 0.60537 +H 0.98554 0.70720 0.82670 +H 2.70301 -0.72264 0.82988 +H 3.27465 -1.91692 -3.20770 +H 3.34778 1.69498 -0.98503 +H 3.24732 1.56014 2.13625 +H 3.90033 2.93967 1.13875 + +15 +-1494.43 +O 2.13898 -0.68744 1.17557 +C 2.63407 -0.22058 -0.06833 +C 2.98309 1.21834 0.09876 +C 4.19513 1.74026 -0.14954 +C 4.57079 3.14782 0.01177 +C 4.93694 3.64529 1.38741 +O 5.91301 3.53802 0.34547 +H 1.97232 -1.63895 1.07033 +H 1.85079 -0.33341 -0.82392 +H 3.49875 -0.82714 -0.35610 +H 2.18412 1.86374 0.45458 +H 4.99148 1.08456 -0.49679 +H 4.02725 3.82795 -0.63678 +H 5.00103 2.93895 2.20593 +H 4.61639 4.63899 1.67346 + +15 +-1494.26 +O 0.76708 0.02199 -0.39048 +C 2.13044 -0.05393 0.00903 +C 2.78634 1.31043 0.04219 +C 2.12511 2.44783 -0.24361 +C 4.22089 1.29906 0.39413 +C 4.61838 1.68442 1.79827 +O 4.78666 0.34917 1.31366 +H 0.41886 -0.88403 -0.34540 +H 2.65570 -0.70300 -0.69938 +H 2.16610 -0.50978 1.00415 +H 1.07190 2.44001 -0.50888 +H 2.62123 3.41259 -0.22076 +H 4.87061 1.61940 -0.41482 +H 3.84854 1.85144 2.54109 +H 5.50962 2.28695 1.93000 + +13 +-1339.6 +O 1.00079 -0.00502 -0.03444 +C 2.42000 0.00000 0.00000 +C 2.90202 1.36117 0.00000 +C 3.29930 2.48307 0.00000 +C 3.90743 3.77400 0.05929 +C 3.85025 4.68643 -1.13525 +O 2.97897 4.86332 -0.01210 +H 0.72341 -0.93478 -0.00614 +H 2.78717 -0.54654 -0.87403 +H 2.74508 -0.53041 0.90034 +H 4.75020 3.88760 0.73151 +H 3.40973 4.32356 -2.05448 +H 4.65348 5.40057 -1.26693 + +11 +-1259. +O 2.09150 0.76987 0.92987 +C 2.28215 0.05951 -0.05021 +C 2.96859 -1.28345 0.00000 +C 2.03079 -2.38148 0.00000 +C 1.25784 -3.28648 0.00000 +C 1.83565 0.51470 -1.35281 +C 1.46884 0.89870 -2.43045 +H 3.58600 -1.30659 0.90558 +H 3.66265 -1.35626 -0.84519 +H 0.56397 -4.09606 0.00456 +H 1.13849 1.24893 -3.38127 + +17 +-1751.29 +C 1.00095 -0.05354 0.00322 +C 2.52000 0.00000 0.00000 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +C 3.88132 3.84424 0.00000 +C 2.73028 4.79888 -0.13513 +C 2.39921 5.72563 0.77441 +H 0.65713 -1.09280 0.00313 +H 0.58512 0.44228 -0.88085 +H 0.58892 0.44086 0.88985 +H 2.89540 -0.53279 -0.88088 +H 2.89918 -0.53413 0.87845 +H 4.56878 4.00532 -0.83804 +H 4.44855 4.04527 0.91616 +H 2.14006 4.72347 -1.04653 +H 2.95443 5.84235 1.69998 +H 1.55279 6.38581 0.61042 + +13 +-1420.67 +O 1.13567 -0.63242 -0.01431 +C 2.33411 -0.38109 0.01305 +C 2.82472 1.01084 -0.01035 +C 4.13896 1.27258 0.04099 +C 4.70992 2.66042 0.02338 +C 5.57788 2.82227 -1.15004 +C 6.28914 2.96080 -2.10818 +H 3.10083 -1.17190 0.05977 +H 2.06692 1.78322 -0.07438 +H 4.86098 0.46101 0.10828 +H 5.28656 2.81902 0.94149 +H 3.91632 3.41620 0.00683 +H 6.91869 3.08482 -2.95934 + +11 +-1250.61 +O 1.22341 -0.34208 0.71520 +C 2.22404 -0.06583 0.05677 +C 2.96823 1.26102 0.07754 +C 2.62408 2.08024 1.25420 +C 2.34341 2.75491 2.20944 +C 4.42214 1.01505 -0.02807 +C 5.60443 0.82200 -0.11766 +H 2.58886 -0.78936 -0.69440 +H 2.64779 1.79343 -0.82714 +H 2.08881 3.34500 3.05883 +H 6.65589 0.65849 -0.18962 + +11 +-1255.76 +O 0.98127 -0.04330 0.00001 +C 2.20347 -0.02745 0.00000 +C 2.93059 1.21763 0.00000 +C 3.52567 2.24834 0.00000 +C 4.24767 3.49888 0.00000 +C 3.64444 4.81085 0.00000 +C 3.14726 5.89218 0.00000 +H 2.81987 -0.93994 -0.00000 +H 4.92626 3.46736 -0.86488 +H 4.92626 3.46736 0.86488 +H 2.69613 6.85791 0.00000 + +13 +-1419.31 +O 2.65107 0.09399 1.84842 +C 2.29150 1.04327 1.15896 +C 3.06888 1.62672 -0.00574 +C 4.51341 1.22922 0.01446 +C 5.52905 2.10439 0.03384 +C 6.88097 1.66760 0.05200 +C 8.02502 1.30567 0.06620 +H 1.30265 1.50457 1.32666 +H 2.96004 2.71583 0.04353 +H 2.59579 1.28101 -0.93031 +H 4.72119 0.15941 0.02095 +H 5.34920 3.17441 0.03361 +H 9.04015 0.98142 0.08069 + +11 +-1255.13 +O 1.21231 -0.29891 0.72362 +C 2.16944 -0.03626 -0.00021 +C 2.94446 1.25121 0.08255 +C 4.38835 1.00072 0.03460 +C 5.57255 0.80254 -0.00197 +C 7.08217 0.55094 -0.04577 +C 8.26557 0.35449 -0.07738 +H 2.45258 -0.71773 -0.82134 +H 2.67446 1.76822 1.00890 +H 2.63927 1.87729 -0.76203 +H 9.31596 0.18072 -0.10291 + +15 +-1561.87 +O 3.17370 3.07923 1.97819 +C 2.50119 2.76593 1.00200 +C 2.95219 1.82279 -0.08722 +C 4.40702 1.37093 0.03912 +C 5.44402 2.48226 -0.14900 +C 5.36667 3.10420 -1.48067 +C 5.30564 3.62778 -2.55805 +H 1.47432 3.15393 0.88321 +H 2.76874 2.30695 -1.05154 +H 2.29729 0.94559 -0.03313 +H 4.58759 0.58292 -0.70328 +H 4.56198 0.91446 1.02475 +H 6.44330 2.04989 -0.01752 +H 5.33693 3.25000 0.62381 +H 5.25556 4.10182 -3.51243 + +17 +-1704.48 +O 1.42447 -0.04200 0.43613 +C 2.71415 0.27605 -0.08574 +C 2.78635 -0.12458 -1.56921 +C 2.72148 -1.61876 -1.76105 +C 3.67366 -2.35077 -2.35334 +C 2.89678 1.75628 0.09352 +C 3.87834 2.32286 0.80776 +H 1.42460 0.24827 1.36435 +H 3.45797 -0.28580 0.49193 +H 3.70648 0.27175 -2.01706 +H 1.94178 0.31386 -2.11665 +H 1.82288 -2.11136 -1.39215 +H 4.58234 -1.90230 -2.74232 +H 3.55651 -3.42485 -2.46372 +H 2.16395 2.39567 -0.39583 +H 4.63344 1.73095 1.31572 +H 3.94587 3.40340 0.89601 + +15 +-1546.37 +O 0.53428 -0.05850 -0.10541 +C 1.91488 -0.33930 0.12818 +C 2.55295 -0.88394 -1.16066 +C 2.01223 -2.23904 -1.54342 +C 2.75801 -3.34292 -1.67802 +C 2.57952 0.90001 0.56326 +C 3.11421 1.91662 0.92017 +H 0.20341 0.37924 0.69701 +H 1.97280 -1.09039 0.92476 +H 3.64325 -0.93517 -1.04411 +H 2.35067 -0.19884 -1.99426 +H 0.94020 -2.29454 -1.72827 +H 3.83075 -3.33424 -1.51298 +H 2.30257 -4.28619 -1.96478 +H 3.58588 2.82008 1.22984 + +15 +-1548.36 +O 1.11698 -0.33234 0.10315 +C 2.36430 0.23761 -0.29633 +C 2.79291 -0.39984 -1.62647 +C 4.15490 -0.00917 -2.02808 +C 5.26322 0.31283 -2.36011 +C 2.15276 1.72393 -0.39021 +C 2.81242 2.63237 0.34105 +H 0.84043 0.14232 0.90625 +H 3.09656 -0.00591 0.48338 +H 2.07733 -0.14182 -2.41750 +H 2.74148 -1.49200 -1.53184 +H 6.24456 0.60359 -2.65719 +H 1.40995 2.06371 -1.10933 +H 3.56850 2.34480 1.06539 +H 2.61422 3.69297 0.21828 + +13 +-1389.53 +O 0.99110 0.01439 0.06047 +C 2.42000 0.00000 0.00000 +C 2.84270 -0.77552 -1.25497 +C 4.27931 -1.10605 -1.26105 +C 5.44940 -1.37719 -1.27151 +C 2.90202 1.36117 0.00000 +C 3.29930 2.48307 0.00000 +H 0.75220 0.60127 0.79846 +H 2.77018 -0.52686 0.89553 +H 2.58454 -0.20841 -2.15844 +H 2.26283 -1.70567 -1.31481 +H 6.48785 -1.61627 -1.28433 +H 3.65738 3.48694 -0.00641 + +15 +-1583.42 +C 1.00139 -0.05439 0.00366 +C 2.52000 0.00000 0.00000 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +C 3.88132 3.84424 0.00000 +C 3.29840 5.16536 0.00000 +C 2.81795 6.25423 0.00000 +H 0.65700 -1.09332 0.00351 +H 0.58468 0.44176 -0.88057 +H 0.58888 0.44017 0.89045 +H 2.89530 -0.53272 -0.88099 +H 2.89946 -0.53419 0.87831 +H 4.57201 3.87013 -0.85945 +H 4.57201 3.87013 0.85945 +H 2.38474 7.22797 0.00000 + +21 +-2045.98 +C 2.27408 -0.45083 -1.50990 +C 2.45075 0.02538 -0.07762 +C 3.25006 1.32013 -0.03937 +C 2.53783 2.61243 -0.52313 +C 3.28000 3.36234 0.60102 +C 3.35485 2.01139 1.35704 +C 4.61994 1.75180 2.14977 +H 1.71710 -1.39296 -1.53218 +H 3.24384 -0.61525 -1.99215 +H 1.72400 0.28451 -2.10658 +H 2.97483 -0.74752 0.49497 +H 1.46716 0.16059 0.38500 +H 4.23530 1.19291 -0.51412 +H 1.44886 2.60502 -0.39955 +H 2.77667 2.93251 -1.54174 +H 4.25131 3.76526 0.29051 +H 2.71086 4.15267 1.09715 +H 2.46584 1.84465 1.98226 +H 5.51775 1.92189 1.54656 +H 4.64400 0.71750 2.50745 +H 4.66894 2.41079 3.02236 + +17 +-1703.72 +O 1.63818 -0.41440 -1.13357 +C 2.48804 -0.21488 -0.01725 +C 2.87335 1.22488 0.00412 +C 4.14056 1.67355 -0.01966 +C 4.51896 3.12617 -0.01576 +C 5.35739 3.46246 1.18282 +C 6.61445 3.92380 1.12262 +H 1.44521 -1.36549 -1.17043 +H 3.35603 -0.87515 -0.10909 +H 1.93916 -0.47109 0.89436 +H 2.04997 1.93344 0.03370 +H 4.96283 0.96307 -0.06651 +H 3.62768 3.76493 -0.00758 +H 5.05792 3.34789 -0.94427 +H 4.89222 3.32742 2.15768 +H 7.11907 4.08148 0.17455 +H 7.16507 4.15369 2.02925 + +15 +-1547.18 +O 1.36422 -0.35252 -0.92001 +C 2.47025 -0.28321 -0.03578 +C 2.83634 1.15414 0.11392 +C 4.05326 1.66044 -0.14818 +C 4.41151 3.11075 -0.00696 +C 5.50479 3.25966 0.96403 +C 6.39855 3.38747 1.75540 +H 1.15813 -1.29490 -1.03412 +H 3.29067 -0.87975 -0.44682 +H 2.17515 -0.69929 0.93214 +H 2.03986 1.80966 0.45852 +H 4.84355 1.00281 -0.50481 +H 3.54708 3.70398 0.31220 +H 4.72361 3.49601 -0.98403 +H 7.19143 3.49950 2.45900 + +17 +-1703.41 +O 0.70801 -0.08211 -0.12092 +C 2.12998 -0.03276 -0.09877 +C 2.62996 1.38829 0.01336 +C 1.82462 2.45468 0.17343 +C 4.12901 1.55903 -0.10653 +C 4.87003 0.90078 1.02329 +C 5.77225 -0.07662 0.86656 +H 0.46673 -1.02222 -0.14658 +H 2.49646 -0.48821 -1.02351 +H 2.47338 -0.62486 0.75430 +H 0.74643 2.34086 0.24378 +H 2.21437 3.46509 0.23525 +H 4.39866 2.62255 -0.10961 +H 4.45506 1.16080 -1.07570 +H 4.65093 1.26303 2.02638 +H 6.03066 -0.46490 -0.11404 +H 6.27770 -0.50810 1.72539 + +15 +-1546.75 +O 3.11483 -0.71647 0.95895 +C 2.46558 -0.01040 -0.08778 +C 2.73135 1.45635 0.08977 +C 1.74517 2.32855 0.36908 +C 4.16874 1.89938 -0.04183 +C 4.51938 2.08235 -1.45967 +C 4.80873 2.24857 -2.61303 +H 2.89803 -1.65548 0.83625 +H 1.39518 -0.23802 -0.04172 +H 2.84913 -0.36425 -1.04999 +H 0.71353 2.00791 0.47451 +H 1.94742 3.38781 0.49749 +H 4.84026 1.17188 0.42765 +H 4.32660 2.84392 0.49375 +H 5.06379 2.40517 -3.63569 + +17 +-1700.43 +O 2.80086 -0.46943 -0.91928 +C 2.86730 -0.21705 0.48470 +C 3.43966 1.18992 0.76216 +C 3.19319 1.56261 2.20849 +C 2.48537 2.62921 2.60449 +C 4.90313 1.25595 0.35764 +C 5.96026 1.61143 1.10097 +H 2.46576 -1.37607 -1.02584 +H 3.48394 -0.99649 0.94762 +H 1.84866 -0.30344 0.87902 +H 2.91358 1.90013 0.10864 +H 3.62369 0.90967 2.96543 +H 2.03842 3.31400 1.88984 +H 2.34570 2.84379 3.65934 +H 5.08794 0.98892 -0.68367 +H 5.87140 1.90853 2.14033 +H 6.95693 1.61994 0.66972 + +15 +-1543.28 +O 2.70080 -0.77044 1.10234 +C 2.36230 -0.00323 -0.05485 +C 2.92739 1.43282 0.00000 +C 2.42245 2.18052 1.21222 +C 1.69837 3.30713 1.17216 +C 4.37139 1.43282 0.00000 +C 5.56155 1.43282 0.00000 +H 2.36887 -1.67166 0.95325 +H 1.26945 0.02348 -0.12802 +H 2.75137 -0.53132 -0.93297 +H 2.58217 1.94647 -0.90723 +H 2.67177 1.74824 2.18192 +H 1.42331 3.77943 0.23462 +H 1.37095 3.78548 2.09050 +H 6.62687 1.43193 0.01043 + +13 +-1384.79 +O 1.02428 -0.06213 -0.39795 +C 2.39163 -0.01331 0.01816 +C 2.92739 1.43282 0.00000 +C 2.37514 2.19868 1.14189 +C 1.92625 2.82367 2.06371 +C 4.37139 1.43282 0.00000 +C 5.56155 1.43282 0.00000 +H 0.72843 -0.98241 -0.29066 +H 2.95741 -0.64549 -0.67625 +H 2.46502 -0.45691 1.01854 +H 2.56986 1.91534 -0.91922 +H 1.52534 3.38030 2.87969 +H 6.62738 1.44058 0.00305 + +15 +-1547.63 +O 1.01297 -0.00854 -0.19191 +C 2.42000 0.00000 0.00000 +C 2.90202 1.36117 0.00000 +C 3.29930 2.48307 0.00000 +C 3.78132 3.84424 0.00000 +C 2.62933 4.80109 -0.10077 +C 2.33996 5.74419 0.80509 +H 0.73391 -0.93769 -0.16072 +H 2.88043 -0.57974 -0.80579 +H 2.64129 -0.49402 0.95106 +H 4.44869 4.01071 -0.85317 +H 4.37022 4.03778 0.90400 +H 1.99644 4.70917 -0.98270 +H 2.93515 5.87675 1.70307 +H 1.48634 6.40214 0.66740 + +13 +-1389.28 +O 1.00004 -0.00362 -0.00291 +C 2.42000 0.00000 0.00000 +C 2.90202 1.36117 0.00000 +C 3.29930 2.48307 0.00000 +C 3.78132 3.84424 0.00000 +C 2.72014 4.85699 -0.08292 +C 1.86409 5.69772 -0.15000 +H 0.72400 -0.93414 -0.00571 +H 2.76774 -0.53923 -0.88644 +H 2.76396 -0.53801 0.88867 +H 4.47172 3.98694 -0.84002 +H 4.36970 4.02308 0.90800 +H 1.10438 6.44428 -0.20920 + +17 +-1709.94 +O 1.12412 1.75937 -0.23409 +C 1.91085 2.05142 0.91648 +C 3.18338 2.79555 0.51363 +C 4.12198 1.91570 -0.26877 +C 5.35135 1.57184 0.14188 +C 6.22039 0.72297 -0.63669 +C 7.44056 0.35654 -0.22846 +H 0.37646 1.21449 0.06515 +H 2.14532 1.11444 1.43281 +H 1.30959 2.67789 1.58282 +H 3.67704 3.17601 1.41545 +H 2.92654 3.65820 -0.11248 +H 3.73997 1.55804 -1.22374 +H 5.72590 1.93374 1.09720 +H 5.85597 0.36927 -1.59920 +H 7.85376 0.67817 0.72194 +H 8.05795 -0.28443 -0.84992 + +21 +-2049.8 +C 1.15462 3.37460 -1.22191 +C 2.38179 2.47695 -1.20933 +C 3.20080 2.66874 0.06738 +C 4.41015 1.77681 0.07714 +C 5.67285 2.22778 0.13192 +C 6.88093 1.33567 0.15077 +C 7.78459 1.60064 -1.04251 +H 0.57914 3.21754 -2.13997 +H 1.44012 4.43095 -1.17702 +H 0.50080 3.15875 -0.37026 +H 2.99791 2.69992 -2.08833 +H 2.06112 1.43218 -1.29739 +H 2.58600 2.42877 0.94323 +H 3.49435 3.72130 0.16332 +H 4.22140 0.70522 0.04561 +H 5.86115 3.29903 0.17479 +H 6.58899 0.27923 0.15427 +H 7.43773 1.51724 1.07689 +H 7.26012 1.41438 -1.98627 +H 8.66040 0.94461 -1.00686 +H 8.14009 2.63714 -1.04915 + +15 +-1551.72 +O 2.53734 -0.53177 -1.46837 +C 2.28235 -0.14481 -0.12192 +C 2.91969 1.21406 0.16632 +C 4.42263 1.13889 0.18827 +C 5.17689 1.45915 1.24910 +C 6.59323 1.37329 1.20097 +C 7.79103 1.30382 1.16176 +H 2.16252 -1.42156 -1.58413 +H 2.67070 -0.91824 0.54930 +H 1.19721 -0.08021 0.00771 +H 2.54239 1.58929 1.12477 +H 2.62773 1.93149 -0.60965 +H 4.89514 0.80740 -0.73564 +H 4.72319 1.79676 2.17587 +H 8.85372 1.24262 1.12213 + +17 +-1708.02 +O 1.17044 0.97668 1.08587 +C 2.57369 1.17315 1.23105 +C 3.22843 1.18289 -0.14919 +C 4.72464 1.40742 -0.08490 +C 5.56638 0.36081 -0.15573 +C 5.26931 2.75339 0.02129 +C 4.57378 3.89630 0.07853 +H 0.79452 0.95848 1.98254 +H 2.97218 0.35693 1.84271 +H 2.73386 2.11763 1.75964 +H 2.74505 1.92547 -0.79664 +H 3.00896 0.22511 -0.64190 +H 5.19553 -0.65605 -0.24638 +H 6.64497 0.48034 -0.12527 +H 6.35620 2.83307 0.04981 +H 3.49063 3.93579 0.05006 +H 5.09391 4.84732 0.14875 + +15 +-1550.55 +O 0.96779 0.35970 -0.19849 +C 2.30109 -0.13958 -0.24392 +C 3.27989 1.01680 -0.05078 +C 4.72023 0.56478 -0.02351 +C 5.47987 0.68452 1.07690 +C 5.30611 0.02189 -1.20628 +C 5.79244 -0.43694 -2.20399 +H 0.37749 -0.39800 -0.35194 +H 2.44986 -0.62743 -1.21271 +H 2.41519 -0.88621 0.54898 +H 3.01969 1.55027 0.87330 +H 3.13892 1.75412 -0.85214 +H 5.08400 1.10440 1.99607 +H 6.51978 0.37067 1.08778 +H 6.22507 -0.84201 -3.08869 + +15 +-1554.71 +O 0.93961 0.06697 0.01517 +C 2.36328 0.01640 0.01586 +C 2.92739 1.43282 0.00000 +C 4.37139 1.43282 0.00000 +C 5.56155 1.43282 0.00000 +C 6.96755 1.43282 0.00000 +C 7.66877 2.57150 0.00044 +H 0.62366 -0.85317 0.02549 +H 2.68908 -0.54539 -0.86674 +H 2.68894 -0.52544 0.91088 +H 2.54242 1.98402 0.86640 +H 2.54243 1.96448 -0.87853 +H 7.48311 0.47717 -0.00040 +H 7.18166 3.54187 0.00082 +H 8.75329 2.55344 0.00041 + +13 +-1388.68 +O 0.93962 0.06869 0.01488 +C 2.36250 0.01612 0.01545 +C 2.92739 1.43282 0.00000 +C 4.37139 1.43282 0.00000 +C 5.56155 1.43282 0.00000 +C 7.09343 1.43142 0.00001 +C 8.29326 1.43063 0.00002 +H 0.62182 -0.85081 0.02490 +H 2.68811 -0.54515 -0.86734 +H 2.68811 -0.52577 0.91027 +H 2.54247 1.98384 0.86655 +H 2.54247 1.96481 -0.87836 +H 9.35819 1.43130 0.00001 + +19 +-1847.41 +O 0.99315 -0.36545 -0.20064 +C 2.38124 -0.21800 0.06596 +C 2.75078 1.25291 -0.05713 +C 4.23561 1.48568 0.21275 +C 4.59757 2.96657 0.08285 +C 6.05992 3.19490 0.33733 +C 6.53828 3.97242 1.31668 +H 0.78474 -1.31140 -0.11361 +H 2.94010 -0.82382 -0.65488 +H 2.58319 -0.58929 1.07607 +H 2.14145 1.83967 0.64108 +H 2.48660 1.61089 -1.05968 +H 4.83312 0.89365 -0.49307 +H 4.48580 1.12948 1.22079 +H 3.98699 3.55731 0.77641 +H 4.36253 3.31854 -0.92849 +H 6.76050 2.70062 -0.33269 +H 5.88062 4.49341 2.00569 +H 7.60791 4.10593 1.44763 + +17 +-1692.03 +O 0.90630 0.05038 -0.00387 +C 2.32566 -0.00714 0.01459 +C 2.87332 1.41267 -0.00906 +C 4.39982 1.42745 0.00731 +C 4.94302 2.85586 -0.00770 +C 6.41345 2.86031 0.00190 +C 7.61412 2.86608 0.00912 +H 0.58342 -0.86686 0.01278 +H 2.66315 -0.57125 -0.86073 +H 2.64138 -0.53278 0.92138 +H 2.47834 1.96846 0.85059 +H 2.49795 1.93203 -0.89979 +H 4.78205 0.87564 -0.86116 +H 4.76353 0.90173 0.89958 +H 4.57011 3.40507 0.86474 +H 4.58176 3.38261 -0.89847 +H 8.67969 2.87196 0.01528 + +19 +-1792.46 +O 2.32225 -0.12102 -1.18715 +C 1.97597 0.54221 0.02085 +C 2.61127 1.92695 0.05185 +C 4.14126 1.86173 0.04732 +C 4.75552 3.25954 0.09988 +C 6.27747 3.20506 0.07687 +O 6.80567 4.52330 0.14375 +H 1.88738 -0.99063 -1.16959 +H 2.31558 -0.06469 0.86648 +H 0.88571 0.62904 0.06557 +H 2.26653 2.45952 0.94489 +H 2.27914 2.49555 -0.82470 +H 4.49108 1.34571 -0.85481 +H 4.48625 1.27689 0.90868 +H 4.42457 3.78649 1.00374 +H 4.39952 3.86159 -0.74562 +H 6.64587 2.72966 -0.83770 +H 6.66033 2.64428 0.93403 +H 6.48565 5.00495 -0.63754 + +13 +-1390.93 +O 2.12629 0.71148 -0.42475 +C 2.42158 1.88247 -0.64382 +C 3.73177 2.53998 -0.25270 +C 4.73920 1.54505 0.24422 +C 5.98515 1.44433 -0.24067 +C 6.91799 0.42929 0.28764 +O 8.07280 0.36015 -0.11375 +H 1.69315 2.55780 -1.12709 +H 3.51469 3.27176 0.53191 +H 4.10398 3.07837 -1.13153 +H 4.40001 0.87492 1.03418 +H 6.37413 2.08398 -1.02460 +H 6.51949 -0.25152 1.05947 + +11 +-1229.43 +O 1.27638 -0.40975 0.51296 +C 2.19052 0.03781 -0.17432 +C 2.99709 1.25077 0.20306 +C 4.43632 0.97606 0.11621 +C 5.61848 0.77114 0.04302 +C 7.03948 0.53834 -0.04831 +O 7.73080 1.19170 -0.81546 +H 2.42276 -0.40831 -1.15717 +H 2.72515 1.55562 1.21821 +H 2.72072 2.05981 -0.48157 +H 7.43917 -0.25249 0.60559 + +21 +-2051.87 +C 0.85797 1.02773 -1.31742 +C 2.37867 1.04364 -1.29339 +C 2.91316 1.66726 -0.00258 +C 4.41688 1.66810 0.01264 +C 5.25239 2.72460 0.03109 +C 4.83638 4.16954 0.02845 +C 6.74556 2.51733 0.05192 +H 0.49887 0.57185 -2.24503 +H 0.45497 2.04342 -1.25980 +H 0.45888 0.45036 -0.47794 +H 2.74518 1.60520 -2.16223 +H 2.74814 0.01534 -1.39626 +H 2.56404 1.08412 0.85808 +H 2.49702 2.67000 0.11872 +H 4.85490 0.66840 0.01924 +H 3.75548 4.31593 -0.01798 +H 5.26882 4.68333 -0.83724 +H 5.19608 4.66493 0.93655 +H 7.01930 1.45711 0.04732 +H 7.17805 2.96836 0.95139 +H 7.20511 2.98195 -0.82642 + +15 +-1530.6 +O 1.53944 -0.36406 -1.23072 +C 2.11772 0.10004 -0.25292 +C 2.79278 1.44517 -0.25774 +C 4.27159 1.29006 0.08857 +C 5.01441 2.62275 0.09111 +C 4.67094 3.50182 1.27157 +O 3.91489 3.17630 2.18015 +H 2.14584 -0.44966 0.70347 +H 2.27067 2.07621 0.46775 +H 2.67395 1.89643 -1.24882 +H 4.74051 0.62786 -0.65016 +H 4.37872 0.79197 1.06031 +H 4.80858 3.18580 -0.82488 +H 6.09319 2.43934 0.13898 +H 5.16829 4.48752 1.28055 + +15 +-1519.52 +O 0.30735 -0.54034 0.13758 +C 1.64973 -0.93233 0.41742 +C 2.38805 -1.23621 -0.89035 +C 1.86867 -2.47862 -1.56532 +C 2.64035 -3.47656 -2.01434 +C 2.37381 0.17876 1.16430 +O 1.79352 1.16535 1.61571 +H 0.08062 0.15667 0.78668 +H 1.62626 -1.80797 1.07361 +H 3.46481 -1.33397 -0.70133 +H 2.25712 -0.39872 -1.58739 +H 0.78914 -2.54214 -1.70089 +H 3.72201 -3.45545 -1.92400 +H 2.19666 -4.33917 -2.50381 +H 3.45059 0.01844 1.34632 + +13 +-1363.72 +O 1.17343 -0.01610 0.42993 +C 2.53384 0.05958 -0.00011 +C 2.61808 -0.37817 -1.46018 +C 4.00619 -0.58030 -1.90517 +C 5.13732 -0.74187 -2.27656 +C 3.05472 1.47975 0.17093 +O 2.41675 2.34944 0.76298 +H 1.03294 0.74125 1.03542 +H 3.12827 -0.59407 0.64761 +H 2.12636 0.36301 -2.10248 +H 2.05421 -1.31010 -1.59344 +H 6.13701 -0.88946 -2.61601 +H 4.07430 1.67625 -0.20098 + +15 +-1517.47 +O 2.19777 -1.31042 -0.83701 +C 3.38711 -0.73712 -0.31726 +C 3.04127 0.61367 0.21090 +C 3.73613 1.73157 -0.05712 +C 3.39166 3.08509 0.48682 +C 4.48616 3.64389 1.37745 +O 5.59196 3.14149 1.55043 +H 2.43273 -2.20135 -1.14545 +H 4.13436 -0.69248 -1.11602 +H 3.75886 -1.37386 0.49120 +H 2.16843 0.65639 0.85749 +H 4.61627 1.67998 -0.69617 +H 2.47097 3.05486 1.07958 +H 3.23977 3.78840 -0.33830 +H 4.23206 4.60004 1.86799 + +15 +-1517.02 +O 2.87229 -0.59157 1.03263 +C 2.21582 0.03105 -0.05945 +C 2.58651 1.48620 -0.07401 +C 1.65652 2.45815 -0.07801 +C 4.05938 1.80691 -0.13146 +C 4.62430 1.96065 1.26242 +O 5.33731 2.90543 1.59518 +H 2.55451 -1.51067 1.05940 +H 1.13662 -0.11557 0.05410 +H 2.53793 -0.45256 -0.98736 +H 0.59414 2.23465 -0.04837 +H 1.93489 3.50860 -0.09941 +H 4.23250 2.73990 -0.68055 +H 4.61294 1.01654 -0.64875 +H 4.43760 1.13149 1.96423 + +15 +-1514.31 +O 3.80749 -1.22979 0.90149 +C 2.88351 -0.41594 0.18076 +C 3.29743 1.05747 0.20983 +C 3.37541 1.63150 1.60377 +C 2.88828 2.83061 1.95067 +C 4.65113 1.21776 -0.44995 +O 4.89281 2.07893 -1.29460 +H 3.45018 -2.13611 0.90258 +H 1.89253 -0.54550 0.62914 +H 2.85036 -0.78451 -0.85048 +H 2.57249 1.62405 -0.38836 +H 3.86481 1.02256 2.36262 +H 2.40872 3.48441 1.22903 +H 2.98024 3.19344 2.97031 +H 5.44832 0.53804 -0.10106 + +13 +-1361.25 +O 1.06840 -0.01742 -0.43491 +C 2.42000 0.00000 0.00000 +C 2.90202 1.36117 0.00000 +C 3.29930 2.48307 0.00000 +C 3.78132 3.84424 0.00000 +C 2.65027 4.82321 -0.17498 +O 2.58026 5.89039 0.42877 +H 0.77129 -0.94051 -0.38200 +H 3.00821 -0.62713 -0.67669 +H 2.46661 -0.43346 1.00369 +H 4.48156 4.00239 -0.82657 +H 4.30113 4.07513 0.93534 +H 1.92161 4.58256 -0.96958 + +17 +-1649.99 +O 2.51734 -0.71374 0.53323 +C 2.32936 0.62411 0.98793 +C 2.90122 1.61283 -0.02741 +C 4.40353 1.54015 -0.09958 +C 5.22318 2.56706 0.17733 +C 6.71327 2.49531 0.10311 +O 7.15700 3.45445 -0.84267 +H 2.17130 -1.29980 1.22826 +H 2.80851 0.73514 1.96694 +H 1.25299 0.79048 1.10316 +H 2.57920 2.62510 0.23957 +H 2.50362 1.38928 -1.02406 +H 4.81537 0.57950 -0.40460 +H 4.81210 3.52587 0.48225 +H 7.07339 1.50807 -0.20336 +H 7.15280 2.73646 1.07531 +H 6.68296 3.26468 -1.67051 + +15 +-1523.62 +O 2.49975 -0.88311 -1.04873 +C 2.21862 -0.05574 0.07637 +C 2.94588 1.28157 -0.06342 +C 4.44148 1.12593 0.03382 +C 5.20075 1.77567 0.92627 +C 6.66259 1.57309 0.95337 +O 7.37108 2.16379 1.76000 +H 2.00364 -1.71061 -0.92424 +H 2.52245 -0.58319 0.98689 +H 1.13721 0.11165 0.11027 +H 2.58121 1.96934 0.70795 +H 2.71680 1.72322 -1.04019 +H 4.88929 0.44229 -0.68634 +H 4.79994 2.47065 1.65514 +H 7.07442 0.86580 0.21465 + +17 +-1650.61 +O 2.79355 2.56794 2.05817 +C 2.59121 1.27314 1.49208 +C 3.11969 1.22727 0.05849 +C 4.63201 1.28744 -0.03221 +C 5.36635 0.17374 -0.18907 +C 5.26860 2.65411 -0.01386 +O 5.29615 3.16591 1.30612 +H 2.43588 2.53020 2.96497 +H 1.51413 1.07427 1.49398 +H 3.08602 0.52977 2.12464 +H 2.69498 2.05346 -0.52497 +H 2.76368 0.30167 -0.41094 +H 4.91223 -0.81184 -0.22361 +H 6.44911 0.21821 -0.26790 +H 4.72108 3.35072 -0.65732 +H 6.30051 2.62136 -0.38117 +H 4.37582 3.11360 1.63959 + +19 +-1909.98 +C 0.88105 -0.10045 -0.01998 +C 2.39789 -0.08410 0.08920 +C 2.95626 1.32636 -0.10206 +C 4.45572 1.33729 -0.00673 +C 5.13657 2.01171 0.93162 +C 6.57786 2.01548 1.00065 +C 7.26035 2.68478 1.93602 +H 0.50187 -1.11727 0.12145 +H 0.55513 0.24998 -1.00441 +H 0.42605 0.54078 0.74156 +H 2.81829 -0.76171 -0.66401 +H 2.69088 -0.47388 1.07177 +H 2.51467 2.00145 0.64120 +H 2.66902 1.70940 -1.08864 +H 4.98927 0.76470 -0.76273 +H 4.59753 2.58610 1.68247 +H 7.12535 1.44508 0.25275 +H 6.76596 3.26948 2.70564 +H 8.34547 2.65961 1.94966 + +15 +-1522.87 +O 2.49487 -1.25437 0.88284 +C 2.35258 -0.25438 -0.12261 +C 3.37631 0.85765 0.10241 +C 4.77993 0.43144 -0.24271 +C 5.72021 0.13048 0.66515 +C 5.14699 0.37018 -1.68091 +O 4.35075 0.63371 -2.57436 +H 1.84284 -1.94764 0.68346 +H 1.34081 0.15533 -0.04263 +H 2.46102 -0.72464 -1.10490 +H 3.33673 1.17935 1.15045 +H 3.10750 1.73077 -0.50345 +H 5.48970 0.15666 1.72758 +H 6.72736 -0.16940 0.39186 +H 6.18532 0.07302 -1.90240 + +15 +-1495.54 +O 0.93824 0.07107 0.03567 +C 2.36036 0.01764 0.05300 +C 2.92739 1.43282 0.00000 +C 4.37139 1.43282 0.00000 +C 5.56155 1.43282 0.00000 +C 7.00555 1.43282 0.00000 +O 7.49461 2.76629 0.05414 +H 0.61911 -0.84673 0.08038 +H 2.69425 -0.57041 -0.80892 +H 2.67679 -0.49666 0.96699 +H 2.54234 2.00705 0.85128 +H 2.54335 1.94175 -0.89230 +H 7.40433 0.96033 -0.90277 +H 7.40346 0.89345 0.86436 +H 7.00307 3.26983 -0.61711 + +13 +-1363.75 +O 0.93619 0.07411 0.01389 +C 2.35833 0.01760 0.01498 +C 2.92739 1.43282 0.00000 +C 4.37139 1.43282 0.00000 +C 5.56155 1.43282 0.00000 +C 7.00407 1.43847 -0.00010 +O 7.62985 2.48847 0.00961 +H 0.61304 -0.84350 0.02418 +H 2.68298 -0.54430 -0.86775 +H 2.68243 -0.52525 0.90975 +H 2.54316 1.98440 0.86655 +H 2.54319 1.96594 -0.87804 +H 7.48498 0.44763 -0.00934 + +17 +-1662.19 +O 0.90226 0.15663 0.05886 +C 2.31841 0.06677 -0.01471 +C 2.90051 1.47256 0.03611 +C 4.42436 1.45329 -0.04037 +C 5.00161 2.86435 0.00418 +C 6.50922 2.87298 -0.07612 +O 7.20917 1.86839 -0.14926 +H 0.55807 -0.75246 0.02495 +H 2.58781 -0.43434 -0.94989 +H 2.67396 -0.53445 0.82806 +H 2.57240 1.96834 0.95853 +H 2.48562 2.06720 -0.78730 +H 4.74138 0.95427 -0.96446 +H 4.82819 0.86277 0.79131 +H 4.71812 3.36621 0.93561 +H 4.62396 3.45940 -0.83412 +H 6.97071 3.87589 -0.06237 + +11 +-1222.68 +O 1.65816 -0.70575 0.87150 +C 2.36572 -0.20752 0.00014 +C 3.00887 1.15097 0.09797 +C 2.59963 1.88210 1.34982 +O 2.22780 3.05443 1.35497 +C 4.47548 1.01736 0.03575 +C 5.67249 0.91069 -0.01768 +H 2.55482 -0.75349 -0.94113 +H 2.65134 1.73216 -0.76016 +H 2.71043 1.32535 2.29731 +H 6.73381 0.82287 -0.06202 + +11 +-1229.19 +O 0.99750 0.36034 -1.06985 +C 1.94228 -0.03162 -0.38936 +C 3.07042 0.86524 0.01544 +C 4.38073 0.14540 0.10992 +O 4.52555 -1.05917 -0.05812 +C 5.52944 0.95605 0.46118 +C 6.47956 1.62687 0.76290 +H 1.93033 -1.04146 0.05549 +H 2.82943 1.28139 0.99797 +H 3.15699 1.67448 -0.71859 +H 7.32901 2.21071 1.03145 + +15 +-1517.69 +O 0.98259 -0.00669 0.15611 +C 2.39339 0.01522 -0.04570 +C 2.71463 -0.66544 -1.36818 +C 2.37981 -2.12687 -1.26207 +O 3.20278 -3.02010 -1.45142 +C 2.80786 1.45724 -0.05978 +C 3.68030 2.00691 0.79529 +H 0.80653 0.52068 0.95634 +H 2.85643 -0.52686 0.78763 +H 3.77678 -0.56773 -1.61803 +H 2.11846 -0.25555 -2.19121 +H 1.32587 -2.36693 -1.03703 +H 2.35259 2.08758 -0.82216 +H 4.16548 1.42786 1.57502 +H 3.93169 3.06181 0.72707 + +13 +-1358.73 +O 1.06961 -0.01031 0.46504 +C 2.42000 0.00000 0.00000 +C 2.45010 -0.59749 -1.39776 +C 2.10317 -2.05740 -1.31125 +O 2.87276 -2.95018 -1.65247 +C 2.90202 1.36117 0.00000 +C 3.29930 2.48307 0.00000 +H 1.05186 0.51700 1.28392 +H 3.00650 -0.61549 0.69171 +H 3.44172 -0.50059 -1.85393 +H 1.71568 -0.12463 -2.05895 +H 1.09225 -2.29282 -0.93599 +H 3.65459 3.48828 -0.00411 + +15 +-1503. +O 5.02626 -1.04132 -0.58053 +C 3.65471 -1.25399 -0.28662 +C 2.91822 0.04084 -0.18311 +C 3.44388 1.26114 -0.34403 +O 2.68246 2.39677 -0.22971 +C 3.27746 3.61998 -0.40127 +C 2.58596 4.75766 -0.31094 +H 5.43999 -1.91982 -0.62851 +H 3.58110 -1.79837 0.65980 +H 3.21806 -1.86540 -1.08243 +H 1.85837 -0.03485 0.04519 +H 4.48908 1.42021 -0.57293 +H 4.33733 3.59992 -0.61273 +H 1.52247 4.74634 -0.09748 +H 3.07119 5.71712 -0.44913 + +15 +-1502.54 +O -0.25396 -0.49882 -0.29849 +C 1.14153 -0.32312 -0.08273 +C 1.60490 1.06576 -0.44689 +C 0.79446 2.02991 -0.91933 +O 2.98154 1.21383 -0.32304 +C 3.53175 2.40550 0.07585 +C 4.85044 2.60996 0.06328 +H -0.44808 -1.42874 -0.09525 +H 1.67595 -1.06000 -0.69121 +H 1.35111 -0.51797 0.97378 +H -0.27180 1.85599 -1.02961 +H 1.16587 2.99920 -1.23021 +H 2.82960 3.15098 0.42131 +H 5.53056 1.83535 -0.27533 +H 5.27114 3.55462 0.38894 + +17 +-1751.92 +C 0.97631 -0.20618 0.08676 +C 2.49348 -0.10645 0.05963 +C 2.95715 1.34706 -0.03929 +C 4.45595 1.43826 -0.05887 +C 5.15969 1.93684 -1.08468 +C 6.57823 1.99712 -1.04775 +C 7.77722 2.04702 -1.02088 +H 0.66684 -1.25368 0.15707 +H 0.53899 0.21671 -0.82331 +H 0.56334 0.32873 0.94792 +H 2.87502 -0.68119 -0.79313 +H 2.89874 -0.57045 0.96716 +H 2.58567 1.91580 0.82155 +H 2.52821 1.81125 -0.93583 +H 4.97604 1.07762 0.82706 +H 4.66200 2.30576 -1.97652 +H 8.84120 2.08927 -0.99574 + +13 +-1356.74 +O 2.69801 -0.61863 1.31544 +C 2.34458 0.02143 0.08812 +C 2.92739 1.43282 0.00000 +C 2.38213 2.24524 1.14945 +O 1.46651 3.05663 1.02371 +C 4.37139 1.43282 0.00000 +C 5.56155 1.43282 0.00000 +H 2.36287 -1.53219 1.26913 +H 1.25021 0.05372 0.03658 +H 2.71147 -0.60109 -0.73615 +H 2.56949 1.89636 -0.92760 +H 2.80662 2.02562 2.14477 +H 6.62772 1.43108 0.00293 + +17 +-1648.69 +O 0.82275 0.17771 0.06410 +C 2.21909 -0.08722 0.20007 +C 2.99839 1.22263 0.41378 +C 2.47093 1.99431 1.63717 +O 1.15049 2.48571 1.41892 +C 4.47498 0.93372 0.55861 +C 5.41361 1.39947 -0.27586 +H 0.39968 -0.66863 -0.17195 +H 2.56062 -0.59177 -0.71085 +H 2.35284 -0.77062 1.04592 +H 2.81716 1.85346 -0.46739 +H 3.10505 2.86023 1.85378 +H 2.45517 1.35984 2.53119 +H 0.66434 1.77043 0.95448 +H 4.78153 0.31422 1.39931 +H 5.16430 2.02811 -1.12488 +H 6.46295 1.16417 -0.12000 + +15 +-1490.92 +O 2.58233 -0.85790 0.80343 +C 2.37958 0.02866 -0.29522 +C 2.92739 1.43282 0.00000 +C 2.37933 1.96728 1.33265 +O 2.63292 3.36729 1.46494 +C 4.37139 1.43282 0.00000 +C 5.56155 1.43282 0.00000 +H 2.32842 -1.74831 0.50371 +H 1.30110 0.07925 -0.48167 +H 2.85959 -0.40298 -1.18137 +H 2.59426 2.10082 -0.80513 +H 2.81647 1.45813 2.19848 +H 1.29317 1.83767 1.37606 +H 3.60041 3.47385 1.50022 +H 6.62749 1.42601 0.00144 + +15 +-1524.76 +O 0.58738 0.10357 0.90456 +C 1.87349 -0.34075 0.48409 +C 2.75478 0.87110 0.23568 +C 4.13823 0.46358 -0.22099 +O 4.46923 -0.71200 -0.37059 +C 5.15278 1.51795 -0.50681 +C 4.94899 2.83452 -0.38594 +H 0.05012 -0.69456 1.05204 +H 1.75449 -0.93646 -0.42710 +H 2.29357 -0.98010 1.26777 +H 2.83366 1.45662 1.15862 +H 2.29249 1.50563 -0.52894 +H 6.11479 1.13575 -0.83565 +H 4.00722 3.26391 -0.06126 +H 5.74975 3.53153 -0.61703 + +13 +-1363.76 +O 1.08827 -0.02228 -0.67784 +C 2.37191 -0.18320 -0.08500 +C 3.14844 1.11107 -0.23852 +C 4.52008 0.99765 0.37180 +O 4.95571 -0.00126 0.92889 +C 5.35409 2.17756 0.27323 +C 6.04876 3.15429 0.19312 +H 0.61590 -0.86565 -0.56274 +H 2.88416 -1.01263 -0.58389 +H 2.23772 -0.44034 0.97111 +H 2.60486 1.93151 0.24415 +H 3.24517 1.36354 -1.30094 +H 6.67230 4.01576 0.12688 + +17 +-1649.25 +O 0.89336 0.52927 -0.62716 +C 2.25792 0.36530 -0.25480 +C 2.97457 1.69681 -0.43322 +C 4.44202 1.61812 -0.00832 +O 5.10782 0.62213 -0.77762 +C 5.12750 2.95323 -0.15936 +C 6.24671 3.21794 -0.84827 +H 0.46990 -0.34255 -0.54042 +H 2.69514 -0.41126 -0.89043 +H 2.29410 0.03604 0.78864 +H 2.44870 2.47202 0.13827 +H 2.89654 1.99213 -1.48781 +H 4.50512 1.31563 1.04317 +H 5.08234 0.91987 -1.70335 +H 4.65431 3.77819 0.37240 +H 6.79691 2.44621 -1.37933 +H 6.65385 4.22345 -0.87636 + +15 +-1490.91 +O 0.93576 -0.01604 0.05635 +C 2.35463 -0.11784 0.06141 +C 2.94542 1.28453 0.05562 +C 4.47133 1.28445 0.01261 +O 4.92495 2.62415 -0.16684 +C 5.06561 0.74699 1.24644 +C 5.55368 0.31270 2.25330 +H 0.58266 -0.92244 0.07024 +H 2.66410 -0.67575 -0.82809 +H 2.65265 -0.67567 0.95417 +H 2.58125 1.84393 0.92824 +H 2.55347 1.83995 -0.80701 +H 4.82036 0.71014 -0.85217 +H 4.70734 3.10799 0.64835 +H 5.99346 -0.06975 3.14643 + +17 +-1646.38 +O 2.46872 -1.03807 1.25215 +C 1.47122 -0.04881 1.45004 +C 1.58820 1.02875 0.38480 +C 2.93401 1.74738 0.43045 +O 2.90614 2.78890 -0.55049 +C 4.02141 3.56704 -0.66887 +C 5.16661 3.51320 0.02099 +H 2.30146 -1.74722 1.89659 +H 1.59154 0.37578 2.45113 +H 0.48965 -0.52848 1.38863 +H 0.77639 1.75830 0.50254 +H 1.46327 0.58597 -0.61215 +H 3.74421 1.04543 0.20330 +H 3.08545 2.18046 1.42598 +H 3.86222 4.29888 -1.45430 +H 5.34941 2.79148 0.80749 +H 5.96520 4.21338 -0.20142 + +17 +-1636.06 +O 0.52534 0.72963 0.54097 +C 1.43884 1.30776 -0.38244 +C 2.60092 1.95382 0.35852 +O 3.47966 2.56105 -0.58747 +C 4.59703 3.22028 0.03649 +C 5.25003 4.28316 -0.80070 +C 4.40285 4.67088 0.37600 +H -0.20849 0.36387 0.01763 +H 0.91199 2.05211 -0.98824 +H 1.80437 0.52805 -1.05902 +H 3.14314 1.19865 0.94045 +H 2.22503 2.70860 1.05952 +H 5.25126 2.62902 0.67013 +H 4.85445 4.46112 -1.79383 +H 6.32335 4.40340 -0.71874 +H 4.90057 5.05331 1.25888 +H 3.43553 5.11680 0.17893 + +15 +-1502.52 +O 0.78170 1.86677 -1.70044 +C 1.89048 2.34629 -1.92608 +C 3.13573 1.95707 -1.17329 +O 3.90878 3.13173 -0.96388 +C 5.13732 2.86969 -0.25942 +C 6.37175 2.76222 -1.10870 +C 6.13165 3.99466 -0.28501 +H 2.04357 3.03098 -2.77786 +H 3.69839 1.24317 -1.78207 +H 2.85675 1.51103 -0.21387 +H 5.09269 2.28636 0.65670 +H 6.26670 2.84694 -2.18370 +H 7.15085 2.08170 -0.78761 +H 6.74392 4.14787 0.59540 +H 5.85439 4.90706 -0.79967 + +21 +-2048.73 +C 3.40719 2.44743 -2.14874 +C 3.47481 2.66700 -0.64445 +C 4.25013 1.57163 0.09600 +C 5.70292 1.43000 -0.30942 +C 6.16541 0.27727 -0.82437 +C 6.62048 2.61899 -0.12126 +C 6.77856 3.03048 1.33600 +H 2.78123 3.21656 -2.61238 +H 2.97282 1.47058 -2.38350 +H 4.39875 2.50466 -2.60778 +H 2.45191 2.69346 -0.24917 +H 3.91077 3.65118 -0.43845 +H 3.72299 0.61921 -0.04854 +H 4.20171 1.77080 1.17339 +H 5.51872 -0.58346 -0.96641 +H 7.20397 0.16066 -1.11940 +H 6.24812 3.46851 -0.70497 +H 7.61747 2.39533 -0.52239 +H 5.83536 3.39506 1.75463 +H 7.51136 3.83956 1.41951 +H 7.12719 2.19305 1.94912 + +13 +-1388.27 +O 2.17514 1.81381 1.61611 +C 1.90196 1.24430 0.57207 +C 2.95857 0.83885 -0.42833 +O 2.63047 0.26004 -1.45396 +C 4.36365 1.16630 -0.07789 +C 5.45256 0.14308 -0.30499 +C 5.39158 1.37038 -1.16751 +H 0.87665 0.97759 0.27012 +H 4.48297 1.79452 0.80241 +H 5.18790 -0.80552 -0.76016 +H 6.24674 0.07556 0.42996 +H 6.14512 2.13519 -1.01859 +H 5.08598 1.24552 -2.20089 + +15 +-1518.19 +O 2.34297 -0.38738 -0.15010 +C 2.21326 0.85675 -0.82623 +C 0.75588 1.14315 -1.16389 +O -0.13379 0.29992 -1.05118 +C 2.79966 1.92427 0.04755 +C 4.26005 2.28601 -0.06900 +C 3.20898 3.26160 -0.52041 +H 1.53018 -0.89343 -0.35208 +H 2.75285 0.78060 -1.77641 +H 0.54910 2.13829 -1.59121 +H 2.37152 1.90853 1.04533 +H 4.85944 1.79183 -0.82580 +H 4.80094 2.50253 0.84575 +H 3.04408 4.14294 0.09051 +H 3.11166 3.43809 -1.58550 + +15 +-1527.17 +O 0.76342 0.94337 0.84405 +C 2.16632 0.97873 1.06212 +C 2.92829 1.42096 -0.17785 +O 2.37228 1.60599 -1.25799 +C 4.40052 1.58817 -0.01226 +C 5.33320 1.22978 -1.14491 +C 5.13281 2.67015 -0.76931 +H 0.63640 0.96817 -0.12658 +H 2.49796 -0.02490 1.34259 +H 2.36784 1.67603 1.87987 +H 4.76708 1.37971 0.98922 +H 4.90481 0.89137 -2.08294 +H 6.28102 0.76581 -0.89850 +H 5.94610 3.18277 -0.26884 +H 4.56997 3.29554 -1.45470 + +17 +-1648.23 +O 2.48318 -1.06274 0.50425 +C 2.40511 0.02207 -0.42933 +C 3.05086 1.27354 0.18428 +O 2.49505 1.48992 1.48141 +C 4.54130 1.13205 0.32786 +C 5.47740 1.80722 -0.64437 +C 5.37169 2.31224 0.76715 +H 2.04181 -1.82251 0.08567 +H 1.34283 0.20574 -0.61967 +H 2.90032 -0.27174 -1.35985 +H 2.80799 2.14601 -0.43254 +H 2.50280 0.60650 1.90010 +H 4.82704 0.16480 0.72785 +H 5.06446 2.42996 -1.42988 +H 6.38255 1.28142 -0.92617 +H 6.19656 2.12132 1.44409 +H 4.86549 3.25496 0.94318 + +11 +-1227.99 +O 3.08288 -1.21736 0.02341 +C 2.35743 -0.24032 -0.06325 +C 2.92685 1.15452 -0.08786 +O 2.13072 2.08228 -0.17972 +C 4.43159 1.25054 0.00000 +C 4.91361 2.61171 0.00000 +C 5.31089 3.73361 0.00000 +H 1.25925 -0.28534 -0.12922 +H 4.85461 0.70712 -0.85206 +H 4.74949 0.74738 0.91988 +H 5.65840 4.74139 -0.00077 + +13 +-1345.93 +O 1.37860 3.02728 0.92621 +C 2.07774 2.02546 1.04649 +C 2.85775 1.41090 -0.09496 +O 4.23175 1.26226 0.22339 +C 4.95408 2.48784 0.09827 +C 6.35920 2.24369 0.43964 +C 7.50928 2.03986 0.71732 +H 2.15491 1.49598 2.01160 +H 2.72030 1.99670 -1.01006 +H 2.44364 0.41256 -0.26608 +H 4.53213 3.24048 0.77296 +H 4.87893 2.85417 -0.93172 +H 8.52895 1.84972 0.96348 + +15 +-1524.47 +O 0.55027 0.86755 0.08638 +C 1.80222 1.12938 -0.52896 +C 2.66389 2.06804 0.30702 +O 2.17166 2.69250 1.25091 +C 4.13714 2.13905 -0.07082 +C 4.71232 3.50037 0.18727 +C 5.29520 4.26421 -0.74463 +H 0.37697 1.62569 0.68210 +H 1.62370 1.59040 -1.50456 +H 2.32256 0.17622 -0.65972 +H 4.23998 1.87370 -1.12921 +H 4.67151 1.38762 0.52012 +H 4.63892 3.87651 1.20784 +H 5.39775 3.94147 -1.77624 +H 5.69002 5.24352 -0.48788 + +13 +-1367.41 +O 1.32226 -0.59435 -0.92004 +C 2.68724 -0.19508 -0.90016 +C 2.91150 0.98351 0.04065 +O 1.98731 1.39537 0.75074 +C 4.25332 1.68165 -0.00107 +C 5.38882 0.74948 -0.02546 +C 6.32322 -0.00343 -0.05441 +H 0.88851 -0.12593 -0.17689 +H 2.96925 0.09222 -1.91634 +H 3.28593 -1.04741 -0.56935 +H 4.32866 2.32488 0.88419 +H 4.26625 2.32738 -0.88470 +H 7.15728 -0.66791 -0.07908 + +17 +-1650.49 +O 2.54681 -0.91042 0.81408 +C 2.27170 0.02802 -0.22878 +C 2.90103 1.38172 0.12396 +O 2.36192 1.79955 1.38718 +C 4.43288 1.28765 0.22596 +C 5.06917 2.64141 0.40421 +C 5.98647 3.16281 -0.42090 +H 2.09847 -1.73977 0.57077 +H 1.18353 0.12651 -0.30058 +H 2.66467 -0.36216 -1.17278 +H 2.61190 2.12428 -0.62727 +H 2.44301 1.01685 1.96780 +H 4.83236 0.79912 -0.67085 +H 4.71714 0.67519 1.09082 +H 4.74954 3.21485 1.27321 +H 6.33984 2.62913 -1.29674 +H 6.40606 4.14557 -0.22789 + +15 +-1495.74 +O 2.65967 -1.14485 0.39498 +C 2.36149 0.03280 -0.35967 +C 2.97924 1.25127 0.33854 +O 2.46430 1.30020 1.67901 +C 4.51084 1.20227 0.40776 +C 5.13789 1.30156 -0.91860 +C 5.65653 1.37483 -2.00094 +H 2.29150 -1.89565 -0.10426 +H 1.27124 0.13039 -0.38614 +H 2.73432 -0.08920 -1.38064 +H 2.65526 2.16614 -0.17046 +H 2.51488 0.37777 2.00305 +H 4.84135 0.28927 0.91742 +H 4.86359 2.02853 1.03812 +H 6.12224 1.43693 -2.95676 + +19 +-1907.89 +C 1.04168 -0.02265 0.79223 +C 2.46330 -0.45408 0.46578 +C 3.30211 0.72365 -0.04032 +C 4.72652 0.31886 -0.36026 +C 5.70049 0.51726 0.54566 +C 5.06530 -0.25779 -1.65388 +C 4.22634 -0.50444 -2.66721 +H 0.46687 -0.87140 1.17550 +H 0.53365 0.35738 -0.09961 +H 1.03469 0.76337 1.55397 +H 2.43015 -1.25428 -0.28254 +H 2.92222 -0.87770 1.36767 +H 3.30739 1.50691 0.73021 +H 2.82808 1.18986 -0.91253 +H 5.48564 0.95004 1.51822 +H 6.73506 0.25027 0.35342 +H 6.11516 -0.50955 -1.80788 +H 3.16407 -0.29414 -2.62286 +H 4.60032 -0.93604 -3.59098 + +17 +-1638.62 +O 0.31821 0.51954 -1.25863 +C 1.22430 1.01490 -0.28104 +C 2.30377 1.85909 -0.94615 +O 3.20255 2.34413 0.04953 +C 4.21014 3.17433 -0.52061 +C 5.12031 3.59705 0.58730 +C 5.39662 4.86738 0.90685 +H -0.34957 -0.00256 -0.78124 +H 1.67344 0.17000 0.25151 +H 0.66986 1.61228 0.45041 +H 1.84128 2.69789 -1.48031 +H 2.84866 1.25448 -1.68122 +H 3.74557 4.03804 -1.00982 +H 4.78237 2.60659 -1.26276 +H 5.57628 2.79468 1.16293 +H 4.95909 5.70130 0.36697 +H 6.06591 5.09848 1.73051 + +15 +-1480.18 +O 0.87641 -0.07880 0.02403 +C 2.29826 -0.07174 0.00595 +C 2.81487 1.36125 -0.00365 +O 4.24015 1.34674 -0.02312 +C 4.77481 2.66848 -0.03447 +C 6.23983 2.59253 -0.05426 +C 7.43785 2.53050 -0.07053 +H 0.60186 -1.01226 0.02842 +H 2.64764 -0.60979 -0.88171 +H 2.67013 -0.60610 0.88668 +H 2.45464 1.89143 0.88614 +H 2.43032 1.88825 -0.88513 +H 4.44029 3.20692 0.85925 +H 4.41604 3.20138 -0.92209 +H 8.50220 2.46661 -0.08499 + +15 +-1531.11 +O 2.18667 -0.09448 -0.62748 +C 1.98648 0.88798 0.06880 +O 2.92490 1.73179 0.56580 +C 4.28262 1.40055 0.21064 +C 5.36627 2.31852 0.83081 +C 6.24834 1.06541 0.98294 +C 4.94816 0.23983 0.99512 +H 0.99089 1.22949 0.39110 +H 4.40487 1.31590 -0.87835 +H 5.07404 2.77672 1.78299 +H 5.76453 3.09332 0.17085 +H 6.88707 0.86863 0.11423 +H 6.85449 1.01612 1.89100 +H 5.00030 -0.71888 0.47221 +H 4.53189 0.07804 1.99641 + +15 +-1538.19 +O 0.95493 0.11883 -0.48592 +C 2.06311 0.07133 0.30267 +O 2.23537 -0.86629 1.07474 +C 3.01711 1.27553 0.10377 +C 2.42704 2.70733 0.24023 +C 3.76285 3.12949 0.87811 +C 3.94978 1.65714 1.28743 +H 0.93408 0.90135 -1.06815 +H 3.58633 1.15965 -0.83086 +H 1.56977 2.77787 0.92006 +H 2.17719 3.20789 -0.69914 +H 4.50520 3.48346 0.15387 +H 3.69303 3.84720 1.69889 +H 4.97352 1.27886 1.22456 +H 3.54360 1.42044 2.27793 + +15 +-1529.25 +O 4.08054 1.78396 2.70194 +C 3.21795 2.29054 2.00296 +O 3.30439 2.58335 0.68403 +C 4.55304 2.25436 0.05892 +C 5.51987 3.38218 0.24112 +C 6.41788 3.81901 -0.88865 +C 5.28910 4.70638 -0.44174 +H 2.22284 2.58760 2.36830 +H 4.33950 2.08808 -1.00279 +H 4.96258 1.31515 0.44936 +H 5.92927 3.40009 1.24567 +H 6.32571 3.33147 -1.85248 +H 7.42949 4.12257 -0.64263 +H 5.53578 5.60709 0.10922 +H 4.42986 4.80852 -1.09505 + +15 +-1539.55 +O 2.26437 1.74519 -0.57550 +C 2.60931 1.08590 -1.70348 +O 1.83792 0.97313 -2.64675 +C 3.97753 0.44144 -1.66544 +C 5.03651 1.24621 -0.96166 +C 5.45247 0.91981 0.45164 +C 6.38073 0.61953 -0.69175 +H 2.95420 1.72617 0.11439 +H 4.29867 0.29865 -2.70377 +H 3.86358 -0.54924 -1.21084 +H 5.04776 2.28281 -1.28567 +H 5.00368 0.07299 0.95965 +H 5.72242 1.73753 1.11153 +H 7.26316 1.24040 -0.80764 +H 6.53796 -0.41928 -0.96201 + +11 +-1233.67 +O 2.73483 -1.04787 0.83276 +C 2.20614 0.02083 0.56728 +O 2.80908 1.21100 0.27354 +C 4.20613 1.20326 0.27689 +C 4.90811 2.30626 0.00000 +C 6.31411 2.30626 0.00000 +C 7.50427 2.30626 0.00000 +H 1.11595 0.17227 0.52795 +H 4.66085 0.24974 0.51691 +H 4.39404 3.23320 -0.23359 +H 8.56952 2.30384 0.00060 + +13 +-1374.26 +O 4.15141 2.25361 -2.86834 +C 3.29565 2.70417 -2.12356 +O 3.33160 2.72205 -0.76977 +C 4.50975 2.15184 -0.17005 +C 5.69391 3.11883 -0.20453 +C 5.44590 4.31179 0.62364 +C 5.24158 5.29024 1.28948 +H 2.35768 3.16925 -2.46348 +H 4.76431 1.20973 -0.67097 +H 4.24946 1.89963 0.86443 +H 5.90205 3.43681 -1.23153 +H 6.58683 2.60318 0.16657 +H 5.05634 6.16147 1.87478 + +13 +-1404.39 +O 1.99244 -1.15162 0.49957 +C 2.89651 -0.45000 -0.21297 +O 3.57184 -0.94036 -1.10031 +C 2.96174 0.96266 0.21310 +C 3.82469 1.79306 -0.38966 +C 3.95155 3.18728 -0.03395 +C 4.81658 4.01194 -0.63519 +H 1.51548 -0.65174 1.18523 +H 2.31069 1.30424 1.00570 +H 4.46932 1.42026 -1.18660 +H 3.31506 3.57913 0.75660 +H 5.47747 3.67886 -1.42996 +H 4.88291 5.05454 -0.33985 + +11 +-1242.48 +O 3.09959 -1.16432 0.48479 +C 2.42400 -0.11652 -0.02374 +O 1.29620 -0.19887 -0.47880 +C 3.14108 1.16367 0.06875 +C 4.46002 1.28034 -0.13417 +C 5.09995 2.54691 -0.06821 +C 5.64369 3.61544 -0.01262 +H 3.90135 -0.92358 0.98361 +H 2.50613 2.02831 0.23279 +H 5.07992 0.42409 -0.38272 +H 6.12444 4.56540 0.03401 + +17 +-1750.8 +C 0.98509 -0.00649 -0.03282 +C 2.50295 -0.10758 -0.01422 +C 3.15504 1.27863 -0.03012 +C 4.66434 1.21366 0.02841 +C 5.35478 1.71729 1.06361 +C 5.38665 0.63292 -1.05715 +C 5.99084 0.13584 -1.96846 +H 0.53843 -1.00560 -0.01525 +H 0.63760 0.50500 -0.93620 +H 0.61748 0.54528 0.83819 +H 2.82694 -0.69138 -0.88405 +H 2.81540 -0.66018 0.87998 +H 2.76868 1.86359 0.81482 +H 2.85626 1.81903 -0.93753 +H 4.85547 2.18199 1.90732 +H 6.44004 1.68086 1.09412 +H 6.52800 -0.30640 -2.77379 + +13 +-1397.91 +O 2.69121 -0.85532 0.29941 +C 2.04212 0.31862 0.13156 +O 0.83091 0.39507 0.00603 +C 2.96574 1.49561 0.15461 +C 2.46609 2.64830 0.62978 +C 4.30043 1.39721 -0.40825 +C 5.41580 1.83636 0.18810 +H 3.63936 -0.74959 0.50385 +H 1.44804 2.71009 1.00722 +H 3.04525 3.56569 0.63732 +H 4.36876 0.91109 -1.38209 +H 5.40086 2.31634 1.16263 +H 6.38155 1.72620 -0.29483 + +11 +-1239.16 +O 1.23553 -0.03162 -0.79929 +C 2.33492 -0.04643 -0.01004 +O 2.69331 -1.03714 0.60371 +C 3.07100 1.25054 0.00000 +C 2.39455 2.40833 0.08668 +C 4.47700 1.25054 0.00000 +C 5.66716 1.25054 0.00000 +H 1.16409 0.76375 -1.35760 +H 1.31282 2.44636 0.16648 +H 2.91846 3.35976 0.13207 +H 6.73253 1.23843 0.00663 + +11 +-1243.97 +O 0.99817 0.09828 -0.00000 +C 2.34237 -0.03597 -0.00000 +O 2.92786 -1.10463 0.00000 +C 3.05200 1.21763 0.00000 +C 3.64708 2.24834 0.00000 +C 4.35008 3.46597 0.00000 +C 3.71900 4.64468 0.00000 +H 0.73422 1.03732 -0.00000 +H 5.43639 3.43265 -0.00000 +H 2.63636 4.72088 0.00000 +H 4.28450 5.57147 0.00000 + +9 +-1075.22 +O 0.96428 -0.00711 0.00000 +C 2.30995 -0.12850 0.00000 +O 2.90412 -1.19187 0.00000 +C 3.00925 1.12871 0.00000 +C 3.59635 2.17586 0.00000 +C 4.34908 3.50996 0.00000 +C 4.94325 4.55253 0.00000 +H 0.68343 0.92744 0.00000 +H 5.47673 5.47462 -0.00000 + +15 +-1540.74 +O 1.00047 0.12906 0.16667 +C 2.32469 -0.00913 -0.07770 +O 2.83192 -1.09403 -0.31311 +C 3.05855 1.30959 -0.06775 +C 4.55567 1.10379 0.14504 +C 5.28629 2.41742 0.16421 +C 5.92705 2.90288 1.23545 +H 0.72001 1.05006 0.32602 +H 2.66038 1.92983 0.74406 +H 2.86427 1.81204 -1.02203 +H 4.97278 0.48576 -0.65934 +H 4.72386 0.55148 1.07829 +H 5.30270 2.98769 -0.76331 +H 5.95348 2.36659 2.17886 +H 6.45066 3.85289 1.18619 + +13 +-1385.49 +O 1.09841 -0.14743 0.02752 +C 2.44655 -0.26328 0.06220 +O 3.00492 -1.34253 0.17275 +C 3.13933 1.06980 -0.05022 +C 4.65425 0.90674 -0.00856 +C 5.32380 2.21112 -0.13134 +C 5.87629 3.27232 -0.23276 +H 0.78190 0.77145 -0.06395 +H 2.80628 1.70368 0.77998 +H 2.83678 1.53765 -0.99444 +H 4.98518 0.24732 -0.81994 +H 4.95560 0.42647 0.93023 +H 6.37444 4.21044 -0.32296 + +14 +-1414.7 +C -1.11893 -0.00174 -1.01784 +C -0.55515 0.99891 0.03582 +C -1.05205 -0.03965 1.08564 +C -0.56794 -1.04952 -0.00128 +C 0.98228 -1.10879 -0.05104 +N 1.67072 -0.01182 -0.05318 +O 0.89130 1.19178 -0.00692 +H -2.20735 0.00832 -1.14418 +H -0.64127 0.01543 -2.00094 +H -1.06457 1.96605 0.06940 +H -0.51294 -0.05792 2.03665 +H -2.13036 -0.03584 1.28130 +H -1.05507 -2.02659 -0.00344 +H 1.47331 -2.09324 -0.08417 + +14 +-1405.43 +C -1.02553 0.00024 -1.26800 +C -0.54251 0.99972 -0.13248 +N -1.30915 0.00023 0.77241 +C -0.54204 -0.99997 -0.13245 +C 0.91757 -0.77044 0.23635 +O 1.72829 0.00026 -0.64466 +C 0.91839 0.77006 0.23633 +H -2.09703 0.00023 -1.49984 +H -0.44999 0.00008 -2.19705 +H -0.92723 2.01987 -0.14210 +H -1.01160 -0.00005 1.74627 +H -0.92750 -2.01978 -0.14227 +H 1.28941 -1.29514 1.10158 +H 1.28951 1.29500 1.10178 + +14 +-1433.7 +C -1.29632 0.64880 0.04973 +C -1.02217 -0.79778 -0.14833 +N -0.30736 -1.59444 0.84346 +C 0.44920 -1.10629 -0.30875 +C 1.14089 0.26444 -0.28497 +O 0.98890 1.04725 0.91029 +C 0.03436 1.27290 -0.13375 +H -1.99536 1.01174 -0.71041 +H -1.71580 0.85833 1.03869 +H -1.74885 -1.31919 -0.75553 +H -0.05764 -1.03373 1.66353 +H 0.74272 -1.83817 -1.05003 +H 1.96616 0.47360 -0.94943 +H 0.05304 2.21232 -0.66182 + +13 +-1244.35 +C 2.04361 -0.12908 -0.11699 +C 0.78696 -0.86591 0.10905 +N -0.43214 -1.28423 -0.56971 +C -1.47592 -0.43852 -0.20384 +N -1.42811 0.73018 0.37695 +O -0.09999 1.21097 0.69976 +C 0.81646 0.66143 -0.26117 +H 2.60820 -0.36317 -1.01242 +H 2.67624 0.08436 0.73727 +H 0.70886 -1.15766 1.15930 +H -0.66371 -2.27095 -0.62998 +H -2.45880 -0.86175 -0.46938 +H 0.64590 0.98063 -1.28884 + +21 +-2050.89 +C 3.20378 1.02913 -2.45077 +C 3.21554 0.16177 -1.20066 +C 3.80361 0.86711 0.02680 +C 5.24265 1.33063 -0.12635 +C 6.25830 0.22766 -0.26103 +C 5.53083 2.64784 -0.10698 +C 6.86782 3.31032 -0.20821 +H 2.69556 0.50474 -3.26660 +H 4.21908 1.26094 -2.78736 +H 2.67446 1.97057 -2.27165 +H 3.76092 -0.76580 -1.40699 +H 2.18447 -0.13117 -0.96881 +H 3.74958 0.18532 0.88539 +H 3.15370 1.71419 0.28358 +H 6.06672 -0.36123 -1.16345 +H 6.20470 -0.44008 0.60526 +H 7.28663 0.58644 -0.33007 +H 4.70714 3.35405 -0.00209 +H 7.70904 2.61556 -0.19673 +H 6.99879 3.99664 0.63486 +H 6.92106 3.89488 -1.13210 + +13 +-1255.84 +C 2.02181 -0.12890 -0.04722 +C 0.71898 -0.80919 0.07552 +N -0.41871 -1.22577 -0.74381 +N -1.53726 -0.52946 -0.28827 +C -1.37123 0.65976 0.23107 +O -0.17138 1.31831 0.37925 +C 0.85810 0.68898 -0.39484 +H 2.67923 -0.45053 -0.84743 +H 2.55818 0.12468 0.86069 +H 0.54698 -1.05705 1.12659 +H -0.59553 -2.23166 -0.69797 +H -2.19733 1.25634 0.64145 +H 0.81652 0.91574 -1.46154 + +14 +-1399.93 +C -1.00137 0.00011 -1.29644 +C -0.55697 0.97854 -0.12952 +O -1.37266 0.00005 0.72771 +C -0.55690 -0.97869 -0.12959 +C 0.92477 -0.78758 0.23926 +N 1.87733 -0.00011 -0.51155 +C 0.92533 0.78708 0.23931 +H -2.06642 0.00017 -1.54690 +H -0.39636 0.00006 -2.20426 +H -0.97762 1.98511 -0.12311 +H -0.97794 -1.98504 -0.12325 +H 1.19416 -1.26813 1.17066 +H 1.67938 -0.00008 -1.51181 +H 1.19441 1.26764 1.17079 + +14 +-1423.93 +C -1.62153 0.67422 0.62576 +C -0.97166 -0.31297 -0.32122 +C 0.08204 -1.24631 0.06322 +O 1.34600 -1.13391 -0.60129 +C 1.10431 -0.24215 0.49664 +C 0.74803 1.15659 0.16269 +N -0.61090 1.04915 -0.35987 +H -2.63101 0.99842 0.40777 +H -1.34794 0.67251 1.67275 +H -1.60330 -0.65273 -1.13899 +H -0.11929 -2.10338 0.68650 +H 1.67386 -0.37438 1.40263 +H 0.79084 1.80985 1.04135 +H 1.42099 1.56042 -0.60082 + +12 +-1159.62 +C 1.99975 -0.18244 -0.14121 +C 0.73665 -0.82366 0.24190 +O -0.43613 -1.24684 -0.45846 +C -1.49572 -0.41202 -0.18464 +N -1.43082 0.75899 0.38700 +O -0.10611 1.24236 0.71211 +C 0.80154 0.66500 -0.23476 +H 2.46998 -0.51163 -1.06132 +H 2.71610 0.05115 0.63900 +H 0.70950 -1.04007 1.31160 +H -2.43967 -0.86002 -0.52689 +H 0.59832 0.93695 -1.27036 + +14 +-1426.2 +C 0.75154 -0.07012 0.02648 +C 2.16862 0.43141 -0.01595 +C 1.02572 1.38887 -0.20613 +C 0.69671 2.42304 0.79077 +C 0.33631 3.53049 -0.13107 +N 0.39476 3.25817 -1.39196 +O 0.81445 1.90608 -1.53638 +H 0.35198 -0.37754 0.98510 +H 0.39467 -0.65617 -0.81254 +H 2.76929 0.18632 -0.88522 +H 2.72502 0.46398 0.91271 +H 1.54262 2.72426 1.41390 +H -0.16531 2.17466 1.41483 +H 0.03812 4.51273 0.26110 + +12 +-1226.73 +C 0.83263 -0.06762 0.05944 +C 2.25110 0.40259 -0.14750 +C 1.11326 1.35108 -0.29040 +O 0.92140 2.36269 0.67914 +C 0.47833 3.38855 -0.06561 +N 0.35924 3.19091 -1.33467 +O 0.76306 1.84066 -1.58932 +H 0.51144 -0.28728 1.06965 +H 0.38882 -0.69665 -0.70240 +H 2.76439 0.09209 -1.04909 +H 2.88700 0.50118 0.72305 +H 0.25943 4.30705 0.49107 + +16 +-1582.33 +C 1.87975 0.16799 -0.78738 +O 1.68758 -0.06470 0.61261 +C 0.49965 0.06059 -0.18449 +C -0.34753 1.24409 0.13328 +C -1.74736 0.70808 -0.14036 +N -1.65142 -0.71411 0.20486 +C -0.34245 -1.17234 -0.28656 +H 2.24534 1.14261 -1.08460 +H 2.25463 -0.65513 -1.38223 +H -0.23983 1.52973 1.18571 +H -0.12156 2.10830 -0.49832 +H -2.50817 1.22164 0.45425 +H -2.00167 0.81702 -1.20169 +H -2.40295 -1.24883 -0.22450 +H -0.42019 -1.49362 -1.33073 +H 0.02957 -2.00102 0.32227 + +16 +-1580.33 +C 1.84451 0.17370 -0.79409 +N 1.83178 -0.02578 0.64792 +C 0.53860 0.05232 -0.03940 +C -0.33725 1.23461 0.20346 +C -1.70125 0.70908 -0.21485 +O -1.67884 -0.69753 0.07826 +C -0.34211 -1.15024 -0.20067 +H 2.16553 1.15225 -1.13040 +H 2.19364 -0.65842 -1.39282 +H 2.06072 -0.99034 0.89519 +H -0.34514 1.48366 1.27080 +H -0.05851 2.12776 -0.36381 +H -2.52243 1.18994 0.32425 +H -1.86404 0.83064 -1.29180 +H -0.31742 -1.53029 -1.22776 +H -0.09761 -1.96174 0.49073 + +14 +-1426.86 +C 1.80736 -0.22671 0.10503 +C 0.88269 -1.30889 0.68175 +C -0.19305 -0.91229 -0.34653 +C -1.47695 -0.24708 0.15475 +N -1.41111 1.03986 0.26559 +O -0.09568 1.47672 -0.11807 +C 0.61945 0.34356 -0.67928 +H 2.60360 -0.62102 -0.53596 +H 2.24963 0.44567 0.84535 +H 1.25719 -2.33231 0.58951 +H 0.59592 -1.13232 1.72460 +H -0.32829 -1.60461 -1.18149 +H -2.37607 -0.84044 0.37428 +H 0.81243 0.50040 -1.74532 + +16 +-1583.2 +C -1.48933 0.77528 0.26430 +C -1.36631 -0.68568 -0.15377 +C -0.01840 -1.22739 0.21246 +N 1.06519 -1.10742 -0.76663 +C 1.11415 -0.25468 0.41930 +C 0.84214 1.22004 0.33484 +O -0.41287 1.53481 -0.28638 +H -2.42561 1.19205 -0.12023 +H -1.49889 0.88531 1.35554 +H -1.51335 -0.77517 -1.23700 +H -2.15243 -1.27425 0.33150 +H -0.05403 -2.14179 0.78971 +H 1.71797 -1.88825 -0.68551 +H 1.89094 -0.48723 1.13695 +H 0.84120 1.65399 1.34136 +H 1.63250 1.71710 -0.23644 + +21 +-2047.11 +C 1.21662 2.19076 -1.54313 +C 2.43372 2.52296 -0.69291 +C 3.62020 1.61613 -1.03779 +C 4.85416 1.86602 -0.14975 +C 5.94243 0.83650 -0.46279 +C 5.41301 3.25637 -0.34067 +C 5.53978 4.15569 0.64407 +H 0.38514 2.85517 -1.28940 +H 0.89099 1.15957 -1.37555 +H 1.43747 2.31362 -2.60778 +H 2.17431 2.40933 0.36627 +H 2.69694 3.57449 -0.85339 +H 3.88421 1.75001 -2.09502 +H 3.30714 0.57014 -0.92374 +H 4.55783 1.72761 0.89808 +H 6.26590 0.89687 -1.50862 +H 5.57673 -0.18077 -0.28292 +H 6.82350 0.98883 0.17128 +H 5.72842 3.53121 -1.34604 +H 5.24068 3.93192 1.66333 +H 5.94874 5.14113 0.44628 + +16 +-1537.81 +C -1.60836 0.57938 0.32226 +N -1.54910 -0.85009 -0.28766 +C -0.13861 -0.78420 0.16338 +C 1.15152 -1.00045 -0.58486 +C 2.00099 0.18627 -0.01544 +O 1.03310 1.24578 0.26029 +C -0.20113 0.72250 -0.24378 +H -2.37571 1.21356 -0.12975 +H -1.70893 0.60519 1.41402 +H -1.66839 -0.86901 -1.30180 +H -0.02330 -0.99980 1.23719 +H 1.62421 -1.96207 -0.36659 +H 1.03624 -0.91381 -1.67218 +H 2.47791 -0.08182 0.93178 +H 2.74718 0.53941 -0.73173 +H -0.25650 0.94827 -1.32382 + +12 +-1276.23 +C 2.12336 0.60355 0.84994 +C 2.45865 -0.04290 -0.52806 +C 3.40527 1.08813 -0.72995 +N 3.67127 1.99045 -1.66281 +O 3.68694 3.21240 -0.94136 +C 3.21343 2.99103 0.33655 +C 3.08763 1.65232 0.47765 +H 2.42942 -0.00053 1.71083 +H 1.10211 0.95715 1.01815 +H 1.66658 -0.11427 -1.27903 +H 2.95470 -1.01750 -0.45715 +H 2.92206 3.87541 0.88168 + +11 +-1127.25 +C 1.80041 0.45636 -0.79435 +C 2.53282 0.07637 0.51328 +C 3.32852 1.31742 0.32763 +N 3.58864 2.39292 1.05443 +O 3.23882 3.44935 0.17296 +N 2.50458 2.95663 -0.93757 +C 2.68614 1.64878 -0.84290 +H 0.73262 0.68790 -0.73956 +H 1.96131 -0.24597 -1.61941 +H 3.12854 -0.84020 0.44041 +H 1.95132 0.04048 1.43896 + +16 +-1586.19 +C -1.49551 0.78606 0.15776 +C -1.34217 -0.71212 -0.12943 +C 0.03061 -1.21529 0.19423 +O 0.99766 -0.96276 -0.84468 +C 1.15736 -0.23777 0.38003 +C 0.87215 1.23032 0.33836 +N -0.37155 1.56760 -0.35973 +H -2.42221 1.13973 -0.30909 +H -1.60178 0.95672 1.23673 +H -1.56428 -0.91718 -1.18366 +H -2.08004 -1.26343 0.46405 +H 0.05605 -2.18305 0.67043 +H 1.99910 -0.49589 1.00568 +H 0.82349 1.60653 1.36651 +H 1.70634 1.74534 -0.15104 +H -0.55817 2.56201 -0.24483 + +16 +-1535.01 +C -1.74396 0.63690 0.28785 +O -1.72129 -0.79095 -0.26248 +C -0.33551 -0.75740 0.19364 +C 0.91296 -1.09616 -0.55559 +C 1.81483 0.05940 -0.01997 +N 0.88363 1.14880 0.43496 +C -0.32890 0.73390 -0.25942 +H -2.49604 1.23540 -0.23111 +H -1.90725 0.65211 1.37103 +H -0.27826 -0.99689 1.26808 +H 1.31697 -2.07569 -0.28592 +H 0.79491 -1.04637 -1.64424 +H 2.41794 -0.27615 0.83088 +H 2.48698 0.42335 -0.80327 +H 0.81978 1.12281 1.45373 +H -0.31860 0.94518 -1.33895 + +14 +-1426.58 +C -1.38892 0.68213 0.01706 +C -1.52831 -0.83141 -0.05343 +C -0.25870 -1.61339 0.15180 +C 0.99130 -1.14818 0.29207 +C 1.39833 0.28281 0.32995 +N 0.83473 1.34174 -0.15512 +O -0.34249 1.07287 -0.87249 +H -2.31434 1.15795 -0.32349 +H -1.20211 1.02806 1.04185 +H -1.91180 -1.10348 -1.04497 +H -2.27337 -1.15809 0.68053 +H -0.39218 -2.69450 0.15706 +H 1.81263 -1.84547 0.42971 +H 2.34976 0.44619 0.86555 + +16 +-1563.58 +C 1.70304 -0.11554 -0.12885 +C 0.86402 -1.19027 0.56422 +C -0.42209 -1.51414 -0.17656 +C -1.48106 -0.43648 -0.25430 +N -1.38880 0.84037 -0.02397 +O -0.14366 1.27421 0.45779 +C 0.88612 1.10867 -0.51483 +H 2.20363 -0.51943 -1.01647 +H 2.49830 0.18589 0.56476 +H 1.46875 -2.10032 0.65565 +H 0.62889 -0.87280 1.58775 +H -0.89973 -2.37394 0.30791 +H -0.20192 -1.82274 -1.20510 +H -2.46324 -0.78260 -0.62037 +H 1.51704 2.00339 -0.50991 +H 0.47156 1.01130 -1.52613 + +16 +-1563.08 +C 1.09664 0.51953 -1.00781 +O 0.63603 1.39928 0.02799 +C 0.58282 -0.00829 0.30028 +C 1.44741 -0.44087 1.44253 +C 0.87146 -0.48387 2.87500 +C 1.60650 -1.82722 2.98202 +N 1.53500 -1.92534 1.50563 +H 0.47194 0.40981 -1.88459 +H 2.16098 0.48610 -1.20006 +H -0.39202 -0.47930 0.32831 +H 2.43991 0.03208 1.41251 +H -0.22032 -0.56420 2.92933 +H 1.21005 0.30270 3.55305 +H 2.62979 -1.75112 3.36938 +H 1.07684 -2.61687 3.52133 +H 2.36626 -2.31882 1.06728 + +13 +-1313.03 +C -1.46010 0.58398 0.28685 +C -1.35001 -0.76562 -0.38911 +C -0.29386 -1.47206 0.38092 +N 0.93923 -1.09619 0.46347 +N 1.40536 -0.06463 -0.34465 +C 0.79812 1.06521 -0.50365 +O -0.42791 1.49331 -0.12476 +H -2.40792 1.05033 -0.00214 +H -1.44662 0.52353 1.38140 +H -1.07187 -0.69719 -1.44443 +H -2.28095 -1.33187 -0.29252 +H -0.61158 -2.33458 0.98961 +H 1.29938 1.87670 -1.05405 + +14 +-1361.56 +C 0.85396 -1.10025 0.54951 +C -0.40413 -1.49863 -0.19293 +C -1.48944 -0.45465 -0.26170 +N -1.42513 0.81941 -0.01271 +O -0.18380 1.27455 0.47253 +C 0.88092 1.05063 -0.45367 +O 1.62321 -0.13638 -0.16630 +H 1.49344 -1.98188 0.66559 +H 0.64092 -0.73423 1.56094 +H -0.84775 -2.37874 0.28624 +H -0.16803 -1.77256 -1.22781 +H -2.46259 -0.82110 -0.63372 +H 1.57218 1.89641 -0.38524 +H 0.51661 1.01153 -1.48804 + +19 +-1891.72 +C 1.01046 -0.11101 -0.02975 +C 2.53097 -0.11670 0.01135 +C 3.09501 1.30855 0.02119 +C 4.63327 1.34618 -0.00367 +C 5.12329 2.78393 -0.18603 +C 5.20641 0.78166 1.23549 +C 5.67352 0.31840 2.23943 +H 0.62767 -1.13640 -0.02655 +H 0.64409 0.38538 -0.93395 +H 0.59660 0.40888 0.84019 +H 2.91165 -0.66159 -0.86026 +H 2.85582 -0.66254 0.90397 +H 2.71870 1.84184 0.90421 +H 2.71061 1.84188 -0.85800 +H 4.98860 0.75680 -0.85832 +H 4.79632 3.42677 0.63954 +H 4.74173 3.21083 -1.11964 +H 6.21795 2.82367 -0.22264 +H 6.08679 -0.09519 3.13088 + +21 +-2046.05 +C 2.23686 -1.03417 -0.78772 +C 1.89930 0.27245 -0.08531 +C 3.12447 1.12769 0.19089 +C 4.02655 0.60102 1.28113 +C 3.76340 1.86289 -0.97303 +C 2.95245 2.63537 0.03103 +C 3.61117 3.62791 0.92943 +H 1.32029 -1.58876 -1.01413 +H 2.86826 -1.67471 -0.16423 +H 2.76668 -0.85339 -1.72888 +H 1.38676 0.05907 0.85939 +H 1.18418 0.82191 -0.70957 +H 4.93632 1.19797 1.39825 +H 4.34673 -0.42156 1.06246 +H 3.49785 0.59817 2.23933 +H 3.34352 1.73213 -1.96508 +H 4.84142 1.98550 -0.97856 +H 1.97822 2.99889 -0.28355 +H 4.67587 3.42623 1.07515 +H 3.12180 3.63317 1.90771 +H 3.52234 4.63148 0.50137 + +16 +-1564.18 +C 0.59218 1.00457 -0.47022 +N -0.50146 0.30566 0.19773 +C 0.76568 -0.40385 0.02635 +C 1.61565 -0.77695 1.21561 +C 1.35653 -0.19322 2.61372 +C 1.39424 -1.63998 3.08319 +O 1.42332 -2.13103 1.72413 +H 0.48438 1.17085 -1.53379 +H 1.04707 1.81289 0.08812 +H -1.19126 -0.03938 -0.47257 +H 0.78836 -1.20518 -0.70345 +H 2.67081 -0.66631 0.92270 +H 0.39042 0.29527 2.76439 +H 2.15376 0.44455 3.00362 +H 2.29559 -1.93320 3.62971 +H 0.50493 -1.98177 3.61922 + +16 +-1552.97 +C 0.60373 0.35840 -0.79506 +C 0.06749 1.29957 0.25076 +N 0.18334 -0.13183 0.51434 +C 1.31821 -0.45810 1.39009 +C 0.81571 -0.68273 2.82318 +O 1.41894 -2.00726 2.85429 +C 1.53842 -1.97714 1.40359 +H -0.04299 0.09832 -1.62456 +H 1.66142 0.38726 -1.02639 +H -0.94127 1.67470 0.12761 +H 0.75520 1.97736 0.74120 +H 2.23241 0.14049 1.30996 +H -0.26636 -0.74505 2.98196 +H 1.25879 -0.02311 3.57495 +H 2.53064 -2.30138 1.07666 +H 0.77427 -2.60904 0.93802 + +16 +-1554.03 +C 0.84106 0.04647 0.04831 +C 0.42347 -0.15441 1.47103 +C -0.62336 0.71919 2.11149 +O -0.93179 -0.60008 1.63607 +N 2.03614 0.89857 0.04367 +C 3.26998 0.18592 -0.28241 +C 2.59906 1.07615 -1.29301 +H 1.00114 -0.93397 -0.41755 +H 0.04140 0.54283 -0.51505 +H 1.18093 -0.61461 2.09020 +H -1.01359 1.55988 1.55219 +H -0.57941 0.86844 3.18239 +H 3.23773 -0.88618 -0.43325 +H 4.16780 0.55312 0.20019 +H 3.04117 2.04515 -1.49091 +H 2.09178 0.61902 -2.13380 + +16 +-1572.21 +C -1.67702 0.76790 0.43814 +C -1.01248 -0.38361 -0.27018 +C -0.24060 -1.41301 0.50259 +O 1.15022 -1.39429 0.17064 +C 1.70269 -0.08128 -0.00419 +C 0.77423 1.08000 0.38494 +N -0.48491 0.99288 -0.37240 +H -2.60385 1.14901 0.02356 +H -1.59983 0.85720 1.51486 +H -1.44710 -0.77276 -1.18178 +H -0.33537 -1.26287 1.58438 +H -0.62400 -2.41450 0.28351 +H 2.62207 -0.03332 0.58932 +H 1.99821 0.00796 -1.05630 +H 0.61062 1.07734 1.47019 +H 1.26248 2.03032 0.14330 + +16 +-1564.22 +C -0.93541 -0.06092 -1.11915 +C -0.54463 1.04388 -0.09208 +C -1.13979 0.03379 0.92534 +N -0.68515 -1.05698 -0.01435 +C 0.78758 -1.21211 0.16435 +C 1.64402 0.05255 -0.10683 +O 0.88532 1.26082 0.06355 +H -1.98119 -0.02587 -1.45100 +H -0.30364 -0.16195 -2.00762 +H -1.07604 1.99434 -0.18320 +H -0.68917 0.02470 1.92321 +H -2.22959 0.08848 1.04240 +H 0.97123 -1.55118 1.19197 +H 1.14304 -2.02464 -0.48015 +H 2.01219 0.04370 -1.13872 +H 2.50778 0.08710 0.56392 + +18 +-1723.48 +C -1.45865 0.74678 0.13740 +C -1.47719 -0.76101 -0.11127 +N -0.30228 -1.48137 0.38006 +C 0.87929 -1.21357 -0.44667 +C 1.67511 0.04040 -0.04608 +O 0.90135 1.15722 0.38834 +C -0.23029 1.45290 -0.42121 +H -2.35824 1.18141 -0.31473 +H -1.51874 0.92667 1.21864 +H -1.63255 -0.96626 -1.17760 +H -2.35491 -1.17567 0.39852 +H -0.10608 -1.18029 1.33682 +H 1.55285 -2.07611 -0.37576 +H 0.60109 -1.15527 -1.50664 +H 2.34391 -0.20965 0.78512 +H 2.30950 0.35938 -0.88093 +H -0.39067 2.53405 -0.34926 +H -0.04971 1.22290 -1.47744 + +15 +-1441.45 +C 1.67032 -0.13437 -0.15480 +C 0.82008 -1.18514 0.54947 +N -0.41734 -1.42787 -0.16195 +C -1.39474 -0.46907 -0.28144 +N -1.39112 0.80864 -0.07323 +O -0.16929 1.30956 0.42464 +C 0.89016 1.12447 -0.51389 +H 2.12811 -0.54421 -1.06300 +H 2.49855 0.13275 0.51312 +H 1.38854 -2.12023 0.60805 +H 0.60355 -0.88727 1.58253 +H -0.75455 -2.38367 -0.10811 +H -2.33550 -0.91016 -0.65334 +H 1.54741 1.99913 -0.46581 +H 0.50299 1.07600 -1.53955 + +15 +-1454.59 +C 1.68223 -0.07634 -0.00864 +C 0.77828 -1.20500 0.46688 +N -0.38407 -1.33632 -0.41038 +N -1.46838 -0.55463 -0.16643 +C -1.32352 0.70959 0.08511 +O -0.20825 1.48270 0.08799 +C 0.92049 1.05539 -0.68039 +H 2.42747 -0.46199 -0.71520 +H 2.23213 0.31192 0.85716 +H 1.34999 -2.13975 0.46306 +H 0.45892 -1.04280 1.50373 +H -0.68728 -2.31421 -0.41849 +H -2.19074 1.32074 0.37899 +H 1.58255 1.92048 -0.79365 +H 0.59504 0.78419 -1.69211 + +14 +-1376.16 +C 2.07835 -0.11600 -0.07370 +C 0.81752 -0.89139 0.20178 +C -0.40801 -1.39500 -0.45730 +C -1.54823 -0.42580 -0.13231 +N -1.42017 0.77853 0.36543 +O -0.07686 1.21540 0.64211 +C 0.79972 0.56613 -0.28541 +H 2.66198 -0.40026 -0.94133 +H 2.68235 0.19716 0.77046 +H 0.71396 -1.09687 1.27016 +H -0.68307 -2.38095 -0.06853 +H -0.30925 -1.48049 -1.54467 +H -2.56530 -0.77178 -0.37773 +H 0.63245 0.81632 -1.33243 + +16 +-1574.68 +C -1.58533 0.85138 0.55061 +C -1.18050 -0.29426 -0.32712 +N -0.35397 -1.40055 0.18350 +C 0.98078 -1.27287 -0.41921 +C 1.67532 0.04065 -0.02188 +O 0.82744 1.19605 0.07274 +C -0.50360 1.05125 -0.47438 +H -2.54633 1.31579 0.36277 +H -1.30149 0.83935 1.59531 +H -1.86761 -0.57790 -1.12017 +H -0.25722 -1.31581 1.19657 +H 1.60469 -2.12307 -0.12411 +H 0.88468 -1.32364 -1.51110 +H 2.14403 -0.07891 0.96021 +H 2.47149 0.26955 -0.73927 +H -0.74558 1.63951 -1.35254 + +19 +-1897.65 +C 0.94933 0.00549 0.01921 +C 2.47005 0.00994 0.01908 +C 3.02739 1.43282 0.00000 +C 4.47139 1.43282 0.00000 +C 5.66155 1.43282 0.00000 +C 7.10555 1.43282 0.00000 +C 7.66374 2.84633 -0.00121 +H 0.57350 -1.02232 0.03298 +H 0.55569 0.49919 -0.87486 +H 0.55577 0.52293 0.89979 +H 2.83122 -0.54769 -0.85418 +H 2.83130 -0.52411 0.90693 +H 2.65575 1.98352 0.87224 +H 2.65574 1.95994 -0.88669 +H 7.48232 0.89816 -0.87917 +H 7.48232 0.89966 0.88009 +H 7.33564 3.40147 -0.88711 +H 8.75831 2.82312 -0.00119 +H 7.33564 3.40298 0.88375 + +16 +-1582.5 +C 1.61390 -0.13559 -0.11635 +C 0.72557 -1.18024 0.57343 +O -0.45163 -1.51260 -0.16227 +C -1.43621 -0.56495 -0.16084 +C -1.34815 0.74159 0.12727 +C -0.10913 1.53897 0.39336 +N 1.00486 1.15284 -0.45644 +H 1.99769 -0.56158 -1.04980 +H 2.48038 0.04782 0.53037 +H 1.30322 -2.10745 0.66947 +H 0.46401 -0.88512 1.59875 +H -2.37493 -1.02541 -0.45065 +H -2.26951 1.31957 0.10252 +H 0.15171 1.52261 1.45758 +H -0.34323 2.58410 0.15602 +H 1.71684 1.87995 -0.46365 + +15 +-1437.54 +C 0.75430 -1.18560 0.61125 +C 1.64987 -0.14765 -0.06985 +O 0.99611 1.05005 -0.48610 +C -0.08339 1.43496 0.33825 +C -1.36752 0.67202 0.08175 +N -1.53430 -0.60136 -0.13501 +N -0.48123 -1.44434 -0.11586 +H 1.31314 -2.12346 0.70726 +H 0.51490 -0.87751 1.63603 +H 2.10924 -0.58227 -0.96476 +H 2.46687 0.12974 0.60562 +H 0.17330 1.39910 1.40257 +H -0.29997 2.48363 0.10657 +H -2.28769 1.28022 0.11633 +H -0.30372 -1.83573 -1.04295 + +14 +-1364.28 +C 1.63990 -0.17563 -0.14674 +C 0.76897 -1.11711 0.67087 +O -0.46220 -1.42960 0.00471 +C -1.41821 -0.48176 -0.15725 +N -1.36609 0.80028 0.00892 +O -0.12872 1.31923 0.43004 +C 0.88726 1.08165 -0.54352 +H 2.01095 -0.67043 -1.05144 +H 2.51822 0.09188 0.45280 +H 1.30098 -2.06248 0.82230 +H 0.55086 -0.72006 1.66951 +H -2.34310 -0.95811 -0.51831 +H 1.56346 1.94218 -0.55672 +H 0.45755 0.99464 -1.54899 + +15 +-1426.12 +C 1.67556 -0.12116 0.01245 +C 0.71603 -1.21195 0.48850 +O -0.35635 -1.29622 -0.44770 +N -1.49904 -0.60380 -0.01249 +C -1.33911 0.66652 0.23169 +C -0.09757 1.53814 0.25674 +N 1.02139 1.06424 -0.55066 +H 2.30739 -0.53671 -0.78135 +H 2.34496 0.16074 0.83340 +H 1.22870 -2.17945 0.50786 +H 0.34611 -1.01859 1.50362 +H -2.25706 1.18848 0.55428 +H 0.19575 1.69816 1.30142 +H -0.40848 2.51592 -0.13165 +H 1.71129 1.80492 -0.66408 + +14 +-1353.47 +C 1.68102 -0.12197 0.02526 +C 0.71299 -1.20721 0.47709 +O -0.35186 -1.26758 -0.47095 +N -1.50666 -0.60875 -0.00885 +C -1.34768 0.65879 0.24500 +C -0.06763 1.48551 0.21816 +O 1.04076 1.03319 -0.52122 +H 2.31982 -0.51632 -0.77284 +H 2.33930 0.17863 0.84770 +H 1.21740 -2.17820 0.50515 +H 0.33312 -1.01400 1.48806 +H -2.24297 1.19976 0.59599 +H 0.22711 1.67708 1.25716 +H -0.35186 2.45784 -0.19963 + +16 +-1560.67 +C 0.75518 1.05887 -0.49738 +N -0.41538 0.40075 0.07571 +C 0.80106 -0.38468 -0.07645 +C 1.55428 -0.87065 1.13155 +C 1.33181 -0.28949 2.53735 +O 1.38388 -1.62149 3.12109 +C 1.15058 -2.19146 1.80692 +H 0.71381 1.29287 -1.55364 +H 1.23494 1.80113 0.12850 +H -1.09746 0.17248 -0.65148 +H 0.80924 -1.14123 -0.85381 +H 2.62554 -0.87807 0.87964 +H 0.36456 0.18284 2.73592 +H 2.13744 0.35037 2.90892 +H 1.81052 -3.03939 1.60409 +H 0.10579 -2.49624 1.68780 + +16 +-1561.34 +C 1.07860 0.03026 0.03050 +C 0.64289 0.70269 1.29906 +C -0.48541 0.12531 2.11642 +N 0.89663 0.05976 2.58563 +C 2.56017 0.11661 -0.16857 +C 3.44542 -1.08516 0.03031 +O 3.04887 -0.64989 -1.27885 +H 0.75074 -1.01702 0.01236 +H 0.58143 0.52678 -0.81135 +H 0.75292 1.78025 1.26217 +H -0.92420 -0.81836 1.81812 +H -1.14652 0.80281 2.64173 +H 1.06565 0.75632 3.31459 +H 2.96911 1.10759 -0.02962 +H 3.00778 -2.00000 0.40981 +H 4.47492 -0.92174 0.32167 + +14 +-1441.52 +C 1.94548 -0.21953 0.20237 +N 1.05244 -1.32965 0.58975 +C 0.09190 -0.95238 -0.45829 +C -1.19287 -0.52252 0.09827 +C -1.15751 0.80305 0.27084 +O 0.00903 1.47748 -0.07240 +C 0.81938 0.40034 -0.64194 +H 2.81006 -0.54156 -0.38852 +H 2.29937 0.38885 1.03997 +H 1.45595 -2.25562 0.49047 +H 0.05527 -1.60679 -1.33375 +H -2.02208 -1.16899 0.33056 +H -1.92989 1.44015 0.67125 +H 1.10750 0.64126 -1.67183 + +13 +-1293.27 +C 1.83961 -0.16949 0.16760 +N 0.98870 -1.30093 0.57598 +C -0.04287 -0.91099 -0.40070 +C -1.31087 -0.30287 0.21750 +N -1.32113 0.99018 0.28327 +O -0.07446 1.49452 -0.23036 +C 0.71478 0.37402 -0.72010 +H 2.73483 -0.47018 -0.38874 +H 2.14313 0.48168 0.99233 +H 1.40854 -2.21514 0.41682 +H -0.20135 -1.59988 -1.23273 +H -2.14383 -0.94160 0.54311 +H 0.98183 0.51410 -1.77187 + +16 +-1596.43 +C -1.19592 -0.71816 -0.55698 +N -1.26406 0.76965 -0.47120 +C -0.04201 1.10694 0.31032 +C 1.20658 0.70845 -0.49821 +O 1.21849 -0.74406 -0.42485 +C 0.01678 -1.06345 0.32474 +C -0.03278 0.02713 1.37259 +H -1.05653 -1.02874 -1.59711 +H -2.11899 -1.15064 -0.15723 +H -2.08555 1.02509 0.07702 +H -0.03984 2.14066 0.66157 +H 2.12806 1.07480 -0.03424 +H 1.17191 1.02527 -1.54508 +H 0.04454 -2.09160 0.69012 +H -0.92919 0.00211 2.00057 +H 0.86575 0.06381 1.99768 + +17 +-1754.73 +C 0.94984 0.00519 0.01781 +C 2.47019 0.00944 0.01762 +C 3.02739 1.43282 0.00000 +C 4.47139 1.43282 0.00000 +C 5.66155 1.43282 0.00000 +C 7.06755 1.43282 0.00000 +C 7.76943 2.57083 0.00003 +H 0.57365 -1.02262 0.03050 +H 0.55556 0.50000 -0.87588 +H 0.55573 0.52186 0.89912 +H 2.83122 -0.54667 -0.85608 +H 2.83138 -0.52494 0.90472 +H 2.65574 1.98261 0.87281 +H 2.65572 1.96084 -0.88614 +H 7.58179 0.47645 -0.00002 +H 7.28297 3.54157 0.00005 +H 8.85409 2.55178 0.00003 + +12 +-1278.85 +C 2.54718 0.12501 0.76873 +N 1.73628 0.42696 -0.41726 +C 2.60650 1.39979 -0.76335 +C 2.63165 2.71729 -1.09416 +O 3.55339 3.33286 -0.26148 +C 3.96668 2.38841 0.66226 +C 3.42998 1.19220 0.30481 +H 2.95701 -0.88865 0.72730 +H 2.03681 0.29312 1.72050 +H 1.70757 -0.37940 -1.03865 +H 2.02285 3.38604 -1.68395 +H 4.48956 2.78255 1.52087 + +16 +-1539.65 +C -1.71873 0.62964 0.29961 +N -1.58360 -0.73909 -0.36224 +C -0.22362 -0.71373 0.22898 +C 1.06690 -1.05107 -0.45987 +O 1.97160 -0.02045 0.01490 +C 1.13391 1.02252 0.58216 +C -0.21697 0.80502 -0.04554 +H -2.40872 1.30329 -0.21505 +H -1.96932 0.59710 1.36722 +H -1.59480 -0.69723 -1.38263 +H -0.21801 -1.02591 1.28584 +H 1.46213 -2.02994 -0.17309 +H 1.01552 -0.98918 -1.55284 +H 1.13047 0.91846 1.67359 +H 1.56628 1.99366 0.32405 +H -0.13419 1.11253 -1.10451 + +11 +-1130.2 +C 2.34097 -0.04619 0.58424 +N 1.91679 0.38010 -0.74842 +C 2.87895 1.33022 -0.74085 +C 2.96619 2.68101 -0.82981 +O 3.63630 3.11685 0.29249 +N 3.80028 2.03350 1.18795 +C 3.39755 0.98044 0.48285 +H 2.68858 -1.08376 0.59144 +H 1.59742 0.10969 1.37063 +H 2.04398 -0.37853 -1.41789 +H 2.52752 3.45704 -1.43694 + +11 +-1137.66 +C 2.14362 0.44503 0.69819 +N 1.92133 0.30412 -0.73686 +C 2.99765 1.08510 -0.99322 +N 3.41421 2.05689 -1.78371 +O 4.04405 2.95732 -0.87773 +C 3.80591 2.53340 0.41898 +C 3.23916 1.31358 0.32097 +H 2.42007 -0.51120 1.15382 +H 1.32141 0.90469 1.25138 +H 2.00622 -0.65860 -1.05039 +H 3.99191 3.26662 1.18844 + +16 +-1555.58 +C 0.87939 1.04234 -0.54615 +O -0.24331 0.39336 0.07025 +C 0.93632 -0.39419 -0.11233 +C 1.60314 -0.87271 1.14538 +C 1.26255 -0.27885 2.53292 +N 1.47401 -1.62628 3.11891 +C 1.15270 -2.20333 1.79113 +H 0.80875 1.25841 -1.60461 +H 1.41001 1.78542 0.03495 +H 0.92902 -1.16661 -0.87031 +H 2.69160 -0.86974 0.97081 +H 0.23506 0.08372 2.65369 +H 1.94854 0.49077 2.89842 +H 2.43915 -1.79063 3.40604 +H 1.74268 -3.08383 1.52032 +H 0.08957 -2.44079 1.66522 + +16 +-1579.89 +C -1.24455 -0.00165 0.98193 +C -0.60876 -1.00865 -0.00105 +C 0.89585 -1.21523 0.25273 +N 1.67622 -0.00033 -0.09338 +C 0.89737 1.21321 0.25655 +C -0.60805 1.00823 0.00171 +O -0.82037 0.00181 -1.07271 +H -0.86678 -0.00314 2.00685 +H -2.33900 -0.00102 0.99006 +H -1.18833 -1.92129 -0.16351 +H 1.07392 -1.48302 1.30020 +H 1.26631 -2.04501 -0.35930 +H 1.74244 0.00079 -1.11634 +H 1.26757 2.04431 -0.35264 +H 1.07488 1.47744 1.30476 +H -1.18711 1.92211 -0.15755 + +16 +-1543.16 +C -1.72287 0.59429 0.22949 +O -1.52807 -0.77937 -0.33874 +C -0.18756 -0.65954 0.20854 +C 1.07511 -1.00840 -0.52879 +N 2.01522 0.05223 -0.06893 +C 1.13178 1.11706 0.49493 +C -0.23018 0.84914 -0.10484 +H -2.44297 1.16632 -0.36038 +H -2.01571 0.56725 1.28506 +H -0.17096 -0.96607 1.26675 +H 1.45119 -2.00314 -0.27149 +H 0.96036 -0.94931 -1.61736 +H 2.59937 -0.31443 0.68391 +H 1.11768 1.06387 1.58977 +H 1.51500 2.10021 0.20724 +H -0.17733 1.12530 -1.17331 + +13 +-1299.08 +C 0.73507 -1.24532 0.60974 +N -0.55323 -1.51466 -0.04382 +N -1.57731 -0.61298 0.04219 +C -1.27023 0.65041 0.05939 +C 0.12161 1.14682 0.05501 +O 0.96094 0.64227 -1.00451 +C 1.19697 0.14176 0.31896 +H 1.47821 -1.97317 0.26988 +H 0.62145 -1.37353 1.69138 +H -0.36978 -1.71031 -1.03253 +H -2.07744 1.39902 0.10003 +H 0.27692 2.16774 0.37418 +H 2.09929 0.43253 0.83318 + +13 +-1312.66 +C 1.04572 1.16138 -0.19854 +N -0.18132 1.34562 0.56707 +N -1.33857 0.81216 0.12086 +C -1.42856 -0.47248 -0.01285 +O -0.51213 -1.47077 0.14663 +C 0.88101 -1.33024 0.13288 +C 1.59132 -0.21804 -0.07355 +H 1.79393 1.85166 0.20869 +H 0.90603 1.42950 -1.25173 +H -0.31752 2.34871 0.70706 +H -2.39396 -0.92901 -0.28330 +H 1.32994 -2.30919 0.25039 +H 2.67324 -0.30555 -0.12603 + +12 +-1285.95 +C 2.33122 0.04398 0.51856 +O 1.30429 0.65388 -0.32853 +C 2.20228 1.54168 -0.78405 +C 2.27086 2.88833 -0.94646 +N 3.47294 3.24580 -0.34374 +C 3.96440 2.17184 0.40207 +C 3.20828 1.10721 0.01666 +H 2.56158 -0.97232 0.18480 +H 2.10011 0.05937 1.58696 +H 1.56815 3.63426 -1.29061 +H 3.79782 4.19847 -0.24805 +H 4.69723 2.32938 1.17909 + +15 +-1588.99 +C 0.95284 -0.00155 0.01289 +C 2.47331 0.00818 0.01211 +C 3.02739 1.43282 0.00000 +C 4.47139 1.43282 0.00000 +C 5.66155 1.43282 0.00000 +C 7.19352 1.43204 0.00001 +C 8.39330 1.43143 0.00001 +H 0.58084 -1.03091 0.02121 +H 0.55683 0.49545 -0.87839 +H 0.55769 0.50947 0.89660 +H 2.83574 -0.54396 -0.86402 +H 2.83652 -0.52936 0.89696 +H 2.65502 1.97841 0.87510 +H 2.65497 1.96347 -0.88421 +H 9.45824 1.43096 0.00002 + +11 +-1148.05 +C 2.07695 0.13484 0.55428 +O 1.52401 0.59474 -0.71246 +C 2.53240 1.47378 -0.83672 +C 2.59433 2.81589 -1.01826 +N 3.35264 3.23562 0.05937 +N 3.53761 2.26299 1.00226 +C 3.11533 1.17001 0.36784 +H 2.42464 -0.90008 0.48282 +H 1.41201 0.26243 1.41237 +H 2.09918 3.51944 -1.67202 +H 3.62672 4.18380 0.29553 + +13 +-1306.5 +C 1.69509 -0.45435 0.17438 +O 0.87234 -1.64389 0.02916 +C -0.17953 -0.86294 -0.59679 +C -1.40587 -0.54549 0.27759 +N -1.35758 0.62781 0.82160 +N -0.14165 1.17635 0.50335 +C 0.64536 0.42649 -0.50085 +H 2.62932 -0.56064 -0.38708 +H 1.92641 -0.24633 1.22376 +H -0.40574 -1.21582 -1.60596 +H -2.24648 -1.24812 0.36271 +H -0.18139 2.19311 0.42881 +H 0.89245 0.93295 -1.43430 + +12 +-1222.34 +C 1.85107 -0.40306 -0.01162 +O 1.01893 -1.57677 0.18341 +C -0.05807 -0.95263 -0.55623 +C -1.20746 -0.36526 0.26945 +N -1.13459 0.91280 0.46608 +O 0.06231 1.41490 -0.15664 +C 0.75249 0.30814 -0.79889 +H 2.75170 -0.64398 -0.58474 +H 2.12964 0.05587 0.94151 +H -0.35497 -1.52343 -1.43776 +H -2.02639 -1.00106 0.63521 +H 0.98757 0.52470 -1.84378 + +10 +-1050.61 +C 2.04021 0.05445 0.52761 +O 1.51805 0.58470 -0.72337 +C 2.51042 1.49182 -0.75803 +C 2.54248 2.84552 -0.81746 +O 3.20101 3.27160 0.31591 +N 3.42128 2.16732 1.17370 +C 3.06047 1.11650 0.44200 +H 2.40978 -0.96740 0.40081 +H 1.34566 0.11283 1.36994 +H 2.07989 3.62034 -1.40771 + +11 +-1145.25 +C 2.15394 0.42750 -0.47944 +O 1.77500 0.81110 0.86637 +C 2.99099 1.35886 1.07202 +N 3.18895 2.59136 1.51482 +N 3.92576 3.13401 0.51023 +C 3.97005 2.34161 -0.62057 +C 3.40189 1.16139 -0.22835 +H 1.49471 0.82759 -1.25423 +H 2.24873 -0.65864 -0.56967 +H 4.24536 4.09162 0.61427 +H 4.29521 2.73688 -1.57166 + +10 +-1047.64 +C 1.97793 0.48252 0.51870 +O 1.57650 0.66984 -0.86045 +C 2.79124 1.17474 -1.16507 +N 2.98613 2.33651 -1.77354 +O 3.74042 3.06958 -0.83322 +C 3.80272 2.36231 0.34340 +C 3.23314 1.14176 0.14045 +H 2.05350 -0.57983 0.76920 +H 1.34172 1.00687 1.23676 +H 4.18247 2.91025 1.19279 + +16 +-1570.9 +C -1.25197 -0.00158 0.94498 +C -0.59700 -1.01615 -0.01878 +C 0.89843 -1.20849 0.26882 +O 1.65561 -0.00085 0.08483 +C 0.89895 1.20662 0.27252 +C -0.59665 1.01568 -0.01521 +N -0.83879 0.00129 -1.11017 +H -0.90885 -0.00334 1.98293 +H -2.34886 -0.00152 0.93423 +H -1.14049 -1.95831 -0.13875 +H 1.05258 -1.55937 1.29513 +H 1.32252 -1.96094 -0.40413 +H 1.32314 1.96081 -0.39829 +H 1.05322 1.55432 1.29972 +H -1.13979 1.95827 -0.13261 +H -1.79893 0.00221 -1.45441 + +14 +-1444.86 +C 0.71888 -1.22359 0.51302 +O -0.60392 -1.56332 0.04223 +C -1.53134 -0.56492 -0.05549 +C -1.26127 0.74314 0.01366 +C 0.08594 1.25768 0.19007 +N 1.05191 0.95105 -0.86488 +C 1.14203 0.21376 0.39620 +H 1.42945 -1.86232 -0.02303 +H 0.75772 -1.51519 1.56911 +H -2.51721 -0.96496 -0.25082 +H -2.06888 1.45828 -0.10722 +H 0.18904 2.21248 0.69110 +H 1.76333 1.67991 -0.91806 +H 1.99940 0.44074 1.01680 + +12 +-1230.57 +C -1.34137 0.67113 0.24571 +O -1.48506 -0.74058 0.41693 +C -0.34304 -1.48631 0.43719 +C 0.93990 -1.11712 0.33238 +C 1.42737 0.27525 0.20556 +N 0.83923 1.31488 -0.29100 +O -0.43750 1.01819 -0.80638 +H -2.32505 1.06421 -0.02918 +H -1.06157 1.13873 1.19919 +H -0.61551 -2.53114 0.54774 +H 1.72017 -1.86946 0.37615 +H 2.45030 0.42309 0.59198 + +13 +-1300.46 +C -0.46268 1.38246 -0.20999 +O -1.55291 0.47975 -0.11216 +C -1.22586 -0.84667 -0.50676 +C -0.23354 -1.38379 0.47947 +N 1.01066 -1.02282 0.56608 +N 1.52833 -0.17464 -0.41109 +C 0.89787 0.92146 -0.71131 +H -0.32168 1.87408 0.75666 +H -0.78528 2.16488 -0.90426 +H -0.85083 -0.87304 -1.53216 +H -2.13376 -1.45361 -0.45287 +H -0.61934 -2.08038 1.24169 +H 1.40795 1.61424 -1.39945 + +21 +-2050.05 +C 0.70329 0.86578 -0.00315 +C 2.19908 0.61306 -0.10194 +C 2.98964 1.92185 -0.11492 +C 4.49326 1.65960 -0.22424 +C 5.27348 2.94352 -0.23507 +C 6.19424 3.26740 0.68489 +C 6.97728 4.53981 0.67228 +H 0.15857 -0.08356 0.00939 +H 0.34684 1.45048 -0.85742 +H 0.45674 1.41100 0.91367 +H 2.40774 0.04256 -1.01429 +H 2.51585 -0.00422 0.74664 +H 2.77698 2.48759 0.80085 +H 2.65844 2.54130 -0.95826 +H 4.70829 1.11553 -1.15178 +H 4.81638 1.01692 0.60405 +H 5.06772 3.62853 -1.05596 +H 6.40669 2.58160 1.50307 +H 6.70146 5.18754 -0.16594 +H 8.04631 4.31861 0.59599 +H 6.80526 5.09221 1.60105 + +13 +-1299.35 +C 0.87283 -1.04319 0.91339 +C 1.14671 -0.30765 -0.37464 +C 0.91425 1.14134 -0.55470 +O -0.36354 1.57763 -0.09465 +C -1.30895 0.62528 0.02549 +N -1.16017 -0.65338 -0.05366 +N 0.03846 -1.23404 -0.28075 +H 1.50148 -1.88782 1.16759 +H 0.46057 -0.51157 1.76233 +H 1.99662 -0.64702 -0.95641 +H 1.67716 1.71079 -0.01456 +H 0.99297 1.41072 -1.61339 +H -2.28753 1.07918 0.23995 + +14 +-1425.35 +C 0.87334 -1.11576 0.93859 +C 1.12069 -0.38681 -0.35969 +C 0.85779 1.07642 -0.50077 +O -0.24724 1.45049 0.33215 +N -1.46734 0.81309 -0.01548 +C -1.39203 -0.46998 -0.20023 +C -0.11564 -1.22020 -0.19468 +H 1.48661 -1.98171 1.15837 +H 0.59610 -0.54166 1.81719 +H 1.90585 -0.73975 -1.01339 +H 1.73177 1.64906 -0.17641 +H 0.63633 1.34408 -1.53982 +H -2.31238 -1.03455 -0.41959 +H -0.14983 -2.16426 -0.72760 + +13 +-1288.68 +C 0.70304 -1.19327 0.53452 +O -0.45130 -1.43936 -0.27796 +N -1.55067 -0.58381 -0.00920 +C -1.26453 0.67820 0.11066 +C 0.11058 1.21559 0.18008 +N 1.01687 0.91118 -0.93051 +C 1.19405 0.20314 0.34204 +H 1.47741 -1.90763 0.23824 +H 0.44961 -1.38176 1.58430 +H -2.09034 1.39615 0.23623 +H 0.22848 2.18404 0.64941 +H 1.71913 1.64249 -1.04133 +H 2.06774 0.44222 0.93049 + +12 +-1217.83 +C 0.70033 -1.20320 0.54622 +O -0.47420 -1.44374 -0.23979 +N -1.55316 -0.56577 0.04436 +C -1.24432 0.69414 0.09866 +C 0.14056 1.19730 0.06368 +O 0.98132 0.71851 -0.99997 +C 1.20120 0.17729 0.31127 +H 1.45710 -1.93423 0.24722 +H 0.46511 -1.36530 1.60349 +H -2.04806 1.43433 0.23998 +H 0.30156 2.20889 0.41075 +H 2.10008 0.43878 0.84562 + +14 +-1423.05 +C 1.02506 1.19220 -0.14121 +O -0.19856 1.20101 0.60191 +N -1.27853 0.85431 -0.22922 +C -1.41241 -0.43560 -0.30051 +C -0.52616 -1.46400 0.37311 +C 0.92939 -1.34271 0.02212 +C 1.59336 -0.19757 -0.22702 +H 1.72981 1.83251 0.39853 +H 0.88034 1.61954 -1.13989 +H -2.25323 -0.82877 -0.89473 +H -0.87996 -2.44308 0.02915 +H -0.67321 -1.42607 1.45629 +H 1.48250 -2.27817 -0.03255 +H 2.64583 -0.25315 -0.49442 + +13 +-1287.26 +C 0.91673 -1.04166 0.94562 +C 1.15978 -0.32836 -0.34719 +C 0.87324 1.13127 -0.49758 +O -0.25325 1.49735 0.31402 +N -1.41864 0.74343 0.00957 +C -1.18631 -0.51823 -0.18482 +N 0.00384 -1.22726 -0.19386 +H 1.49395 -1.92875 1.16564 +H 0.48618 -0.52276 1.79175 +H 1.91137 -0.70151 -1.02736 +H 1.73252 1.72069 -0.16469 +H 0.66176 1.38872 -1.54130 +H -2.03562 -1.17463 -0.43605 + +13 +-1304.21 +C 1.01164 1.14356 -0.28100 +O -0.13388 1.31319 0.55711 +N -1.32106 0.86405 -0.05888 +C -1.39911 -0.42756 -0.08601 +N -0.48824 -1.41707 0.20637 +C 0.88091 -1.31439 0.17725 +C 1.60589 -0.21716 -0.07311 +H 1.74012 1.89945 0.02998 +H 0.77225 1.32569 -1.33490 +H -2.35286 -0.86256 -0.43013 +H -0.83862 -2.36906 0.19546 +H 1.37935 -2.26777 0.33676 +H 2.68762 -0.28988 -0.11854 + +12 +-1221.64 +C 1.02472 1.15891 -0.28768 +O -0.11121 1.29667 0.56004 +N -1.28008 0.85796 -0.07691 +C -1.40765 -0.42891 -0.08403 +O -0.52586 -1.41010 0.26894 +C 0.87217 -1.29050 0.21387 +C 1.59119 -0.20501 -0.09634 +H 1.75726 1.90412 0.03893 +H 0.78285 1.36092 -1.33707 +H -2.34817 -0.89754 -0.41076 +H 1.31127 -2.26171 0.40513 +H 2.67087 -0.29506 -0.16417 + +14 +-1428.46 +C 1.47113 0.07220 0.49491 +C 2.74294 -0.07492 -0.26039 +C 3.46940 1.11050 -0.83070 +C 4.05460 0.34153 0.32847 +C 4.88195 -0.84320 0.10450 +N 4.28153 -1.78577 -0.54410 +O 2.95036 -1.36983 -0.87350 +H 1.39808 1.04925 0.98367 +H 1.39282 -0.69923 1.26746 +H 0.61657 -0.03278 -0.18058 +H 3.07684 2.10064 -0.63513 +H 3.92405 1.00001 -1.80869 +H 4.06394 0.78873 1.31196 +H 5.91680 -0.90001 0.47144 + +16 +-1585.91 +C 1.47418 0.26283 -0.27175 +C 2.82687 -0.20263 0.11612 +C 3.08519 -1.63290 0.45583 +N 4.27162 -1.97371 -0.35133 +C 5.07374 -0.75036 -0.52428 +C 4.06350 0.34556 -0.48706 +O 3.63028 0.76425 0.81495 +H 1.47186 1.32308 -0.54352 +H 0.77315 0.12542 0.55664 +H 1.10458 -0.30511 -1.13060 +H 2.25137 -2.28694 0.18473 +H 3.29529 -1.74860 1.52505 +H 4.82070 -2.68828 0.12047 +H 5.79913 -0.64057 0.28920 +H 5.60718 -0.78017 -1.47853 +H 4.03482 1.02139 -1.32400 + +21 +-2049.96 +C 1.14840 0.26884 -0.71448 +C 2.61847 0.52690 -0.42650 +C 2.92057 2.02434 -0.35485 +C 4.41071 2.27836 -0.10097 +C 4.74568 3.74783 0.02672 +C 4.57844 4.59453 -1.20452 +C 5.20971 4.26662 1.17410 +H 0.95424 -0.80755 -0.76183 +H 0.85288 0.70887 -1.67260 +H 0.51338 0.69460 0.06957 +H 3.22463 0.06206 -1.21230 +H 2.88963 0.04650 0.52046 +H 2.32415 2.48216 0.44444 +H 2.61409 2.49671 -1.29601 +H 5.00482 1.84985 -0.91770 +H 4.71240 1.74284 0.80845 +H 5.12885 4.15878 -2.04452 +H 4.95461 5.61255 -1.05601 +H 3.52201 4.67112 -1.48046 +H 5.34797 3.65555 2.06160 +H 5.46604 5.31886 1.26098 + +16 +-1582.64 +C 1.49468 0.18323 -0.37886 +C 2.84667 -0.10384 0.18802 +C 3.14687 -1.51012 0.61410 +O 4.38196 -1.89696 -0.01839 +C 5.05532 -0.72026 -0.50071 +C 4.06545 0.39297 -0.49354 +N 3.61656 1.01973 0.74770 +H 1.40613 1.21645 -0.73170 +H 0.72400 0.02081 0.38196 +H 1.28371 -0.47833 -1.22528 +H 2.37269 -2.21955 0.30578 +H 3.27394 -1.58372 1.69975 +H 5.90772 -0.51103 0.15315 +H 5.42615 -0.92714 -1.50867 +H 3.99317 0.96122 -1.40839 +H 4.18324 0.71212 1.54094 + +14 +-1425.16 +C 0.96961 0.00493 0.54699 +C 2.39306 -0.03550 0.11177 +C 2.83153 0.73735 -1.10146 +O 4.22771 1.11020 -1.19945 +N 4.97030 -0.08720 -1.45915 +C 4.17611 -1.10571 -1.42318 +C 2.78139 -0.75864 -1.15456 +H 0.78137 0.90863 1.13462 +H 0.74372 -0.86287 1.17410 +H 0.27841 0.00030 -0.30208 +H 3.07210 -0.06952 0.95635 +H 2.10672 1.30616 -1.66816 +H 4.48974 -2.14717 -1.58252 +H 2.02144 -1.21694 -1.77130 + +16 +-1558.06 +C 0.95577 0.09821 -0.21211 +C 2.42432 -0.01579 0.01524 +C 3.27722 -0.80870 -0.93534 +C 3.39397 0.69820 -0.90067 +C 4.60247 1.32905 -0.33367 +N 5.70488 1.22438 -0.99659 +O 6.71774 1.88880 -0.29552 +H 0.56854 0.99697 0.27786 +H 0.44113 -0.76980 0.21165 +H 0.70606 0.15606 -1.27657 +H 2.66135 -0.08117 1.07148 +H 2.81621 -1.25528 -1.80904 +H 4.09315 -1.39420 -0.52482 +H 2.98060 1.23420 -1.74956 +H 4.51518 1.86912 0.62446 +H 7.49486 1.74393 -0.86711 + +16 +-1615.12 +C 0.97570 0.03794 -0.14738 +C 2.45760 0.02009 0.01579 +C 3.31834 -0.72683 -0.96757 +C 3.33293 0.78687 -0.95434 +C 4.51619 1.56392 -0.50244 +N 5.25411 1.05382 0.52218 +O 4.80854 2.62405 -1.03885 +H 0.55463 0.92256 0.34060 +H 0.53562 -0.84990 0.31745 +H 0.67590 0.05460 -1.20039 +H 2.73561 -0.00455 1.06246 +H 2.84281 -1.21225 -1.81340 +H 4.18052 -1.26643 -0.59505 +H 2.82650 1.26717 -1.78869 +H 5.03149 0.18537 0.98308 +H 6.05696 1.58411 0.83034 + +18 +-1717.52 +C 1.05582 0.02943 -0.08511 +C 2.54777 0.03661 -0.09815 +C 3.29854 -0.62631 -1.21839 +C 3.34180 0.88210 -1.07518 +N 2.60452 1.68267 -2.07799 +C 4.63162 1.51106 -0.56830 +O 5.43593 1.88494 -1.68561 +H 0.67962 0.92028 0.42698 +H 0.69300 -0.85044 0.45555 +H 0.62529 0.00240 -1.09105 +H 2.94142 -0.07115 0.90732 +H 2.72762 -1.06224 -2.03063 +H 4.18047 -1.20184 -0.95842 +H 2.35458 1.11871 -2.88813 +H 3.22362 2.41464 -2.43838 +H 5.20861 0.82724 0.06275 +H 4.41081 2.41301 0.01116 +H 5.52910 1.08500 -2.23030 + +16 +-1604.22 +C 0.91665 0.01187 -0.16630 +C 2.38947 -0.12597 0.01517 +C 3.22162 -0.81924 -1.02711 +C 3.33568 0.67170 -0.84471 +N 4.52019 1.23804 -0.29669 +C 4.53015 2.30631 0.55434 +O 5.55669 2.80961 0.99201 +H 0.54814 0.87383 0.39827 +H 0.40675 -0.88240 0.20461 +H 0.64152 0.14989 -1.21688 +H 2.65152 -0.28802 1.05500 +H 2.73517 -1.18282 -1.92519 +H 4.03406 -1.44954 -0.68267 +H 2.90581 1.28570 -1.63332 +H 5.43045 0.88527 -0.56896 +H 3.52343 2.67434 0.81210 + +18 +-1720.99 +C 1.00292 -0.10800 -0.07108 +C 2.49243 -0.06060 -0.04739 +C 3.29136 -0.70134 -1.15412 +C 3.26199 0.80001 -1.01789 +O 2.50003 1.48709 -2.02866 +C 4.48750 1.55050 -0.56479 +N 5.15694 2.07275 -1.75928 +H 0.59138 0.76374 0.44602 +H 0.65041 -1.00657 0.44408 +H 0.60043 -0.12510 -1.08848 +H 2.87383 -0.14524 0.96410 +H 2.75902 -1.13995 -1.99067 +H 4.19621 -1.23151 -0.88280 +H 3.10678 2.09925 -2.49315 +H 5.17137 0.91087 0.00283 +H 4.18808 2.38661 0.07526 +H 5.49083 1.28076 -2.30996 +H 5.99273 2.57771 -1.46635 + +16 +-1545.91 +C 0.15843 0.50894 -0.37313 +C 1.39599 -0.21332 0.03277 +C 2.12892 -1.08725 -0.94728 +C 2.73281 0.22238 -0.51027 +O 3.84893 0.11727 0.39315 +N 3.93490 1.34652 1.05660 +C 4.90854 1.28909 1.89815 +H 0.02168 1.39992 0.24793 +H -0.71515 -0.13689 -0.23967 +H 0.19009 0.82600 -1.42094 +H 1.35698 -0.52797 1.06914 +H 1.76027 -1.15525 -1.96369 +H 2.57592 -2.00143 -0.57501 +H 2.75927 1.01978 -1.24628 +H 5.14374 2.16222 2.52653 +H 5.53794 0.39265 2.03098 + +14 +-1447.67 +C 0.95449 -0.01075 0.05156 +C 2.43534 0.05293 0.03481 +C 3.28843 1.13912 -0.04057 +C 4.61805 0.64478 -0.02952 +C 4.54150 -0.72808 0.05465 +N 3.22363 -1.06189 0.10768 +O 2.75953 -2.36077 0.22550 +H 0.51919 0.99379 0.07548 +H 0.59607 -0.55668 0.93064 +H 0.58381 -0.51646 -0.84692 +H 2.98660 2.17773 -0.09496 +H 5.52916 1.22800 -0.07249 +H 5.30887 -1.48861 0.09610 +H 2.20321 -2.39673 -0.56866 + +14 +-1480.15 +C 1.03678 -0.08780 -0.00601 +C 2.49815 0.11227 0.00079 +C 3.30811 1.22807 0.00574 +C 4.64180 0.74967 0.00732 +C 4.55604 -0.61975 0.00061 +N 5.47356 -1.58770 -0.00865 +O 3.26117 -1.01775 -0.00046 +H 0.50929 0.87098 0.00281 +H 0.72394 -0.65715 0.87429 +H 0.72995 -0.63740 -0.90077 +H 2.97782 2.25743 0.00576 +H 5.55096 1.33315 0.00921 +H 5.18636 -2.55843 0.03776 +H 6.46703 -1.40538 0.04829 + +19 +-1898.25 +C 0.94693 -0.09106 0.02264 +C 2.46656 -0.04568 0.00945 +C 2.98428 1.39244 -0.00671 +C 4.51227 1.43347 -0.02305 +C 5.00543 2.81836 -0.01967 +C 5.41197 3.94862 -0.01408 +C 5.90720 5.32532 -0.00489 +H 0.59885 -1.12864 0.03713 +H 0.53226 0.39397 -0.86681 +H 0.54685 0.41377 0.90779 +H 2.83477 -0.58441 -0.87131 +H 2.84913 -0.56889 0.89359 +H 2.60761 1.92882 0.87377 +H 2.58998 1.91639 -0.88700 +H 4.88862 0.91340 -0.91174 +H 4.90794 0.90375 0.85139 +H 5.10703 6.02848 -0.25486 +H 6.71264 5.45407 -0.73421 +H 6.29719 5.59170 0.98212 + +16 +-1578.82 +C 0.94691 -0.00682 -0.06126 +C 2.47524 -0.05294 -0.01398 +C 2.97015 0.00549 1.42803 +C 3.04065 -1.24810 -0.75738 +C 3.35249 -0.58627 -2.04162 +N 3.33455 0.70080 -2.02929 +O 2.98458 1.09618 -0.71555 +H 0.58212 0.00054 -1.09455 +H 0.57222 0.91196 0.40393 +H 0.50383 -0.86422 0.45594 +H 4.06456 0.05039 1.46500 +H 2.63751 -0.86502 2.00251 +H 2.60897 0.91169 1.92732 +H 2.33512 -2.07157 -0.89005 +H 3.97466 -1.63324 -0.33709 +H 3.62231 -1.17796 -2.92763 + +16 +-1582.2 +C 1.01161 0.01361 -0.03787 +C 2.53275 -0.05214 -0.06339 +C 3.06962 -1.26048 -0.79417 +C 3.29983 -0.62951 -2.11552 +C 3.56308 -1.44875 -3.33250 +N 3.30373 0.66305 -2.11935 +O 3.04001 1.07726 -0.78970 +H 0.68125 0.93428 0.45470 +H 0.58883 -0.84093 0.49904 +H 0.59386 0.03339 -1.05034 +H 2.91618 -0.01282 0.96168 +H 2.37884 -2.10445 -0.83989 +H 4.03509 -1.58552 -0.39457 +H 3.69705 -0.80558 -4.20614 +H 2.71823 -2.12058 -3.50683 +H 4.46803 -2.04294 -3.18025 + +18 +-1719.14 +C 0.97875 -0.10144 0.31316 +C 2.38640 0.17875 -0.17243 +C 3.20977 1.18392 0.63603 +C 4.11080 -0.01275 0.97191 +C 5.54482 0.00699 0.44270 +N 6.35596 1.01964 1.12378 +O 3.28109 -0.90504 0.17799 +H 0.54411 -0.94534 -0.23204 +H 0.33638 0.76961 0.15094 +H 0.96059 -0.34283 1.38089 +H 2.41918 0.36304 -1.25320 +H 2.70433 1.62694 1.49865 +H 3.66913 1.97485 0.03684 +H 4.06470 -0.30461 2.02913 +H 5.55968 0.20009 -0.63602 +H 6.00384 -0.97442 0.60532 +H 6.04585 1.94962 0.84465 +H 7.31979 0.94087 0.79908 + +16 +-1571.34 +C 0.94827 -0.06725 0.32529 +C 2.38002 -0.04810 -0.18762 +C 2.78120 1.33132 -0.70122 +C 3.90482 1.25357 -1.72668 +C 4.49853 -0.12250 -1.82013 +N 3.84029 -1.21751 -1.59534 +O 2.48757 -0.97362 -1.27315 +H 0.80928 0.64500 1.14398 +H 0.68579 -1.06868 0.68327 +H 0.23971 0.17261 -0.47557 +H 3.04985 -0.36825 0.62146 +H 3.07333 1.96698 0.14309 +H 1.92674 1.83381 -1.17170 +H 4.70186 1.96034 -1.47249 +H 3.54195 1.52435 -2.72488 +H 5.54728 -0.19641 -2.14980 + +14 +-1464.21 +C 0.96790 -0.06321 -0.00961 +C 2.42785 0.12782 0.00083 +C 3.25308 1.22470 0.00651 +C 4.55677 0.68017 0.01581 +C 5.85273 1.39228 0.02529 +N 4.52455 -0.65833 0.01581 +O 3.18414 -1.00163 0.00620 +H 0.44541 0.89840 -0.00195 +H 0.64859 -0.63037 0.86993 +H 0.65875 -0.61124 -0.90500 +H 2.96038 2.26367 0.00435 +H 5.70698 2.47742 0.01217 +H 6.44825 1.12122 -0.85247 +H 6.42479 1.13929 0.92378 + +14 +-1496.1 +C 1.09801 -0.10069 0.26181 +C 2.39344 0.01328 -0.03357 +C 3.20043 1.27265 -0.10563 +C 4.53048 0.82255 -0.71881 +C 4.46927 -0.68448 -0.69565 +O 5.37043 -1.44933 -0.99451 +N 3.19374 -1.04465 -0.32679 +H 0.59845 -1.06382 0.28382 +H 0.49827 0.77516 0.48529 +H 3.36775 1.67584 0.89890 +H 2.72265 2.04272 -0.71915 +H 4.61887 1.15838 -1.75660 +H 5.38372 1.18174 -0.13766 +H 2.91185 -2.01518 -0.30243 + +14 +-1495.37 +C 1.02785 0.07634 0.03877 +C 2.50595 -0.02897 -0.03022 +C 3.27777 -1.12083 -0.03997 +C 4.73714 -0.75472 -0.12248 +C 4.63669 0.76194 -0.16044 +O 5.55895 1.55585 -0.23070 +N 3.29163 1.07993 -0.10013 +H 0.55793 -0.91243 0.04970 +H 0.64042 0.62316 -0.82680 +H 0.72282 0.60538 0.94722 +H 2.92060 -2.13924 0.00531 +H 5.28380 -1.07813 0.76592 +H 5.19437 -1.12967 -1.04060 +H 2.96559 2.03608 -0.11136 + +16 +-1615.54 +C 0.89514 0.01283 0.19838 +C 2.39796 0.07313 -0.01399 +C 2.80673 -0.03975 -1.47672 +C 3.15419 1.14305 0.82061 +C 3.99547 -0.05348 1.30382 +O 5.06659 -0.24412 1.82381 +N 3.08498 -0.93856 0.80979 +H 0.63262 0.02932 1.26213 +H 0.47084 -0.90014 -0.23425 +H 0.40314 0.86833 -0.27682 +H 3.89608 -0.04101 -1.59868 +H 2.41356 0.80530 -2.05229 +H 2.42087 -0.96133 -1.92596 +H 2.58836 1.62919 1.62092 +H 3.71668 1.88641 0.25140 +H 3.41527 -1.85804 0.54968 + +18 +-1716.62 +C 0.98484 -0.07060 0.10895 +C 2.48941 0.07055 0.00572 +C 3.15403 1.13219 0.90645 +C 4.20244 0.04115 1.22209 +C 5.48700 0.03612 0.39041 +O 6.32299 1.12051 0.78423 +N 3.20387 -0.96814 0.77989 +H 0.63917 -0.95852 -0.43111 +H 0.48912 0.80017 -0.33276 +H 0.64939 -0.15406 1.14867 +H 2.82192 0.12986 -1.03912 +H 2.55913 1.43319 1.77736 +H 3.51268 2.03002 0.39630 +H 4.43710 -0.03821 2.29081 +H 5.29382 0.12300 -0.68401 +H 6.04647 -0.88935 0.56066 +H 5.86475 1.94639 0.55386 +H 3.56996 -1.74465 0.23143 + +16 +-1633.93 +C 0.99033 -0.01265 0.05674 +C 2.50679 -0.00372 0.06516 +C 3.10405 1.16671 0.83573 +C 4.48436 0.65507 1.24327 +C 4.27804 -0.83685 1.32814 +O 5.06020 -1.65255 1.78266 +N 3.06441 -1.13922 0.74224 +H 0.61302 -0.88908 -0.48073 +H 0.59946 0.88421 -0.43380 +H 0.58395 -0.05296 1.07316 +H 2.88938 -0.01673 -0.96282 +H 2.51696 1.38229 1.73777 +H 3.15471 2.08373 0.24120 +H 5.23227 0.86638 0.47335 +H 4.80016 1.06420 2.20561 +H 2.84278 -2.10792 0.54618 + +21 +-2046.72 +C 0.98421 0.46693 -1.25704 +C 2.40488 0.31605 -0.73647 +C 3.03699 1.67277 -0.42419 +C 4.47488 1.51188 0.07404 +C 5.10923 2.86941 0.39117 +C 6.53425 2.84681 0.87925 +C 7.31851 1.77566 1.05913 +H 0.55479 -0.51566 -1.47438 +H 0.96575 1.05713 -2.17806 +H 0.34663 0.96116 -0.51799 +H 3.00741 -0.21258 -1.48540 +H 2.39328 -0.30590 0.16711 +H 2.43857 2.18998 0.33512 +H 3.02783 2.29788 -1.32489 +H 5.06586 0.99504 -0.69234 +H 4.47890 0.88137 0.97186 +H 4.50383 3.37731 1.15348 +H 5.07594 3.49927 -0.50730 +H 6.95532 3.82615 1.10560 +H 6.98178 0.76531 0.85859 +H 8.33664 1.89322 1.41847 + +14 +-1483.68 +C 0.98751 -0.03872 -0.00800 +C 2.46756 0.05644 -0.00021 +C 3.30249 1.15486 0.00340 +C 4.63490 0.67793 0.01063 +C 4.58723 -0.69701 0.01122 +O 5.57885 -1.57950 0.01695 +N 3.26473 -1.06473 0.00448 +H 0.53019 0.95575 0.00073 +H 0.63222 -0.58300 0.87283 +H 0.64075 -0.56373 -0.90378 +H 2.98846 2.19104 0.00110 +H 5.53990 1.27120 0.01497 +H 5.21716 -2.47987 0.01573 +H 2.92005 -2.01322 0.00317 + +16 +-1580.87 +C 0.94723 0.02591 0.13551 +C 2.46174 0.07222 -0.01215 +C 3.18268 1.09209 0.90933 +C 4.15842 -0.05666 1.21178 +N 3.10719 -1.00718 0.80161 +C 2.92154 0.03472 -1.52411 +O 3.08522 -0.96437 -2.22570 +H 0.63853 -0.00649 1.18659 +H 0.52866 -0.85558 -0.36281 +H 0.49079 0.91356 -0.31550 +H 2.60104 1.42295 1.77811 +H 3.62215 1.96728 0.42312 +H 5.04531 -0.07356 0.56782 +H 4.47520 -0.14458 2.25431 +H 3.43681 -1.79663 0.24014 +H 3.12292 1.03138 -1.95269 + +16 +-1584.58 +C 0.92529 -0.07573 -0.07532 +C 2.38997 0.15837 -0.20917 +C 3.25161 -0.58341 -1.18072 +C 2.72541 -1.62605 -2.10487 +N 2.87625 0.78235 -1.40544 +C 3.81427 1.79772 -1.34833 +O 3.83685 2.78015 -2.07833 +H 0.45781 0.77029 0.43854 +H 0.74171 -0.97566 0.51954 +H 0.42458 -0.19391 -1.04119 +H 2.83611 0.49621 0.71934 +H 4.28970 -0.75531 -0.91979 +H 1.76670 -1.34967 -2.55452 +H 2.59407 -2.57110 -1.56899 +H 3.43654 -1.79560 -2.91971 +H 4.57070 1.64375 -0.55968 + +16 +-1582.53 +C 0.97496 -0.02746 0.08098 +C 2.48332 0.08370 -0.00587 +C 3.16155 1.09048 0.94149 +C 4.17376 -0.03293 1.23255 +N 3.16737 -1.00898 0.72499 +C 5.51405 -0.04822 0.42721 +O 5.65382 -0.21398 -0.78536 +H 0.61349 -0.88249 -0.50028 +H 0.50238 0.87308 -0.32488 +H 0.62993 -0.14919 1.11378 +H 2.82447 0.18147 -1.04515 +H 2.56543 1.38268 1.81425 +H 3.56014 1.99126 0.46662 +H 4.36997 -0.15543 2.30503 +H 3.55893 -1.71750 0.10020 +H 6.41041 0.09129 1.05512 + +16 +-1602.35 +C 0.92482 0.09475 0.18393 +C 2.42471 -0.04914 0.04321 +C 3.28693 1.04375 0.70466 +C 4.07219 -0.06833 1.41152 +N 2.98805 -0.95651 1.03181 +C 2.97725 -2.31944 1.06313 +O 3.74750 -3.02120 1.70571 +H 0.41317 -0.81478 -0.14815 +H 0.56153 0.92281 -0.43351 +H 0.62543 0.29239 1.21920 +H 2.74166 -0.30640 -0.97466 +H 2.74709 1.70645 1.39115 +H 3.87240 1.65645 0.01283 +H 5.02661 -0.33468 0.94830 +H 4.18692 0.05320 2.49093 +H 2.18246 -2.74767 0.43093 + +12 +-1352.6 +C 1.04160 0.01249 -0.15185 +C 2.35801 -0.04131 0.05364 +C 3.19393 -1.20986 0.19627 +C 4.44866 -0.78200 0.38700 +N 4.49852 0.58764 0.38011 +C 3.24938 1.15674 0.17957 +O 2.94979 2.33133 0.12037 +H 0.53748 0.97094 -0.24058 +H 0.44021 -0.88450 -0.23586 +H 2.85847 -2.23302 0.15501 +H 5.34091 -1.37449 0.53223 +H 5.32964 1.14794 0.50348 + +14 +-1489.72 +C 1.05741 -0.05486 0.16280 +C 2.37917 0.04509 -0.00698 +C 3.21829 1.28390 -0.05044 +C 4.48428 0.79508 -0.74055 +N 4.50797 -0.62260 -0.52035 +C 3.26140 -1.12943 -0.23869 +O 2.94518 -2.30127 -0.20214 +H 0.56830 -1.02570 0.15697 +H 0.43809 0.82219 0.31319 +H 3.44459 1.60976 0.97134 +H 2.75156 2.11050 -0.59365 +H 4.44311 0.96852 -1.82147 +H 5.39205 1.25130 -0.33704 +H 5.23256 -1.25097 -0.84354 + +12 +-1335.24 +C 0.98600 -0.00167 -0.00566 +C 2.46303 0.06047 -0.00274 +C 3.27742 1.11673 0.00198 +C 4.60031 0.51631 0.00295 +N 4.61724 -0.77214 -0.00056 +C 3.30068 -1.15953 -0.00415 +O 2.85979 -2.29499 -0.00782 +H 0.54518 1.00051 0.00102 +H 0.62116 -0.53513 0.87783 +H 0.62431 -0.52209 -0.89816 +H 3.04910 2.16564 0.00445 +H 5.49199 1.16004 0.00646 + +14 +-1496.52 +C 0.99556 0.05068 0.03981 +C 2.46886 -0.03769 -0.02078 +C 3.28232 -1.10122 -0.05722 +C 4.72077 -0.72682 -0.11926 +N 4.63195 0.69642 -0.11677 +C 3.33858 1.15152 -0.06022 +O 2.97414 2.31045 -0.04609 +H 0.53631 -0.94255 0.01729 +H 0.60825 0.61936 -0.81157 +H 0.67811 0.54851 0.96142 +H 2.94535 -2.12771 -0.04356 +H 5.27998 -1.06090 0.75771 +H 5.20290 -1.06269 -1.04013 +H 5.40925 1.34090 -0.15272 + +18 +-1717.69 +C 0.84893 0.01940 -0.24165 +C 2.32376 -0.01655 0.06817 +C 2.62013 -0.03765 1.54797 +C 3.28181 -0.75775 -0.83890 +N 2.82298 -1.51268 -2.00648 +C 3.25075 0.75127 -0.85073 +O 4.37506 1.40082 -0.23686 +H 0.64436 0.16300 -1.30774 +H 0.36833 0.84494 0.29489 +H 0.37320 -0.91517 0.07261 +H 3.69248 -0.13865 1.75901 +H 2.11162 -0.88262 2.02599 +H 2.27068 0.88699 2.02025 +H 4.14787 -1.21479 -0.36046 +H 2.08907 -1.02090 -2.51433 +H 2.41477 -2.40031 -1.71445 +H 2.81901 1.24040 -1.71734 +H 5.19802 1.16513 -0.69627 + +19 +-1891.76 +C 1.08081 -0.44053 0.49452 +C 2.57690 -0.29744 0.26534 +C 2.96672 1.15635 -0.00108 +C 4.47265 1.29464 -0.23060 +C 4.86626 2.74919 -0.48709 +C 6.31577 2.87429 -0.70099 +C 7.49952 2.97787 -0.87499 +H 0.82559 -1.48710 0.68808 +H 0.51616 -0.10979 -0.38300 +H 0.75717 0.15290 1.35558 +H 2.87217 -0.92410 -0.58426 +H 3.11260 -0.67095 1.14571 +H 2.66591 1.77902 0.85034 +H 2.42531 1.52726 -0.88005 +H 4.77327 0.67289 -1.08384 +H 5.01463 0.91249 0.64410 +H 4.56841 3.37098 0.36504 +H 4.33298 3.12976 -1.36570 +H 8.55004 3.06849 -1.02878 + +16 +-1613.34 +C 0.93938 -0.02340 0.18221 +C 2.43930 0.02468 -0.07854 +C 2.76759 0.02779 -1.56814 +C 3.20461 1.07666 0.77440 +N 4.09760 -0.00817 1.19515 +C 3.26875 -0.99258 0.74854 +O 3.24394 -2.16811 1.01422 +H 0.71683 -0.05204 1.25445 +H 0.49205 -0.91393 -0.27264 +H 0.44239 0.85736 -0.23836 +H 3.84893 0.05573 -1.74357 +H 2.32956 0.90228 -2.06117 +H 2.37528 -0.87027 -2.05727 +H 2.66110 1.51357 1.61804 +H 3.72451 1.86160 0.21881 +H 4.56117 -0.15217 2.08151 + +14 +-1490.51 +C 0.99754 0.02410 -0.11758 +C 2.49944 -0.03056 0.08865 +C 3.14286 -1.23981 -0.55307 +C 4.04116 -0.87593 -1.47126 +N 4.09351 0.47703 -1.55166 +C 3.21073 1.08611 -0.67580 +O 3.04188 2.28809 -0.55400 +H 0.58257 0.94081 0.31599 +H 0.50475 -0.83059 0.35819 +H 0.73297 0.01971 -1.18160 +H 2.76730 0.02644 1.14816 +H 2.90706 -2.25980 -0.28571 +H 4.66277 -1.50671 -2.09098 +H 4.68537 1.00996 -2.17397 + +18 +-1721.11 +C 0.96633 -0.00612 0.05413 +C 2.48204 -0.01278 0.01604 +C 3.19798 1.03915 0.90172 +C 4.21409 -0.04257 1.31758 +N 5.36873 0.00278 0.40940 +C 3.19161 -1.11882 0.85125 +O 3.70319 -2.24803 0.11298 +H 0.56455 -0.86785 -0.48884 +H 0.57384 0.90098 -0.41692 +H 0.58660 -0.04580 1.08057 +H 2.83212 0.01576 -1.02548 +H 2.59069 1.39327 1.74460 +H 3.58543 1.91705 0.37520 +H 4.47855 -0.06158 2.37777 +H 5.17493 0.18652 -0.57197 +H 5.97496 -0.81454 0.46862 +H 2.57620 -1.47718 1.68690 +H 4.29343 -1.85696 -0.55123 + +16 +-1632.68 +C 0.99232 -0.01393 0.03316 +C 2.50737 0.01859 0.01901 +C 3.10332 1.16543 0.84163 +C 4.46903 0.63446 1.23712 +N 4.24432 -0.77226 1.37175 +C 3.13069 -1.19808 0.67432 +O 2.76844 -2.35632 0.57302 +H 0.61819 -0.84928 -0.56777 +H 0.57954 0.91323 -0.37614 +H 0.60447 -0.14443 1.04912 +H 2.87677 0.06515 -1.01260 +H 2.50134 1.34709 1.74164 +H 3.16379 2.10325 0.28142 +H 5.21277 0.78984 0.44973 +H 4.83238 1.05049 2.17946 +H 4.86498 -1.43899 1.81427 + +14 +-1475.85 +C 0.99294 -0.04639 -0.00691 +C 2.46027 0.10702 0.00049 +C 3.30269 1.20008 0.00261 +C 4.61183 0.68034 0.01022 +N 5.74888 1.38895 0.01457 +C 4.49845 -0.68741 0.01206 +O 3.18665 -1.04784 0.00623 +H 0.49600 0.92861 0.00144 +H 0.66158 -0.60517 0.87365 +H 0.66895 -0.58644 -0.90177 +H 2.99817 2.23627 -0.00110 +H 5.76208 2.40355 0.02290 +H 6.66653 0.95571 0.02998 +H 5.20554 -1.50346 0.01689 + +16 +-1599.82 +C 1.06413 0.06693 -0.01012 +C 2.54650 -0.02515 -0.05230 +C 3.29481 -1.12742 -0.05305 +C 4.72447 -0.75127 -0.05621 +N 5.32893 -1.09780 1.22777 +C 4.61346 0.75945 -0.33098 +O 3.25775 1.17280 -0.05318 +H 0.59904 -0.92337 -0.02649 +H 0.69429 0.62874 -0.87320 +H 0.74114 0.57944 0.90085 +H 2.92796 -2.14168 -0.02413 +H 5.27807 -1.24610 -0.86056 +H 4.80948 -0.62079 1.96627 +H 6.27150 -0.71510 1.26987 +H 4.82281 0.97888 -1.38572 +H 5.30151 1.35635 0.27742 + +18 +-1715.47 +C 0.82778 0.08872 -0.42630 +C 2.22756 -0.09194 0.07290 +C 2.44726 -0.11383 1.56284 +C 2.32870 1.27621 2.19494 +N 2.52079 1.20922 3.64334 +C 3.24271 -0.76182 -0.83008 +O 3.20542 0.66110 -0.65868 +H 0.78834 0.13467 -1.52067 +H 0.38879 1.01503 -0.04242 +H 0.19951 -0.74862 -0.10421 +H 3.43751 -0.52722 1.79178 +H 1.71660 -0.79493 2.01727 +H 1.34678 1.71418 1.98695 +H 3.08125 1.94884 1.76765 +H 1.77379 0.65814 4.06361 +H 2.43831 2.14713 4.03423 +H 2.91869 -1.15955 -1.78416 +H 4.07334 -1.29679 -0.38618 + +18 +-1735.44 +C 1.04996 -0.05553 0.07930 +C 2.56075 0.05768 -0.00076 +C 3.12787 1.18441 0.84867 +C 4.51560 0.67959 1.18739 +N 5.45548 0.95663 0.09045 +C 4.24329 -0.81418 1.36324 +O 3.16686 -1.15939 0.47242 +H 0.69892 -0.89966 -0.52426 +H 0.56542 0.85731 -0.27967 +H 0.72253 -0.24842 1.10655 +H 2.85906 0.17932 -1.04865 +H 2.55209 1.29674 1.77580 +H 3.11098 2.15109 0.33374 +H 4.91073 1.13172 2.10165 +H 5.16934 0.43308 -0.73954 +H 6.37313 0.58242 0.33359 +H 5.11069 -1.44640 1.15046 +H 3.90723 -1.02886 2.38368 + +14 +-1482.36 +C 0.89787 -0.00500 -0.00291 +C 2.38291 0.00987 -0.00342 +C 3.20380 1.12123 -0.00224 +O 2.88595 2.41019 -0.00026 +N 4.50537 0.68523 -0.00350 +C 4.53443 -0.68438 -0.00555 +C 3.23360 -1.13179 -0.00560 +H 0.48346 1.00796 0.01090 +H 0.52303 -0.53589 0.87807 +H 0.52246 -0.51228 -0.89745 +H 3.69347 2.94892 0.00040 +H 5.32394 1.27598 -0.00307 +H 5.47367 -1.22065 -0.00685 +H 2.92316 -2.16901 -0.00704 + +13 +-1318.72 +C 0.91262 0.04891 0.08507 +C 2.38829 0.10733 0.07254 +C 3.28568 1.14834 -0.04550 +C 4.55654 0.53350 -0.04439 +N 4.46808 -0.80055 0.05075 +N 3.15902 -1.00430 0.18720 +O 2.69602 -2.29567 0.25760 +H 0.47976 1.05243 0.09519 +H 0.55265 -0.48769 0.96748 +H 0.54793 -0.47052 -0.80680 +H 3.05767 2.20402 -0.13715 +H 5.53542 0.99547 -0.12647 +H 2.89864 -2.53449 -0.65873 + +16 +-1649.74 +C 0.55650 1.19538 0.65419 +C -0.85419 0.74639 0.42099 +C -0.87188 -0.01228 -0.85160 +C 0.52777 -0.01919 -1.38624 +N 1.20466 0.00025 -0.02454 +C 0.55736 -1.17664 0.68763 +C -0.85373 -0.73522 0.44168 +H 0.80591 2.13154 0.14476 +H 0.82684 1.25271 1.71317 +H -1.67386 1.34417 0.76691 +H -1.70518 -0.02201 -1.52499 +H 0.77633 -0.92587 -1.94572 +H 0.77565 0.87149 -1.97076 +H 0.82765 -1.20382 1.74741 +H 0.80741 -2.12614 0.20437 +H -1.67266 -1.32348 0.80423 + +13 +-1340. +C 0.98920 -0.03991 0.00596 +C 2.45252 0.12087 -0.00042 +C 3.30213 1.19880 -0.02985 +C 4.58961 0.62801 -0.03855 +N 5.71955 1.35049 -0.07791 +N 4.53422 -0.70322 -0.00263 +O 3.18719 -1.02343 0.01940 +H 0.48773 0.93240 0.01675 +H 0.66706 -0.59906 0.88929 +H 0.66018 -0.58221 -0.88553 +H 3.02939 2.24197 -0.05356 +H 5.73307 2.33986 0.13026 +H 6.59647 0.86862 0.08785 + +15 +-1448.29 +C 1.03542 -0.04361 0.11809 +C 2.54765 0.02739 0.01367 +C 3.13720 1.20888 0.75878 +C 4.43428 0.59894 1.15811 +N 5.38353 1.30350 1.66330 +N 4.42179 -0.75343 0.97349 +O 3.12424 -1.15168 0.61321 +H 0.65939 -0.92685 -0.40943 +H 0.56668 0.84673 -0.31181 +H 0.71541 -0.14292 1.16111 +H 2.84641 0.04389 -1.04251 +H 2.57916 1.46454 1.66549 +H 3.26127 2.09479 0.13274 +H 6.18509 0.69950 1.86541 +H 4.85106 -1.32387 1.69531 + +14 +-1444.11 +C 0.95678 0.04240 -0.00722 +C 2.44127 0.00832 -0.00048 +C 3.30272 1.09260 -0.00184 +N 4.57775 0.61136 0.00354 +O 5.73231 1.37531 -0.00270 +C 4.57548 -0.74736 0.00949 +C 3.26045 -1.15903 0.00654 +H 0.58223 1.07101 0.00313 +H 0.55934 -0.47300 0.87287 +H 0.56844 -0.45205 -0.90327 +H 3.09747 2.15364 -0.00788 +H 5.35748 2.26728 0.05192 +H 5.50225 -1.30334 0.01349 +H 2.92352 -2.18843 0.00797 + +14 +-1431.46 +C 0.95220 0.02932 0.06394 +C 2.44596 0.07286 0.02367 +C 3.13718 1.21423 0.11992 +C 4.59305 1.06748 -0.06913 +N 5.26840 -0.03194 0.03784 +O 4.48943 -1.12568 0.49442 +C 3.19644 -1.22251 -0.12235 +H 0.58804 -0.96473 0.34901 +H 0.53873 0.27056 -0.91911 +H 0.55603 0.74239 0.79736 +H 2.70601 2.20037 0.21715 +H 5.12327 1.98673 -0.36414 +H 2.67148 -2.03046 0.39634 +H 3.30854 -1.50471 -1.17502 + +13 +-1317.11 +C 0.99583 0.06687 0.02613 +C 2.47780 -0.01261 0.00414 +N 3.23384 1.09723 -0.03276 +N 4.47239 0.62863 -0.12384 +O 5.51927 1.50866 -0.25691 +C 4.57473 -0.71931 -0.08229 +C 3.28123 -1.17760 -0.00633 +H 0.64445 1.10410 0.04556 +H 0.59859 -0.44223 0.90997 +H 0.58033 -0.41696 -0.86490 +H 6.00493 1.26913 0.54431 +H 5.52304 -1.22775 -0.13553 +H 2.95292 -2.20687 0.02310 + +13 +-1320.71 +C 0.99013 -0.01083 0.01936 +C 2.47443 0.04241 0.09173 +C 3.24339 1.13288 0.02586 +C 4.62197 0.62417 0.04860 +N 5.72308 1.27736 -0.01363 +O 4.57792 -0.74559 0.12047 +N 3.22605 -1.09897 0.23716 +H 0.55369 0.99239 -0.02399 +H 0.58153 -0.51694 0.89970 +H 0.67060 -0.55763 -0.87332 +H 2.95879 2.16113 -0.08442 +H 5.53183 2.28033 -0.06641 +H 2.95409 -1.87206 -0.36824 + +14 +-1452.25 +C 1.01511 -0.07831 0.17342 +C 2.50440 0.07884 -0.09180 +C 3.21704 1.14195 0.76638 +C 4.07931 -0.01695 1.25763 +O 3.24979 -0.98469 0.57318 +C 2.81269 0.12772 -1.51401 +N 3.05573 0.19941 -2.64804 +H 0.80992 -0.17398 1.24545 +H 0.61530 -0.97281 -0.31771 +H 0.45566 0.78941 -0.19429 +H 2.60335 1.60639 1.54436 +H 3.76358 1.92133 0.22770 +H 5.10473 -0.03401 0.87653 +H 4.07983 -0.17474 2.33924 + +14 +-1452.71 +C 0.99826 -0.05833 0.16414 +C 2.47731 0.13419 -0.09436 +C 3.21586 1.13640 0.80016 +C 4.14230 -0.03994 1.13418 +O 3.25108 -0.96742 0.44837 +C 5.45860 -0.00988 0.52466 +N 6.51448 0.04630 0.04173 +H 0.61555 -0.91193 -0.40454 +H 0.43609 0.82894 -0.14379 +H 0.79354 -0.23917 1.22449 +H 2.69595 0.25760 -1.16238 +H 2.64564 1.51178 1.65567 +H 3.66660 1.98023 0.26981 +H 4.17514 -0.26993 2.20550 + +14 +-1477.93 +C 0.86651 -0.07944 0.00922 +C 2.34702 -0.01669 0.01315 +C 3.15383 1.10128 0.06293 +N 2.89886 2.41211 0.11198 +O 4.46239 0.75316 0.05167 +C 4.51282 -0.60136 -0.00050 +C 3.24231 -1.12470 -0.02620 +H 0.41643 0.91838 0.01833 +H 0.50622 -0.62048 0.89042 +H 0.50994 -0.60158 -0.88471 +H 3.67045 3.04407 -0.07519 +H 1.99123 2.76808 -0.16255 +H 5.50332 -1.03262 -0.01161 +H 2.98798 -2.17434 -0.06586 + +18 +-1711.85 +C 0.94715 -0.01569 0.04208 +C 2.46298 -0.04181 0.03763 +C 3.17481 1.02784 0.91405 +C 4.25262 -0.04431 1.23079 +O 5.41992 -0.02992 0.37351 +C 3.14517 -1.10338 0.94553 +N 3.65983 -2.19758 0.12700 +H 0.54861 -0.85476 -0.53635 +H 0.57904 0.91032 -0.40948 +H 0.54495 -0.08203 1.05730 +H 2.83872 -0.02269 -0.99696 +H 2.60869 1.35016 1.79616 +H 3.52272 1.91291 0.37677 +H 4.57720 -0.03477 2.27691 +H 5.08321 0.13165 -0.52076 +H 2.57226 -1.41537 1.82609 +H 4.44265 -1.95907 -0.48057 +H 2.96465 -2.69774 -0.42267 + +16 +-1597.85 +C 1.87230 -0.00794 -0.53240 +C 0.91615 0.81186 0.28220 +C 0.87562 -0.72975 0.32012 +N -0.58133 -1.02945 -0.05438 +C -0.98586 0.00788 -1.15047 +C -0.56090 1.03187 -0.02905 +C -1.37719 -0.01417 0.83506 +H 1.76746 -0.04220 -1.60919 +H 2.91074 -0.02953 -0.21658 +H 1.22845 1.32045 1.18368 +H 1.23045 -1.23186 1.21471 +H -2.04436 -0.01555 -1.44185 +H -0.38566 -0.01898 -2.06419 +H -0.93151 2.05424 -0.09188 +H -1.13859 -0.05756 1.90324 +H -2.46733 -0.04148 0.71315 + +21 +-2045.79 +C 2.92142 -1.04079 -0.68475 +C 2.40187 0.16566 0.07954 +C 3.39531 1.28783 0.07833 +C 3.50811 2.29632 -1.04939 +C 2.64654 2.25330 -2.26416 +C 2.91991 2.70906 0.27849 +C 3.67296 3.63092 1.17615 +H 2.19156 -1.85618 -0.65224 +H 3.85973 -1.40477 -0.25291 +H 3.11075 -0.79306 -1.73398 +H 2.20716 -0.12650 1.11795 +H 1.44033 0.47782 -0.34236 +H 4.31848 0.99416 0.57032 +H 4.50892 2.63692 -1.29797 +H 1.59942 2.03470 -2.03380 +H 3.01211 1.49097 -2.96074 +H 2.67793 3.22014 -2.77694 +H 1.85184 2.89031 0.33396 +H 4.75391 3.46043 1.12940 +H 3.35114 3.49249 2.21294 +H 3.48005 4.67076 0.89465 + +12 +-1328.78 +C 1.05189 0.04596 0.00586 +C 2.54371 -0.03876 0.00431 +C 3.24215 -1.18526 -0.00036 +C 4.61915 -0.71266 -0.00018 +O 5.64685 -1.34645 -0.00333 +C 4.50379 0.77883 0.00506 +N 3.26725 1.14284 0.00751 +H 0.59105 -0.94702 0.00046 +H 0.70093 0.58589 -0.87863 +H 0.70235 0.57561 0.89732 +H 2.91750 -2.20684 -0.00355 +H 5.41142 1.39478 0.00618 + +18 +-1715.39 +C 0.78288 0.20010 -0.46939 +C 2.21316 0.00416 -0.03455 +C 2.49070 0.12600 1.45489 +C 1.60881 -0.76916 2.32425 +O 1.87407 -2.14311 2.07577 +C 3.09721 -0.90148 -0.87020 +N 3.23486 0.54679 -0.94647 +H 0.69576 0.31063 -1.55705 +H 0.35939 1.09749 -0.00774 +H 0.17301 -0.66116 -0.18007 +H 2.34076 1.17096 1.75356 +H 3.54189 -0.11941 1.65708 +H 0.54333 -0.57871 2.17106 +H 1.82914 -0.57983 3.37985 +H 1.55617 -2.34368 1.17869 +H 2.67932 -1.37959 -1.74817 +H 3.90935 -1.44047 -0.39793 +H 4.06152 0.86332 -0.43553 + +16 +-1610.23 +C 1.03409 -0.01818 -0.01936 +C 2.54974 -0.01735 0.09620 +C 3.07796 1.19622 0.85809 +C 4.37920 0.64653 1.35917 +O 5.30057 1.33129 1.78472 +C 4.39394 -0.86353 1.26550 +N 3.01745 -1.18477 0.85752 +H 0.68373 -0.90109 -0.56562 +H 0.68896 0.87030 -0.55946 +H 0.55314 -0.01952 0.96571 +H 2.99050 -0.04327 -0.90927 +H 2.45319 1.46924 1.71363 +H 3.24243 2.05131 0.19850 +H 5.11364 -1.16930 0.50074 +H 4.62559 -1.31066 2.23423 +H 2.99789 -2.02928 0.28706 + +18 +-1735.31 +C 1.01743 -0.01973 0.00987 +C 2.53644 -0.00081 0.05093 +C 3.09476 1.15322 0.87375 +C 4.49423 0.67227 1.21156 +O 5.39072 0.99954 0.14799 +C 4.33903 -0.84519 1.34719 +N 3.06195 -1.20071 0.70997 +H 0.65376 -0.86451 -0.58469 +H 0.63355 0.90093 -0.44139 +H 0.58760 -0.10566 1.01376 +H 2.92672 0.05125 -0.97369 +H 2.51417 1.29270 1.79377 +H 3.09311 2.08881 0.30631 +H 4.87717 1.13528 2.12554 +H 5.14353 0.46543 -0.62622 +H 5.17133 -1.38699 0.88527 +H 4.27795 -1.12903 2.40219 +H 3.18130 -1.96208 0.04391 + +14 +-1485.01 +C 0.97719 -0.01403 -0.00815 +C 2.45812 0.06911 -0.00027 +C 3.30321 1.16385 0.00464 +C 4.61767 0.66215 0.01125 +O 5.76653 1.34824 0.01757 +C 4.56776 -0.70494 0.01031 +N 3.24463 -1.06179 0.00317 +H 0.52807 0.98423 0.00055 +H 0.61758 -0.55537 0.87264 +H 0.62639 -0.53613 -0.90399 +H 2.99163 2.19965 0.00348 +H 5.57689 2.30199 0.01712 +H 5.35043 -1.45033 0.01402 +H 2.90028 -2.01326 0.00083 + +16 +-1578.77 +C 1.07449 -0.17748 0.08628 +C 2.55671 -0.04218 -0.00301 +C 3.34722 -0.66927 -1.13389 +C 2.66701 -1.33829 -2.26418 +O 2.53211 -2.55631 -2.27845 +N 3.13044 0.78211 -1.06256 +C 4.31719 1.52064 -0.63976 +H 0.66884 0.59109 0.75187 +H 0.81187 -1.15582 0.50029 +H 0.58027 -0.07276 -0.88494 +H 3.01533 -0.02482 0.97964 +H 4.33413 -1.05496 -0.90265 +H 2.30426 -0.69986 -3.08578 +H 4.01540 2.47243 -0.19109 +H 4.93716 1.74698 -1.51320 +H 4.94406 0.99101 0.08782 + +18 +-1710.79 +C 0.99079 0.13708 -0.19568 +C 2.47242 0.05825 -0.05642 +C 3.33272 -0.85188 -0.92004 +C 2.79007 -1.72098 -2.00753 +O 3.60813 -1.56572 -3.16159 +N 3.30852 0.60368 -1.12228 +C 4.50939 1.27363 -0.62874 +H 0.61059 1.00252 0.35653 +H 0.52502 -0.76067 0.22220 +H 0.66723 0.24219 -1.23600 +H 2.78124 0.19991 0.97458 +H 4.22701 -1.28285 -0.48237 +H 1.76292 -1.47405 -2.28793 +H 2.81554 -2.77147 -1.70458 +H 3.68232 -0.60020 -3.28510 +H 4.27781 2.31938 -0.40240 +H 5.27901 1.26469 -1.40741 +H 4.93999 0.82276 0.27360 + +16 +-1609.75 +C 0.89595 0.08461 0.12895 +C 2.40251 -0.05523 0.12369 +C 3.21388 1.06736 0.81391 +C 3.87452 -0.09331 1.57949 +O 4.90183 -0.27911 2.18537 +N 2.87057 -0.94325 1.20569 +C 3.09265 -2.35562 1.07664 +H 0.42092 -0.83143 -0.23810 +H 0.58589 0.90477 -0.52668 +H 0.50520 0.29000 1.13170 +H 2.80259 -0.35115 -0.85465 +H 2.65598 1.75170 1.45910 +H 3.88910 1.62261 0.15983 +H 2.20670 -2.82202 0.63946 +H 3.27788 -2.77327 2.07006 +H 3.96926 -2.53769 0.44830 + +15 +-1467.52 +C 0.88669 0.14338 0.08207 +C 2.39304 -0.00507 0.10361 +C 3.19721 1.07893 0.86289 +C 3.83246 -0.11671 1.59564 +O 4.83618 -0.33677 2.23666 +N 2.82375 -0.95057 1.15996 +N 3.12440 -2.28350 0.84584 +H 0.41509 -0.75884 -0.32213 +H 0.59383 0.98486 -0.55348 +H 0.47719 0.31907 1.08296 +H 2.81298 -0.25385 -0.88022 +H 2.62812 1.74076 1.52130 +H 3.89103 1.65674 0.24800 +H 2.31151 -2.84785 1.09748 +H 3.86769 -2.58349 1.48704 + +14 +-1379.28 +C 0.86425 0.12524 0.11782 +C 2.37276 0.03010 0.06212 +C 3.17953 1.06511 0.88411 +C 3.92799 -0.17688 1.40713 +O 5.02645 -0.41647 1.85017 +N 2.88907 -0.98555 1.00839 +O 3.33445 -2.16473 0.36796 +H 0.40420 -0.75888 -0.33615 +H 0.51693 1.00228 -0.43781 +H 0.49456 0.21019 1.14529 +H 2.75250 -0.11341 -0.95831 +H 2.63592 1.60734 1.66311 +H 3.79068 1.75171 0.29467 +H 3.17417 -2.82458 1.06744 + +16 +-1607.77 +C -1.02534 -0.00002 -1.19321 +C -0.52866 1.01480 -0.06234 +C -1.35205 -0.00008 0.86252 +C -0.52927 -1.01464 -0.06240 +C 0.97472 -0.79156 0.23101 +N 1.85712 -0.00042 -0.58693 +C 0.97388 0.79156 0.23112 +H -2.09688 0.00010 -1.42415 +H -0.46999 0.00007 -2.13414 +H -0.87680 2.04663 -0.11544 +H -1.09037 -0.00002 1.92454 +H -2.44261 0.00006 0.75980 +H -0.87704 -2.04661 -0.11557 +H 1.31813 -1.28114 1.13230 +H 1.58281 -0.00003 -1.56821 +H 1.31846 1.28081 1.13252 + +14 +-1431.6 +C 0.89820 -0.08422 -0.14163 +C 2.21589 0.05415 0.05359 +C 2.92780 1.34942 0.27274 +C 4.37318 1.18835 -0.16613 +O 4.94012 0.08987 0.55365 +N 4.37776 -1.15776 0.18300 +C 3.09478 -1.14186 -0.00337 +H 0.23772 0.77773 -0.12287 +H 0.43667 -1.05200 -0.31372 +H 2.45507 2.16669 -0.28198 +H 2.89207 1.58959 1.34179 +H 4.94728 2.08552 0.08559 +H 4.47213 1.01654 -1.24484 +H 2.60089 -2.09595 -0.25355 + +14 +-1495.25 +C 1.01668 0.03195 0.06679 +C 2.49924 -0.01736 -0.01941 +C 3.25865 -1.11677 -0.10966 +C 4.65264 -0.65848 -0.16983 +O 5.63019 -1.37322 -0.25604 +N 4.62800 0.71055 -0.11046 +C 3.30592 1.23831 -0.01205 +H 0.57842 -0.97088 0.04047 +H 0.60468 0.60153 -0.77190 +H 0.70474 0.51198 0.99954 +H 2.97077 -2.15216 -0.13732 +H 5.48231 1.24906 -0.13678 +H 3.10499 1.87647 -0.87626 +H 3.20804 1.79988 0.92035 + +12 +-1334.87 +C 0.98785 0.05157 0.00525 +C 2.45780 -0.05358 0.00265 +C 3.27362 -1.10799 0.00060 +C 4.65947 -0.60860 -0.00201 +O 5.63857 -1.33388 -0.00407 +N 4.62485 0.76270 -0.00183 +C 3.37428 1.07733 0.00080 +H 0.51803 -0.93715 0.00110 +H 0.64002 0.59439 -0.87906 +H 0.64264 0.58586 0.89574 +H 3.03256 -2.15541 0.00076 +H 2.98208 2.10467 0.00162 + +14 +-1430.41 +C 0.92424 -0.06329 -0.06774 +C 2.40425 0.06094 -0.02119 +C 3.09967 1.20523 -0.03248 +C 4.59360 1.17823 0.02725 +O 5.09528 -0.02869 -0.56089 +N 4.53044 -1.21225 -0.02003 +C 3.24906 -1.14082 0.15824 +H 0.61175 -1.10689 -0.17483 +H 0.51635 0.48985 -0.91985 +H 0.47663 0.32920 0.85073 +H 2.60367 2.16739 -0.08799 +H 5.00006 2.01052 -0.55565 +H 4.95471 1.27063 1.05725 +H 2.72454 -2.04126 0.51812 + +16 +-1574.56 +C 0.96651 0.01090 0.03914 +C 2.48981 -0.02513 -0.05253 +C 2.97206 0.16500 -1.48187 +C 3.08840 -1.24971 0.61470 +O 3.28420 -0.86531 1.98268 +N 3.49455 0.53594 2.00306 +C 3.06240 0.98933 0.87620 +H 0.61939 -0.09334 1.07384 +H 0.51849 -0.79817 -0.54804 +H 0.57253 0.96192 -0.33754 +H 4.06565 0.22156 -1.53207 +H 2.58510 1.09791 -1.90747 +H 2.64600 -0.66227 -2.12147 +H 4.06590 -1.52547 0.20218 +H 2.43370 -2.12573 0.57532 +H 3.06705 2.05796 0.61636 + +16 +-1569.8 +C 0.95459 0.00416 -0.03464 +C 2.47386 0.00373 0.12904 +C 3.08038 1.32752 -0.32830 +C 3.70231 1.17617 -1.69976 +O 4.64022 0.10580 -1.62530 +N 4.01979 -1.15061 -1.47724 +C 3.03576 -1.17605 -0.63141 +H 0.50003 0.81291 0.54734 +H 0.52380 -0.94080 0.31519 +H 0.66525 0.12960 -1.08369 +H 2.69383 -0.15730 1.19108 +H 2.34986 2.14370 -0.32011 +H 3.87003 1.60095 0.38329 +H 4.24722 2.08491 -1.97375 +H 2.96016 0.97590 -2.48108 +H 2.56442 -2.15528 -0.43934 + +15 +-1478.02 +C 1.00882 -0.03958 0.07214 +C 2.52815 -0.00764 0.03131 +C 3.11933 1.17291 0.80131 +C 4.39540 0.59613 1.33173 +O 5.33242 1.21602 1.80435 +N 4.29127 -0.77520 1.23793 +N 3.09962 -1.21128 0.65809 +H 0.62125 -0.89744 -0.48819 +H 0.59351 0.86974 -0.37568 +H 0.63299 -0.11023 1.09902 +H 2.86448 0.04222 -1.01237 +H 2.49866 1.48469 1.64785 +H 3.32642 2.02105 0.14342 +H 5.00914 -1.38857 1.61179 +H 3.29834 -1.90860 -0.06360 + +13 +-1353.34 +C 0.99321 -0.01423 0.06409 +C 2.48150 0.02845 0.06694 +C 3.24476 1.12785 -0.01249 +C 4.63240 0.62548 -0.02610 +O 5.63285 1.31604 0.03372 +N 4.55575 -0.75576 -0.09175 +N 3.23081 -1.13855 0.12905 +H 0.56224 0.99113 0.01453 +H 0.62311 -0.49506 0.97513 +H 0.62851 -0.58035 -0.79898 +H 2.97114 2.16402 -0.06652 +H 5.32498 -1.32322 0.24519 +H 2.88467 -1.86412 -0.50300 + +12 +-1262.57 +C 1.00827 -0.00523 -0.00616 +C 2.49197 0.06255 -0.00083 +C 3.25025 1.15775 0.00235 +C 4.61430 0.64146 0.00921 +O 5.62107 1.32384 0.02376 +N 4.52392 -0.72079 -0.00187 +O 3.17863 -1.14396 0.00082 +H 0.55920 0.99321 -0.00248 +H 0.64885 -0.54150 0.87759 +H 0.65506 -0.53227 -0.89795 +H 2.97960 2.19549 0.00306 +H 5.28152 -1.38507 0.02250 + +14 +-1392.58 +C 1.02858 -0.02304 0.03877 +C 2.54545 0.00426 0.06057 +C 3.10296 1.18562 0.83263 +C 4.38513 0.60348 1.31361 +O 5.38008 1.22665 1.64413 +N 4.22287 -0.75604 1.37667 +O 3.03461 -1.16922 0.73016 +H 0.67261 -0.90348 -0.50587 +H 0.62322 0.87298 -0.43995 +H 0.62116 -0.09720 1.05264 +H 2.93687 -0.01065 -0.96456 +H 2.49409 1.45489 1.70137 +H 3.26024 2.05653 0.19203 +H 4.98443 -1.40876 1.50594 + +15 +-1505.25 +C -1.08008 0.03688 -1.00938 +C -0.62261 1.05411 0.07662 +C -1.05702 -0.03648 1.10200 +C -0.55731 -1.03708 0.00596 +C 0.99836 -1.10240 -0.03765 +N 1.65701 0.01506 -0.02662 +N 0.85949 1.12191 0.09662 +H -2.16304 0.00758 -1.18294 +H -0.57569 0.08527 -1.97880 +H -1.13808 2.01501 0.12711 +H -0.53062 -0.05308 2.06076 +H -2.13535 -0.07708 1.29707 +H -1.05121 -2.01034 -0.02136 +H 1.49567 -2.08112 -0.10543 +H 1.29427 1.94888 -0.31743 + +12 +-1265.8 +C 0.99500 0.03770 0.00288 +C 2.47233 -0.04724 0.00407 +N 3.20847 1.07168 0.00466 +O 4.53032 0.64790 0.00601 +C 4.56330 -0.70823 0.00640 +O 5.77313 -1.24031 0.00785 +C 3.28719 -1.20373 0.00521 +H 0.54250 -0.95904 -0.00999 +H 0.64104 0.58076 -0.87932 +H 0.63888 0.55910 0.89719 +H 5.65648 -2.20388 0.00816 +H 2.97960 -2.23733 0.00523 + +12 +-1267.33 +C 0.98824 -0.01149 0.02909 +C 2.47377 0.03311 0.09186 +C 3.24848 1.11624 0.00720 +C 4.63169 0.61156 0.02244 +O 5.63433 1.29736 -0.07290 +O 4.57467 -0.76134 0.10863 +N 3.22104 -1.11047 0.24221 +H 0.55915 0.99321 -0.04249 +H 0.58103 -0.48811 0.92631 +H 0.65990 -0.58237 -0.84538 +H 2.98528 2.14948 -0.11378 +H 2.93706 -1.88939 -0.35131 + +16 +-1561.68 +C 0.78206 -0.21386 -0.46984 +C 2.21763 -0.06473 -0.02030 +C 3.27115 -0.68978 -0.92183 +N 3.07605 0.74984 -0.90191 +C 2.46218 0.04319 1.49714 +C 1.73916 1.02234 2.39037 +O 1.37631 -0.36226 2.34863 +H 0.69324 -0.26559 -1.56119 +H 0.18027 0.63531 -0.13082 +H 0.34971 -1.13221 -0.05943 +H 2.95173 -1.20257 -1.82151 +H 4.18503 -1.06804 -0.48084 +H 3.80997 1.21365 -0.36556 +H 3.45566 -0.24767 1.83080 +H 1.06193 1.73533 1.93830 +H 2.24620 1.37962 3.27755 + +18 +-1711.83 +C 0.92843 0.01281 -0.10511 +C 2.41218 -0.12123 -0.07862 +C 3.15048 -0.65787 -1.27935 +N 3.21071 0.76054 -0.92494 +C 4.48030 1.16146 -0.29145 +C 5.29455 1.99268 -1.28856 +O 4.55239 3.13723 -1.70293 +H 0.60835 0.80120 0.58421 +H 0.46063 -0.92503 0.21096 +H 0.55083 0.26049 -1.10339 +H 2.78369 -0.36770 0.90992 +H 2.58579 -0.89448 -2.17363 +H 4.02050 -1.28132 -1.11430 +H 5.08328 0.31433 0.05971 +H 4.24398 1.78832 0.57782 +H 5.55048 1.40716 -2.17751 +H 6.22322 2.33988 -0.82619 +H 3.64426 2.80478 -1.85071 + +16 +-1585.81 +C 0.91526 -0.33290 -0.11533 +C 2.32802 0.13736 -0.14340 +C 3.32475 -0.48787 -1.06075 +N 2.79157 0.81778 -1.31077 +C 3.55212 1.97453 -1.29742 +C 4.43468 2.24626 -0.10155 +O 3.47906 2.79754 -2.21223 +H 0.25432 0.47811 0.20672 +H 0.80909 -1.15984 0.59369 +H 0.57385 -0.68028 -1.09642 +H 2.65609 0.51611 0.81490 +H 3.00125 -1.22080 -1.78807 +H 4.36640 -0.53538 -0.77872 +H 3.83382 2.68527 0.69925 +H 5.21544 2.95726 -0.38892 +H 4.92989 1.34364 0.26014 + +16 +-1576.49 +C 0.76927 -0.32143 -0.05371 +C 2.23372 -0.47383 -0.28370 +C 2.81175 -0.30000 -1.66662 +N 3.01385 0.71260 -0.62875 +C 4.35919 0.69609 -0.04015 +C 5.10748 1.89799 -0.56560 +O 6.28144 1.86077 -0.93074 +H 0.58202 0.02052 0.96904 +H 0.26611 -1.28420 -0.18745 +H 0.31281 0.39828 -0.74173 +H 2.67741 -1.21418 0.37214 +H 2.14852 -0.01734 -2.47634 +H 3.64447 -0.92701 -1.96245 +H 4.93751 -0.20739 -0.26333 +H 4.28913 0.80731 1.04702 +H 4.56713 2.86021 -0.51736 + +15 +-1418.77 +C 1.17962 0.26389 -0.52177 +C 2.51004 -0.15564 -0.00395 +C 3.57251 -0.67644 -0.91781 +N 3.74730 0.60864 -0.21719 +C 3.72492 1.75423 -0.99324 +N 3.17623 1.96997 -2.14643 +O 3.43673 3.28872 -2.53899 +H 0.86903 1.20783 -0.06273 +H 0.43060 -0.49318 -0.26703 +H 1.16256 0.37939 -1.60964 +H 2.45069 -0.55141 1.00278 +H 3.44567 -0.60938 -1.98967 +H 4.24228 -1.44266 -0.55431 +H 4.29941 2.55432 -0.49237 +H 2.99366 3.33892 -3.40624 + +15 +-1483.32 +C 1.10177 -0.35826 0.23865 +C 2.50888 -0.07110 -0.14855 +C 3.00487 -0.36746 -1.51797 +N 2.76265 0.98322 -1.08633 +C 3.82626 1.85389 -0.88904 +N 3.53233 3.11764 -1.30526 +O 4.92108 1.57238 -0.41811 +H 0.77708 0.33346 1.02238 +H 1.02071 -1.37718 0.62993 +H 0.41154 -0.26292 -0.60642 +H 3.19924 -0.13547 0.68449 +H 2.31951 -0.69632 -2.28580 +H 4.04629 -0.62893 -1.65544 +H 2.55940 3.37726 -1.36236 +H 4.20926 3.83050 -1.07354 + +15 +-1446.62 +C 0.82195 0.29276 -0.24444 +C 1.93793 -0.69033 -0.15048 +C 2.71773 -1.07304 -1.37786 +N 3.30805 -0.21575 -0.34761 +N 4.14654 -0.99053 0.44798 +C 4.57209 -0.50053 1.65641 +O 5.46359 -1.01770 2.31769 +H 0.70684 0.82520 0.70582 +H -0.11853 -0.22609 -0.45810 +H 0.98530 1.03601 -1.03313 +H 1.74742 -1.44989 0.59954 +H 2.49012 -0.57998 -2.31502 +H 3.04973 -2.09941 -1.47574 +H 4.74063 -1.70217 0.03551 +H 4.02473 0.39811 1.98818 + +18 +-1710.4 +C 0.95380 0.04116 -0.00415 +C 2.46723 0.00595 0.01872 +C 3.17394 0.96489 1.00205 +N 4.17061 -0.10460 1.26899 +C 3.13106 -1.10701 0.86719 +C 3.72656 -2.30259 0.13321 +O 4.62550 -2.99026 1.00192 +H 0.55845 -0.79711 -0.58697 +H 0.59708 0.96859 -0.46375 +H 0.53098 -0.02002 1.00458 +H 2.87807 0.07789 -0.99869 +H 2.58984 1.24047 1.88822 +H 3.58800 1.87550 0.55929 +H 4.96381 -0.05809 0.62590 +H 2.52266 -1.43227 1.72343 +H 4.28618 -1.99742 -0.75752 +H 2.94356 -3.00104 -0.17655 +H 5.02409 -2.31039 1.57861 + +16 +-1613.21 +C 1.82843 0.04315 -0.44485 +C 0.85474 0.93264 0.27947 +C -0.60775 1.07897 -0.05286 +C -1.38100 0.05978 0.88540 +C -0.47258 -0.93473 0.04610 +C -0.93108 -0.00163 -1.14868 +N 0.90855 -0.54584 0.50486 +H 1.70922 -0.18894 -1.49441 +H 2.86664 0.08286 -0.13311 +H 1.15676 1.52549 1.13225 +H -1.02390 2.07782 -0.17860 +H -1.17794 0.13085 1.95883 +H -2.46428 -0.02030 0.73750 +H -0.72296 -1.99464 0.03559 +H -1.98182 -0.08968 -1.45302 +H -0.32744 0.00611 -2.05907 + +18 +-1718.57 +C 0.89609 -0.03504 -0.19925 +C 2.38156 0.08066 0.02543 +C 2.80506 -0.06888 1.46316 +N 3.28092 -0.48922 -0.98718 +C 3.16553 0.97545 -0.92734 +C 4.37580 1.76405 -0.53692 +O 5.43948 1.42755 -1.42010 +H 0.62563 0.08737 -1.25382 +H 0.36704 0.73441 0.37254 +H 0.53478 -1.01581 0.12737 +H 3.88210 -0.23560 1.57010 +H 2.29984 -0.92459 1.92400 +H 2.53812 0.82903 2.02978 +H 2.75266 -0.85906 -1.78067 +H 2.65653 1.43261 -1.76942 +H 4.71068 1.57046 0.48496 +H 4.17731 2.83612 -0.62783 +H 5.42663 0.45119 -1.45738 + +16 +-1575.44 +C 0.92843 0.00907 0.10934 +C 2.44835 0.00472 -0.03932 +C 3.16198 1.02054 0.88829 +N 4.09340 -0.03843 1.31361 +C 3.15556 -1.06791 0.82570 +C 2.87655 0.03057 -1.54412 +O 2.61509 -0.81702 -2.39703 +H 0.62224 -0.00856 1.16103 +H 0.48726 -0.86630 -0.37897 +H 0.49740 0.90602 -0.34791 +H 2.55165 1.41106 1.71149 +H 3.64293 1.87115 0.39469 +H 4.98864 -0.03546 0.82288 +H 3.63298 -1.88737 0.27858 +H 2.54334 -1.50445 1.62375 +H 3.46797 0.91558 -1.83594 + +18 +-1718.15 +C 1.05791 -0.04676 -0.01594 +C 2.54894 -0.04151 -0.02179 +C 3.36106 -0.71386 -1.10011 +N 2.73137 -1.40314 -2.22051 +C 3.30036 0.79206 -1.03361 +C 4.50586 1.57001 -0.62912 +O 5.29469 1.83485 -1.77944 +H 0.68611 0.72854 0.66124 +H 0.68653 -1.01291 0.33871 +H 0.63152 0.14367 -1.00540 +H 2.94004 -0.09872 0.98924 +H 4.28386 -1.18763 -0.76716 +H 1.94450 -0.87636 -2.59770 +H 2.35033 -2.30127 -1.92377 +H 2.72394 1.32445 -1.78216 +H 5.12320 1.03512 0.09968 +H 4.21005 2.52714 -0.18995 +H 5.40169 0.98870 -2.24845 + +18 +-1716.28 +C 1.02321 0.06774 -0.11628 +C 2.50787 0.01118 -0.02170 +C 3.37381 -0.70462 -1.02904 +N 2.79342 -1.39762 -2.17766 +C 3.41952 0.81222 -0.92750 +C 2.90172 1.69646 -2.01617 +O 4.55723 1.38095 -0.25174 +H 0.64416 0.88617 0.50444 +H 0.59254 -0.86554 0.26087 +H 0.65138 0.22022 -1.13213 +H 2.80797 -0.07295 1.01892 +H 4.23002 -1.23586 -0.61745 +H 1.99265 -0.90266 -2.56471 +H 2.43978 -2.31748 -1.89943 +H 2.03532 1.28539 -2.54273 +H 3.68689 1.86788 -2.76165 +H 2.60951 2.66823 -1.60454 +H 5.25380 0.72202 -0.09614 + +16 +-1600.78 +C 0.97345 -0.00462 0.17534 +C 2.47304 0.02816 -0.04112 +C 3.26947 1.04792 0.80038 +N 4.21206 -0.02928 1.03094 +C 3.29409 -1.08212 0.64858 +C 5.29436 -0.06113 1.85348 +O 5.83234 0.91560 2.35802 +H 0.52915 -0.86012 -0.34278 +H 0.50871 0.90497 -0.21766 +H 0.72002 -0.08282 1.23754 +H 2.70741 0.10713 -1.11297 +H 2.79082 1.39639 1.72006 +H 3.68465 1.88989 0.24150 +H 3.72702 -1.82714 -0.02306 +H 2.82526 -1.56846 1.50916 +H 5.65609 -1.08729 2.03088 + +16 +-1576.85 +C 0.94395 0.05419 -0.01866 +C 2.45782 0.02126 0.01541 +C 3.15397 1.00130 0.97986 +N 4.12373 -0.06493 1.31523 +C 3.11616 -1.08244 0.88123 +C 3.77083 -2.29192 0.14907 +O 4.60346 -2.24069 -0.75773 +H 0.55414 -0.79450 -0.58961 +H 0.58984 0.97284 -0.49756 +H 0.51419 0.01053 0.98751 +H 2.87290 0.07341 -1.00152 +H 2.54965 1.31833 1.83811 +H 3.59235 1.88962 0.51563 +H 4.94556 -0.06137 0.70224 +H 2.48753 -1.41648 1.71824 +H 3.43048 -3.27684 0.51429 + +18 +-1732.6 +C 0.99820 0.01487 -0.01082 +C 2.51848 -0.00802 0.03538 +C 3.10480 1.08947 0.90906 +N 4.47683 0.62760 1.15208 +C 4.34187 -0.81796 1.41068 +C 3.08407 -1.28224 0.66083 +O 3.38513 -2.23502 -0.35135 +H 0.61867 -0.80681 -0.62673 +H 0.63984 0.95577 -0.44109 +H 0.56474 -0.08450 0.98991 +H 2.89045 0.10262 -0.99293 +H 2.56972 1.18995 1.86097 +H 3.09736 2.06317 0.40922 +H 5.01968 0.75621 0.29755 +H 5.24585 -1.35444 1.10389 +H 4.20953 -0.96720 2.48873 +H 2.37916 -1.74321 1.36150 +H 4.06439 -1.85093 -0.93168 + +14 +-1466.25 +C 1.03033 -0.02970 0.14468 +C 2.35779 0.02496 0.00647 +C 3.27389 1.19880 -0.01067 +N 4.47143 0.79766 -0.77902 +C 4.60982 -0.66811 -0.58975 +C 3.21855 -1.15059 -0.25833 +O 2.84997 -2.31248 -0.20019 +H 0.50469 -0.98003 0.10273 +H 0.44091 0.86611 0.30486 +H 3.57570 1.45452 1.01142 +H 2.81210 2.08106 -0.46477 +H 4.27161 0.96727 -1.76654 +H 4.97287 -1.13813 -1.50716 +H 5.28044 -0.88173 0.24723 + +12 +-1325.99 +C 0.93263 0.02413 -0.00692 +C 2.40421 0.01365 -0.00231 +C 3.32114 0.99171 0.00324 +N 4.65283 0.62519 0.00760 +C 4.63906 -0.66509 0.00525 +C 3.23511 -1.18581 -0.00124 +O 2.91341 -2.34991 -0.00443 +H 0.54175 1.04651 0.00304 +H 0.54175 -0.49503 0.87366 +H 0.54744 -0.47593 -0.90094 +H 3.07647 2.04923 0.00461 +H 5.48036 -1.36988 0.00738 + +18 +-1718.05 +C 0.94787 0.00351 0.15643 +C 2.45837 -0.05961 -0.04595 +C 2.83818 0.01411 -1.52421 +N 3.16810 0.99103 0.73367 +C 4.15250 -0.00846 1.19868 +C 3.17689 -1.14091 0.82105 +O 3.72085 -2.30075 0.15367 +H 0.67584 0.00374 1.21831 +H 0.46105 -0.86182 -0.30701 +H 0.52456 0.90769 -0.29511 +H 3.92362 0.02848 -1.67353 +H 2.43006 0.91751 -1.99104 +H 2.44168 -0.85055 -2.06758 +H 2.61443 1.38700 1.49458 +H 5.08650 0.00163 0.62582 +H 4.40009 0.06083 2.26242 +H 2.58030 -1.46673 1.68347 +H 4.31527 -1.94940 -0.53088 + +15 +-1528.48 +C -1.01822 0.04043 -1.01585 +C -0.57991 1.04411 0.09291 +C -1.01627 -0.06212 1.10380 +C -0.54479 -1.05121 -0.00406 +N 0.92759 -1.16311 -0.03087 +C 1.50650 -0.00658 0.01249 +N 0.85093 1.19099 0.12907 +H -2.09653 0.03223 -1.21592 +H -0.49082 0.09355 -1.97307 +H -1.10698 1.99821 0.14719 +H -0.48672 -0.10147 2.06049 +H -2.09400 -0.08977 1.30441 +H -1.05245 -2.01666 -0.05006 +H 2.60243 0.09117 -0.05374 +H 1.25049 1.97886 -0.36762 + +16 +-1593.15 +C 0.97568 0.02041 0.20564 +C 2.46769 -0.04511 -0.08452 +C 2.79110 -0.02315 -1.57152 +N 3.23614 0.98066 0.66181 +C 4.12457 0.00400 1.32061 +C 3.24345 -1.10120 0.72629 +O 3.18798 -2.30665 0.84539 +H 0.76777 0.01568 1.28182 +H 0.45819 -0.84055 -0.23187 +H 0.52997 0.92779 -0.21712 +H 3.87154 -0.04843 -1.75549 +H 2.39287 0.87872 -2.04963 +H 2.35243 -0.89113 -2.07591 +H 2.67781 1.52297 1.32308 +H 5.14959 0.00103 0.94153 +H 4.12181 0.04493 2.41187 + +18 +-1717.04 +C 0.84795 0.23346 -0.32693 +C 2.28150 0.09065 0.12545 +C 2.49132 0.16504 1.62174 +N 1.92681 -1.02232 2.25863 +C 3.19259 -0.81811 -0.67428 +C 3.33653 0.67016 -0.79692 +O 4.50241 1.23521 -0.18180 +H 0.76623 0.27747 -1.41892 +H 0.40998 1.15270 0.07633 +H 0.24427 -0.61531 0.01051 +H 2.02045 1.06743 2.02631 +H 3.55466 0.21005 1.87717 +H 0.91370 -1.00347 2.16415 +H 2.11582 -0.97408 3.25838 +H 2.76988 -1.36237 -1.50984 +H 3.95350 -1.37176 -0.13600 +H 3.00546 1.12481 -1.72603 +H 5.30083 1.03123 -0.69922 + +18 +-1719.64 +C 0.93378 -0.04801 -0.00854 +C 2.45004 0.02566 0.03520 +C 3.19073 1.09227 0.88680 +N 2.41570 1.46951 2.06900 +C 4.20745 0.00217 1.28364 +C 3.17824 -1.07361 0.86201 +O 3.68525 -2.19892 0.12057 +H 0.61240 -0.89792 -0.61860 +H 0.51817 0.86068 -0.45440 +H 0.49699 -0.17209 0.98669 +H 2.81858 0.05066 -1.00319 +H 3.60201 1.94164 0.33486 +H 2.04596 0.70196 2.62822 +H 1.62445 2.08019 1.86765 +H 5.11104 0.00900 0.66149 +H 4.52120 -0.02907 2.33185 +H 2.58605 -1.43399 1.71245 +H 4.23335 -1.82253 -0.58860 + +16 +-1609.6 +C 1.00133 -0.08544 0.22984 +C 2.47561 0.09621 -0.06947 +C 3.25981 1.10619 0.80035 +N 3.90091 -0.04495 1.44727 +C 5.26026 -0.07720 1.91075 +C 3.42462 -0.94822 0.53953 +O 3.75358 -2.08536 0.29435 +H 0.60563 -0.95977 -0.29601 +H 0.43446 0.79014 -0.10357 +H 0.81571 -0.21958 1.30057 +H 2.65208 0.23093 -1.14310 +H 2.66633 1.70435 1.49645 +H 3.96205 1.74462 0.25568 +H 5.52233 -1.09540 2.20975 +H 5.36237 0.60098 2.76056 +H 5.92537 0.23185 1.10033 + +16 +-1608.52 +C 0.98851 0.00077 0.02328 +C 2.50270 0.00944 -0.00764 +C 3.11620 1.09323 0.87478 +N 4.47841 0.63320 1.19699 +C 4.32850 -0.81574 1.45253 +C 3.12284 -1.20703 0.62329 +O 2.72790 -2.35524 0.46566 +H 0.59441 -0.80703 -0.60244 +H 0.58646 0.94809 -0.34949 +H 0.60756 -0.15906 1.03794 +H 2.87834 0.08849 -1.03432 +H 2.55275 1.22615 1.80705 +H 3.14350 2.06133 0.36411 +H 5.06580 0.75272 0.36918 +H 5.21703 -1.36203 1.12793 +H 4.11942 -0.99842 2.50994 + +14 +-1488.33 +C 1.01694 -0.06638 -0.00628 +C 2.47885 0.09505 -0.00024 +C 3.33830 1.16759 0.00224 +N 4.63711 0.72731 0.00839 +C 4.52376 -0.58563 0.00949 +C 5.59165 -1.60456 0.01522 +O 3.23419 -1.04387 0.00435 +H 0.51422 0.90565 0.00261 +H 0.68886 -0.62714 0.87430 +H 0.69442 -0.60836 -0.90053 +H 3.09533 2.22083 -0.00003 +H 5.17871 -2.61775 0.02362 +H 6.22308 -1.48494 0.90047 +H 6.21987 -1.49816 -0.87399 + +18 +-1728.42 +C 0.96157 0.02771 0.07128 +C 2.48271 0.00602 -0.07507 +C 3.01830 -1.34064 -0.60728 +N 2.69336 -1.56422 -2.02575 +C 3.18563 -0.41757 -2.80611 +C 2.64356 0.91711 -2.27669 +O 2.94388 1.10175 -0.88620 +H 0.62568 1.01678 0.40171 +H 0.63169 -0.71580 0.80428 +H 0.44981 -0.18260 -0.87299 +H 2.91029 0.16957 0.92100 +H 2.61514 -2.16698 -0.01149 +H 4.10961 -1.36033 -0.49300 +H 3.16024 -2.41240 -2.34642 +H 4.28176 -0.40636 -2.76954 +H 2.89202 -0.54229 -3.85333 +H 3.11115 1.74364 -2.82149 +H 1.56292 1.00045 -2.43434 + +16 +-1587.82 +C 1.06817 0.07465 0.06891 +C 2.39832 0.01381 -0.06023 +C 3.18874 -1.27616 -0.07548 +N 4.16672 -1.32547 -1.16890 +C 4.96040 -0.08970 -1.15474 +C 4.04580 1.13734 -1.23900 +O 3.12603 1.19507 -0.13795 +H 0.56101 1.03336 0.09132 +H 0.46213 -0.82067 0.14752 +H 2.51979 -2.13870 -0.17108 +H 3.70846 -1.37984 0.88542 +H 4.78045 -2.12521 -1.02649 +H 5.55949 -0.05013 -0.23686 +H 5.64939 -0.09481 -2.00541 +H 4.65189 2.04883 -1.20397 +H 3.48339 1.15429 -2.18165 + +18 +-1718.37 +C 1.01479 -0.14321 0.24023 +C 2.49336 0.04383 -0.08439 +C 2.80204 0.03729 -1.59174 +N 2.24368 1.20452 -2.28236 +C 3.20404 1.13893 0.73813 +C 4.01733 -0.00587 1.32599 +O 3.26919 -0.99528 0.58260 +H 0.85613 -0.25493 1.31855 +H 0.61663 -1.03938 -0.24692 +H 0.42438 0.71658 -0.09168 +H 2.41252 -0.87653 -2.05475 +H 3.88714 0.03629 -1.74850 +H 1.22670 1.13041 -2.30171 +H 2.53708 1.17731 -3.25904 +H 2.57836 1.66747 1.46281 +H 3.79137 1.86461 0.16923 +H 5.07599 -0.01822 1.05055 +H 3.91130 -0.14930 2.40501 + +13 +-1325.71 +C 0.94501 -0.00055 0.06192 +C 2.42114 0.03799 0.03441 +C 3.31814 1.08383 -0.06102 +N 4.61516 0.62856 -0.06270 +C 4.51763 -0.67902 0.05092 +N 3.21563 -1.06844 0.11344 +O 2.77279 -2.37509 0.24145 +H 0.52601 1.01016 0.08148 +H 0.58435 -0.53388 0.94670 +H 0.55953 -0.50757 -0.82865 +H 3.09809 2.14275 -0.13293 +H 5.33832 -1.37982 0.09319 +H 2.20384 -2.42702 -0.54401 + +16 +-1513.63 +C -1.67050 0.96490 0.40901 +C -1.36256 -0.41052 -0.10282 +C -0.33012 -1.33037 0.39834 +C 0.80844 -0.68839 -0.30809 +N 1.96850 -0.17592 0.28537 +C 0.94432 0.85951 -0.02962 +C -0.52558 0.76626 -0.56767 +H -2.56761 1.45204 0.04189 +H -1.44993 1.18210 1.44819 +H -2.03368 -0.86518 -0.82052 +H -0.23920 -1.29967 1.48992 +H -0.48640 -2.36221 0.07025 +H 0.93484 -1.05845 -1.32350 +H 1.99897 -0.36049 1.28876 +H 0.91673 1.43657 0.89209 +H -0.68665 1.13263 -1.57980 + +15 +-1443.84 +C 0.96482 -0.07399 0.12581 +C 2.47392 -0.00234 -0.05737 +C 3.01992 -1.17862 -0.89624 +N 3.59518 -0.61337 -2.15183 +C 3.46460 0.66764 -1.98874 +N 2.80648 1.14979 -0.88868 +O 3.55464 2.12100 -0.21837 +H 0.59718 0.81048 0.65670 +H 0.68625 -0.96075 0.70363 +H 0.44483 -0.11784 -0.83796 +H 2.97110 0.03633 0.91929 +H 2.24602 -1.91512 -1.14229 +H 3.81677 -1.69435 -0.35021 +H 3.83776 1.42454 -2.69793 +H 2.91075 2.84567 -0.09574 + +13 +-1366.08 +C 1.03142 -0.07202 0.00165 +C 2.49411 0.08215 -0.01623 +C 3.36240 1.14711 0.01315 +N 4.65699 0.69452 -0.02695 +C 4.52884 -0.60778 -0.09165 +N 5.48264 -1.53690 -0.14134 +O 3.24427 -1.05999 -0.07708 +H 0.53422 0.90258 0.01898 +H 0.71557 -0.63147 0.88734 +H 0.69111 -0.61180 -0.88722 +H 3.13002 2.20120 0.06152 +H 5.22466 -2.46871 0.15443 +H 6.40281 -1.23742 0.15460 + +15 +-1444.08 +C 0.98993 0.01403 0.31535 +C 2.43411 0.06524 -0.16375 +C 2.88482 -1.28805 -0.72908 +N 4.16896 -1.21332 -1.45055 +C 4.50575 -0.02099 -1.79719 +N 3.87627 1.17200 -1.53461 +O 2.51735 1.04192 -1.21617 +H 0.68393 0.99086 0.70344 +H 0.85834 -0.73335 1.10285 +H 0.31047 -0.22068 -0.51149 +H 3.07818 0.37598 0.67010 +H 2.13695 -1.67708 -1.42970 +H 2.97917 -2.01398 0.08736 +H 5.44329 0.12817 -2.35902 +H 4.06254 1.93149 -2.18440 + +15 +-1492.61 +C 1.07591 -0.07747 0.13686 +C 2.58475 0.00249 0.00524 +C 3.19196 1.19782 0.73943 +N 4.42716 0.62152 1.19290 +C 4.28829 -0.71910 1.29095 +N 5.00895 -1.53699 1.95310 +O 3.18853 -1.15361 0.62402 +H 0.69748 -0.97186 -0.36966 +H 0.59341 0.80268 -0.29838 +H 0.77491 -0.16297 1.18681 +H 2.87409 -0.00002 -1.05247 +H 2.58639 1.50454 1.59921 +H 3.34323 2.05818 0.08214 +H 4.93735 1.04962 1.95480 +H 4.59568 -2.46482 1.81010 + +14 +-1487.35 +C 1.04356 -0.01948 0.11599 +C 2.38138 -0.00427 0.03466 +C 3.22491 1.22866 -0.02927 +N 4.41719 0.74483 -0.64281 +C 4.50699 -0.62564 -0.68791 +O 5.48453 -1.23999 -1.08650 +C 3.23609 -1.23094 -0.14526 +H 0.48850 -0.95319 0.10500 +H 0.46951 0.89927 0.19192 +H 3.47592 1.60336 0.96686 +H 2.79578 2.02083 -0.64749 +H 5.20541 1.31737 -0.91398 +H 2.81431 -1.93043 -0.87086 +H 3.44787 -1.71505 0.81158 + +14 +-1492.43 +C 1.01006 0.01429 0.08626 +C 2.49009 -0.00449 -0.02103 +C 3.28959 -1.07036 -0.12518 +N 4.58331 -0.66773 -0.20194 +C 4.70105 0.71026 -0.15149 +O 5.74312 1.34262 -0.20092 +C 3.29436 1.27498 -0.02437 +H 0.59288 -0.99748 0.06398 +H 0.57478 0.57707 -0.74521 +H 0.70183 0.48625 1.02432 +H 3.02097 -2.11718 -0.15102 +H 5.38741 -1.27320 -0.28693 +H 3.05939 1.90011 -0.88861 +H 3.19134 1.82150 0.91631 + +18 +-1714.08 +C 0.86524 -0.12523 0.18753 +C 2.36873 -0.00082 -0.04332 +C 2.77896 -0.02645 -1.51538 +N 2.23335 1.11239 -2.25239 +C 3.06126 1.08177 0.80544 +O 3.74258 0.08948 1.60815 +C 3.18543 -0.98348 0.81799 +H 0.62561 -0.18260 1.25551 +H 0.47014 -1.02859 -0.28969 +H 0.32632 0.73757 -0.21781 +H 2.44352 -0.95613 -1.98929 +H 3.87124 0.00164 -1.60852 +H 1.22361 1.00892 -2.35128 +H 2.60281 1.10365 -3.20362 +H 2.40350 1.70385 1.42041 +H 3.77800 1.72493 0.28503 +H 3.97287 -1.54396 0.30367 +H 2.61010 -1.67541 1.44166 + +16 +-1632.37 +C 0.98077 0.00872 0.00172 +C 2.49898 -0.01758 0.02185 +C 3.10718 1.12004 0.83104 +N 4.36734 0.58923 1.25025 +C 4.37678 -0.78885 1.26415 +O 5.27243 -1.48037 1.71561 +C 3.07181 -1.27569 0.68664 +H 0.58848 -0.83431 -0.57612 +H 0.61696 0.93387 -0.45679 +H 0.56491 -0.05301 1.01295 +H 2.87557 0.03574 -1.00881 +H 2.52499 1.36233 1.72619 +H 3.26371 2.02542 0.23872 +H 5.10886 1.10856 1.70413 +H 3.24550 -2.07043 -0.04348 +H 2.44103 -1.64215 1.50252 + +13 +-1374.58 +C 1.09295 -0.09769 0.26515 +C 2.38479 0.01530 -0.04719 +C 3.22101 1.26936 -0.12077 +N 4.49934 0.73865 -0.52087 +C 4.47054 -0.63856 -0.66160 +O 5.40562 -1.34714 -0.98376 +N 3.18307 -1.04588 -0.36858 +H 0.59317 -1.06063 0.28289 +H 0.49902 0.77691 0.51038 +H 3.33101 1.75990 0.84980 +H 2.87124 1.96731 -0.88542 +H 5.34475 1.26497 -0.68445 +H 2.90820 -2.01575 -0.40547 + +15 +-1512.44 +C 0.97621 -0.01577 0.12704 +C 2.48906 -0.01381 0.02822 +C 3.15241 1.16601 0.74553 +N 4.34669 0.58144 1.29395 +C 4.26378 -0.79705 1.30803 +O 5.08014 -1.55961 1.78621 +N 3.08841 -1.15785 0.67271 +H 0.55839 -0.89447 -0.37521 +H 0.55573 0.87918 -0.34252 +H 0.64281 -0.04553 1.16997 +H 2.80209 -0.04004 -1.02200 +H 2.55415 1.54548 1.58068 +H 3.40794 1.98715 0.07220 +H 5.07267 1.05666 1.81282 +H 2.95952 -2.12452 0.40504 + +16 +-1622.07 +C -1.33918 0.93404 0.56562 +C -1.32566 -0.37255 -0.17014 +C -0.38142 -1.45974 0.19917 +C 0.87287 -0.94150 -0.39827 +C 1.57919 0.29066 0.12530 +N 0.65110 0.31159 -0.99571 +C -0.62880 0.78168 -0.75167 +H -2.26201 1.50447 0.56784 +H -0.77967 1.03154 1.48513 +H -2.24026 -0.72511 -0.62619 +H -0.30111 -1.59683 1.28205 +H -0.67499 -2.40813 -0.26234 +H 1.44671 -1.67869 -0.94183 +H 1.29662 0.70519 1.08134 +H 2.62376 0.41949 -0.13029 +H -1.09865 1.28594 -1.59201 + +13 +-1383.16 +C 0.97642 -0.00131 -0.00805 +C 2.45611 0.05198 -0.00068 +C 3.28114 1.11079 0.00506 +N 4.57568 0.65756 0.01104 +C 4.57856 -0.74310 0.00921 +O 5.54020 -1.48752 0.01326 +N 3.22197 -1.09064 0.00171 +H 0.54217 1.00380 -0.00462 +H 0.60621 -0.53137 0.87530 +H 0.61479 -0.52178 -0.90060 +H 3.04401 2.16354 0.00537 +H 5.41720 1.21289 0.01616 +H 2.89455 -2.04405 -0.00107 + +12 +-1301.43 +C 1.00503 -0.00268 -0.00713 +C 2.48640 0.05869 0.00003 +C 3.28033 1.12397 0.00430 +N 4.53974 0.64472 0.01080 +C 4.51019 -0.72810 0.01057 +O 5.48772 -1.45947 0.01579 +O 3.19342 -1.16354 0.00358 +H 0.56241 0.99846 -0.00398 +H 0.64220 -0.53707 0.87623 +H 0.65047 -0.52802 -0.89921 +H 3.04377 2.17619 0.00325 +H 5.39889 1.17265 0.01529 + +14 +-1440.03 +C 1.02721 -0.03554 0.10715 +C 2.53786 0.02285 -0.00702 +C 3.15688 1.17644 0.75396 +N 4.37464 0.60232 1.21009 +C 4.25877 -0.76067 1.24602 +O 5.03495 -1.51468 1.80358 +O 3.11946 -1.14575 0.59729 +H 0.64063 -0.91319 -0.42171 +H 0.56368 0.86059 -0.31568 +H 0.71297 -0.13736 1.15154 +H 2.83829 0.03427 -1.06157 +H 2.57235 1.46567 1.63359 +H 3.34665 2.05599 0.13444 +H 5.05279 1.04567 1.81544 + +14 +-1483.91 +C 0.93058 0.03178 -0.00891 +C 2.41351 -0.00663 -0.00140 +C 3.26868 1.08210 0.00497 +N 4.56270 0.62334 0.01069 +C 4.55996 -0.74572 0.00802 +C 3.25144 -1.14747 0.00053 +O 2.89869 -2.43912 -0.00393 +H 0.55773 1.06080 -0.00013 +H 0.53119 -0.48118 0.87166 +H 0.54092 -0.46276 -0.90425 +H 3.06660 2.14501 0.00593 +H 5.39011 1.20510 0.01600 +H 5.48159 -1.31032 0.01158 +H 1.93082 -2.51598 -0.00924 + +13 +-1352.29 +C 1.02676 -0.02670 -0.00673 +C 2.50606 0.05745 -0.00011 +C 3.29031 1.13607 0.00374 +N 4.55283 0.66468 0.00985 +C 4.54157 -0.69175 0.01081 +N 5.53328 -1.50353 0.01734 +O 3.23914 -1.16048 0.00384 +H 0.56895 0.96756 -0.00352 +H 0.67260 -0.56651 0.87682 +H 0.68006 -0.55758 -0.89860 +H 3.04301 2.18586 0.00268 +H 5.39198 1.21909 0.01631 +H 5.13566 -2.44914 0.01591 + +14 +-1486.28 +C 0.93862 0.03100 -0.00830 +C 2.42300 -0.00311 -0.00040 +C 3.28114 1.07967 0.00359 +N 4.56784 0.60866 0.01048 +C 4.55610 -0.75850 0.01089 +O 5.70074 -1.42597 0.01707 +C 3.24332 -1.16861 0.00420 +H 0.56387 1.05922 0.00151 +H 0.54084 -0.48432 0.87167 +H 0.55104 -0.46398 -0.90426 +H 3.08693 2.14409 0.00215 +H 5.40787 1.16893 0.01463 +H 5.47526 -2.37318 0.01624 +H 2.89765 -2.19402 0.00272 + +13 +-1352.96 +C 0.96257 0.02999 0.01548 +C 2.43462 0.05496 -0.04238 +C 3.30887 1.06219 -0.15267 +N 4.62461 0.65755 -0.16635 +N 4.59833 -0.71228 0.11566 +C 3.28445 -1.15590 0.04438 +O 2.89144 -2.30726 0.03146 +H 0.54809 1.04331 0.01589 +H 0.62121 -0.47237 0.92597 +H 0.55267 -0.50301 -0.84764 +H 3.08518 2.11938 -0.20545 +H 5.21325 1.20657 0.46494 +H 5.35285 -1.32030 -0.17962 + +16 +-1659.75 +C 0.56522 1.21328 0.68162 +C -0.85322 0.75496 0.43245 +C -0.86584 0.01203 -0.85933 +C 0.54240 -0.02592 -1.40368 +C 1.24841 -0.01306 -0.01075 +N 0.57408 -1.17037 0.68154 +C -0.83091 -0.74619 0.43067 +H 0.78665 2.15778 0.17625 +H 0.79642 1.28103 1.74891 +H -1.68310 1.32788 0.79520 +H -1.70480 -0.02334 -1.52548 +H 0.74318 -0.93883 -1.97298 +H 0.77496 0.86132 -2.00000 +H 2.33855 -0.03510 -0.01150 +H 0.78244 -1.12827 1.67936 +H -1.67101 -1.33068 0.77141 + +13 +-1319.98 +C 0.96022 0.04867 0.01879 +C 2.43226 0.05793 -0.07222 +C 3.29400 1.07262 -0.12782 +N 4.59063 0.66046 -0.21108 +O 4.60111 -0.73655 -0.07575 +C 3.28775 -1.14501 -0.04450 +N 2.96162 -2.38246 0.02382 +H 0.55611 1.06576 0.04388 +H 0.63271 -0.46545 0.92759 +H 0.52614 -0.46476 -0.84462 +H 3.07180 2.13067 -0.10778 +H 5.23256 1.13022 0.42595 +H 1.94446 -2.47830 0.04172 + +12 +-1266.38 +C 0.97584 0.02352 0.02223 +C 2.44691 0.06179 -0.06847 +C 3.30329 1.08042 -0.13025 +N 4.60077 0.66991 -0.21103 +O 4.61204 -0.72788 -0.06323 +C 3.29754 -1.14699 -0.03245 +O 2.90455 -2.29608 0.05469 +H 0.55244 1.03273 0.04879 +H 0.65800 -0.49867 0.92995 +H 0.55220 -0.49707 -0.84212 +H 3.07539 2.13791 -0.11645 +H 5.24412 1.15110 0.41735 + +11 +-1211.56 +C 1.04442 -0.00356 -0.15440 +C 2.36087 0.01094 0.05624 +C 3.24970 -1.14074 0.22533 +N 4.48717 -0.78612 0.41542 +N 4.48589 0.59929 0.38329 +C 3.24434 1.18529 0.17065 +O 2.94491 2.35865 0.09548 +H 0.49694 0.92858 -0.26371 +H 0.48664 -0.93046 -0.22234 +H 2.86788 -2.16965 0.18796 +H 5.34464 1.12117 0.50869 + +13 +-1335.89 +C 1.04707 -0.06141 0.20781 +C 2.36378 0.01727 -0.01183 +C 3.24185 1.22230 -0.04847 +N 4.54987 0.75927 -0.55916 +N 4.44937 -0.64300 -0.63092 +C 3.21356 -1.15522 -0.30362 +O 2.88488 -2.32593 -0.26248 +H 0.53752 -1.02192 0.19254 +H 0.45282 0.82263 0.40730 +H 3.37689 1.62973 0.95915 +H 2.83277 2.00327 -0.69798 +H 4.65652 1.11061 -1.51585 +H 5.24442 -1.25732 -0.77837 + +13 +-1352.8 +C 1.01898 0.00728 -0.13741 +C 2.51649 0.01278 0.08373 +C 3.17086 -1.17397 -0.56430 +N 4.04143 -0.87395 -1.47486 +N 4.06276 0.49305 -1.53461 +C 3.19630 1.13073 -0.65869 +O 3.01976 2.32664 -0.52878 +H 0.55935 0.90380 0.29166 +H 0.55974 -0.87164 0.32676 +H 0.76968 -0.01356 -1.20452 +H 2.77958 0.03863 1.14501 +H 2.92230 -2.20049 -0.26058 +H 4.66875 0.97830 -2.18578 + +15 +-1467.11 +C 0.99279 -0.08016 0.19740 +C 2.47706 0.08900 -0.05896 +C 3.23369 1.14247 0.78698 +N 3.79314 0.02118 1.56695 +N 5.13197 0.04329 1.98933 +C 3.39839 -0.92395 0.64449 +O 3.76505 -2.06435 0.46580 +H 0.61415 -0.97512 -0.30673 +H 0.43795 0.78144 -0.18766 +H 0.77179 -0.17359 1.26589 +H 2.69254 0.17085 -1.13159 +H 2.61136 1.80694 1.39268 +H 3.98824 1.72107 0.24400 +H 5.55032 -0.85714 1.72388 +H 5.12696 0.03102 3.01064 + +15 +-1481.21 +C 0.99215 -0.01441 0.02314 +C 2.50718 0.00396 0.01782 +C 3.11027 1.11120 0.87901 +N 4.43396 0.60742 1.28569 +N 4.30557 -0.79028 1.23031 +C 3.12275 -1.21373 0.64857 +O 2.70866 -2.35885 0.61044 +H 0.61371 -0.83473 -0.59528 +H 0.59062 0.92420 -0.37095 +H 0.59697 -0.15984 1.03432 +H 2.88295 0.07156 -1.01094 +H 2.50962 1.29207 1.77890 +H 3.19361 2.05728 0.33346 +H 5.12228 0.88111 0.57720 +H 4.83011 -1.41933 1.83161 + +13 +-1319.39 +C 0.91885 -0.08352 0.17202 +C 2.23636 -0.01697 -0.05563 +C 3.01292 1.26127 -0.18181 +N 4.31497 1.08521 0.45155 +N 5.02991 -0.03133 0.15915 +C 4.33415 -1.09504 -0.09965 +O 2.97299 -1.21810 -0.17152 +H 0.31433 0.80905 0.27675 +H 0.42076 -1.04397 0.26153 +H 2.48707 2.09499 0.29478 +H 3.14668 1.50373 -1.24162 +H 4.88883 1.92225 0.34211 +H 4.80809 -2.06636 -0.30440 + +15 +-1463.64 +C 0.95503 -0.04613 0.28130 +C 2.44109 -0.02442 -0.04687 +C 2.83102 1.26040 -0.77186 +N 4.22704 1.09868 -1.16380 +N 4.56034 -0.02257 -1.85280 +C 3.82515 -1.07134 -1.66202 +O 2.73124 -1.17704 -0.86316 +H 0.67459 0.80112 0.91425 +H 0.69305 -0.97355 0.80199 +H 0.35128 -0.01874 -0.63259 +H 3.00954 -0.13244 0.88578 +H 2.71507 2.13061 -0.11834 +H 2.21781 1.41275 -1.66790 +H 4.57951 1.93113 -1.63879 +H 4.01520 -2.02268 -2.18122 + +13 +-1313.78 +C 0.95409 0.01857 -0.00139 +C 2.43223 0.03399 -0.00178 +C 3.27867 1.12390 -0.04491 +N 4.53778 0.61202 -0.05066 +O 5.71015 1.32771 -0.15924 +N 4.59712 -0.71399 0.00991 +C 3.31075 -1.07680 0.02477 +H 0.54604 1.03470 0.01027 +H 0.57499 -0.50923 0.87912 +H 0.57808 -0.48717 -0.89636 +H 3.09201 2.18537 -0.08459 +H 5.44301 2.13983 0.29169 +H 3.06419 -2.13123 0.04959 + +16 +-1660.86 +C 0.58303 1.23103 0.66564 +C -0.82607 0.76366 0.42243 +C -0.83941 0.00181 -0.85998 +C 0.56310 -0.01182 -1.40813 +C 1.24320 0.00956 -0.01773 +C 0.50382 -1.14785 0.67872 +N -0.90290 -0.70699 0.42928 +H 0.80343 2.17464 0.15820 +H 0.81855 1.30183 1.73159 +H -1.65998 1.34882 0.76451 +H -1.68254 -0.01471 -1.52521 +H 0.77886 -0.92237 -1.97536 +H 0.78596 0.87679 -2.00532 +H 2.33245 -0.02441 -0.00840 +H 0.71404 -1.20155 1.75219 +H 0.69941 -2.11957 0.21303 + +14 +-1461.79 +C 0.93993 -0.13230 -0.00424 +C 2.39995 0.07317 -0.00469 +C 3.22012 1.18106 -0.00096 +C 2.83948 2.60837 0.00538 +C 4.51825 0.62353 -0.00475 +N 4.49931 -0.71039 -0.01041 +O 3.15904 -1.05622 -0.01047 +H 0.40487 0.82198 0.00800 +H 0.63423 -0.70410 0.87727 +H 0.63087 -0.68340 -0.89768 +H 3.72287 3.25473 0.01218 +H 2.24221 2.84294 0.89221 +H 2.24881 2.85239 -0.88331 +H 5.47381 1.12885 -0.00368 + +12 +-1264.35 +C 0.90137 -0.04985 0.00541 +C 2.37413 0.02762 0.00236 +C 3.16517 1.14687 0.00260 +O 2.92968 2.44583 0.00526 +O 4.47618 0.80377 -0.00068 +N 4.57992 -0.58122 -0.00312 +C 3.31835 -1.02332 -0.00121 +H 0.55888 -1.08971 -0.00659 +H 0.48709 0.45216 -0.87493 +H 0.49226 0.43020 0.90028 +H 3.81631 2.84762 0.00407 +H 3.14391 -2.09067 -0.00250 + +10 +-1122.37 +C 1.04972 -0.00211 -0.09333 +C 2.37936 0.00267 0.01714 +C 3.24244 -1.14282 0.15822 +N 4.48616 -0.80482 0.24144 +O 4.53960 0.63794 0.15875 +C 3.27138 1.16145 0.02145 +O 2.96080 2.33385 -0.07523 +H 0.50226 0.93154 -0.19531 +H 0.47692 -0.92307 -0.08540 +H 2.84575 -2.16620 0.18697 + +12 +-1264.07 +C 1.00260 -0.00882 -0.08290 +C 2.51129 0.01768 0.03523 +C 3.11959 -1.16489 -0.61021 +N 3.91700 -0.88929 -1.58161 +O 3.94748 0.53329 -1.71967 +C 3.12204 1.10776 -0.78015 +O 2.92398 2.30550 -0.64933 +H 0.56299 0.89052 0.36062 +H 0.58556 -0.88312 0.42773 +H 0.68023 -0.05174 -1.12971 +H 2.85031 0.07448 1.07265 +H 2.90414 -2.18418 -0.26072 + +14 +-1377.12 +C 0.98278 -0.00585 0.18444 +C 2.46687 0.04729 -0.10818 +C 3.30145 1.04474 0.73391 +N 4.27079 -0.05456 0.91704 +O 4.72292 -0.17838 2.25114 +C 3.33974 -1.01434 0.59198 +O 3.24319 -2.18200 0.88801 +H 0.52171 -0.86018 -0.32210 +H 0.48749 0.90262 -0.17426 +H 0.78222 -0.10072 1.25677 +H 2.67121 0.09957 -1.18596 +H 2.84821 1.38800 1.66954 +H 3.71556 1.89050 0.18061 +H 5.53463 -0.70447 2.12076 + +13 +-1323.67 +C 0.99843 -0.00746 -0.00532 +C 2.47695 0.04624 0.00135 +C 3.30964 1.14878 -0.00614 +N 4.56628 0.62874 0.00114 +O 5.75293 1.34700 -0.01048 +C 4.47420 -0.72785 0.01285 +N 3.21690 -1.11725 0.01442 +H 0.56389 0.99691 0.00420 +H 0.63425 -0.54621 0.87466 +H 0.64223 -0.52607 -0.90064 +H 3.10603 2.20868 -0.01799 +H 5.41633 2.25375 0.06218 +H 5.34413 -1.36853 0.01856 + +15 +-1444.08 +C 0.99128 0.03719 -0.08351 +C 2.50773 0.01553 0.04882 +C 3.01793 -1.32647 0.61909 +N 3.63348 -0.92262 1.87613 +O 3.11829 -1.59891 2.98390 +C 3.46320 0.43182 1.98063 +N 2.91233 1.08870 1.00603 +H 0.64802 -0.74091 -0.77296 +H 0.65054 1.00601 -0.46207 +H 0.50573 -0.12565 0.88548 +H 2.96654 0.21086 -0.92700 +H 3.78269 -1.75629 -0.03828 +H 2.22115 -2.06623 0.75388 +H 3.85592 -2.18143 3.24736 +H 3.82978 0.89329 2.91136 + +16 +-1562.89 +C 0.82231 0.13188 -0.57710 +C 2.19595 -0.07192 -0.00712 +C 3.15737 -0.94488 -0.79180 +O 3.22871 0.48366 -0.84456 +C 2.40811 0.16943 1.49244 +C 1.32234 0.50813 2.48574 +N 1.88935 -0.83045 2.43647 +H 0.80713 0.00789 -1.66534 +H 0.45885 1.14043 -0.35370 +H 0.12097 -0.59395 -0.15055 +H 2.79582 -1.46551 -1.66980 +H 3.93277 -1.47020 -0.24805 +H 3.39886 0.55033 1.74347 +H 0.30103 0.60443 2.14409 +H 1.58098 1.11821 3.34186 +H 2.55522 -0.97776 3.19715 + +18 +-1716.54 +C 0.88907 0.11165 0.04950 +C 2.39656 -0.02291 0.02031 +C 3.19140 0.91800 0.93340 +O 3.97844 -0.18936 1.44505 +C 3.01103 -1.13656 0.89296 +C 3.71120 -2.27640 0.15331 +N 4.44946 -3.12825 1.08896 +H 0.41832 -0.72201 -0.48188 +H 0.57610 1.04044 -0.43832 +H 0.50106 0.12115 1.07378 +H 2.77581 -0.01826 -1.00925 +H 2.63270 1.40585 1.73877 +H 3.81345 1.65358 0.41586 +H 2.34678 -1.50012 1.68914 +H 4.40861 -1.87736 -0.59199 +H 2.97242 -2.88704 -0.37546 +H 5.07046 -2.52488 1.63440 +H 5.05694 -3.75605 0.56511 + +18 +-1718.88 +C 0.86497 -0.03737 -0.23365 +C 2.31175 0.18403 0.08460 +C 2.70481 0.04434 1.52186 +O 3.21045 -0.45870 -0.83332 +C 3.15744 0.97590 -0.89906 +C 4.42726 1.66858 -0.53049 +N 5.23666 1.82896 -1.73382 +H 0.66621 0.03638 -1.30809 +H 0.24768 0.70972 0.27506 +H 0.54595 -1.03092 0.09744 +H 3.78215 -0.09406 1.65255 +H 2.21229 -0.82353 1.97311 +H 2.40367 0.93529 2.08182 +H 2.65872 1.43685 -1.74400 +H 5.00343 1.10937 0.21268 +H 4.19957 2.65360 -0.11153 +H 5.42865 0.90083 -2.11400 +H 6.14218 2.21719 -1.47575 + +13 +-1358.25 +C -1.51617 0.71846 0.31424 +C -1.17903 -0.62045 -0.28792 +C -0.22868 -1.52804 0.34767 +C 1.05984 -1.22141 0.51059 +C 1.38478 0.14118 0.05721 +N 0.59571 0.98474 -0.53209 +N -0.67457 0.62501 -0.87932 +H -2.50733 1.11918 0.14424 +H -1.06137 1.02041 1.24937 +H -1.95260 -1.10736 -0.87260 +H -0.59405 -2.49867 0.66827 +H 1.80754 -1.85494 0.96014 +H 2.41222 0.47022 0.28421 + +14 +-1450.81 +C 0.90617 -0.01760 0.12403 +C 2.41992 0.00195 -0.04433 +C 3.14530 1.02408 0.84508 +O 3.74840 -0.02026 1.64236 +C 3.16652 -1.04263 0.80126 +C 2.81230 0.03507 -1.43442 +N 3.11780 0.06191 -2.55523 +H 0.61881 -0.04322 1.18155 +H 0.46593 -0.89892 -0.35686 +H 0.44771 0.87415 -0.31889 +H 2.50564 1.66663 1.45855 +H 3.90890 1.64285 0.36255 +H 3.94281 -1.62489 0.29296 +H 2.54010 -1.72402 1.38682 + +18 +-1716.69 +C 1.04095 -0.05726 0.10526 +C 2.52864 -0.03710 0.00661 +C 3.24577 -0.64647 -1.16969 +O 2.42214 -1.17263 -2.21890 +C 3.21067 0.85324 -1.00518 +C 4.43821 1.60989 -0.62254 +N 5.21484 1.85195 -1.82892 +H 0.70462 0.69597 0.82483 +H 0.69997 -1.03686 0.45470 +H 0.55433 0.15351 -0.85251 +H 2.98752 -0.16601 0.98051 +H 4.17890 -1.16228 -0.96621 +H 2.68414 -0.80501 -3.08095 +H 2.57926 1.42779 -1.67504 +H 5.04530 1.06244 0.10658 +H 4.15286 2.56580 -0.17202 +H 5.55687 0.96343 -2.19141 +H 6.04351 2.39334 -1.58667 + +18 +-1713.32 +C 1.06759 0.09173 -0.11761 +C 2.55620 0.04478 -0.06939 +C 3.39106 -0.67473 -1.09893 +O 2.72308 -1.26784 -2.22340 +C 3.45296 0.84540 -1.00238 +C 2.87075 1.67862 -2.11893 +N 4.65971 1.45071 -0.39473 +H 0.69976 0.85272 0.57783 +H 0.65611 -0.87330 0.19451 +H 0.66190 0.32411 -1.10419 +H 2.87880 -0.07575 0.96157 +H 4.25644 -1.22125 -0.73303 +H 1.84494 -0.89414 -2.39419 +H 2.00584 1.22198 -2.60636 +H 3.62675 1.84730 -2.89426 +H 2.55499 2.65492 -1.73468 +H 5.06035 0.84849 0.32278 +H 4.42168 2.32606 0.07038 + +14 +-1452.8 +C 1.03401 0.00006 -0.07364 +C 2.52341 -0.01942 -0.02444 +C 3.35570 -0.74906 -1.04564 +O 2.66987 -1.40395 -2.12516 +C 3.33560 0.76121 -1.03635 +C 4.50491 1.46561 -0.59076 +N 5.44399 2.03836 -0.22538 +H 0.64560 0.71087 0.66301 +H 0.63445 -0.98997 0.16775 +H 0.64992 0.29733 -1.05456 +H 2.87483 -0.06757 1.00235 +H 4.25119 -1.24578 -0.67871 +H 1.85960 -0.95059 -2.41102 +H 2.80176 1.24911 -1.84390 + +14 +-1449.37 +C 0.91278 0.02113 0.04745 +C 2.42630 -0.02023 0.00632 +C 3.16685 0.96673 0.91702 +O 4.01906 -0.09251 1.42160 +C 3.11480 -1.09791 0.86941 +C 3.83120 -2.12989 0.14574 +N 4.37342 -2.96709 -0.44989 +H 0.49051 -0.83369 -0.49053 +H 0.54000 0.93427 -0.42756 +H 0.53316 -0.00475 1.07418 +H 2.79335 0.02033 -1.02807 +H 2.58281 1.41824 1.72513 +H 3.74048 1.73918 0.39790 +H 2.48706 -1.50409 1.67270 + +14 +-1473.48 +C 0.92491 0.04770 -0.00758 +C 2.40482 -0.00714 -0.00110 +C 3.27471 1.06670 0.00245 +O 4.56718 0.64952 0.00860 +C 4.53783 -0.70890 0.00927 +C 3.23898 -1.15262 0.00311 +N 2.84189 -2.43350 0.00173 +H 0.56371 1.08134 0.00130 +H 0.51852 -0.45953 0.87328 +H 0.52740 -0.44146 -0.90267 +H 3.13557 2.13883 0.00149 +H 5.50148 -1.19631 0.01436 +H 1.86516 -2.70592 -0.02174 +H 3.49545 -3.20994 -0.01320 + +18 +-1732.56 +C 1.04351 -0.00089 -0.15596 +C 2.54976 -0.00135 0.04457 +C 3.02330 1.07067 1.01084 +O 4.32588 0.66110 1.44491 +C 4.41963 -0.76760 1.30204 +C 3.09981 -1.26003 0.69991 +N 3.23969 -2.38529 -0.22308 +H 0.73588 -0.79941 -0.83760 +H 0.70999 0.95217 -0.57684 +H 0.51550 -0.14944 0.79433 +H 3.04258 0.15627 -0.92451 +H 2.38137 1.14607 1.89402 +H 3.08964 2.05578 0.54045 +H 5.28095 -0.97792 0.65769 +H 4.60866 -1.21545 2.28277 +H 2.44044 -1.57104 1.51972 +H 3.87914 -2.13474 -0.97894 +H 2.34839 -2.57276 -0.67612 + +16 +-1596.37 +C 0.99437 0.01205 0.07587 +C 2.47289 0.04102 -0.05224 +C 3.29600 -0.99299 -0.19664 +O 4.64208 -0.70635 -0.24662 +C 4.68119 0.73683 -0.30327 +C 3.27994 1.28298 0.04375 +N 2.80968 2.33462 -0.84992 +H 0.61223 -1.01440 0.06475 +H 0.52288 0.55155 -0.75155 +H 0.68268 0.47534 1.01720 +H 3.05727 -2.04291 -0.24885 +H 4.99614 1.01789 -1.31653 +H 5.43986 1.10458 0.39640 +H 3.26594 1.65368 1.07501 +H 2.82613 1.98665 -1.80835 +H 3.46281 3.11550 -0.82557 + +18 +-1715.96 +C 0.97871 0.07938 0.18432 +C 2.47189 -0.10132 -0.07497 +C 2.79228 -0.06179 -1.56806 +O 3.22772 0.94960 0.60485 +C 4.09588 -0.04415 1.21688 +C 3.11970 -1.17109 0.85348 +N 3.80658 -2.23937 0.11609 +H 0.76353 0.16114 1.25527 +H 0.41265 -0.77249 -0.20765 +H 0.60155 0.98790 -0.29735 +H 3.87200 -0.06540 -1.75221 +H 2.39142 0.84811 -2.02842 +H 2.35425 -0.92120 -2.08574 +H 5.07897 -0.04737 0.73390 +H 4.21729 0.13474 2.28887 +H 2.50444 -1.51833 1.68852 +H 4.45858 -1.92370 -0.60104 +H 3.17245 -2.89318 -0.34233 + +18 +-1717.54 +C 0.85024 0.23404 -0.28009 +C 2.31623 0.14185 0.06987 +C 2.60594 0.22760 1.55008 +O 2.26010 -0.99872 2.18512 +C 3.17840 -0.78172 -0.76480 +C 3.29322 0.70416 -0.94770 +N 4.53074 1.37602 -0.57032 +H 0.68469 0.21275 -1.36303 +H 0.42524 1.16788 0.10313 +H 0.29322 -0.60280 0.15305 +H 2.03862 1.03932 2.01744 +H 3.66447 0.40408 1.76052 +H 1.31227 -1.14533 2.03620 +H 2.71437 -1.35267 -1.56032 +H 3.98489 -1.31495 -0.27290 +H 2.86216 1.10527 -1.86458 +H 5.07684 0.83773 0.10065 +H 4.34792 2.28287 -0.14329 + +16 +-1530.77 +C -1.82888 0.97657 0.39012 +C -1.33349 -0.36131 -0.09704 +C -0.24044 -1.19891 0.43872 +N 0.70640 -0.45783 -0.37978 +C 1.97066 -0.07278 0.10630 +C 0.78671 0.89730 0.16279 +C -0.59969 0.90508 -0.49287 +H -2.74115 1.36514 -0.04886 +H -1.71186 1.21206 1.44124 +H -1.90660 -0.86733 -0.86691 +H -0.10858 -1.11217 1.52336 +H -0.31339 -2.24595 0.13548 +H 2.32958 -0.51687 1.02569 +H 2.73755 0.12651 -0.63178 +H 0.70203 1.18717 1.21666 +H -0.69420 1.26997 -1.51266 + +21 +-2064.84 +C 2.09358 -0.31345 -1.50889 +C 2.41650 0.07628 -0.07406 +C 3.12840 1.42528 0.02669 +C 2.28918 2.61700 -0.42784 +C 3.03291 3.81256 0.15176 +C 3.66181 3.31521 1.45189 +C 3.47298 1.79915 1.46837 +H 1.64214 -1.31040 -1.53537 +H 2.99923 -0.33516 -2.12301 +H 1.38482 0.38583 -1.96227 +H 3.05381 -0.70003 0.36668 +H 1.48757 0.09108 0.50914 +H 4.05519 1.39223 -0.56233 +H 1.27645 2.56566 -0.00926 +H 2.20503 2.68381 -1.51686 +H 3.82211 4.13274 -0.53890 +H 2.36996 4.66764 0.31429 +H 4.72478 3.57910 1.48452 +H 3.18499 3.77185 2.32586 +H 4.36882 1.28095 1.82501 +H 2.64985 1.54154 2.14632 + +14 +-1488.23 +C 1.01505 -0.02534 -0.00568 +C 2.48499 0.10057 -0.00117 +N 3.22506 1.19053 0.00404 +C 4.51620 0.71427 0.00642 +C 5.66792 1.63699 0.01202 +C 4.49572 -0.66075 0.00219 +O 3.19675 -1.06743 -0.00264 +H 0.54299 0.96147 0.00285 +H 0.67497 -0.57553 0.87649 +H 0.67907 -0.55829 -0.89992 +H 6.61623 1.09062 0.02668 +H 5.63329 2.28366 0.89428 +H 5.65260 2.27007 -0.88057 +H 5.24501 -1.43808 0.00199 + +18 +-1728.72 +C 0.97815 -0.00011 0.06612 +C 2.50387 0.01827 -0.06165 +C 3.03944 -1.31910 -0.61875 +O 2.69521 -1.49943 -1.99890 +C 3.21147 -0.42169 -2.78841 +C 2.68152 0.93443 -2.30036 +N 2.95367 1.17377 -0.87003 +H 0.60657 0.95834 0.44534 +H 0.66632 -0.77651 0.77434 +H 0.47887 -0.20656 -0.88596 +H 2.90861 0.14965 0.94949 +H 2.62109 -2.16287 -0.05907 +H 4.13114 -1.37037 -0.51882 +H 4.30714 -0.44952 -2.76098 +H 2.90076 -0.59051 -3.82402 +H 3.13807 1.73911 -2.88751 +H 1.60110 0.99434 -2.47487 +H 3.96410 1.26243 -0.75583 + +18 +-1716.03 +C 0.92962 -0.10979 0.17212 +C 2.43702 0.01827 -0.03079 +C 2.85130 -0.02304 -1.51056 +O 2.37517 1.13317 -2.19269 +C 3.11164 1.11755 0.83140 +C 4.13647 0.03881 1.20522 +N 3.15838 -0.99082 0.80091 +H 0.66515 -0.16700 1.23460 +H 0.54067 -1.00995 -0.31549 +H 0.40373 0.75454 -0.24567 +H 2.45559 -0.91266 -2.01196 +H 3.93985 -0.03736 -1.62363 +H 1.40992 1.04919 -2.27639 +H 2.51470 1.46827 1.68230 +H 3.51116 1.98565 0.30045 +H 5.04456 0.05029 0.59223 +H 4.42314 0.00635 2.25974 +H 3.55889 -1.77925 0.29520 + +18 +-1710.06 +C 0.98240 -0.09198 0.03481 +C 2.49612 0.00455 0.04560 +C 3.16137 1.09018 0.94875 +O 2.40683 1.56702 2.08866 +C 4.20026 -0.02660 1.24058 +N 3.12445 -1.01337 0.94215 +C 3.65775 -2.12667 0.16364 +H 0.65495 -0.96649 -0.53796 +H 0.54768 0.79512 -0.43814 +H 0.56167 -0.17483 1.04276 +H 2.89137 0.03295 -0.98082 +H 3.56709 1.94435 0.39526 +H 2.12812 0.74326 2.53201 +H 5.05746 -0.01823 0.55537 +H 4.57221 -0.06481 2.26888 +H 2.83654 -2.75453 -0.19924 +H 4.29088 -2.75568 0.79928 +H 4.25340 -1.81513 -0.70321 + +14 +-1479.26 +C 0.92038 0.06138 0.00950 +C 2.39802 -0.02885 -0.00858 +C 3.30447 1.01191 0.00009 +O 4.57873 0.54320 -0.02922 +C 4.49957 -0.80797 -0.05971 +N 5.65807 -1.47186 -0.09325 +C 3.18796 -1.21379 -0.04325 +H 0.58440 1.10321 0.02553 +H 0.51732 -0.43914 0.89565 +H 0.49773 -0.41740 -0.87965 +H 3.20781 2.08847 0.02206 +H 5.69424 -2.45235 0.15776 +H 6.50394 -0.95178 0.11432 +H 2.83829 -2.23559 -0.06204 + +18 +-1711.15 +C 0.88829 -0.09354 0.12394 +C 2.40363 -0.02359 -0.04180 +C 2.84509 -0.05034 -1.50464 +O 2.36263 1.10161 -2.18997 +C 3.10197 1.05042 0.82979 +N 4.08383 0.03908 1.26737 +C 3.16971 -1.03836 0.84267 +H 0.60009 -0.13649 1.18015 +H 0.48338 -0.98470 -0.36623 +H 0.40153 0.78576 -0.30945 +H 2.47395 -0.94407 -2.01801 +H 3.93630 -0.04864 -1.59699 +H 1.41204 0.97457 -2.34976 +H 2.49647 1.44137 1.65643 +H 3.53526 1.90209 0.29590 +H 4.95324 0.07190 0.73379 +H 3.65711 -1.86745 0.31909 +H 2.59464 -1.45888 1.67668 + +13 +-1365.92 +C 0.99079 -0.01637 0.00794 +C 2.46579 0.00365 -0.01756 +C 3.32965 1.07416 0.00178 +O 4.60216 0.59080 -0.04110 +C 4.43801 -0.75932 -0.09424 +N 5.55132 -1.49044 -0.13766 +N 3.19271 -1.16514 -0.06923 +H 0.57948 0.99728 0.02689 +H 0.63298 -0.54700 0.89516 +H 0.60242 -0.52551 -0.87898 +H 3.22154 2.14773 0.03964 +H 5.45087 -2.46005 0.13298 +H 6.40041 -1.04566 0.18409 + +13 +-1351.03 +C 1.10286 -0.08326 0.16929 +C 2.42369 -0.04003 -0.02133 +C 3.28825 1.19046 0.02334 +O 4.62106 0.70286 -0.26653 +C 4.55243 -0.64767 -0.44851 +N 5.60481 -1.31966 -0.71965 +N 3.27383 -1.06168 -0.29806 +H 0.55267 -1.01663 0.11654 +H 0.53715 0.81824 0.38192 +H 3.29837 1.65427 1.01386 +H 3.01203 1.92006 -0.74323 +H 5.35846 -2.30437 -0.82030 +H 2.96523 -2.01374 -0.39658 + +15 +-1463.01 +C 0.97843 -0.01024 0.37209 +C 2.42535 -0.04479 -0.09576 +C 2.81403 1.23254 -0.83348 +O 4.13509 1.12951 -1.39691 +C 4.50650 -0.11275 -1.80197 +N 3.84849 -1.21883 -1.65100 +N 2.63833 -1.13747 -1.04295 +H 0.81541 0.82638 1.06083 +H 0.71437 -0.93395 0.89930 +H 0.28459 0.10779 -0.46827 +H 3.08734 -0.19163 0.76637 +H 2.82103 2.08111 -0.14143 +H 2.11949 1.47307 -1.64754 +H 5.49641 -0.08142 -2.28041 +H 2.37108 -2.04028 -0.64620 + +15 +-1489.07 +C 0.99083 -0.03135 0.06627 +C 2.50417 -0.03822 0.09166 +C 3.11187 1.11372 0.88328 +O 4.29600 0.55786 1.47722 +C 4.16278 -0.79505 1.46380 +N 5.06276 -1.54349 1.97129 +N 3.02639 -1.16932 0.82455 +H 0.60983 -0.90448 -0.47431 +H 0.61504 0.86893 -0.42995 +H 0.57068 -0.06478 1.07765 +H 2.90678 -0.05052 -0.92824 +H 2.46334 1.47646 1.68825 +H 3.38304 1.95408 0.23760 +H 4.77696 -2.51761 1.87213 +H 3.04401 -2.06606 0.35782 + +13 +-1370.15 +C -1.48640 0.77163 0.54344 +C -1.11661 -0.43807 -0.27507 +C -0.19289 -1.44714 0.26136 +N 1.06846 -1.22111 0.43787 +N 1.64268 0.02730 0.13913 +C 0.93550 1.00527 -0.32550 +C -0.50494 0.89152 -0.59337 +H -2.47510 1.19399 0.40754 +H -1.11011 0.84155 1.55889 +H -1.85991 -0.81902 -0.96583 +H -0.60610 -2.43627 0.51509 +H 1.42136 1.97063 -0.53957 +H -0.84382 1.38934 -1.49445 + +13 +-1350.31 +C 0.96154 -0.00665 -0.00806 +C 2.43972 0.02255 -0.00118 +C 3.28747 1.04993 0.00421 +O 4.64191 0.67852 0.01078 +C 4.54469 -0.70481 0.00936 +N 5.59645 -1.43667 0.01506 +N 3.23637 -1.08132 0.00173 +H 0.54300 1.00495 -0.00448 +H 0.58391 -0.53151 0.87509 +H 0.59207 -0.52201 -0.90020 +H 3.10707 2.10966 0.00452 +H 5.31748 -2.41801 0.01288 +H 2.88780 -2.02415 0.00095 + +14 +-1384.49 +C 0.86975 0.01898 -0.03331 +C 2.39105 -0.00512 -0.09087 +C 3.00805 -0.03409 1.30032 +O 2.81560 -1.14139 -0.82490 +C 3.42451 -0.58195 -1.88405 +N 3.49056 0.69646 -1.94787 +O 2.84746 1.16339 -0.78245 +H 0.44754 0.04467 -1.04526 +H 0.50498 0.90779 0.49162 +H 0.47666 -0.87727 0.45809 +H 4.10272 -0.04422 1.23647 +H 2.70773 -0.93245 1.84950 +H 2.72648 0.85195 1.87879 +H 3.81818 -1.30193 -2.61263 + +14 +-1375.25 +C 0.99049 -0.01198 0.35915 +C 2.41197 -0.06346 -0.17367 +C 2.82081 1.24421 -0.81904 +O 4.13559 1.12803 -1.37783 +C 4.48216 -0.11045 -1.79980 +N 3.77539 -1.19214 -1.73515 +O 2.47563 -1.05349 -1.20105 +H 0.87035 0.78322 1.10094 +H 0.72513 -0.96696 0.82502 +H 0.27153 0.14985 -0.45210 +H 3.10362 -0.34647 0.63008 +H 2.84064 2.05251 -0.08166 +H 2.14370 1.53267 -1.63052 +H 5.49977 -0.10481 -2.21601 + +12 +-1301.31 +C 0.96758 -0.00918 -0.00775 +C 2.44403 0.04148 -0.00094 +C 3.28985 1.06403 0.00463 +O 4.63827 0.69650 0.01055 +C 4.54461 -0.68956 0.00824 +O 5.49701 -1.45235 0.01193 +N 3.22198 -1.06234 0.00128 +H 0.53543 0.99698 -0.00445 +H 0.59571 -0.53843 0.87551 +H 0.60365 -0.52864 -0.90010 +H 3.10411 2.12356 0.00542 +H 2.92450 -2.02557 -0.00128 + +12 +-1300.24 +C 1.09351 -0.07830 0.17658 +C 2.40843 0.00999 -0.02335 +C 3.29216 1.21016 0.03319 +O 4.60384 0.69837 -0.28252 +C 4.50635 -0.65072 -0.49115 +O 5.43875 -1.38201 -0.77456 +N 3.20638 -1.03750 -0.33292 +H 0.56576 -1.02361 0.10249 +H 0.50519 0.80112 0.42021 +H 3.32478 1.65538 1.03150 +H 3.02234 1.96142 -0.71406 +H 2.92436 -1.99819 -0.44813 + +14 +-1438.72 +C 0.97711 -0.00699 0.05351 +C 2.49091 -0.02229 0.09226 +C 3.10240 1.11658 0.88199 +O 4.32742 0.56757 1.38876 +C 4.21271 -0.79401 1.36470 +O 5.05322 -1.57395 1.77624 +N 3.03233 -1.15352 0.76935 +H 0.59667 -0.87393 -0.49728 +H 0.60973 0.89933 -0.43818 +H 0.55006 -0.04769 1.06150 +H 2.89690 -0.03442 -0.92668 +H 2.49121 1.43107 1.73527 +H 3.31569 1.98700 0.25464 +H 2.94601 -2.11359 0.46209 + +14 +-1460.57 +C 0.90817 0.08677 -0.00831 +C 2.38544 0.03900 -0.00261 +C 3.26555 1.09500 0.00630 +O 4.53840 0.63503 0.00877 +N 4.52724 -0.74592 0.00147 +C 3.23706 -1.09993 -0.00527 +C 2.87185 -2.53497 -0.01443 +H 0.54252 1.11868 -0.00000 +H 0.50447 -0.42162 0.87304 +H 0.51197 -0.40475 -0.90255 +H 3.15875 2.16965 0.01148 +H 1.78646 -2.67477 -0.01060 +H 3.27856 -3.04021 0.86815 +H 3.27081 -3.02654 -0.90813 + +16 +-1577.58 +C 0.97668 0.01622 0.01806 +C 2.49498 -0.00550 -0.05047 +C 3.10323 -1.22195 0.61002 +O 3.29928 -0.84072 1.97704 +N 3.50673 0.56098 1.99834 +C 3.07525 1.01487 0.86593 +C 3.10213 2.46585 0.52008 +H 0.55229 -0.81127 -0.55969 +H 0.58480 0.95306 -0.39238 +H 0.61274 -0.06561 1.04840 +H 2.84330 0.11806 -1.07920 +H 4.08289 -1.46563 0.18349 +H 2.46667 -2.11007 0.56134 +H 2.77571 2.61943 -0.51096 +H 4.11950 2.84834 0.63421 +H 2.43557 3.01044 1.19344 + +13 +-1336.85 +C 0.93306 0.03066 0.01048 +C 2.40970 0.00457 0.01215 +C 3.27006 1.07630 -0.02287 +O 4.55116 0.63929 -0.00445 +N 4.56026 -0.74205 0.04550 +C 3.27966 -1.11325 0.05757 +N 2.86114 -2.38833 0.10243 +H 0.55176 1.05751 0.01777 +H 0.53650 -0.48151 0.89325 +H 0.54107 -0.46761 -0.88273 +H 3.14424 2.14794 -0.05871 +H 1.92140 -2.64873 -0.16569 +H 3.55536 -3.11110 -0.05514 + +16 +-1613.83 +C 1.91516 -0.00036 -0.45901 +C 0.87487 0.77067 0.29724 +C 0.87523 -0.77046 0.29718 +C -0.58324 -0.99889 -0.11877 +C -1.03177 -0.00001 -1.26644 +C -0.58301 0.99886 -0.11906 +N -1.35894 0.00012 0.76472 +H 1.87730 -0.00027 -1.54196 +H 2.92668 -0.00017 -0.06829 +H 1.12032 1.28401 1.21681 +H 1.12015 -1.28412 1.21720 +H -0.96781 -2.01904 -0.13537 +H -2.09673 -0.00006 -1.52701 +H -0.43369 -0.00020 -2.18052 +H -0.96756 2.01905 -0.13573 +H -1.07390 0.00021 1.74204 + +13 +-1300.48 +C 1.04103 -0.05066 0.20751 +C 2.36287 -0.00369 0.02753 +C 3.27586 1.17376 0.00580 +O 4.59261 0.71410 -0.39628 +N 4.46872 -0.65397 -0.70570 +C 3.26668 -1.12357 -0.27427 +N 3.01658 -2.37427 -0.09694 +H 0.48393 -0.98006 0.15212 +H 0.47195 0.85496 0.39360 +H 3.37229 1.62003 1.00022 +H 2.94690 1.93306 -0.71028 +H 5.26880 -1.23876 -0.48359 +H 2.07075 -2.50271 0.26943 + +15 +-1445.53 +C 0.98450 -0.01788 0.00857 +C 2.49870 -0.01962 -0.01555 +C 3.10230 1.04914 0.88559 +O 4.40477 0.59012 1.29136 +N 4.36129 -0.80460 1.16060 +C 3.17213 -1.19122 0.62041 +N 2.70605 -2.39161 0.66216 +H 0.58477 -0.78228 -0.66524 +H 0.59213 0.95192 -0.31291 +H 0.59752 -0.23011 1.01079 +H 2.87843 0.07480 -1.03964 +H 2.50974 1.21635 1.79307 +H 3.20892 2.00448 0.36218 +H 4.69182 -1.34699 1.95341 +H 1.80671 -2.45645 0.17715 + +12 +-1261.81 +C 0.93967 0.01877 -0.00806 +C 2.41254 0.04441 -0.00038 +C 3.28662 1.04663 0.00274 +O 4.61829 0.70505 0.01055 +N 4.55761 -0.70456 0.01967 +C 3.26295 -1.14704 0.00433 +O 2.87296 -2.29868 -0.00504 +H 0.52445 1.03175 -0.00469 +H 0.55903 -0.50406 0.87490 +H 0.56809 -0.49474 -0.90027 +H 3.09368 2.10576 0.00038 +H 5.39541 -1.26492 0.00661 + +12 +-1246. +C 1.07250 -0.04391 0.17844 +C 2.39446 0.02273 -0.00920 +C 3.28689 1.20718 0.02047 +O 4.60172 0.73936 -0.33748 +N 4.49706 -0.66104 -0.49984 +C 3.23729 -1.14304 -0.31141 +O 2.87247 -2.30212 -0.37474 +H 0.54874 -0.99504 0.11922 +H 0.48483 0.84199 0.39221 +H 3.34316 1.64616 1.01950 +H 2.98364 1.96705 -0.70522 +H 5.31615 -1.21791 -0.70056 + +14 +-1390.28 +C 0.99140 -0.01244 0.00107 +C 2.50466 0.00836 0.02730 +C 3.08908 1.08058 0.92362 +O 4.40063 0.61668 1.27419 +N 4.32681 -0.79673 1.19140 +C 3.12220 -1.19770 0.66022 +O 2.68281 -2.33341 0.66205 +H 0.62626 -0.82688 -0.63379 +H 0.59627 0.93010 -0.39111 +H 0.57474 -0.16900 1.00225 +H 2.90735 0.08983 -0.98955 +H 2.51713 1.22087 1.84811 +H 3.17136 2.04289 0.40982 +H 4.84522 -1.36502 1.84904 + +14 +-1425.3 +C 0.83536 0.02607 0.03457 +C 2.17728 -0.01274 0.01932 +C 3.03387 1.22051 -0.04878 +O 4.22143 0.98476 0.71804 +N 5.05334 0.01559 0.10578 +C 4.40843 -1.07847 -0.16809 +C 2.93977 -1.30454 0.10369 +H 0.29395 0.96682 -0.01303 +H 0.24209 -0.88166 0.10009 +H 2.52541 2.08862 0.38253 +H 3.30838 1.45751 -1.08329 +H 4.97228 -1.92557 -0.59123 +H 2.57122 -2.01955 -0.63986 +H 2.85044 -1.75477 1.09784 + +16 +-1568.72 +C 0.91531 0.01193 0.15164 +C 2.44107 0.00433 0.12011 +C 2.96961 1.21643 -0.63971 +O 4.33787 0.97646 -0.96707 +N 4.44484 0.01049 -1.99056 +C 3.79746 -1.07750 -1.71525 +C 2.99791 -1.29886 -0.46029 +H 0.53917 0.94089 0.59415 +H 0.53469 -0.82318 0.74994 +H 0.49693 -0.07679 -0.85742 +H 2.79420 0.07022 1.15747 +H 2.91831 2.11458 -0.01458 +H 2.40325 1.42051 -1.55751 +H 3.86897 -1.92331 -2.41820 +H 2.20063 -2.01462 -0.69050 +H 3.66200 -1.78919 0.26142 + +13 +-1309.94 +C 0.87939 -0.05636 0.14178 +C 2.21318 -0.06236 0.01090 +C 3.03096 1.21433 -0.09784 +O 4.28600 1.05969 0.59485 +N 5.06532 -0.05257 0.14709 +C 4.34843 -1.11166 -0.06942 +N 2.98579 -1.19856 -0.04404 +H 0.32163 0.87402 0.17943 +H 0.31020 -0.97587 0.22117 +H 2.50941 2.06404 0.35437 +H 3.23929 1.45192 -1.14717 +H 4.83817 -2.06315 -0.33230 +H 2.52429 -2.09594 -0.08522 + +15 +-1449.28 +C 0.94164 -0.00480 0.29093 +C 2.43763 -0.04420 0.02420 +C 2.91057 1.19755 -0.73286 +O 4.31452 1.06453 -0.99400 +N 4.63791 -0.07793 -1.77944 +C 3.87867 -1.10753 -1.58208 +N 2.76354 -1.19783 -0.79525 +H 0.67499 0.87092 0.89163 +H 0.62039 -0.90010 0.83460 +H 0.36980 0.03471 -0.64322 +H 2.98425 -0.12848 0.97098 +H 2.76606 2.09866 -0.12834 +H 2.38363 1.33701 -1.68481 +H 4.10134 -2.04951 -2.11064 +H 2.51438 -2.11230 -0.43683 + +12 +-1230.27 +C 0.92107 -0.07849 0.16417 +C 2.24418 -0.03259 -0.03209 +C 3.04905 1.22306 -0.12377 +O 4.22601 1.04517 0.66285 +N 5.00536 -0.05058 0.22598 +C 4.31938 -1.09787 -0.10008 +O 2.96377 -1.23408 -0.15354 +H 0.32845 0.82417 0.26912 +H 0.40245 -1.03004 0.22753 +H 2.50616 2.08658 0.27304 +H 3.33180 1.43899 -1.16033 +H 4.80261 -2.04351 -0.38774 + +15 +-1478.67 +C -1.01698 0.00019 -1.27076 +C -0.54065 0.99849 -0.13276 +N -1.31247 -0.00005 0.76562 +C -0.54054 -0.99877 -0.13266 +C 0.92558 -0.77823 0.25721 +N 1.87464 -0.00002 -0.51064 +C 0.92566 0.77829 0.25766 +H -2.08806 0.00008 -1.50616 +H -0.44393 0.00005 -2.20091 +H -0.92584 2.01901 -0.14331 +H -1.01565 -0.00012 1.74025 +H -0.92579 -2.01901 -0.14362 +H 1.22239 -1.28319 1.16639 +H 1.65233 -0.00002 -1.50579 +H 1.22237 1.28282 1.16652 + +14 +-1374.99 +C 0.95914 -0.02321 0.25325 +C 2.45385 -0.04627 -0.01973 +C 2.91403 1.20927 -0.72920 +O 4.31597 1.05884 -0.94491 +N 4.61391 -0.05671 -1.75992 +C 3.83314 -1.07800 -1.63328 +O 2.74184 -1.19028 -0.83840 +H 0.68113 0.82870 0.88186 +H 0.64892 -0.94525 0.75771 +H 0.38941 0.02844 -0.68181 +H 2.99768 -0.18109 0.92217 +H 2.75349 2.09965 -0.11340 +H 2.41835 1.35646 -1.69648 +H 3.98426 -2.00163 -2.21141 + +16 +-1561.75 +C 0.97149 0.03767 -0.10632 +C 2.45493 -0.02153 0.00929 +N 3.23639 -0.75662 -0.97127 +C 3.34127 0.71210 -0.97609 +C 4.65998 1.34923 -0.57173 +C 5.97310 1.03253 -1.24445 +O 5.23911 2.21756 -1.56371 +H 0.58882 0.90514 0.43993 +H 0.52297 -0.86137 0.32723 +H 0.63772 0.11791 -1.14587 +H 2.78636 -0.10479 1.03809 +H 2.66272 -1.06739 -1.75724 +H 2.83999 1.19947 -1.81073 +H 4.71788 1.69476 0.45625 +H 5.99291 0.23482 -1.97605 +H 6.88152 1.14175 -0.66685 + +18 +-1717.86 +C 0.78438 -0.55728 -0.37481 +C 2.23806 -0.60086 -0.69849 +N 2.74082 0.05001 -1.90916 +C 3.07590 0.65419 -0.61815 +C 4.48084 0.62079 -0.08009 +C 5.44040 -0.33828 -0.78012 +O 5.64479 0.06046 -2.13106 +H 0.64156 -0.59428 0.71010 +H 0.27321 -1.41992 -0.81415 +H 0.29985 0.35166 -0.74883 +H 2.68847 -1.55171 -0.44201 +H 1.99956 0.57886 -2.37522 +H 2.57665 1.58543 -0.37325 +H 4.43671 0.37181 0.98669 +H 4.88650 1.63689 -0.15858 +H 5.07589 -1.36936 -0.77183 +H 6.41329 -0.32146 -0.28037 +H 4.74814 0.06095 -2.52885 + +18 +-1717.32 +C 1.18868 -0.10325 -0.11956 +C 2.66639 0.07823 -0.15348 +N 3.43868 -0.38895 -1.29776 +C 3.36154 1.07542 -1.07237 +C 2.58044 1.89157 -2.06868 +C 4.63313 1.73602 -0.57941 +O 5.70469 1.36144 -1.43797 +H 0.72436 0.71120 0.44511 +H 0.93968 -1.04467 0.38103 +H 0.73615 -0.13022 -1.11567 +H 3.10826 -0.10923 0.82036 +H 2.82887 -0.66907 -2.06924 +H 1.77381 1.32548 -2.54514 +H 3.23927 2.25214 -2.86605 +H 2.13586 2.76133 -1.57411 +H 4.88787 1.42255 0.43826 +H 4.54627 2.82715 -0.58247 +H 5.56511 0.40637 -1.59475 + +16 +-1589.94 +C 0.92040 0.03379 -0.25321 +C 2.34043 0.36372 0.05558 +N 3.40888 -0.48980 -0.44285 +C 3.26662 0.85811 -1.03026 +C 4.43750 1.74652 -0.79587 +C 4.58892 2.37646 0.55914 +O 5.21504 1.97648 -1.71721 +H 0.29714 0.92530 -0.13682 +H 0.55180 -0.73090 0.43724 +H 0.79211 -0.33822 -1.27460 +H 2.46001 0.71982 1.07145 +H 3.07100 -1.19036 -1.10521 +H 2.88612 0.88833 -2.04606 +H 3.68362 2.93237 0.81432 +H 5.43055 3.07510 0.54318 +H 4.78965 1.60832 1.30958 + +16 +-1584.6 +C 1.01226 -0.28770 -0.00952 +C 2.46974 -0.32362 -0.31211 +N 2.94545 -0.19155 -1.68876 +C 3.17924 0.92607 -0.77170 +C 4.57535 1.21390 -0.31745 +C 4.63707 1.80717 1.06669 +O 3.66178 2.06596 1.76426 +H 0.84993 0.09670 1.00286 +H 0.59071 -1.29655 -0.06168 +H 0.45710 0.34954 -0.70600 +H 3.00649 -1.02276 0.31777 +H 2.17153 0.01350 -2.32441 +H 2.59781 1.82682 -0.93775 +H 5.04123 1.92944 -1.00356 +H 5.18953 0.30676 -0.31287 +H 5.65786 2.01485 1.43678 + +15 +-1429.95 +C 0.94086 0.31058 -0.30109 +C 2.35768 0.09187 0.10126 +N 3.12396 -0.99229 -0.49986 +C 3.48779 0.39054 -0.85316 +C 4.80603 0.81166 -0.34054 +N 5.48640 1.65226 -1.04847 +O 6.69636 1.91873 -0.39281 +H 0.63195 1.32980 -0.04780 +H 0.28461 -0.38506 0.23293 +H 0.78553 0.16726 -1.37595 +H 2.51438 0.25388 1.16143 +H 2.62192 -1.42801 -1.27508 +H 3.24645 0.69867 -1.86393 +H 5.16465 0.40373 0.62154 +H 7.14848 2.51236 -1.02117 + +15 +-1486.56 +C 0.90018 -0.06749 -0.46034 +C 2.15861 0.57201 0.01273 +N 3.40265 -0.19072 0.03946 +C 3.26730 0.90258 -0.95491 +C 4.10158 2.11571 -0.73627 +N 4.97570 2.05273 0.30424 +O 3.99421 3.09541 -1.45954 +H 0.16940 0.70092 -0.73122 +H 0.46691 -0.68234 0.33496 +H 1.06098 -0.70571 -1.33576 +H 1.99106 1.23784 0.85234 +H 3.29559 -1.09276 -0.42927 +H 3.17208 0.59277 -1.98928 +H 4.97177 1.23040 0.89721 +H 5.54218 2.85614 0.53594 + +14 +-1414.88 +C 0.93745 -0.01258 -0.39883 +C 2.24802 0.54588 0.03598 +N 3.45722 -0.27251 -0.03984 +C 3.31524 0.87280 -0.97614 +C 4.25638 1.99650 -0.73004 +O 5.14279 1.73596 0.26076 +O 4.21675 3.03221 -1.37139 +H 0.24632 0.80045 -0.64241 +H 0.49336 -0.60572 0.40685 +H 1.03052 -0.65345 -1.28212 +H 2.15257 1.18454 0.90821 +H 3.26891 -1.15081 -0.53470 +H 3.15342 0.62081 -2.01738 +H 4.92396 0.83847 0.60547 + +18 +-1710.53 +C 0.99942 0.05698 0.02734 +C 2.51368 -0.01758 0.02199 +N 3.14364 0.99731 0.90687 +C 4.16235 -0.00769 1.28953 +C 3.16719 -1.11722 0.89786 +C 3.71777 -2.31187 0.14963 +O 4.43206 -3.14951 1.05218 +H 0.57472 -0.79344 -0.51659 +H 0.65314 0.97226 -0.46440 +H 0.58905 0.04102 1.04328 +H 2.90898 0.02537 -1.00222 +H 2.55304 1.28166 1.69014 +H 5.06935 0.04445 0.67544 +H 4.45365 0.01473 2.34381 +H 2.53212 -1.42507 1.74145 +H 4.38821 -2.02354 -0.66714 +H 2.90247 -2.90440 -0.27634 +H 5.25659 -2.69214 1.29029 + +15 +-1492.56 +C -1.63684 0.70695 0.64141 +C -1.02020 -0.27803 -0.32711 +C 0.02035 -1.24146 0.02754 +N 1.31104 -1.25176 -0.65245 +C 1.09747 -0.27427 0.42114 +C 0.73729 1.14318 0.15561 +N -0.62980 1.07667 -0.34851 +H -2.63995 1.05749 0.43735 +H -1.35229 0.68638 1.68290 +H -1.66825 -0.59392 -1.14206 +H -0.20854 -2.06905 0.68589 +H 1.87887 -2.03632 -0.33162 +H 1.67154 -0.42228 1.32604 +H 0.79777 1.74942 1.06683 +H 1.40328 1.58428 -0.59266 + +18 +-1717.71 +C 0.92314 0.03314 -0.14973 +C 2.42142 0.02036 0.03753 +N 2.86159 -0.08494 1.43750 +C 3.26159 -0.66130 -1.01893 +C 3.23485 0.84322 -0.94069 +C 4.44435 1.61266 -0.53459 +O 5.24766 1.84460 -1.68632 +H 0.64132 0.10373 -1.20623 +H 0.48152 0.88823 0.37329 +H 0.48004 -0.88436 0.25253 +H 3.83179 -0.38713 1.51022 +H 2.32129 -0.79691 1.93038 +H 2.75748 -1.12965 -1.85772 +H 4.16329 -1.18112 -0.71677 +H 2.69076 1.37802 -1.71347 +H 5.05913 1.09095 0.20549 +H 4.15628 2.58352 -0.12019 +H 5.45743 0.97161 -2.05821 + +18 +-1721. +C 0.98154 0.14736 -0.18287 +C 2.47261 0.03320 0.00816 +N 2.91437 -0.07293 1.42442 +C 3.27426 -0.70706 -1.03925 +C 3.41594 0.78448 -0.93377 +C 2.93464 1.67027 -2.03486 +O 4.62450 1.25585 -0.30603 +H 0.68574 0.09954 -1.23561 +H 0.61597 1.09267 0.23211 +H 0.46954 -0.67348 0.33191 +H 3.79802 -0.58340 1.47343 +H 2.25511 -0.64442 1.95443 +H 2.75424 -1.11211 -1.90029 +H 4.12081 -1.31168 -0.73561 +H 2.09692 1.23855 -2.58982 +H 3.74263 1.85078 -2.75125 +H 2.61705 2.63644 -1.63082 +H 4.43744 1.40120 0.64177 + +18 +-1718.77 +C 0.97107 0.06670 0.03412 +C 2.48368 -0.05863 0.00964 +N 3.15948 0.96132 0.84649 +C 4.15532 -0.04169 1.27335 +C 3.19650 -1.18211 0.83585 +C 2.42833 -1.81162 1.99101 +O 3.79497 -2.24455 0.05036 +H 0.51195 -0.78836 -0.47208 +H 0.65016 0.97309 -0.49003 +H 0.57065 0.10968 1.05165 +H 2.83493 -0.02670 -1.03220 +H 2.58616 1.30776 1.61726 +H 5.08974 0.00897 0.70103 +H 4.40870 -0.00209 2.33822 +H 1.98652 -1.05759 2.65134 +H 3.09176 -2.43432 2.60147 +H 1.61961 -2.44933 1.61849 +H 4.30426 -1.79110 -0.64376 + +16 +-1577.64 +C 1.00795 0.07022 0.00710 +C 2.52316 0.00881 0.01004 +N 3.13749 0.99752 0.93787 +C 4.17273 -0.01302 1.26497 +C 3.17869 -1.11450 0.84969 +C 3.72312 -2.34701 0.10641 +O 4.52585 -2.35635 -0.82646 +H 0.59474 -0.76492 -0.56801 +H 0.65720 0.99852 -0.45609 +H 0.59117 0.01677 1.01884 +H 2.92465 0.08770 -1.00985 +H 2.54869 1.24798 1.73295 +H 5.06953 0.06623 0.63917 +H 4.48013 -0.02543 2.31476 +H 2.55059 -1.42846 1.69778 +H 3.33189 -3.30820 0.48050 + +16 +-1581.72 +C 0.98297 0.10242 0.21919 +C 2.46065 -0.10028 -0.09362 +N 2.75782 -1.48319 -0.52493 +C 2.77356 -1.52266 -1.99770 +C 3.16187 -0.14041 -2.39220 +O 2.11433 0.83554 -2.39889 +C 2.94174 0.74726 -1.23025 +H 0.78665 1.14737 0.48219 +H 0.67353 -0.52440 1.06232 +H 0.34373 -0.14620 -0.63543 +H 3.04898 0.11438 0.80513 +H 2.05968 -2.13157 -0.16756 +H 3.49597 -2.26545 -2.34704 +H 1.78273 -1.77670 -2.38999 +H 4.02549 -0.02991 -3.02524 +H 3.63885 1.53333 -0.99294 + +18 +-1734.67 +C 1.01266 0.03291 0.02213 +C 2.53502 -0.00072 0.03839 +N 3.09675 1.08704 0.85672 +C 4.45509 0.63751 1.16863 +C 4.33835 -0.85782 1.42144 +C 3.09170 -1.29338 0.65707 +O 3.42451 -2.25483 -0.33694 +H 0.61779 -0.78662 -0.58713 +H 0.64898 0.97432 -0.40286 +H 0.59492 -0.06556 1.03003 +H 2.88981 0.11244 -0.99442 +H 2.56646 1.15766 1.72654 +H 5.11116 0.83187 0.31181 +H 4.86688 1.16932 2.03175 +H 5.24371 -1.39034 1.11412 +H 4.18669 -1.03549 2.49328 +H 2.38008 -1.75924 1.34777 +H 4.05947 -1.84475 -0.95036 + +12 +-1330.49 +C 0.99890 0.04876 -0.00655 +C 2.47996 0.05247 -0.00159 +N 3.27165 1.08160 0.00087 +C 4.54252 0.54123 0.00395 +C 4.65930 -0.79320 0.00338 +C 3.26888 -1.22887 -0.00059 +O 2.82302 -2.35137 -0.00263 +H 0.62005 1.07399 0.00217 +H 0.63133 -0.47692 0.87847 +H 0.63767 -0.45947 -0.90428 +H 5.39187 1.21683 0.00657 +H 5.52861 -1.42000 0.00525 + +18 +-1725.05 +C 0.93694 -0.05865 0.07104 +C 2.44632 -0.01058 0.03563 +N 2.97794 -0.01804 -1.34602 +C 3.17574 1.07714 0.85575 +C 4.22651 0.02337 1.26626 +C 3.22738 -1.08705 0.86087 +O 3.77148 -2.18634 0.10212 +H 0.56543 -0.07447 1.10165 +H 0.55551 -0.95573 -0.42997 +H 0.49964 0.81665 -0.42224 +H 3.96125 0.25102 -1.42096 +H 2.48428 0.62350 -1.96917 +H 2.59458 1.44662 1.70977 +H 3.56241 1.94304 0.31068 +H 5.14116 0.04640 0.66324 +H 4.50642 0.03787 2.32373 +H 2.66459 -1.46508 1.72352 +H 3.62269 -1.90111 -0.82225 + +16 +-1582.17 +C 0.94905 -0.01004 0.06197 +C 2.46370 0.01763 -0.00295 +N 3.19590 0.99561 0.84922 +C 2.42130 1.50843 1.98070 +C 4.16177 -0.01985 1.33897 +C 3.21907 -1.08320 0.75413 +O 3.12279 -2.29003 0.84628 +H 0.56251 -0.81039 -0.57857 +H 0.52480 0.93108 -0.30285 +H 0.56729 -0.19813 1.07005 +H 2.79268 0.06935 -1.05028 +H 1.61475 2.16051 1.62936 +H 3.06656 2.12521 2.61668 +H 1.98911 0.72303 2.61190 +H 5.13303 0.01341 0.83605 +H 4.31129 -0.08610 2.42014 + +18 +-1718.08 +C 0.97819 0.03344 0.10557 +C 2.48633 -0.06937 -0.01724 +N 3.20169 0.96255 0.77298 +C 4.19540 -0.05204 1.20369 +C 5.49162 0.06768 0.41523 +C 3.18817 -1.16902 0.81968 +O 3.68548 -2.32695 0.11510 +H 0.49844 -0.81404 -0.39487 +H 0.61119 0.94998 -0.36825 +H 0.64917 0.03480 1.15007 +H 2.79092 -0.06995 -1.07268 +H 2.65451 1.33812 1.54952 +H 4.40471 -0.01712 2.28025 +H 5.32220 0.07974 -0.66729 +H 6.15322 -0.77521 0.64071 +H 6.02372 0.98718 0.68270 +H 2.59497 -1.49572 1.68442 +H 4.14417 -1.97491 -0.66714 + +15 +-1500.31 +C -1.31091 0.65916 0.03482 +C -1.02526 -0.78521 -0.15041 +N -0.32989 -1.57743 0.85415 +C 0.45252 -1.08152 -0.27642 +C 1.13892 0.29502 -0.28688 +N 1.06997 1.23278 0.83167 +C 0.01286 1.29745 -0.16751 +H -2.02156 1.00694 -0.72222 +H -1.72735 0.87456 1.02423 +H -1.72853 -1.30802 -0.78395 +H -0.13001 -1.04470 1.69782 +H 0.76317 -1.81993 -1.00626 +H 1.91130 0.48170 -1.02348 +H 0.77019 0.76403 1.68369 +H 0.00295 2.16515 -0.81254 + +16 +-1592.66 +C 0.94132 0.02916 0.20867 +C 2.41862 -0.04926 -0.11404 +N 3.22843 0.95912 0.60835 +C 4.17254 -0.03650 1.16363 +C 5.53636 0.02900 0.50657 +C 3.22597 -1.12039 0.62992 +O 3.15511 -2.32583 0.74142 +H 0.41115 -0.82393 -0.22653 +H 0.50058 0.94051 -0.20896 +H 0.75340 0.02356 1.28807 +H 2.61288 -0.05969 -1.19340 +H 2.71226 1.46585 1.32995 +H 4.22912 -0.02196 2.25720 +H 5.46959 0.01375 -0.58732 +H 6.14995 -0.82449 0.81396 +H 6.06648 0.94161 0.80011 + +16 +-1610.06 +C 1.02248 0.00887 0.09458 +C 2.53513 0.02871 -0.01787 +N 3.13340 1.12013 0.78624 +C 4.46315 0.61458 1.16232 +C 4.29212 -0.86037 1.49410 +C 3.17503 -1.22265 0.56314 +O 2.82175 -2.37171 0.33649 +H 0.60269 -0.80385 -0.50873 +H 0.58901 0.95043 -0.25932 +H 0.69496 -0.15330 1.12814 +H 2.85301 0.12824 -1.06135 +H 2.57959 1.24815 1.63545 +H 5.14944 0.74215 0.31586 +H 4.87561 1.17436 2.00767 +H 5.19325 -1.43615 1.27508 +H 3.96178 -1.00908 2.52529 + +13 +-1327.02 +C 0.97158 0.02665 -0.04871 +C 2.45217 0.04458 -0.03074 +N 3.22488 1.11132 0.06531 +C 4.51395 0.63353 0.04032 +C 4.52805 -0.73942 -0.04984 +N 3.21689 -1.08913 -0.10503 +O 2.75767 -2.39005 -0.24470 +H 0.57351 1.04628 -0.05518 +H 0.58497 -0.48221 0.83967 +H 0.59961 -0.49106 -0.93779 +H 5.36131 1.30659 0.08861 +H 5.32542 -1.46297 -0.09394 +H 2.09034 -2.41093 0.46012 + +15 +-1447.74 +C 1.10312 0.10962 0.06070 +C 2.59623 0.04196 -0.07751 +N 3.22387 -1.10084 0.01022 +C 4.66174 -0.73560 -0.08974 +C 4.74573 0.77723 -0.31454 +N 3.34823 1.17909 -0.29979 +O 3.08131 2.18410 0.63739 +H 0.66792 -0.88931 -0.02730 +H 0.69054 0.75067 -0.72317 +H 0.84614 0.52661 1.03817 +H 5.16987 -1.01643 0.83951 +H 5.12934 -1.28422 -0.91223 +H 5.19214 1.00490 -1.28920 +H 5.33938 1.26564 0.46431 +H 3.03662 2.98985 0.08863 + +13 +-1359.9 +C 1.05401 -0.04833 -0.00464 +C 2.52220 0.09725 -0.00649 +N 3.24605 1.19914 -0.00891 +C 4.53747 0.73142 -0.00967 +C 4.54018 -0.64304 -0.00773 +N 5.48547 -1.58442 -0.00703 +O 3.24717 -1.06398 -0.00595 +H 0.56871 0.93215 0.00782 +H 0.72512 -0.60461 0.87805 +H 0.72130 -0.58417 -0.89848 +H 5.38460 1.40103 -0.01143 +H 6.47601 -1.37317 -0.01380 +H 5.23411 -2.56645 -0.01016 + +18 +-1733.79 +C 0.96561 -0.01235 -0.01050 +C 2.48945 0.01797 -0.01896 +N 2.94205 0.13515 -1.41580 +C 3.07068 1.13206 0.83815 +C 4.46283 0.62642 1.16124 +O 4.41125 -0.80648 1.13559 +C 3.11264 -1.20927 0.65848 +H 0.57625 -0.10465 1.00953 +H 0.58201 -0.86217 -0.58631 +H 0.54674 0.90501 -0.43961 +H 3.95594 0.02401 -1.46040 +H 2.73189 1.06390 -1.77765 +H 2.49880 1.23169 1.76988 +H 3.08279 2.11683 0.35947 +H 5.19119 0.94939 0.41029 +H 4.80879 0.96272 2.14271 +H 3.22442 -2.06842 -0.01116 +H 2.53034 -1.53190 1.52953 + +18 +-1719.54 +C 0.89484 -0.02282 0.14103 +C 2.39829 0.01844 -0.00644 +N 2.82640 0.05569 -1.41313 +C 3.18757 1.08727 0.77997 +C 4.19620 0.00134 1.21666 +O 5.48919 0.03821 0.57784 +C 3.20857 -1.07781 0.72020 +H 0.60197 -0.06180 1.19636 +H 0.47004 -0.90503 -0.35097 +H 0.42708 0.86687 -0.29569 +H 3.76982 0.41013 -1.57134 +H 2.23054 0.64169 -2.00161 +H 2.63726 1.51557 1.62686 +H 3.60667 1.91908 0.20388 +H 4.33930 -0.02025 2.30297 +H 5.36993 -0.42111 -0.27092 +H 3.63805 -1.86957 0.09665 +H 2.66979 -1.56294 1.54376 + +15 +-1444.9 +C 1.05442 -0.06929 0.14070 +C 2.56097 0.00800 0.02925 +N 3.07871 1.19303 0.05607 +C 4.54235 1.24240 -0.10187 +C 5.21137 -0.09711 0.17313 +O 4.53635 -1.09658 -0.59776 +N 3.24159 -1.19282 -0.07016 +H 0.71169 -1.10701 0.16543 +H 0.60421 0.43487 -0.71941 +H 0.73165 0.43398 1.05677 +H 4.75384 1.55856 -1.12995 +H 4.95118 2.00409 0.56996 +H 6.25984 -0.07173 -0.13943 +H 5.18238 -0.36149 1.23756 +H 2.72077 -1.98625 -0.43415 + +13 +-1374.71 +C 1.09236 0.04841 0.06118 +C 2.57922 -0.03641 -0.01900 +N 3.24220 -1.14696 0.05368 +C 4.66994 -0.73439 -0.06325 +C 4.60684 0.76752 -0.19186 +O 5.53637 1.54648 -0.30485 +N 3.29177 1.08809 -0.15641 +H 0.64739 -0.94158 -0.06870 +H 0.71406 0.71955 -0.71464 +H 0.80727 0.44461 1.03976 +H 5.21832 -1.01650 0.83887 +H 5.11726 -1.17417 -0.95822 +H 2.95088 2.03309 -0.21985 + +13 +-1366.5 +C 0.99986 0.00715 -0.00408 +C 2.48030 0.04533 -0.00602 +N 3.24574 1.11822 -0.00924 +C 4.53630 0.65054 -0.01037 +C 4.55647 -0.72404 -0.00784 +O 5.51830 -1.63500 -0.00772 +N 3.24225 -1.09602 -0.00503 +H 0.58838 1.02105 0.00806 +H 0.62895 -0.52182 0.87912 +H 0.62675 -0.50153 -0.89835 +H 5.37502 1.33397 -0.01300 +H 6.36758 -1.15701 -0.01015 +H 2.90362 -2.04640 -0.00274 + +16 +-1534.8 +C -1.72108 0.93494 0.38305 +C -1.33408 -0.37992 -0.20599 +N -0.30784 -1.28590 0.28348 +C 0.76962 -0.59597 -0.43267 +C 2.02023 -0.09932 0.11584 +C 0.89429 0.90494 -0.02351 +C -0.56179 0.88593 -0.59353 +H -2.64613 1.38546 0.04137 +H -1.52070 1.10282 1.43354 +H -2.00646 -0.80133 -0.94937 +H -0.19405 -1.19080 1.29239 +H 0.85398 -0.88315 -1.48644 +H 2.30701 -0.42555 1.10932 +H 2.86530 0.01279 -0.55465 +H 0.84367 1.36443 0.96697 +H -0.72443 1.29694 -1.58581 + +12 +-1288.47 +C 1.04554 -0.02667 -0.00477 +C 2.51640 0.09279 -0.00657 +N 3.26131 1.18185 -0.00796 +C 4.54480 0.69343 -0.00955 +C 4.51818 -0.67796 -0.00910 +O 5.40571 -1.65603 -0.00997 +O 3.22013 -1.08113 -0.00728 +H 0.57778 0.96223 0.00722 +H 0.70718 -0.57669 0.87812 +H 0.70373 -0.55697 -0.89833 +H 5.40021 1.35184 -0.01085 +H 6.28197 -1.23821 -0.01119 + +11 +-1231.3 +C 1.07241 -0.00379 -0.10450 +C 2.38754 -0.05214 0.10237 +N 3.13383 -1.19260 0.29897 +C 4.33729 -0.74776 0.45096 +N 4.49156 0.58975 0.37781 +C 3.27314 1.14594 0.15276 +O 2.98540 2.31780 0.02683 +H 0.56313 0.94248 -0.25149 +H 0.48640 -0.91501 -0.12982 +H 5.23265 -1.35810 0.63213 +H 5.34019 1.12209 0.46963 + +11 +-1212.42 +C 1.00803 0.03015 -0.00579 +C 2.48487 0.06426 -0.00166 +N 3.28035 1.08700 0.00048 +C 4.54918 0.52475 0.00202 +N 4.63253 -0.77185 0.00080 +C 3.32382 -1.17850 -0.00187 +O 2.86216 -2.30160 -0.00423 +H 0.60898 1.04757 0.00560 +H 0.65141 -0.50495 0.87805 +H 0.65654 -0.48301 -0.90457 +H 5.43986 1.17352 0.00417 + +17 +-1586.98 +C 0.97541 0.05881 -0.16639 +C 2.46976 -0.04547 0.00661 +N 2.92793 -0.01850 1.42567 +C 3.31251 -0.83001 -0.99238 +N 2.70037 -1.59829 -2.08061 +C 3.33228 0.67638 -1.01522 +O 4.50388 1.31239 -0.46443 +H 0.68053 0.19543 -1.21148 +H 0.58625 0.91509 0.39647 +H 0.48691 -0.84716 0.20866 +H 3.85620 -0.44080 1.50003 +H 2.32537 -0.61602 1.99423 +H 4.22057 -1.29855 -0.61675 +H 1.97115 -1.07318 -2.56080 +H 2.26269 -2.44567 -1.72238 +H 2.84637 1.17744 -1.84449 +H 4.32455 1.53243 0.47011 + +15 +-1480.64 +C 0.90809 -0.04497 0.14102 +C 2.40455 0.01286 -0.06107 +N 2.77773 0.10460 -1.49322 +C 3.20579 1.07144 0.75669 +N 4.12972 -0.00942 1.13729 +C 3.26441 -1.00170 0.76926 +O 3.25546 -2.16606 1.08467 +H 0.65013 -0.08913 1.20476 +H 0.47892 -0.93135 -0.33906 +H 0.41658 0.83884 -0.28039 +H 3.78403 0.02213 -1.64692 +H 2.48886 0.96928 -1.94580 +H 2.69341 1.49298 1.62808 +H 3.69645 1.87141 0.19506 +H 4.63556 -0.14011 2.00294 + +13 +-1369.93 +C 1.04725 -0.01322 -0.11390 +C 2.54864 -0.00726 0.08739 +N 3.14213 -1.25492 -0.48243 +C 3.99242 -0.83653 -1.35695 +N 4.10437 0.48736 -1.52026 +C 3.22273 1.10195 -0.69601 +O 3.02047 2.30214 -0.62503 +H 0.59693 0.89909 0.29077 +H 0.59154 -0.87428 0.38576 +H 0.78604 -0.06791 -1.17683 +H 2.81940 0.07417 1.14496 +H 4.62746 -1.48135 -1.97993 +H 4.69181 0.98019 -2.17254 + +13 +-1360.48 +C 1.03783 -0.01171 0.00118 +C 2.50757 0.11022 -0.00188 +N 3.24880 1.20182 -0.02007 +C 4.51570 0.71612 -0.02985 +N 5.55935 1.54272 -0.06052 +C 4.51752 -0.65288 -0.00696 +O 3.21651 -1.06275 0.01117 +H 0.56767 0.97613 0.00977 +H 0.69960 -0.56051 0.88506 +H 0.69719 -0.54490 -0.89169 +H 6.51197 1.24059 0.09858 +H 5.39519 2.53771 0.05566 +H 5.26951 -1.42586 -0.00592 + +13 +-1346.82 +C 1.15376 -0.03187 0.28444 +C 2.41674 0.04659 -0.13300 +N 3.13692 1.15669 -0.40452 +C 4.37339 0.84141 -0.83572 +N 5.30013 1.65369 -1.20492 +C 4.47111 -0.67065 -0.81153 +O 3.16206 -1.11163 -0.35086 +H 0.69300 -0.99779 0.46063 +H 0.55619 0.85489 0.45677 +H 2.77986 2.09499 -0.33961 +H 6.13842 1.13560 -1.48852 +H 4.65775 -1.06658 -1.81284 +H 5.23641 -1.00092 -0.10454 + +14 +-1485.68 +C 0.93511 -0.17708 -0.00557 +C 2.39094 0.04125 -0.00333 +C 3.21445 1.14840 -0.00718 +C 2.85665 2.58146 -0.01549 +N 4.52976 0.74185 -0.00256 +C 4.45000 -0.56978 0.00381 +O 3.18522 -1.07165 0.00371 +H 0.39242 0.77296 0.00376 +H 0.63223 -0.74986 0.87622 +H 0.63275 -0.73242 -0.89861 +H 3.75246 3.21013 -0.00400 +H 2.25451 2.83199 0.86348 +H 2.28008 2.82760 -0.91265 +H 5.25631 -1.28841 0.00899 + +16 +-1613.99 +C 0.91377 0.03483 0.15911 +C 2.41837 -0.06323 0.03821 +N 3.09634 0.90508 0.91655 +C 4.00207 -0.00966 1.36576 +O 5.07988 0.15062 1.88062 +C 3.12977 -1.17694 0.85962 +C 3.84247 -2.24948 0.06492 +H 0.43444 -0.78988 -0.37816 +H 0.54981 0.97118 -0.27690 +H 0.58116 -0.00542 1.20183 +H 2.76489 0.03660 -0.99851 +H 3.44159 1.82839 0.69043 +H 2.52088 -1.60609 1.66672 +H 4.48080 -1.82187 -0.71495 +H 3.11833 -2.91478 -0.41597 +H 4.47262 -2.85864 0.72102 + +15 +-1509.43 +C 0.71991 -0.06669 0.04202 +C 2.13455 0.42360 -0.04571 +C 0.99263 1.38885 -0.23912 +C 0.71797 2.42583 0.79019 +C 0.26966 3.51689 -0.11952 +N 0.24988 3.22131 -1.37947 +N 0.74747 1.95859 -1.57284 +H 0.34248 -0.34534 1.01908 +H 0.35451 -0.69363 -0.76315 +H 2.71890 0.14648 -0.91618 +H 2.71184 0.48047 0.86917 +H 1.60158 2.74783 1.34641 +H -0.09334 2.16364 1.47408 +H -0.04633 4.48987 0.28075 +H 0.11339 1.40702 -2.15423 + +13 +-1357.97 +C 0.92232 -0.14435 0.00044 +C 2.39076 0.00312 0.00486 +C 3.16596 1.14294 0.05531 +N 2.91936 2.45704 0.10704 +O 4.47312 0.76586 0.04203 +C 4.41830 -0.59213 -0.01360 +N 3.20952 -1.10595 -0.04270 +H 0.41908 0.82700 0.01087 +H 0.59500 -0.70669 0.88044 +H 0.59779 -0.68536 -0.89390 +H 3.68719 3.09631 -0.07055 +H 2.00549 2.82125 -0.13630 +H 5.36514 -1.11307 -0.02983 + +15 +-1477.16 +C 0.93154 0.00998 0.15253 +C 2.43777 -0.09398 0.05343 +N 3.10845 0.90234 0.91448 +C 4.03441 0.00658 1.36775 +O 5.13444 0.20583 1.82426 +C 3.13498 -1.19194 0.91752 +N 3.77074 -2.18546 0.03330 +H 0.45757 -0.81178 -0.39450 +H 0.57766 0.94868 -0.28715 +H 0.58361 -0.03137 1.19025 +H 2.79250 -0.00386 -0.98235 +H 3.45175 1.81802 0.65581 +H 2.54084 -1.62179 1.72997 +H 4.45884 -1.79801 -0.61138 +H 3.11938 -2.74233 -0.51521 + +12 +-1285.28 +C 0.92189 -0.09724 -0.00560 +C 2.39044 0.03677 -0.00298 +C 3.16799 1.17024 -0.00385 +O 2.95549 2.47031 -0.00691 +O 4.47671 0.80824 -0.00073 +C 4.42332 -0.55422 0.00185 +N 3.21348 -1.06975 0.00063 +H 0.43020 0.88047 0.00419 +H 0.58950 -0.65437 0.87557 +H 0.59123 -0.63598 -0.89883 +H 3.85115 2.85036 -0.00603 +H 5.37017 -1.07554 0.00461 + +16 +-1517.83 +C 0.92811 0.09562 -0.05234 +C 2.42835 -0.02636 0.05817 +N 2.95740 -0.00025 1.45210 +C 3.18263 -0.82853 -0.98854 +O 2.40056 -1.42967 -2.03589 +C 3.26111 0.67253 -1.00306 +O 4.49011 1.24949 -0.52169 +H 0.59205 0.20003 -1.09052 +H 0.57548 0.97572 0.49766 +H 0.44459 -0.79176 0.37089 +H 3.83628 -0.51729 1.49996 +H 2.32275 -0.51572 2.06457 +H 4.07499 -1.36322 -0.68053 +H 2.84495 -1.32553 -2.89479 +H 2.74351 1.19867 -1.79791 +H 4.37430 1.46845 0.42387 + +14 +-1410.06 +C 0.86911 -0.04895 0.08888 +C 2.37511 0.01551 -0.03003 +N 2.82553 0.12170 -1.43822 +C 3.12655 1.03618 0.84296 +O 3.80400 -0.03138 1.55988 +C 3.17383 -1.01026 0.84905 +O 3.30492 -2.20703 0.95796 +H 0.55381 -0.10392 1.13663 +H 0.46973 -0.93174 -0.42212 +H 0.39854 0.83792 -0.34958 +H 3.83306 0.02108 -1.57015 +H 2.54985 0.97977 -1.91272 +H 2.50520 1.63070 1.52068 +H 3.84444 1.69479 0.34305 + +14 +-1412.54 +C 0.89231 0.03053 0.19232 +C 2.39075 -0.00663 0.00192 +N 3.08222 0.90306 0.93777 +C 4.03894 -0.01519 1.24716 +O 5.15701 0.12913 1.67988 +C 3.17369 -1.17568 0.66933 +O 3.85568 -2.08284 -0.22573 +H 0.41461 -0.76912 -0.38616 +H 0.48110 0.98416 -0.16248 +H 0.60408 -0.09455 1.23996 +H 2.68662 0.18745 -1.03520 +H 3.39156 1.85233 0.76512 +H 2.63203 -1.72529 1.45071 +H 4.80604 -1.90872 -0.07753 + +12 +-1357.2 +C 1.06771 -0.04755 -0.15512 +C 2.37700 0.01960 0.06259 +N 3.19978 -1.04708 0.23218 +C 4.50134 -0.64846 0.43878 +O 5.48044 -1.34321 0.62359 +C 4.48182 0.82916 0.39178 +C 3.20785 1.18329 0.16754 +H 0.55055 -0.99883 -0.21371 +H 0.47172 0.85002 -0.28164 +H 2.92707 -2.01752 0.21515 +H 5.35219 1.44489 0.51960 +H 2.84963 2.19733 0.07745 + +12 +-1338.75 +C 1.04821 0.01439 0.00459 +C 2.54013 -0.02290 0.00254 +N 3.23620 -1.11532 0.00362 +C 4.54873 -0.71791 0.00184 +O 5.54460 -1.41899 0.00148 +C 4.58614 0.75398 0.00031 +C 3.33099 1.20138 0.00073 +H 0.64393 -1.00134 -0.00879 +H 0.69320 0.55116 -0.87926 +H 0.69571 0.52682 0.90375 +H 5.50401 1.31299 -0.00078 +H 2.96226 2.21005 0.00012 + +16 +-1594.7 +C 0.96629 -0.00172 -0.04374 +C 2.49626 0.01374 -0.03960 +N 2.98441 0.17027 -1.40781 +C 3.07874 -1.23636 0.66595 +O 3.55416 -0.84157 1.97698 +C 3.56836 0.53389 1.92023 +C 3.02060 1.08695 0.84364 +H 0.56238 -0.11717 0.96951 +H 0.58131 -0.83283 -0.64677 +H 0.55517 0.92869 -0.45439 +H 4.00184 0.24132 -1.39727 +H 2.63665 1.04406 -1.79819 +H 3.94096 -1.65004 0.12587 +H 2.34443 -2.04166 0.78236 +H 3.99684 1.01854 2.78116 +H 2.92535 2.14848 0.67255 + +14 +-1492.93 +C 0.97169 0.02706 -0.14521 +C 2.47449 -0.01830 0.07429 +N 2.87252 -1.17592 0.81736 +C 3.53396 -0.86654 1.97803 +O 4.01392 -1.64329 2.77848 +C 3.57029 0.59727 2.07604 +C 2.96593 1.06629 0.97736 +H 0.64401 -0.83182 -0.74114 +H 0.68139 0.94032 -0.67537 +H 0.42140 -0.00441 0.80227 +H 3.01221 -0.01204 -0.87943 +H 2.78377 -2.13497 0.51167 +H 4.02191 1.13226 2.89105 +H 2.84842 2.11743 0.75521 + +15 +-1526.96 +C 0.73836 -0.10464 0.02911 +C 2.13291 0.44204 -0.04257 +C 0.95443 1.35785 -0.25193 +C 0.62450 2.41026 0.79063 +N 0.19594 3.59721 -0.01567 +C 0.26188 3.20315 -1.25089 +N 0.71444 1.95506 -1.55362 +H 0.36354 -0.39533 1.00559 +H 0.40687 -0.74602 -0.77705 +H 2.73811 0.19114 -0.90594 +H 2.69827 0.53207 0.87868 +H 1.49178 2.67638 1.40063 +H -0.20433 2.09807 1.43185 +H -0.03858 3.82531 -2.11000 +H 0.22036 1.46178 -2.28624 + +11 +-1212.37 +C 1.06312 0.01965 0.00517 +C 2.55300 -0.04550 0.00308 +N 3.22999 -1.15626 -0.00064 +C 4.52794 -0.72294 -0.00053 +O 5.56104 -1.36147 -0.00335 +C 4.50191 0.76898 0.00396 +N 3.27102 1.14394 0.00613 +H 0.63693 -0.98678 -0.00434 +H 0.72208 0.56476 -0.87903 +H 0.72409 0.54707 0.90081 +H 5.43443 1.34551 0.00493 + +13 +-1367. +C 0.99223 -0.01169 -0.00575 +C 2.47054 0.07249 -0.00029 +N 3.19992 1.16895 0.00501 +C 4.49318 0.74597 0.00840 +O 5.55668 1.55771 0.01414 +C 4.57434 -0.62282 0.00519 +N 3.27155 -1.04300 -0.00042 +H 0.54893 0.98890 0.00228 +H 0.63370 -0.55034 0.87680 +H 0.63959 -0.53357 -0.90065 +H 6.36967 1.03239 0.01559 +H 5.40136 -1.31650 0.00628 +H 2.94778 -2.00066 -0.00402 + +12 +-1287.54 +C 1.02799 -0.03047 -0.00632 +C 2.49538 0.12376 -0.00064 +N 3.21169 1.22930 0.00643 +C 4.49700 0.77651 0.00883 +O 5.57978 1.56582 0.01578 +C 4.52199 -0.59643 0.00309 +O 3.23084 -1.03284 -0.00311 +H 0.53687 0.94701 0.00155 +H 0.69803 -0.58693 0.87560 +H 0.70331 -0.57005 -0.90061 +H 6.38886 1.03207 0.01622 +H 5.28612 -1.35679 0.00244 + +12 +-1291.06 +C 1.14695 -0.01329 0.18802 +C 2.43450 0.00823 -0.14454 +N 3.16499 1.12871 -0.31181 +C 4.45438 0.82645 -0.65132 +O 5.35686 1.61408 -0.86953 +C 4.50973 -0.68034 -0.69509 +O 3.17782 -1.13377 -0.35890 +H 0.62887 -0.95975 0.30373 +H 0.57973 0.89520 0.35223 +H 2.83180 2.07450 -0.20725 +H 4.76092 -1.02622 -1.70033 +H 5.21404 -1.06043 0.04838 + +11 +-1231.02 +C 1.06200 -0.03536 -0.15306 +C 2.37176 -0.00990 0.06514 +N 3.20642 -1.06081 0.22527 +C 4.49068 -0.60438 0.43071 +O 5.45494 -1.33085 0.60608 +N 4.49692 0.78382 0.40431 +C 3.26742 1.14588 0.19186 +H 0.51877 -0.97154 -0.22527 +H 0.49287 0.88173 -0.26623 +H 2.97841 -2.04096 0.20658 +H 2.89095 2.17439 0.10867 + +11 +-1213.03 +C 1.04185 0.02223 0.00554 +C 2.51743 -0.07473 0.00171 +N 3.25226 -1.13382 0.00171 +C 4.54561 -0.62571 -0.00144 +O 5.53810 -1.33705 -0.00269 +N 4.61086 0.76263 -0.00297 +C 3.38304 1.12868 -0.00102 +H 0.59885 -0.97697 -0.00165 +H 0.70893 0.56900 -0.88045 +H 0.71295 0.55443 0.90184 +H 2.94444 2.13458 -0.00119 + +15 +-1446.43 +C 0.97173 0.00329 0.00282 +C 2.49418 -0.03318 -0.05910 +N 2.96526 0.17652 -1.43365 +C 3.09096 -1.25879 0.62023 +O 3.34673 -0.85745 1.97512 +N 3.53152 0.54759 1.98459 +C 3.06007 0.99104 0.86897 +H 0.60863 -0.10882 1.03148 +H 0.53160 -0.80157 -0.59653 +H 0.58062 0.95753 -0.37016 +H 3.98544 0.20867 -1.45539 +H 2.63388 1.07086 -1.79327 +H 4.05035 -1.55880 0.18239 +H 2.42299 -2.12567 0.61283 +H 3.03300 2.06084 0.61659 + +14 +-1485.27 +C 0.93372 -0.03563 -0.00216 +C 2.41258 0.06504 -0.00301 +C 3.25256 1.15027 -0.00142 +O 2.81429 2.41609 0.00170 +C 4.58673 0.70129 -0.00365 +C 4.53472 -0.67564 -0.00669 +N 3.21504 -1.05307 -0.00630 +H 0.46676 0.95415 0.01094 +H 0.58662 -0.58410 0.87941 +H 0.58454 -0.56176 -0.89644 +H 3.57174 3.02407 0.00222 +H 5.48783 1.29741 -0.00315 +H 5.32053 -1.41995 -0.00917 +H 2.88128 -2.00822 -0.00819 + +13 +-1370.42 +C 0.91977 -0.05622 -0.00558 +C 2.39183 0.05613 -0.00282 +C 3.24660 1.12899 -0.00356 +O 2.84755 2.40028 -0.00718 +N 4.55212 0.75185 -0.00026 +C 4.51610 -0.56145 0.00246 +N 3.23073 -1.03066 0.00098 +H 0.44542 0.93006 0.00431 +H 0.57376 -0.60559 0.87584 +H 0.57608 -0.58700 -0.89919 +H 3.66506 2.92624 -0.00680 +H 5.37366 -1.22083 0.00548 +H 2.95485 -2.00284 0.00245 + +13 +-1352.75 +C 0.92489 -0.03814 -0.00261 +C 2.39670 0.08641 -0.00320 +C 3.23910 1.16672 -0.00122 +O 2.82345 2.44076 0.00211 +C 4.54193 0.64621 -0.00343 +N 4.53854 -0.69007 -0.00670 +N 3.22761 -1.00347 -0.00654 +H 0.44263 0.94446 0.01014 +H 0.58530 -0.59145 0.87884 +H 0.58310 -0.56975 -0.89650 +H 3.58790 3.04167 0.00302 +H 5.48898 1.16811 -0.00287 +H 2.96969 -1.98475 -0.00879 + +18 +-1760.27 +C 0.75314 1.06848 -0.44300 +C -0.49648 0.33098 -0.04562 +C 0.82361 -0.38635 -0.06735 +C 1.56708 -0.88845 1.14895 +C 1.38844 -0.25788 2.55021 +N 1.54809 -1.60825 3.14040 +C 1.09455 -2.18255 1.85171 +H 0.87890 1.32900 -1.48740 +H 1.14752 1.80421 0.24794 +H -1.21456 0.09475 -0.82315 +H -0.95141 0.57910 0.90572 +H 0.98188 -1.09553 -0.87461 +H 2.63593 -0.95115 0.88415 +H 0.40610 0.18257 2.75236 +H 2.15766 0.46249 2.84341 +H 2.51897 -1.83485 3.35717 +H 1.61130 -3.09876 1.55148 +H 0.01330 -2.36011 1.81096 + +15 +-1463.68 +C 1.05743 -0.02119 0.05687 +C 2.54880 0.00872 0.02609 +N 3.28006 -1.06222 -0.03634 +N 4.56570 -0.64414 0.03998 +C 4.71029 0.78156 -0.23306 +C 3.30981 1.31336 0.06536 +O 2.86437 2.24524 -0.90062 +H 0.69641 -1.05258 0.03967 +H 0.66336 0.51036 -0.81283 +H 0.70481 0.46879 0.96805 +H 5.21127 -1.23317 -0.48764 +H 4.99271 0.95022 -1.27818 +H 5.46697 1.23957 0.41027 +H 3.23006 1.74389 1.06847 +H 2.96701 1.83359 -1.77717 + +13 +-1320.55 +C 0.98083 0.07103 0.01031 +C 2.46717 0.02496 -0.00696 +N 3.23564 1.07201 -0.02706 +N 4.59526 0.62792 -0.01244 +C 4.59862 -0.66613 0.01366 +C 3.22929 -1.26700 -0.02300 +O 3.01521 -2.03286 -1.18181 +H 0.63240 1.10671 0.04621 +H 0.61210 -0.46394 0.88889 +H 0.59149 -0.40824 -0.89153 +H 5.50044 -1.29019 0.05105 +H 3.03977 -1.85848 0.87451 +H 3.19946 -1.45697 -1.94794 + +11 +-1186.31 +C 0.97107 0.03658 -0.00665 +C 2.44912 0.04240 -0.00049 +N 3.25197 1.06492 0.00447 +N 4.63087 0.58592 0.00829 +C 4.63724 -0.70639 0.00519 +C 3.24510 -1.21401 -0.00092 +O 2.86638 -2.35434 -0.00510 +H 0.59104 1.06131 0.00252 +H 0.60327 -0.49031 0.87755 +H 0.61096 -0.47155 -0.90488 +H 5.48301 -1.40352 0.00653 + +15 +-1461.29 +C 1.05887 -0.07013 -0.01076 +C 2.58104 0.03514 0.00796 +N 3.19099 -1.05773 -0.76526 +N 3.42022 -0.70432 -2.05738 +C 3.37566 0.58879 -2.08637 +C 3.09662 1.25103 -0.76734 +O 4.32356 1.73782 -0.24157 +H 0.61351 0.77367 0.52588 +H 0.72778 -0.99224 0.47799 +H 0.65841 -0.06641 -1.03004 +H 2.94746 0.01832 1.04019 +H 2.68388 -1.94169 -0.69019 +H 3.55579 1.18908 -2.98893 +H 2.37853 2.06743 -0.87268 +H 4.90151 0.95477 -0.14829 + +13 +-1353.03 +C 1.17970 0.03298 0.00636 +C 2.65186 0.04462 -0.00048 +N 3.48060 1.06628 0.00113 +N 4.75317 0.53385 -0.00748 +C 4.60764 -0.77349 -0.01360 +C 5.63302 -1.82959 -0.02408 +O 3.29544 -1.16407 -0.00979 +H 0.78734 -0.98827 -0.00252 +H 0.79285 0.55542 -0.87338 +H 0.80131 0.53683 0.90051 +H 5.18166 -2.82628 -0.01005 +H 6.28211 -1.73626 0.85162 +H 6.25227 -1.74740 -0.92221 + +15 +-1464.47 +C 1.08456 -0.00132 0.12280 +C 2.56627 0.03493 -0.07699 +N 3.18662 1.14951 -0.33264 +N 4.53326 1.09084 -0.48545 +C 5.24667 0.02430 0.20524 +C 4.54503 -1.26960 -0.16870 +O 3.13410 -1.19088 0.09405 +H 0.71292 -1.02940 0.09495 +H 0.59424 0.56807 -0.67158 +H 0.84049 0.44240 1.09150 +H 4.95564 2.00224 -0.30022 +H 6.29729 -0.00105 -0.09802 +H 5.19761 0.19175 1.28702 +H 4.94670 -2.09850 0.42277 +H 4.68077 -1.51709 -1.22802 + +13 +-1320.98 +C 1.02938 0.01019 0.00096 +C 2.52523 0.04723 -0.00639 +N 3.16204 1.17336 -0.03749 +N 4.55748 1.20600 -0.04540 +C 5.17570 0.07403 -0.01159 +C 4.47723 -1.24757 0.03653 +O 3.06637 -1.19140 0.02754 +H 0.66239 -1.01992 -0.01558 +H 0.64867 0.53345 -0.88010 +H 0.65981 0.50251 0.90491 +H 6.27629 0.06291 -0.01578 +H 4.80978 -1.83927 -0.82215 +H 4.80153 -1.77134 0.94107 + +13 +-1320.28 +C 0.99597 0.05948 0.00669 +C 2.49879 0.05581 -0.00174 +N 3.12597 1.18669 0.02368 +N 4.52051 1.15568 0.01358 +C 5.15285 0.03229 -0.00980 +O 4.62368 -1.20734 -0.03281 +C 3.21152 -1.26770 -0.04689 +H 0.60767 -0.96239 0.00810 +H 0.62957 0.57987 -0.88267 +H 0.63864 0.57856 0.90052 +H 6.25142 -0.01552 -0.01292 +H 2.88787 -1.86330 0.81307 +H 2.90169 -1.79565 -0.95481 + +13 +-1358.28 +C 1.05075 -0.01527 0.09026 +C 2.53525 -0.00452 -0.02067 +N 3.26615 -1.07459 -0.11055 +N 4.55982 -0.63497 -0.19097 +C 4.71070 0.74181 -0.15520 +O 5.74547 1.37973 -0.21074 +C 3.31717 1.27681 -0.03252 +H 0.67290 -1.04023 0.05404 +H 0.62140 0.55673 -0.73617 +H 0.75545 0.44485 1.03662 +H 5.32983 -1.28859 -0.27064 +H 3.04992 1.88160 -0.90068 +H 3.18428 1.81633 0.90654 + +13 +-1327.39 +C 1.13619 0.08289 0.00565 +C 2.60274 0.18090 0.00032 +C 3.51321 1.20478 -0.00013 +C 3.31670 2.66433 0.00503 +N 4.76756 0.65942 -0.00619 +N 4.66630 -0.66589 -0.00959 +O 3.30749 -0.98256 -0.00548 +H 0.80423 -0.95988 -0.00360 +H 0.71620 0.57951 -0.87443 +H 0.72400 0.56147 0.89929 +H 2.25440 2.92684 -0.00191 +H 3.78349 3.11433 -0.87652 +H 3.77009 3.10604 0.89768 + +18 +-1764.72 +C 1.09999 0.07192 0.08872 +C 0.62198 0.60015 1.41102 +C -0.32339 -0.21451 2.25689 +C 1.09613 -0.00735 2.70601 +C 2.53489 0.43335 -0.16944 +C 3.60997 -0.62351 -0.11400 +N 3.17752 -0.06062 -1.38926 +H 0.96009 -1.01458 0.03366 +H 0.47561 0.50858 -0.69985 +H 0.47290 1.67458 1.38627 +H -0.60647 -1.20584 1.92084 +H -1.10798 0.31071 2.79004 +H 1.27122 0.65945 3.54296 +H 1.76990 -0.85656 2.66805 +H 2.77757 1.45102 0.10907 +H 3.32826 -1.65278 0.06392 +H 4.59693 -0.34341 0.23215 +H 3.85579 0.61694 -1.73852 + +21 +-2045.72 +C 1.87465 -0.56310 -1.34908 +C 2.37168 -0.04360 -0.00799 +C 3.20665 1.23753 -0.14684 +C 4.51533 1.01684 -0.91027 +C 2.40737 2.50277 -0.58566 +C 3.14503 3.29727 0.50788 +C 3.42266 1.96050 1.22020 +H 1.22513 -1.43099 -1.19789 +H 2.70343 -0.87759 -1.98951 +H 1.30266 0.19989 -1.88518 +H 2.96198 -0.82409 0.48793 +H 1.49922 0.14139 0.63185 +H 5.14714 1.91195 -0.90661 +H 4.32616 0.76320 -1.95812 +H 5.09611 0.20353 -0.46126 +H 1.32591 2.43960 -0.41298 +H 2.57454 2.84975 -1.60938 +H 4.04774 3.80678 0.15275 +H 2.53463 4.01218 1.06567 +H 4.41592 1.86651 1.66889 +H 2.67558 1.72316 1.98782 + +14 +-1428.31 +C 1.09050 -0.05011 -0.08429 +C 2.55948 0.16691 -0.10703 +N 3.13673 1.25854 -0.50156 +O 4.55666 1.12052 -0.36669 +C 4.80490 -0.14721 0.28755 +C 4.57418 -1.40326 -0.49910 +C 3.48794 -0.85067 0.38507 +H 0.86286 -1.11843 -0.12347 +H 0.62656 0.44969 -0.93897 +H 0.68136 0.36993 0.83880 +H 5.47548 -0.16893 1.13595 +H 5.08594 -2.30175 -0.17622 +H 4.46644 -1.31372 -1.57416 +H 3.25244 -1.35274 1.31324 + +14 +-1440.01 +C 1.05489 0.00042 0.11313 +C 2.53965 0.01465 -0.05804 +N 3.22830 -1.05887 -0.30176 +O 4.59623 -0.67552 -0.39883 +C 4.70870 0.75503 -0.27745 +C 3.34220 1.23593 0.02746 +C 2.92120 2.46843 0.32744 +H 0.67280 -1.01932 0.01117 +H 0.58998 0.62841 -0.65181 +H 0.79118 0.37782 1.10463 +H 5.07667 1.14945 -1.22847 +H 5.41700 0.97966 0.52421 +H 3.61841 3.29858 0.36935 +H 1.88008 2.68450 0.54267 + +13 +-1330.68 +C 0.95491 0.08456 -0.00522 +C 2.43028 -0.01388 -0.00170 +N 3.18300 1.09602 -0.00052 +O 4.49776 0.65678 0.00242 +C 4.52164 -0.69958 0.00291 +C 3.23870 -1.17462 0.00043 +N 2.85991 -2.46414 0.00003 +H 0.61768 1.12692 0.00357 +H 0.53629 -0.41174 0.87654 +H 0.54195 -0.39522 -0.89874 +H 5.50244 -1.14925 0.00502 +H 3.52376 -3.23292 0.00524 +H 1.88669 -2.75350 0.00173 + +15 +-1450.19 +C 1.05381 -0.00585 0.01197 +C 2.54697 0.02688 -0.04029 +N 3.26123 -1.05117 -0.11937 +O 4.61868 -0.65252 -0.06991 +C 4.67197 0.75071 -0.34702 +C 3.32115 1.29944 0.07577 +N 2.78589 2.35755 -0.78503 +H 0.69399 -1.03728 -0.04105 +H 0.63871 0.55584 -0.82838 +H 0.71429 0.44310 0.94956 +H 4.86385 0.87374 -1.41964 +H 5.49575 1.21004 0.20735 +H 3.31735 1.61004 1.12514 +H 2.80878 2.05332 -1.76034 +H 3.39538 3.17419 -0.73688 + +12 +-1258.68 +C 0.95180 0.06255 -0.00534 +C 2.42730 -0.02719 -0.00192 +N 3.18638 1.07852 -0.00150 +O 4.50076 0.63311 0.00175 +C 4.51989 -0.72545 0.00310 +C 3.23241 -1.18246 0.00081 +O 2.84241 -2.46713 0.00112 +H 0.60986 1.10264 0.00425 +H 0.53676 -0.43715 0.87581 +H 0.54225 -0.41927 -0.89893 +H 5.49948 -1.17717 0.00558 +H 3.61338 -3.06071 0.00326 + +14 +-1379.27 +C 1.04945 -0.01351 0.02615 +C 2.53974 0.01170 -0.03030 +N 3.26047 -1.05940 -0.11509 +O 4.61545 -0.64673 -0.08856 +C 4.65568 0.75863 -0.35792 +C 3.30265 1.29481 0.05702 +O 2.83822 2.33166 -0.77863 +H 0.68216 -1.04134 -0.03355 +H 0.64273 0.56102 -0.80989 +H 0.71536 0.43416 0.96566 +H 4.86402 0.90924 -1.42288 +H 5.46641 1.21537 0.21752 +H 3.29817 1.63238 1.09806 +H 2.88888 2.02542 -1.70187 + +16 +-1574.11 +C 1.04927 0.08137 0.11467 +C 2.52943 0.00108 -0.15586 +N 3.15631 1.11234 -0.39978 +O 4.53202 0.98616 -0.67704 +C 5.18785 0.05228 0.17861 +C 4.68552 -1.32002 -0.20176 +C 3.17683 -1.36279 -0.05753 +H 0.59395 -0.91206 0.06838 +H 0.56968 0.72738 -0.62716 +H 0.88982 0.50090 1.11364 +H 6.26534 0.12972 0.00455 +H 4.99298 0.29885 1.22915 +H 5.15778 -2.09976 0.40453 +H 4.94204 -1.51954 -1.24959 +H 2.91738 -1.77233 0.92605 +H 2.73586 -2.02432 -0.81132 + +14 +-1431.8 +C 1.03036 0.01617 -0.14267 +C 2.51275 0.01887 0.13003 +N 3.11195 1.16738 0.22515 +O 4.48391 1.07836 0.57317 +C 5.19994 0.05051 -0.12192 +C 4.50891 -1.26246 0.04904 +C 3.18664 -1.29855 0.24070 +H 0.63898 -1.00105 -0.22716 +H 0.83332 0.54908 -1.07738 +H 0.51343 0.52710 0.67496 +H 6.19820 0.00074 0.32305 +H 5.30589 0.31533 -1.17882 +H 5.09848 -2.17120 0.03051 +H 2.61439 -2.20519 0.37181 + +13 +-1348.41 +C 1.31138 0.13029 0.00515 +C 2.78315 0.06626 -0.00047 +N 3.66213 1.04178 -0.00618 +C 4.84934 0.35509 -0.00895 +C 6.15446 1.04062 -0.01587 +N 4.73191 -0.97890 -0.00529 +O 3.34898 -1.17577 0.00056 +H 0.86594 -0.86910 -0.00430 +H 0.95288 0.67232 -0.87485 +H 0.95893 0.65312 0.89910 +H 6.98500 0.32773 -0.00861 +H 6.25001 1.68306 0.86477 +H 6.24987 1.66512 -0.90933 + +14 +-1376.97 +C 1.10180 0.00148 0.14218 +C 2.57447 0.01746 -0.12138 +N 3.18754 1.11753 -0.43267 +O 4.57751 1.01459 -0.66720 +C 5.19122 0.03815 0.16817 +C 4.54669 -1.28000 -0.17605 +O 3.13482 -1.20665 0.05312 +H 0.71783 -1.02171 0.13919 +H 0.58483 0.56990 -0.63522 +H 0.90555 0.45599 1.11624 +H 6.26372 0.02104 -0.04295 +H 5.04005 0.31485 1.21757 +H 4.95147 -2.08360 0.44626 +H 4.69816 -1.54313 -1.22862 + +18 +-1758.43 +C 0.98168 0.02912 0.06702 +C 0.73722 0.34386 1.51483 +C -0.07061 1.55452 1.91300 +C -0.64155 0.17650 2.10407 +N 2.24496 0.66152 -0.32272 +C 3.34749 -0.28122 -0.50175 +C 2.65021 0.33080 -1.68645 +H 0.97830 -1.06011 -0.06466 +H 0.16946 0.43052 -0.55136 +H 1.57660 0.06370 2.14273 +H -0.48740 2.17739 1.12933 +H 0.24730 2.10445 2.79107 +H -0.71566 -0.20420 3.11657 +H -1.45175 -0.13107 1.45390 +H 3.18441 -1.33054 -0.28845 +H 4.33103 0.09126 -0.24147 +H 3.16158 1.11841 -2.22646 +H 1.99501 -0.29051 -2.28430 + +14 +-1370.72 +C 1.05647 0.02990 0.11700 +C 2.54229 0.04722 -0.12345 +N 3.13867 1.19866 -0.20953 +O 4.52693 1.12433 -0.48393 +C 5.16860 -0.02379 0.07168 +O 4.64284 -1.22402 -0.47734 +C 3.26180 -1.29076 -0.19731 +H 0.68174 -0.99622 0.14395 +H 0.55245 0.57300 -0.68754 +H 0.83798 0.51592 1.07199 +H 6.23017 0.02931 -0.18519 +H 5.08326 -0.02034 1.16538 +H 3.12683 -1.79759 0.76475 +H 2.78376 -1.90558 -0.96637 + +12 +-1270.43 +C 1.04428 0.00007 0.09102 +C 2.52502 0.01109 -0.06891 +N 3.23456 -1.05018 -0.25832 +O 4.59825 -0.63689 -0.36863 +C 4.67745 0.72954 -0.23990 +O 5.70332 1.39051 -0.29152 +C 3.30712 1.26178 -0.02649 +H 0.66248 -1.02341 0.04923 +H 0.58946 0.58690 -0.71133 +H 0.77980 0.44418 1.05412 +H 3.01022 1.92394 -0.84109 +H 3.21651 1.73366 0.95303 + +13 +-1316.19 +C 1.08614 0.16993 0.00399 +C 2.55482 0.01343 0.00030 +N 3.34414 1.09023 -0.00578 +O 4.64081 0.58885 -0.00765 +N 4.64037 -0.80126 -0.00242 +C 3.35094 -1.14851 0.00287 +C 2.96682 -2.57489 0.00935 +H 0.57271 -0.79539 -0.01196 +H 0.75843 0.73660 -0.87385 +H 0.76046 0.70728 0.90079 +H 1.88139 -2.70512 0.03379 +H 3.38350 -3.08047 0.88691 +H 3.34409 -3.07719 -0.88770 + +16 +-1565.31 +C 0.93401 0.08211 -0.15225 +C 2.38447 0.21703 0.14386 +O 3.21571 -0.74927 -0.50553 +C 3.36996 0.62107 -0.92752 +C 4.73544 1.21717 -0.62668 +C 5.87186 1.17163 -1.61900 +N 5.16498 2.41716 -1.35103 +H 0.41567 1.01745 0.07856 +H 0.49647 -0.71081 0.46179 +H 0.74867 -0.15990 -1.20357 +H 2.59203 0.45744 1.17714 +H 2.95486 0.87320 -1.90003 +H 5.02820 1.18616 0.42176 +H 5.69083 0.71419 -2.58306 +H 6.88249 1.08801 -1.24208 +H 5.71547 3.02523 -0.74268 + +18 +-1714.85 +C 0.91736 -0.20882 -0.09177 +C 2.40239 -0.15003 -0.12394 +O 2.98080 -0.33832 -1.42179 +C 3.11438 0.96876 -0.84290 +C 4.51685 1.34869 -0.48633 +C 4.54961 2.19595 0.78811 +N 5.90848 2.61818 1.10706 +H 0.53383 0.43935 0.70206 +H 0.58537 -1.23114 0.11216 +H 0.47207 0.11120 -1.03891 +H 2.87288 -0.62640 0.72393 +H 2.54163 1.77878 -1.27369 +H 4.94952 1.91302 -1.32306 +H 5.13764 0.45297 -0.35294 +H 4.14220 1.62240 1.62805 +H 3.91748 3.08203 0.66521 +H 6.50194 1.80046 1.24208 +H 5.90779 3.11992 1.99432 + +18 +-1718.44 +C 1.17556 -0.14285 -0.17609 +C 2.62153 0.20194 -0.12848 +O 3.37245 -0.21133 -1.27552 +C 3.27686 1.21116 -1.06115 +C 2.47001 1.93689 -2.09543 +C 4.56700 1.85470 -0.62531 +N 5.54625 1.79300 -1.70462 +H 0.58174 0.65909 0.27320 +H 0.99188 -1.05950 0.39382 +H 0.81424 -0.31244 -1.19500 +H 3.05104 0.04178 0.85211 +H 1.67659 1.31564 -2.52127 +H 3.10003 2.26484 -2.92857 +H 2.00519 2.82347 -1.65227 +H 4.97698 1.34845 0.25606 +H 4.38915 2.89918 -0.34846 +H 5.63027 0.81764 -1.99659 +H 6.45982 2.06168 -1.34523 + +14 +-1451.49 +C 1.01004 -0.04686 -0.06128 +C 2.49167 0.07918 -0.03076 +O 3.14722 -0.37320 -1.22159 +C 3.21480 1.03455 -0.95080 +C 4.57200 1.54401 -0.58923 +C 5.16089 1.99950 -1.85316 +N 5.63222 2.38809 -2.83920 +H 0.56050 0.63688 0.66516 +H 0.71290 -1.06698 0.20061 +H 0.59755 0.18548 -1.04859 +H 2.92526 -0.18949 0.92302 +H 2.61945 1.71398 -1.54975 +H 5.19129 0.76839 -0.12676 +H 4.48202 2.37580 0.11633 + +15 +-1436.57 +C 0.93772 0.23772 -0.17740 +C 2.38389 0.23587 0.16799 +O 3.11529 -0.87107 -0.36739 +C 3.44133 0.43252 -0.88956 +C 4.78735 0.89975 -0.51792 +N 5.37451 1.74119 -1.30739 +N 6.60775 2.10017 -0.88197 +H 0.51766 1.23782 -0.03322 +H 0.39468 -0.45692 0.47125 +H 0.76172 -0.05941 -1.21661 +H 2.58107 0.53445 1.18831 +H 3.12157 0.65343 -1.90056 +H 5.23845 0.51751 0.41568 +H 7.25861 1.31082 -0.91697 +H 6.99725 2.79649 -1.52306 + +15 +-1466.69 +C 1.02926 -0.06711 -0.14820 +C 2.48624 0.13359 0.06509 +O 3.32021 -0.47184 -0.92670 +C 3.30570 0.97177 -0.88381 +C 4.56537 1.58814 -0.42439 +N 4.48106 2.84168 0.07932 +N 5.67887 0.94826 -0.49891 +H 0.46253 0.70328 0.38345 +H 0.72253 -1.04399 0.23806 +H 0.75787 -0.01935 -1.20791 +H 2.78639 0.04999 1.10099 +H 2.80886 1.47540 -1.70413 +H 3.62620 3.09930 0.55458 +H 5.32458 3.10981 0.57631 +H 5.49250 0.01829 -0.90183 + +14 +-1359.52 +C 0.89763 0.22578 -0.24782 +C 2.32087 0.22928 0.18337 +O 3.08690 -0.87371 -0.31105 +C 3.43984 0.43097 -0.80832 +C 4.76202 0.89641 -0.36011 +N 5.47021 1.60264 -1.17875 +O 6.68171 1.93037 -0.56031 +H 0.46479 1.22210 -0.12146 +H 0.32199 -0.47645 0.36213 +H 0.78609 -0.06418 -1.29728 +H 2.45546 0.52127 1.21525 +H 3.17880 0.65397 -1.83723 +H 5.10367 0.62758 0.65480 +H 7.15915 2.40077 -1.26887 + +18 +-1764.8 +C 1.56748 1.44276 -0.61933 +C 0.20600 1.13653 -0.06626 +C 1.18508 0.02097 -0.31590 +N 1.76319 -0.66784 0.83970 +C 3.12798 -1.11010 0.53867 +C 4.28271 -0.35777 1.13958 +C 3.94451 -1.73184 1.63824 +H 1.64192 1.73261 -1.66018 +H 2.28053 1.93343 0.03253 +H -0.64470 1.22193 -0.73092 +H 0.00354 1.42677 0.95773 +H 0.97363 -0.61781 -1.17069 +H 1.18042 -1.46162 1.10655 +H 3.27633 -1.53773 -0.45128 +H 4.06474 0.48321 1.78772 +H 5.17460 -0.23629 0.53750 +H 4.61069 -2.54482 1.37522 +H 3.50641 -1.81669 2.62587 + +14 +-1407.06 +C 1.04861 -0.04354 -0.14059 +C 2.46760 0.33626 0.08822 +O 3.41307 -0.43979 -0.64894 +C 3.29537 0.95251 -1.01542 +C 4.50671 1.75715 -0.74711 +N 4.42898 2.64015 0.29009 +O 5.50134 1.67835 -1.45413 +H 0.38929 0.78376 0.13931 +H 0.78639 -0.91134 0.47255 +H 0.85325 -0.29514 -1.18827 +H 2.69200 0.54180 1.12532 +H 2.82414 1.15773 -1.96895 +H 3.60848 2.75382 0.86562 +H 5.24407 3.20843 0.47791 + +18 +-1716.78 +C 1.01160 0.13411 0.12121 +C 2.50332 -0.08123 -0.03450 +O 3.25328 0.96102 0.64257 +C 4.06747 -0.03079 1.31162 +C 3.14578 -1.16666 0.85172 +C 3.78200 -2.31843 0.09654 +N 4.48770 -3.20911 1.01375 +H 0.45648 -0.71972 -0.27997 +H 0.69232 1.02859 -0.42308 +H 0.72967 0.25937 1.17192 +H 2.79700 -0.12474 -1.09116 +H 5.08606 -0.03750 0.91092 +H 4.09821 0.13306 2.39295 +H 2.47650 -1.51288 1.65157 +H 4.47673 -1.96102 -0.67123 +H 3.00171 -2.89487 -0.41254 +H 5.31395 -2.74266 1.38735 +H 4.83746 -4.01659 0.49696 + +18 +-1719.54 +C 1.04059 -0.01025 -0.02835 +C 2.53317 0.05417 0.01248 +O 3.08715 0.00121 1.33495 +C 3.35246 -0.61272 -1.05834 +C 3.27196 0.89498 -0.99893 +C 4.45733 1.71225 -0.60612 +N 5.24290 1.96251 -1.80788 +H 0.65743 0.02585 -1.05309 +H 0.61094 0.83093 0.52418 +H 0.68891 -0.93848 0.43162 +H 2.89096 -0.85047 1.76219 +H 2.84009 -1.10742 -1.87511 +H 4.28236 -1.08979 -0.76889 +H 2.67578 1.40047 -1.75223 +H 5.08093 1.20691 0.13885 +H 4.12368 2.66397 -0.18065 +H 5.58890 1.07242 -2.16117 +H 6.06664 2.50242 -1.55093 + +18 +-1716.3 +C 0.98345 0.10619 0.07354 +C 2.47971 -0.12602 -0.01741 +O 3.21380 0.92342 0.68106 +C 4.11869 -0.07064 1.24486 +C 3.14143 -1.20821 0.88333 +C 2.38689 -1.83638 2.03285 +N 3.82462 -2.20982 0.04350 +H 0.43931 -0.74397 -0.34912 +H 0.69964 0.99956 -0.49247 +H 0.65203 0.24658 1.10580 +H 2.79311 -0.14486 -1.07026 +H 5.08464 -0.04746 0.72788 +H 4.27892 0.09904 2.31346 +H 1.93926 -1.07619 2.68274 +H 3.05235 -2.44441 2.65797 +H 1.58015 -2.48299 1.67305 +H 4.37278 -1.82142 -0.72476 +H 3.19483 -2.89199 -0.37897 + +14 +-1453.68 +C 1.01134 0.05188 0.09989 +C 2.51522 -0.08364 -0.02228 +O 3.19938 0.95686 0.73552 +C 4.14001 -0.03435 1.23130 +C 3.18960 -1.16910 0.83674 +C 3.78176 -2.26001 0.11239 +N 4.25634 -3.14646 -0.47004 +H 0.50994 -0.79220 -0.38423 +H 0.66631 0.97050 -0.38535 +H 0.69175 0.08195 1.14669 +H 2.83908 -0.05152 -1.07147 +H 5.09225 0.02918 0.69346 +H 4.31629 0.07422 2.30517 +H 2.57263 -1.50222 1.68069 + +16 +-1578.52 +C 0.93633 0.13787 0.16837 +C 2.40525 -0.13122 -0.11959 +O 2.57337 -1.49795 -0.55389 +C 2.67792 -1.49755 -1.99075 +C 3.17737 -0.14615 -2.37849 +N 2.28511 1.00294 -2.46580 +C 2.97539 0.73422 -1.20337 +H 0.77684 1.17465 0.47633 +H 0.57898 -0.52613 0.96222 +H 0.31008 -0.06264 -0.70877 +H 2.98382 -0.01145 0.80215 +H 3.37012 -2.29147 -2.28617 +H 1.69190 -1.70894 -2.41711 +H 4.11763 -0.13219 -2.90865 +H 2.73183 1.77381 -2.96536 +H 3.76454 1.40140 -0.88987 + +14 +-1439.59 +C 1.08826 0.08487 0.15750 +C 2.34779 -0.12943 -0.23928 +O 2.72244 -1.40737 -0.65767 +C 4.06400 -1.27496 -1.18902 +C 4.54800 0.11838 -0.93045 +N 3.94857 1.27045 -1.59837 +C 3.41906 0.85985 -0.30356 +H 0.75758 1.06742 0.47063 +H 0.36587 -0.72313 0.15536 +H 4.69861 -2.01152 -0.68600 +H 4.03875 -1.50112 -2.26025 +H 5.54921 0.20353 -0.53849 +H 4.52911 2.10264 -1.49437 +H 3.61322 1.47744 0.56328 + +14 +-1475.01 +C 0.95499 -0.10549 -0.00426 +C 2.41744 0.08860 -0.00484 +C 3.24764 1.18697 -0.00423 +N 2.88267 2.47697 -0.00226 +C 4.57160 0.70415 -0.00668 +C 4.47168 -0.66815 -0.00835 +O 3.16858 -1.05275 -0.00712 +H 0.42422 0.85105 0.00834 +H 0.64585 -0.67607 0.87694 +H 0.64260 -0.65478 -0.89773 +H 3.55590 3.23585 0.01879 +H 1.91319 2.77493 0.02060 +H 5.48922 1.27287 -0.00753 +H 5.19427 -1.47170 -0.01058 + +18 +-1735.08 +C 1.04279 0.04153 0.00192 +C 2.55959 -0.01431 0.03281 +O 3.07352 1.04479 0.85065 +C 4.39677 0.64961 1.22374 +C 4.38466 -0.86237 1.35391 +C 3.11626 -1.30903 0.64054 +N 3.36848 -2.37954 -0.32274 +H 0.62511 -0.76567 -0.60762 +H 0.70593 1.00030 -0.40591 +H 0.62760 -0.02934 1.01281 +H 2.94794 0.14028 -0.98247 +H 5.08444 0.96677 0.43145 +H 4.68514 1.15089 2.15264 +H 5.30744 -1.29660 0.95464 +H 4.33550 -1.15087 2.40945 +H 2.41977 -1.69614 1.39503 +H 4.03020 -2.06245 -1.03020 +H 2.50876 -2.60277 -0.82184 + +18 +-1716.2 +C 0.96111 -0.01428 0.03406 +C 2.47958 -0.03162 -0.01999 +O 2.89496 -0.04217 -1.41282 +C 3.17743 1.03953 0.87115 +C 4.21439 -0.04053 1.25576 +C 3.14580 -1.09984 0.91323 +N 3.76033 -2.15528 0.10728 +H 0.59289 0.00119 1.06553 +H 0.54492 -0.90137 -0.45508 +H 0.56412 0.87015 -0.47517 +H 3.82846 0.23283 -1.40088 +H 2.57493 1.39402 1.71561 +H 3.58738 1.90655 0.34514 +H 5.10422 -0.02882 0.61400 +H 4.53966 -0.02021 2.29993 +H 2.55225 -1.44247 1.76661 +H 3.91682 -1.86630 -0.86181 +H 3.15150 -2.96875 0.00911 + +18 +-1802.8 +C -1.25202 -0.77254 -0.52004 +C -1.22768 0.76316 -0.53573 +C 0.01475 1.08991 0.30823 +C -0.00305 -0.01153 1.35799 +C -0.00071 -1.11481 0.30796 +C 1.24134 -0.73460 -0.50274 +N 1.20982 0.74603 -0.49632 +H -1.21921 -1.19621 -1.52864 +H -2.16039 -1.13263 -0.02389 +H -2.13501 1.16023 -0.06560 +H -1.16775 1.16578 -1.55255 +H 0.03489 2.11315 0.68922 +H -0.90555 -0.00659 1.97825 +H 0.88438 -0.01976 2.00040 +H 0.01220 -2.13609 0.69304 +H 2.15380 -1.08751 -0.00901 +H 1.21956 -1.12568 -1.52445 +H 2.04177 1.08379 -0.01158 + +16 +-1597.15 +C 1.00299 0.00165 0.01395 +C 2.52531 -0.02453 -0.10496 +O 2.89121 -1.17718 -0.90771 +C 3.29182 -0.63042 -2.10794 +C 3.41405 0.69160 -2.14081 +C 3.08745 1.24018 -0.80533 +N 4.31025 1.77253 -0.20320 +H 0.66980 0.84432 0.62687 +H 0.64249 -0.92717 0.46909 +H 0.52726 0.07323 -0.97035 +H 2.95468 -0.15793 0.89559 +H 3.49694 -1.34462 -2.88784 +H 3.74201 1.27423 -2.98744 +H 2.34092 2.03846 -0.86341 +H 4.99977 1.02071 -0.15370 +H 4.12299 2.03227 0.76349 + +18 +-1716.05 +C 0.98231 0.07241 0.15985 +C 2.46700 -0.14015 -0.05622 +O 3.24356 0.92365 0.56772 +C 4.16039 -0.06013 1.13960 +C 5.51668 0.04031 0.45943 +C 3.15130 -1.19480 0.83691 +N 3.73488 -2.27114 0.02763 +H 0.41460 -0.78037 -0.22454 +H 0.64092 0.96852 -0.36747 +H 0.74151 0.19092 1.22075 +H 2.71068 -0.19236 -1.12631 +H 4.26719 0.11075 2.21909 +H 5.42970 0.00345 -0.63165 +H 6.17285 -0.77400 0.78079 +H 6.00469 0.98484 0.72076 +H 2.57939 -1.53180 1.70630 +H 4.21897 -1.96225 -0.81521 +H 3.05296 -2.96202 -0.28315 + +18 +-1735.96 +C 0.98156 0.01164 0.00364 +C 2.50177 0.02204 0.02356 +O 2.94795 0.17153 -1.33165 +C 3.08351 1.14504 0.86942 +C 4.47544 0.62982 1.18994 +N 4.31386 -0.81182 1.37994 +C 3.11195 -1.24277 0.64669 +H 0.56253 -0.09004 1.00975 +H 0.60845 -0.81498 -0.61132 +H 0.59314 0.93455 -0.44079 +H 3.90459 -0.00227 -1.35107 +H 2.51366 1.27748 1.79676 +H 3.12813 2.10058 0.33808 +H 5.15910 0.82186 0.35439 +H 4.89120 1.10438 2.08384 +H 5.14052 -1.31899 1.06895 +H 3.37605 -1.98459 -0.11441 +H 2.43006 -1.70781 1.36605 + +18 +-1718.87 +C 0.95215 -0.02025 0.15705 +C 2.45696 -0.00896 -0.07135 +O 2.70167 0.00607 -1.49775 +C 3.22140 1.06255 0.75175 +C 4.16181 -0.03197 1.28478 +N 5.40377 -0.01488 0.50757 +C 3.22116 -1.10661 0.71831 +H 0.70494 -0.03523 1.22366 +H 0.49548 -0.90250 -0.30410 +H 0.48684 0.86898 -0.28096 +H 3.57145 0.42398 -1.60592 +H 2.61979 1.53173 1.53987 +H 3.68369 1.86792 0.17064 +H 4.30616 -0.03440 2.36782 +H 5.31748 -0.31323 -0.46291 +H 6.12296 -0.62374 0.90107 +H 3.67920 -1.89225 0.10776 +H 2.62078 -1.60052 1.49188 + +14 +-1371.65 +C 0.96580 -0.01293 0.26289 +C 2.37948 0.03116 -0.28888 +O 2.50677 1.20149 -1.09329 +C 3.78430 1.22535 -1.69095 +C 4.43233 -0.12241 -1.91366 +N 3.90380 -1.26121 -1.59002 +O 2.59006 -1.15115 -1.06872 +H 0.75993 0.86624 0.88199 +H 0.80323 -0.91885 0.85524 +H 0.23313 -0.01747 -0.55247 +H 3.09467 0.06072 0.54433 +H 4.45747 1.81688 -1.06117 +H 3.71135 1.73635 -2.65658 +H 5.43984 -0.11775 -2.36102 + +13 +-1358.2 +C 0.93646 -0.14519 -0.00499 +C 2.39085 0.06871 -0.00194 +C 3.22825 1.15747 0.00514 +N 2.90928 2.45008 0.01334 +N 4.53009 0.77357 0.00461 +C 4.44991 -0.53859 -0.00011 +O 3.18658 -1.04843 -0.00468 +H 0.39551 0.80507 0.00474 +H 0.63192 -0.71798 0.87579 +H 0.63317 -0.69912 -0.89814 +H 3.64535 3.14547 -0.01767 +H 1.96300 2.80268 -0.03029 +H 5.25901 -1.25544 0.00060 + +11 +-1203.34 +C 1.12993 -0.01459 0.08081 +C 2.45205 -0.00881 -0.11187 +O 3.16667 -1.13527 -0.46304 +C 4.39771 -0.55370 -0.53586 +N 4.56054 0.69916 -0.29263 +C 3.32657 1.16607 0.00827 +N 3.11504 2.38483 0.31574 +H 0.58104 0.88011 0.35039 +H 0.56369 -0.93329 -0.03311 +H 5.18642 -1.26606 -0.81607 +H 2.12595 2.53901 0.51237 + +17 +-1587.24 +C 0.95879 0.04478 -0.12288 +C 2.44841 0.02596 0.01004 +O 2.88700 0.09940 1.38273 +C 3.33148 -0.75808 -0.93940 +N 2.77643 -1.56725 -2.03047 +C 3.29554 0.75370 -1.01112 +N 4.45305 1.55215 -0.58093 +H 0.63080 0.12430 -1.16395 +H 0.54286 0.89999 0.42007 +H 0.53033 -0.86856 0.30118 +H 3.79760 -0.22118 1.49039 +H 4.22957 -1.20175 -0.51598 +H 2.04878 -1.07004 -2.54185 +H 2.34214 -2.41416 -1.66408 +H 2.77018 1.19159 -1.85710 +H 5.05220 1.03584 0.05844 +H 4.12769 2.36544 -0.05732 + +12 +-1289.92 +C 0.95292 -0.08883 -0.00585 +C 2.41097 0.09551 -0.00319 +C 3.26174 1.17215 -0.00347 +O 2.87431 2.44900 -0.00663 +N 4.56217 0.77392 -0.00019 +C 4.46333 -0.53786 0.00192 +O 3.19156 -1.03094 0.00026 +H 0.43167 0.87317 0.00299 +H 0.63621 -0.65452 0.87573 +H 0.63763 -0.63764 -0.89852 +H 3.69206 2.97617 -0.00600 +H 5.26151 -1.26742 0.00479 + +10 +-1144.34 +C 1.13910 -0.01811 0.05351 +C 2.46110 -0.02339 -0.14378 +O 3.18350 -1.15964 -0.43356 +C 4.40824 -0.57061 -0.52094 +N 4.56234 0.69420 -0.34074 +C 3.31648 1.17464 -0.07850 +O 2.97239 2.31669 0.15598 +H 0.61220 0.90435 0.27994 +H 0.56170 -0.93347 -0.00767 +H 5.20629 -1.28979 -0.75500 + +18 +-1782.24 +C -1.73183 0.85274 0.56733 +C -1.18845 -0.25978 -0.29126 +C -0.36971 -1.37836 0.27726 +C 1.07736 -1.28600 -0.23945 +N 1.69180 0.05286 -0.23720 +C 0.86989 1.10075 0.36095 +C -0.49302 1.07713 -0.26269 +H -2.64810 1.33674 0.24559 +H -1.63360 0.77438 1.64389 +H -1.70638 -0.53034 -1.20313 +H -0.36941 -1.33230 1.37260 +H -0.80540 -2.34319 -0.00211 +H 1.70524 -1.97799 0.33540 +H 1.09957 -1.64044 -1.27696 +H 2.59322 0.01577 0.23359 +H 0.81751 0.96730 1.44777 +H 1.33659 2.07420 0.17915 +H -0.55616 1.68900 -1.15471 + +16 +-1519.3 +C 0.90903 -0.00258 -0.12172 +C 2.38478 -0.09181 0.07879 +O 2.77283 -0.15121 1.46655 +C 3.29319 -0.82720 -0.88296 +N 2.79932 -1.49656 -2.09205 +C 3.32481 0.68128 -0.81661 +O 4.47291 1.25138 -0.15425 +H 0.63667 0.17146 -1.16640 +H 0.49873 0.82356 0.46769 +H 0.42692 -0.92773 0.20835 +H 3.54448 0.43369 1.60318 +H 4.13601 -1.34564 -0.42835 +H 1.99803 -1.01438 -2.49552 +H 2.46727 -2.43276 -1.85668 +H 2.89645 1.23940 -1.64198 +H 5.24513 1.22831 -0.74900 + +14 +-1411.95 +C 0.95322 -0.01686 0.12306 +C 2.45254 0.05971 -0.08753 +O 2.74567 0.11038 -1.50997 +C 3.20339 1.09218 0.80542 +N 4.13223 0.01179 1.16695 +C 3.29838 -0.97579 0.73049 +O 3.31082 -2.15648 0.97497 +H 0.69606 -0.07677 1.18595 +H 0.53585 -0.90055 -0.37128 +H 0.45751 0.86694 -0.29228 +H 3.70291 -0.06338 -1.56861 +H 2.65645 1.48488 1.66789 +H 3.69814 1.90643 0.26972 +H 4.61949 -0.14389 2.04014 + +11 +-1181.09 +C 0.95936 0.03037 -0.00008 +C 2.29573 0.06245 -0.00125 +O 2.98816 1.27058 -0.00265 +C 4.34060 1.10895 -0.00370 +N 5.02468 0.01120 -0.00354 +N 4.36042 -1.22464 -0.00215 +C 3.06986 -1.18864 -0.00108 +H 0.38855 0.95364 -0.00021 +H 0.40158 -0.89994 0.00102 +H 4.83291 2.09300 -0.00477 +H 2.50245 -2.13313 0.00004 + +13 +-1317.48 +C 0.95572 -0.00432 0.06394 +C 2.46877 -0.00179 0.10971 +O 2.92533 -0.00079 1.44164 +C 3.05234 1.12028 -0.69847 +N 3.80783 0.71545 -1.66712 +N 3.80988 -0.71562 -1.66638 +C 3.05550 -1.12246 -0.69743 +H 0.57572 0.00213 -0.96367 +H 0.54991 0.87198 0.58165 +H 0.55354 -0.88948 0.56908 +H 3.90098 0.00107 1.41469 +H 2.85192 2.17248 -0.45622 +H 2.85868 -2.17457 -0.45468 + +15 +-1462.38 +C 0.95369 0.04111 -0.08087 +C 2.46972 -0.03432 -0.01063 +O 3.02541 0.15591 -1.30117 +C 2.99889 -1.29651 0.67897 +N 3.27845 -0.81271 2.02954 +N 3.47753 0.52662 2.06904 +C 2.99278 0.99308 0.96348 +H 0.48999 -0.05168 0.90686 +H 0.55730 -0.74869 -0.72800 +H 0.63386 0.99558 -0.51414 +H 3.99335 0.07894 -1.22317 +H 3.92127 -1.65517 0.20720 +H 2.27424 -2.11583 0.69225 +H 4.00737 -1.33992 2.51298 +H 2.95555 2.06434 0.71920 + +13 +-1317.94 +C 1.00286 0.04101 0.00648 +C 2.52288 0.04355 0.07247 +O 2.99884 1.24658 -0.50797 +C 3.78789 1.10714 -1.59376 +N 4.18978 0.00905 -2.13754 +N 3.82478 -1.22444 -1.59460 +C 3.04974 -1.21225 -0.56201 +H 0.59441 0.94097 0.47948 +H 0.58190 -0.83910 0.50397 +H 0.65570 0.04167 -1.03342 +H 2.83374 0.03324 1.12234 +H 4.07433 2.09146 -1.99340 +H 2.75268 -2.17170 -0.10901 + +14 +-1409.98 +C 1.01629 0.11276 0.15142 +C 2.49030 -0.17063 -0.06312 +O 3.31531 0.87529 0.52668 +C 4.01339 -0.00840 1.29498 +O 4.96705 0.21586 2.00435 +C 3.12986 -1.22587 0.86174 +N 3.80579 -2.26797 0.06220 +H 0.41010 -0.72985 -0.19606 +H 0.70922 1.00148 -0.40915 +H 0.78708 0.28314 1.20852 +H 2.72754 -0.27350 -1.13032 +H 2.49610 -1.61279 1.66412 +H 4.52157 -1.91891 -0.57637 +H 3.18140 -2.85797 -0.48468 + +12 +-1231.24 +C 0.95925 0.00320 0.03812 +C 2.29151 0.08898 0.09594 +O 2.91685 1.29703 0.32186 +C 4.30413 1.19171 -0.01436 +O 4.94450 0.03339 0.53814 +N 4.40051 -1.18229 0.04983 +C 3.11660 -1.12934 -0.10675 +H 0.35009 0.88990 0.18099 +H 0.44349 -0.93322 -0.14108 +H 4.80969 2.07293 0.39082 +H 4.43212 1.20683 -1.10469 +H 2.58381 -2.03828 -0.42964 + +14 +-1377.11 +C 0.98464 0.01586 -0.00982 +C 2.50461 -0.01226 -0.04242 +O 2.95101 0.17729 -1.37288 +C 3.10257 -1.24412 0.61376 +O 3.39100 -0.86139 1.96577 +N 3.54805 0.54661 2.00031 +C 3.05233 1.00537 0.90312 +H 0.59211 -0.09259 1.00722 +H 0.56906 -0.78479 -0.63109 +H 0.60684 0.96074 -0.41685 +H 3.92324 0.11206 -1.38128 +H 4.03740 -1.56201 0.13887 +H 2.41748 -2.09728 0.62312 +H 3.00116 2.07733 0.66355 + +14 +-1368.22 +C 1.07396 0.13594 -0.02163 +C 2.58267 -0.00575 0.14122 +O 3.20460 1.21610 -0.21067 +C 3.67062 1.16094 -1.55361 +O 4.56843 0.06819 -1.75036 +N 3.96569 -1.20032 -1.56677 +C 3.05687 -1.21901 -0.64066 +H 0.70532 1.00059 0.54068 +H 0.54949 -0.76001 0.32708 +H 0.80201 0.29755 -1.07098 +H 2.79816 -0.19643 1.19806 +H 4.21833 2.08545 -1.75793 +H 2.83432 1.10195 -2.26090 +H 2.57882 -2.18309 -0.39986 + +18 +-1784.71 +C 1.85885 0.13841 -0.72498 +C 1.82072 -0.12859 0.75102 +C 0.52563 0.01316 -0.01980 +C -0.34204 1.21864 0.20271 +C -1.72876 0.70731 -0.16115 +N -1.66880 -0.71139 0.19562 +C -0.35419 -1.18559 -0.25631 +H 2.18471 1.11948 -1.05155 +H 2.17956 -0.66842 -1.37443 +H 2.10904 -1.11370 1.09986 +H 2.11198 0.67331 1.42105 +H -0.30759 1.52449 1.25591 +H -0.05624 2.07092 -0.42361 +H -2.51655 1.23239 0.38455 +H -1.91306 0.81787 -1.23559 +H -2.40982 -1.23277 -0.26766 +H -0.38553 -1.43660 -1.32297 +H -0.04473 -2.06599 0.31419 + +16 +-1576.91 +C 0.99287 -0.01751 -0.04235 +C 2.51631 0.02649 -0.04073 +O 3.00895 -1.10262 -0.78130 +N 3.29049 -0.67307 -2.10256 +C 3.31593 0.61439 -2.07795 +C 3.08053 1.24166 -0.75334 +C 4.40599 1.71526 -0.17826 +H 0.57440 0.82589 0.51551 +H 0.64041 -0.94860 0.41491 +H 0.59069 0.00198 -1.06143 +H 2.87639 -0.05043 0.99103 +H 3.53049 1.23061 -2.96267 +H 2.37432 2.07259 -0.82611 +H 5.14871 0.90971 -0.14420 +H 4.27102 2.09689 0.83905 +H 4.82657 2.52025 -0.79133 + +14 +-1437.02 +C 0.99886 0.03923 0.09804 +C 2.50276 -0.03156 -0.11614 +O 2.78070 -1.14274 -0.99972 +N 3.38071 -0.66485 -2.20155 +C 3.53317 0.60984 -2.07237 +C 3.06383 1.15525 -0.80728 +C 3.17243 2.43368 -0.43908 +H 0.72182 0.87172 0.75261 +H 0.63663 -0.89213 0.54768 +H 0.46684 0.15101 -0.85434 +H 3.02299 -0.22024 0.82872 +H 3.97838 1.26593 -2.83336 +H 2.81075 2.76923 0.52787 +H 3.62958 3.17605 -1.08601 + +13 +-1330.88 +C 0.94233 -0.10268 -0.00377 +C 2.40099 0.09951 -0.00471 +C 3.23293 1.19011 -0.00142 +N 2.88333 2.48797 0.00452 +C 4.52849 0.64144 -0.00591 +N 4.50464 -0.69410 -0.01113 +O 3.15958 -1.03453 -0.01052 +H 0.40661 0.85129 0.00899 +H 0.63570 -0.67469 0.87744 +H 0.63180 -0.65340 -0.89703 +H 3.56439 3.24136 0.01576 +H 1.91745 2.79913 0.01677 +H 5.48283 1.14566 -0.00562 + +15 +-1447.98 +C 0.99512 -0.01830 -0.04761 +C 2.51861 0.03124 -0.03133 +O 3.02615 -1.09839 -0.76443 +N 3.30462 -0.67315 -2.08857 +C 3.31779 0.61761 -2.07208 +C 3.08684 1.25378 -0.74413 +N 4.38386 1.71877 -0.23116 +H 0.57040 0.82134 0.51039 +H 0.64241 -0.95202 0.40293 +H 0.60226 0.00486 -1.06925 +H 2.86839 -0.03967 1.00480 +H 3.52501 1.23129 -2.95980 +H 2.38668 2.08926 -0.81578 +H 5.02388 0.92046 -0.19697 +H 4.27702 2.01955 0.73716 + +12 +-1260.07 +C 0.94720 -0.06407 -0.00393 +C 2.40736 0.11819 -0.00486 +C 3.24585 1.19902 -0.00093 +O 2.84562 2.47973 0.00551 +C 4.54004 0.65813 -0.00513 +N 4.51199 -0.67764 -0.01135 +O 3.16351 -1.01790 -0.01122 +H 0.42738 0.89867 0.00845 +H 0.63226 -0.63100 0.87739 +H 0.62873 -0.61025 -0.89701 +H 3.61389 3.07725 0.00727 +H 5.49742 1.15785 -0.00404 + +14 +-1377.38 +C 1.00924 -0.01353 -0.04893 +C 2.52982 0.05191 -0.02898 +O 3.05459 -1.07821 -0.75479 +N 3.30953 -0.66502 -2.08952 +C 3.30126 0.62499 -2.08626 +C 3.09628 1.25657 -0.75611 +O 4.36944 1.64334 -0.25273 +H 0.57335 0.83057 0.49343 +H 0.66499 -0.94350 0.41567 +H 0.61833 -0.01200 -1.07198 +H 2.89553 -0.00956 1.00143 +H 3.48625 1.23866 -2.97867 +H 2.43561 2.12440 -0.79601 +H 4.91216 0.83262 -0.19695 + +14 +-1430.41 +C 0.93936 0.02016 0.16262 +C 2.45163 0.05452 -0.03859 +O 2.69847 1.18346 -0.89620 +N 3.92701 1.20526 -1.59417 +C 4.36129 0.04745 -1.98308 +C 3.79861 -1.26220 -1.63458 +C 2.91478 -1.24244 -0.63687 +H 0.59407 0.94943 0.62628 +H 0.62727 -0.82029 0.79147 +H 0.42165 -0.05601 -0.80177 +H 2.94863 0.22453 0.92468 +H 5.26259 0.01496 -2.60907 +H 4.17990 -2.15935 -2.10012 +H 2.52318 -2.16756 -0.23464 + +14 +-1386.37 +C 0.99032 -0.03029 0.04991 +C 2.47985 0.05457 -0.22492 +O 2.90919 -1.13262 -0.89463 +N 3.40293 -0.71403 -2.14611 +C 3.27912 0.56967 -2.14764 +C 3.64368 1.46594 -3.27123 +O 2.74976 1.16182 -1.06334 +H 0.63575 0.87190 0.55775 +H 0.75345 -0.90764 0.65926 +H 0.42870 -0.11991 -0.88699 +H 3.04405 0.15882 0.70800 +H 3.66091 2.50804 -2.94109 +H 2.90856 1.35614 -4.07280 +H 4.63458 1.19901 -3.64766 + +14 +-1459.17 +C 0.96785 -0.18341 -0.01231 +C 2.46783 0.05897 0.02214 +C 2.78614 1.50502 0.00487 +C 3.04656 2.44028 0.97688 +C 3.26782 3.62602 0.25553 +N 3.15472 3.44207 -1.06148 +O 2.85042 2.09908 -1.21889 +H 0.75637 -1.25728 0.00286 +H 0.51848 0.23884 -0.91787 +H 0.47241 0.27284 0.85177 +H 2.93841 -0.43505 -0.83561 +H 2.88936 -0.39979 0.92383 +H 3.07152 2.28795 2.04491 +H 3.50557 4.61310 0.62540 + +12 +-1314.58 +C 2.78522 -1.09146 0.41120 +C 2.19639 0.08278 0.15338 +C 2.93846 1.29433 0.11845 +C 2.48872 2.58059 -0.13053 +C 3.62300 3.40165 -0.04610 +N 4.71931 2.70106 0.23527 +O 4.29749 1.38824 0.33858 +H 2.20298 -2.00646 0.43385 +H 3.85089 -1.17814 0.60525 +H 1.12838 0.12137 -0.03464 +H 1.47280 2.87619 -0.34400 +H 3.70318 4.47117 -0.17538 + +18 +-1804.68 +C -1.25266 -0.76674 -0.51218 +C -1.25481 0.76601 -0.50676 +C -0.00122 1.09912 0.30710 +C 1.25723 0.76926 -0.49878 +C 1.25963 -0.76422 -0.50273 +C 0.00148 -1.10176 0.30019 +N 0.01848 -0.00390 1.28526 +H -1.21663 -1.17159 -1.52837 +H -2.15639 -1.14450 -0.02018 +H -2.15941 1.13785 -0.01146 +H -1.22113 1.17821 -1.52032 +H -0.00124 2.10198 0.73910 +H 2.15874 1.14449 -0.00006 +H 1.22771 1.17992 -1.51326 +H 2.16160 -1.13906 -0.00490 +H 1.23226 -1.16979 -1.51900 +H 0.00358 -2.10729 0.72661 +H -0.84407 -0.00698 1.83018 + +10 +-1155.76 +C 0.96554 -0.07040 -0.00273 +C 2.16323 0.01396 0.00005 +C 3.57294 0.11435 0.00337 +C 4.42060 1.18913 0.00301 +C 5.69839 0.59976 0.00775 +N 5.64205 -0.73567 0.01069 +O 4.28443 -1.04097 0.00790 +H -0.09645 -0.15162 -0.00514 +H 4.15903 2.23556 -0.00010 +H 6.66725 1.07931 0.00916 + +14 +-1428.24 +C 1.83051 -0.85000 -0.99343 +C 2.13571 0.07396 -0.07233 +C 3.07806 1.23589 -0.21415 +C 3.52354 1.61491 -1.60922 +C 3.64559 3.07321 -1.39421 +N 3.03608 3.53774 -0.35835 +O 2.42954 2.42435 0.27825 +H 1.12637 -1.64437 -0.76011 +H 2.25956 -0.85188 -1.98977 +H 1.66350 -0.00734 0.90667 +H 3.94860 1.05866 0.43068 +H 2.77756 1.45152 -2.39215 +H 4.47484 1.16305 -1.89693 +H 4.18268 3.70608 -2.11400 + +12 +-1270.23 +C 1.00000 0.00000 0.00000 +C 2.19016 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 4.22142 -1.19968 -0.70521 +C 4.51691 -0.57216 -2.01057 +N 4.50043 0.71513 -2.03176 +O 4.13572 1.13786 -0.72618 +H -0.06577 0.01331 -0.00573 +H 4.00885 0.06000 1.02734 +H 3.55264 -2.05750 -0.80541 +H 5.16992 -1.52226 -0.26503 +H 4.78751 -1.18615 -2.88081 + +16 +-1575.73 +C 3.35262 -1.12915 -0.51511 +C 2.52692 0.00125 0.07728 +C 3.22333 1.35523 -0.01099 +C 3.44536 1.84660 -1.42200 +C 3.21288 3.28654 -1.18272 +N 2.62158 3.58031 -0.07673 +O 2.38601 2.35456 0.59436 +H 2.83170 -2.08325 -0.38750 +H 4.32485 -1.20463 -0.01873 +H 3.52223 -0.98042 -1.58552 +H 2.30835 -0.22104 1.12968 +H 1.54983 0.04743 -0.42086 +H 4.16677 1.33516 0.54825 +H 2.70535 1.48918 -2.14374 +H 4.45328 1.65209 -1.79359 +H 3.49278 4.03577 -1.93584 + +14 +-1457.93 +C 0.93690 -0.06833 0.01446 +C 2.45503 0.02451 0.00398 +C 2.93643 1.43294 0.00066 +N 3.15045 2.07979 1.15389 +O 3.58437 3.34538 0.79773 +C 3.62616 3.44252 -0.55275 +C 3.22559 2.25744 -1.11061 +H 0.62054 -1.11622 0.01249 +H 0.50435 0.41953 -0.86561 +H 0.51708 0.41234 0.90473 +H 2.84132 -0.49469 -0.88151 +H 2.85690 -0.50499 0.87613 +H 3.95333 4.39454 -0.94372 +H 3.15102 2.02041 -2.16075 + +12 +-1314.33 +C 2.75300 -1.19030 0.36278 +C 2.28737 0.04175 0.11323 +C 3.05117 1.24806 0.02033 +N 2.48761 2.43805 -0.23474 +O 3.51907 3.35772 -0.24982 +C 4.68937 2.72309 -0.00591 +C 4.45331 1.38567 0.17287 +H 2.06903 -2.03249 0.40893 +H 3.80422 -1.39940 0.52584 +H 1.21484 0.15497 -0.03754 +H 5.56923 3.34842 0.00597 +H 5.18820 0.62437 0.38248 + +10 +-1154.32 +C 0.94590 0.07500 0.00012 +C 2.14559 0.01724 0.00037 +C 3.56696 -0.05260 0.00068 +N 4.27034 1.08194 0.00060 +O 5.60005 0.68132 0.00094 +C 5.65915 -0.67510 0.00122 +C 4.38940 -1.19199 0.00106 +H -0.11715 0.13756 -0.00010 +H 6.65237 -1.09879 0.00150 +H 4.10245 -2.23174 0.00121 + +14 +-1464.48 +C 0.73145 0.52121 0.57591 +C 1.89833 0.25648 -0.02617 +C 3.07790 1.14676 0.05669 +C 2.93561 2.58479 -0.49041 +C 3.53898 2.98204 0.87010 +O 4.11671 3.92249 1.35583 +N 3.26895 1.74957 1.38285 +H -0.10397 -0.16712 0.48804 +H 0.57507 1.41418 1.17399 +H 2.00510 -0.65453 -0.60933 +H 3.99182 0.63775 -0.27614 +H 1.92419 2.97174 -0.64473 +H 3.56617 2.81980 -1.35075 +H 3.84346 1.41833 2.14468 + +16 +-1612.25 +C 2.31421 -0.54310 -1.42873 +C 2.28325 0.08677 -0.04525 +C 3.22601 1.27597 0.01102 +C 2.78791 2.59160 -0.67955 +C 3.09064 3.22456 0.69004 +O 3.33455 4.31463 1.14045 +N 3.09291 2.00052 1.28857 +H 1.66302 -1.42196 -1.46187 +H 3.32881 -0.85802 -1.69428 +H 1.97289 0.16430 -2.19136 +H 2.58780 -0.66399 0.69354 +H 1.25550 0.38235 0.19664 +H 4.27407 1.00477 -0.17300 +H 1.73639 2.66694 -0.97026 +H 3.43572 2.93110 -1.49000 +H 3.64245 1.89712 2.13110 + +14 +-1435.86 +C 2.03952 -0.85804 -0.77203 +C 1.96498 0.47937 -0.79377 +C 2.72508 1.38950 0.06217 +C 4.12148 1.74714 -0.30046 +N 3.04633 2.67905 -0.48067 +C 2.95969 3.80660 0.32100 +O 3.24914 3.89373 1.50672 +H 1.43283 -1.46026 -1.44088 +H 2.70322 -1.37674 -0.08742 +H 1.27351 0.93807 -1.49906 +H 2.44966 1.38822 1.11274 +H 4.54757 1.39906 -1.23101 +H 4.82144 1.98553 0.49027 +H 2.58179 4.66272 -0.26105 + +18 +-1782.21 +C -1.22371 -0.00117 0.96732 +C -0.61716 -1.02515 -0.02002 +C 0.87924 -1.27004 0.20632 +C 1.68149 -0.00070 -0.09699 +C 0.88009 1.26830 0.20987 +C -0.61654 1.02498 -0.01703 +N -0.85308 0.00126 -1.09476 +H -0.83763 -0.00266 1.99001 +H -2.32025 -0.00101 1.00379 +H -1.19185 -1.94991 -0.13108 +H 1.04803 -1.58334 1.24334 +H 1.23419 -2.08557 -0.43419 +H 1.92671 0.00077 -1.16806 +H 2.64057 -0.00168 0.43224 +H 1.23554 2.08551 -0.42827 +H 1.04886 1.57850 1.24776 +H -1.19065 1.95044 -0.12584 +H -1.81382 0.00222 -1.44030 + +16 +-1583.64 +C 1.31183 -0.48348 -0.38837 +C 2.16937 0.66350 -0.89975 +C 2.49299 1.63075 0.19487 +C 3.81957 1.62203 0.86847 +N 3.46957 2.65095 -0.07129 +C 3.25036 3.95173 0.36436 +O 2.72570 4.29863 1.41435 +H 1.08885 -1.18388 -1.19868 +H 0.36352 -0.11270 0.01277 +H 1.82220 -1.03000 0.41027 +H 1.62650 1.18881 -1.69493 +H 3.08421 0.25692 -1.34811 +H 1.62118 1.96794 0.74504 +H 4.60420 0.97050 0.51356 +H 3.88570 1.93754 1.90238 +H 3.61804 4.67486 -0.38157 + +14 +-1462.41 +C 0.65114 0.20192 0.30088 +C 1.79605 0.55469 0.89843 +C 2.87842 1.20137 0.11474 +C 2.71976 2.71907 -0.15285 +N 4.07712 2.89235 0.38238 +C 4.08417 1.66435 0.97546 +O 4.77009 1.24602 1.87652 +H -0.13811 -0.28586 0.86633 +H 0.47088 0.37654 -0.75556 +H 1.95586 0.35333 1.95526 +H 3.19568 0.61067 -0.75397 +H 1.97091 3.25542 0.43963 +H 2.63964 3.00192 -1.20630 +H 4.44966 3.66138 0.92295 + +18 +-1716.28 +C 2.92171 -1.10648 -0.72140 +C 2.39167 0.09101 0.05085 +C 3.39389 1.20342 0.09565 +C 3.55405 2.22584 -1.00018 +N 2.74256 2.19993 -2.21711 +C 2.92651 2.61696 0.31533 +O 3.74898 3.40875 1.18510 +H 2.18510 -1.91583 -0.72220 +H 3.84569 -1.48532 -0.27206 +H 3.13998 -0.84138 -1.76078 +H 2.16682 -0.21845 1.07822 +H 1.44404 0.41849 -0.39096 +H 4.29294 0.90096 0.62451 +H 4.57057 2.57809 -1.16949 +H 1.78702 1.90053 -2.03099 +H 3.12235 1.52470 -2.88057 +H 1.85825 2.80571 0.33468 +H 3.76169 4.33570 0.88861 + +16 +-1610.96 +C 2.20458 -0.54091 -1.38373 +C 2.36579 0.06089 0.00266 +C 3.30167 1.25794 -0.04499 +C 2.74514 2.57169 -0.65106 +N 3.24380 3.25368 0.54811 +C 3.38896 2.09366 1.24849 +O 3.46641 1.90656 2.43689 +H 1.55572 -1.42101 -1.34392 +H 3.17261 -0.84717 -1.79374 +H 1.76043 0.18007 -2.07747 +H 2.77553 -0.69954 0.67731 +H 1.38294 0.34593 0.39520 +H 4.30209 0.99130 -0.41291 +H 1.65756 2.64541 -0.74806 +H 3.23333 2.90750 -1.56905 +H 2.84947 4.04223 1.04142 + +14 +-1481.4 +C 0.97636 -0.14719 -0.01395 +C 2.48188 0.05817 0.02443 +C 2.83533 1.49369 0.00897 +C 3.11666 2.43423 0.97295 +N 3.38482 3.64312 0.38354 +C 3.25845 3.39275 -0.90043 +O 2.92641 2.10888 -1.20940 +H 0.73836 -1.21558 -0.00086 +H 0.53987 0.28730 -0.91995 +H 0.49036 0.31995 0.84959 +H 2.94175 -0.44629 -0.83316 +H 2.88982 -0.41214 0.92655 +H 3.13895 2.30699 2.04622 +H 3.38329 4.07348 -1.72962 + +12 +-1338.65 +C 2.78812 -1.09264 0.42229 +C 2.20751 0.08519 0.16382 +C 2.96743 1.28068 0.08200 +C 2.55357 2.58182 -0.17308 +N 3.60834 3.45800 -0.16645 +C 4.63295 2.68247 0.08967 +O 4.33792 1.36800 0.25196 +H 2.19451 -1.99914 0.48200 +H 3.85856 -1.18888 0.58028 +H 1.13340 0.13840 0.01194 +H 1.54438 2.92270 -0.36043 +H 5.67263 2.96067 0.18608 + +10 +-1179.84 +C 0.97450 -0.06709 -0.00153 +C 2.17296 0.00378 0.00056 +C 3.58217 0.08651 0.00301 +C 4.46424 1.13659 0.00076 +N 5.75222 0.65655 0.00512 +C 5.58902 -0.64917 0.00975 +O 4.29432 -1.07486 0.00883 +H -0.08836 -0.13537 -0.00336 +H 4.24909 2.19550 -0.00368 +H 6.34977 -1.41725 0.01417 + +18 +-1715.42 +C 2.43667 -1.59057 -0.37247 +C 1.88149 -0.18730 -0.18041 +C 2.94042 0.80695 0.22933 +C 3.68732 0.58316 1.51812 +N 2.76944 0.65518 2.64949 +C 3.55487 1.69906 -0.83219 +O 2.52639 2.17672 0.04485 +H 1.66657 -2.24846 -0.78526 +H 2.76567 -2.01995 0.58056 +H 3.29071 -1.58758 -1.05471 +H 1.07984 -0.20957 0.56663 +H 1.41508 0.13083 -1.12160 +H 4.46890 1.34089 1.64743 +H 4.18817 -0.39065 1.50817 +H 2.28772 1.55331 2.60489 +H 3.30658 0.66468 3.51467 +H 3.29128 1.54204 -1.86912 +H 4.55519 2.08501 -0.68240 + +13 +-1322.92 +C 0.96485 -0.14728 -0.01157 +C 2.47137 0.05217 0.02286 +C 2.83097 1.48330 0.00587 +C 3.12353 2.42598 0.95149 +N 3.38417 3.60634 0.32160 +N 3.26422 3.43102 -0.99106 +O 2.91594 2.09555 -1.20630 +H 0.72302 -1.21459 0.00292 +H 0.52799 0.28814 -0.91666 +H 0.48311 0.32228 0.85282 +H 2.92690 -0.45555 -0.83534 +H 2.87934 -0.42007 0.92413 +H 3.16076 2.32831 2.02479 + +11 +-1178.37 +C 2.77449 -1.10088 0.42619 +C 2.20360 0.07831 0.15226 +C 2.96401 1.27483 0.09748 +C 2.56577 2.56777 -0.16492 +N 3.63570 3.40750 -0.11404 +N 4.71701 2.69776 0.17370 +O 4.32142 1.37013 0.30913 +H 2.17688 -2.00668 0.46401 +H 3.83869 -1.20487 0.61924 +H 1.13451 0.12993 -0.03366 +H 1.57357 2.93071 -0.38523 + +18 +-1747.9 +C -1.65170 0.63389 0.22722 +C -1.48056 -0.85358 -0.28376 +C -0.13480 -0.75766 0.42372 +N 1.07712 -1.24875 -0.20930 +C 2.04514 -0.17524 0.14025 +C 1.19854 1.02985 0.62082 +C -0.12073 0.73541 -0.05088 +H -2.29172 1.26414 -0.39495 +H -1.94266 0.74131 1.27755 +H -1.45260 -0.96377 -1.37468 +H -2.19114 -1.57188 0.13314 +H -0.18802 -0.93797 1.50700 +H 1.01700 -1.31868 -1.22508 +H 2.73569 -0.50422 0.92342 +H 2.62996 0.09029 -0.74752 +H 1.11126 1.04725 1.71353 +H 1.63044 1.97950 0.29083 +H 0.01888 0.90975 -1.13531 + +9 +-1018.44 +C 0.96097 -0.05460 -0.00134 +C 2.16003 0.00986 0.00027 +C 3.56825 0.08924 0.00222 +C 4.45298 1.12429 0.00064 +N 5.71616 0.60603 0.00414 +N 5.63775 -0.72345 0.00786 +O 4.27935 -1.06495 0.00669 +H -0.10271 -0.11561 -0.00272 +H 4.26620 2.18642 -0.00272 + +14 +-1455.55 +C 0.94085 -0.13197 0.00668 +C 2.45515 0.01235 0.00758 +C 2.88980 1.43198 -0.00029 +C 3.15453 2.25167 1.07198 +O 3.52548 3.48002 0.63467 +N 3.51378 3.49574 -0.74936 +C 3.13341 2.26848 -1.11173 +H 0.66063 -1.18980 0.01145 +H 0.49994 0.33313 -0.88119 +H 0.49805 0.34172 0.88894 +H 2.86747 -0.50233 -0.86907 +H 2.86581 -0.49477 0.88970 +H 3.12944 2.12747 2.14475 +H 3.05107 2.03978 -2.16484 + +12 +-1312.81 +C 2.67277 -1.16749 0.38316 +C 2.21373 0.07167 0.16330 +C 3.00836 1.24726 0.07172 +C 2.53113 2.51414 -0.15375 +O 3.56522 3.39329 -0.18058 +N 4.75356 2.71114 0.02919 +C 4.40150 1.43046 0.17780 +H 1.98433 -2.00609 0.43698 +H 3.72670 -1.38911 0.51464 +H 1.13734 0.19115 0.04449 +H 1.55293 2.94430 -0.30771 +H 5.17703 0.69932 0.35542 + +10 +-1155.4 +C 0.91858 0.02457 -0.00188 +C 2.11905 0.01395 -0.00062 +C 3.53913 0.00013 0.00087 +C 4.36702 1.09049 0.00195 +O 5.66016 0.67425 0.00323 +N 5.69597 -0.71434 0.00300 +C 4.41520 -1.09770 0.00157 +H -0.14675 0.03419 -0.00300 +H 4.21957 2.15987 0.00200 +H 4.18589 -2.15377 0.00113 + +13 +-1311.5 +C 0.95276 -0.08188 0.00577 +C 2.46695 0.05888 0.00619 +C 2.90335 1.47640 -0.00326 +N 3.09077 2.14100 -1.14729 +O 3.48966 3.41857 -0.75984 +N 3.54490 3.52733 0.62942 +C 3.18236 2.32606 1.07351 +H 0.66940 -1.13907 0.01648 +H 0.51182 0.37959 -0.88481 +H 0.51042 0.39795 0.88573 +H 2.87894 -0.46383 -0.86616 +H 2.87454 -0.44311 0.89113 +H 3.14068 2.13741 2.13520 + +11 +-1166.51 +C 1.07812 -0.15889 -0.39085 +C 2.38458 0.01293 -0.14986 +C 3.05729 1.27399 -0.10042 +N 2.49273 2.47205 -0.28556 +O 3.52685 3.39220 -0.14472 +N 4.73512 2.75413 0.12889 +C 4.42595 1.45950 0.15169 +H 0.64003 -1.15170 -0.41212 +H 0.41466 0.68313 -0.57239 +H 2.98769 -0.87616 0.02304 +H 5.19902 0.73214 0.34707 + +9 +-1006.46 +C 0.96719 0.03805 -0.00050 +C 2.16922 0.00906 -0.00008 +C 3.58858 -0.02527 0.00042 +N 4.27747 1.11361 0.00302 +O 5.61418 0.70632 0.00272 +N 5.71808 -0.68794 -0.00009 +C 4.45539 -1.11491 -0.00147 +H -0.09665 0.07515 -0.00085 +H 4.24458 -2.17302 -0.00372 + +14 +-1480.66 +C 0.96916 -0.11848 -0.01345 +C 2.48086 0.03828 0.02715 +C 2.89928 1.46169 0.01424 +C 3.19050 2.29635 1.06974 +O 3.52685 3.51629 0.56618 +C 3.42013 3.35110 -0.78046 +N 3.05117 2.15164 -1.16787 +H 0.69631 -1.17864 -0.00763 +H 0.54834 0.33656 -0.91664 +H 0.49854 0.35899 0.85283 +H 2.92223 -0.47658 -0.83497 +H 2.87269 -0.45517 0.92431 +H 3.20684 2.19555 2.14439 +H 3.64651 4.21199 -1.39376 + +12 +-1338.18 +C 2.67701 -1.09813 0.40424 +C 2.19317 0.12678 0.15680 +C 2.97558 1.30919 0.07898 +C 2.53015 2.58339 -0.17095 +O 3.61434 3.41154 -0.15636 +C 4.65696 2.57325 0.10467 +N 4.33511 1.30762 0.25443 +H 2.02080 -1.96017 0.44992 +H 3.73881 -1.26253 0.56592 +H 1.12122 0.22763 0.00342 +H 1.57305 3.04411 -0.36391 +H 5.63727 3.02466 0.16280 + +10 +-1178.4 +C 0.96612 -0.02707 -0.00176 +C 2.16626 -0.00728 0.00030 +C 3.58602 0.01494 0.00298 +C 4.41172 1.10855 0.00082 +O 5.69811 0.65228 0.00518 +C 5.55801 -0.70436 0.00975 +N 4.31786 -1.14133 0.00864 +H -0.09838 -0.05381 -0.00343 +H 4.27457 2.17929 -0.00321 +H 6.47036 -1.28370 0.01384 + +18 +-1782.79 +C -0.88035 0.01942 -1.15638 +C -0.60976 1.05629 -0.02417 +C -1.16993 -0.02756 0.94246 +C -0.60030 -1.05784 -0.07129 +N 0.84478 -1.21465 0.20711 +C 1.62760 -0.01323 -0.10607 +C 0.88027 1.28130 0.21929 +H -1.91926 0.02233 -1.51206 +H -0.23406 0.04406 -2.03806 +H -1.19200 1.98085 -0.06835 +H -0.77006 -0.04382 1.96107 +H -2.26543 -0.03362 1.00998 +H -1.14749 -1.99892 -0.15782 +H 1.03598 -1.49885 1.16790 +H 1.87892 -0.03404 -1.17372 +H 2.58672 -0.04012 0.42318 +H 1.25499 2.09163 -0.41564 +H 1.04895 1.57409 1.26208 + +18 +-1712.22 +C 0.58527 0.55613 0.35887 +C 1.88796 0.16404 -0.32263 +C 3.06685 1.01829 0.10548 +C 3.67514 0.68215 1.45146 +O 2.94971 1.33022 2.49123 +C 3.97553 1.54990 -0.98769 +N 3.05408 2.44097 -0.29527 +H -0.23135 -0.08092 0.00505 +H 0.32210 1.59571 0.13945 +H 0.65105 0.44554 1.44461 +H 1.74217 0.22864 -1.40822 +H 2.10665 -0.88931 -0.10831 +H 4.71497 1.02066 1.51623 +H 3.66610 -0.39646 1.63661 +H 2.43774 2.04732 2.07570 +H 3.73643 1.33955 -2.02358 +H 5.03101 1.69132 -0.78744 +H 3.56957 3.02719 0.36579 + +14 +-1426.77 +C 0.80281 0.50519 -0.11407 +C 2.09269 0.19951 0.08645 +C 3.28052 1.12440 0.01541 +C 3.95842 1.35397 1.35234 +O 3.43832 2.59831 1.84232 +N 3.02925 3.36465 0.72417 +C 2.94563 2.54827 -0.27060 +H 0.03577 -0.26019 -0.03187 +H 0.46400 1.51095 -0.34277 +H 2.33005 -0.83753 0.32393 +H 3.98470 0.74440 -0.73062 +H 5.04247 1.46645 1.23600 +H 3.76722 0.56623 2.08758 +H 2.64146 2.86005 -1.27994 + +12 +-1269.43 +C 1.00000 0.00000 0.00000 +C 2.19016 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 4.24713 -1.22205 0.64712 +O 4.54205 -0.84388 2.00045 +N 4.68889 0.56406 2.03320 +C 4.18108 1.01249 0.93536 +H -0.06632 -0.00095 0.00809 +H 4.02539 0.15841 -1.00879 +H 5.19496 -1.49257 0.16799 +H 3.59493 -2.10059 0.65022 +H 4.13319 2.08371 0.69284 + +14 +-1435.52 +C 0.97143 -0.03064 -0.13205 +C 2.43271 0.05789 0.16822 +C 3.18485 1.16323 0.10290 +C 4.62967 1.33793 0.37596 +O 4.87916 2.75205 0.25137 +N 3.68323 3.41474 -0.14663 +C 2.75687 2.51847 -0.22033 +H 0.74014 -1.01684 -0.54751 +H 0.65085 0.71234 -0.86837 +H 0.38752 0.09748 0.78417 +H 2.90811 -0.87547 0.46302 +H 5.24994 0.81718 -0.35945 +H 4.90158 1.02635 1.38841 +H 1.71457 2.73162 -0.49170 + +16 +-1572.63 +C 2.43877 -0.49738 -1.60146 +C 2.45495 0.04676 -0.17964 +C 3.35348 1.26719 -0.03770 +C 3.50416 1.72915 1.39522 +O 3.61876 3.15380 1.31576 +N 2.91799 3.57012 0.15827 +C 2.76661 2.52194 -0.57689 +H 1.81005 -1.39194 -1.65518 +H 3.44683 -0.77268 -1.92761 +H 2.03757 0.23745 -2.30591 +H 2.80663 -0.74584 0.49167 +H 1.42651 0.28919 0.11530 +H 4.32753 1.11337 -0.51492 +H 4.39990 1.31627 1.86828 +H 2.63423 1.48977 2.01717 +H 2.29297 2.55137 -1.56786 + +13 +-1321.07 +C 0.96757 -0.12960 -0.01083 +C 2.47672 0.04579 0.02597 +C 2.87695 1.47038 0.00824 +C 3.16893 2.32009 1.03852 +O 3.48020 3.52386 0.49806 +N 3.37849 3.41133 -0.88903 +N 3.01323 2.16269 -1.16392 +H 0.70732 -1.19299 -0.00098 +H 0.53830 0.31737 -0.91514 +H 0.49174 0.34516 0.85501 +H 2.92132 -0.46706 -0.83416 +H 2.87539 -0.43991 0.92375 +H 3.20258 2.25024 2.11412 + +11 +-1177.01 +C 2.69292 -1.10308 0.40680 +C 2.20356 0.11800 0.14788 +C 2.97141 1.30936 0.09274 +C 2.53325 2.57474 -0.16467 +O 3.61798 3.38906 -0.11356 +N 4.73544 2.60174 0.18060 +N 4.31836 1.34367 0.30128 +H 2.04176 -1.97063 0.43235 +H 3.75015 -1.26581 0.59862 +H 1.13483 0.20513 -0.03455 +H 1.58779 3.04336 -0.38423 + +9 +-1017.04 +C 0.96571 -0.04023 -0.00120 +C 2.16627 -0.00256 0.00046 +C 3.58306 0.03910 0.00244 +C 4.40349 1.12510 0.00063 +O 5.67751 0.65603 0.00382 +N 5.62208 -0.74252 0.00762 +N 4.33749 -1.09292 0.00670 +H -0.09846 -0.08288 -0.00266 +H 4.27895 2.19560 -0.00252 + +18 +-1716.29 +C 2.63195 -1.01711 -0.51844 +C 2.10883 0.35485 -0.12414 +C 3.21574 1.25817 0.32852 +N 3.75094 2.28403 -0.56948 +C 2.94154 2.72353 0.57525 +C 3.60624 3.44063 1.71297 +O 5.01339 3.22360 1.69329 +H 1.81059 -1.65447 -0.85883 +H 3.11457 -1.50910 0.33243 +H 3.36854 -0.94114 -1.32428 +H 1.38857 0.24065 0.69427 +H 1.56383 0.79097 -0.97029 +H 3.92628 0.76635 0.98544 +H 3.20909 2.33666 -1.43513 +H 1.95182 3.11065 0.36452 +H 3.21281 3.09117 2.67192 +H 3.42847 4.51727 1.63494 +H 5.21985 3.00820 0.76045 + +14 +-1435.28 +C 2.03309 -0.58123 -1.25504 +C 2.15655 0.31242 -0.26430 +C 3.30087 1.19635 -0.03500 +N 3.68472 2.11849 -1.10389 +C 3.06718 2.68027 0.10051 +C 3.97054 3.47825 0.95469 +O 3.67856 3.71457 2.12186 +H 1.14934 -1.20605 -1.33659 +H 2.81468 -0.71168 -1.99763 +H 1.34617 0.38145 0.46062 +H 4.11888 0.75791 0.52894 +H 3.00703 2.06890 -1.86715 +H 2.06159 3.06815 -0.00775 +H 4.89807 3.85830 0.49490 + +18 +-1763.23 +C -1.80559 0.77327 0.20479 +C -1.62097 -0.67653 -0.39809 +N -0.28530 -0.60096 0.21511 +C 0.91167 -1.03758 -0.46953 +C 1.90167 0.07500 -0.03077 +C 1.02406 1.25618 0.46994 +C -0.29414 0.87283 -0.15044 +H -2.47964 1.43301 -0.34675 +H -2.03889 0.81282 1.27598 +H -1.64845 -0.73683 -1.49220 +H -2.28190 -1.43770 0.02358 +H 1.24379 -2.02466 -0.13526 +H 0.80737 -1.05331 -1.56182 +H 2.56487 -0.26509 0.77281 +H 2.52256 0.38297 -0.88005 +H 0.97752 1.26997 1.56429 +H 1.40006 2.22056 0.11906 +H -0.21181 1.09410 -1.23297 + +21 +-2045.81 +C 2.11221 -1.33865 -0.09949 +C 1.80312 0.14746 -0.00720 +C 3.03158 1.00932 0.23207 +C 3.91882 0.63404 1.40761 +C 3.21196 0.77281 2.74597 +C 3.71104 1.61109 -0.98451 +C 2.89510 2.48809 -0.07933 +H 1.21926 -1.89207 -0.40988 +H 2.42561 -1.73985 0.86900 +H 2.90867 -1.53528 -0.82411 +H 1.07314 0.32077 0.79190 +H 1.31120 0.45152 -0.94026 +H 4.81274 1.27094 1.42403 +H 4.28564 -0.39096 1.28541 +H 2.86062 1.79831 2.90045 +H 3.89679 0.51995 3.56258 +H 2.34765 0.10608 2.81547 +H 3.31275 1.39204 -1.96874 +H 4.78744 1.73837 -0.97412 +H 3.42068 3.20331 0.54457 +H 1.94357 2.85570 -0.44888 + +16 +-1583.22 +C 1.05333 0.29751 -0.74496 +C 2.45431 0.88443 -0.81241 +C 2.65235 1.95526 0.21630 +N 3.18058 1.62508 1.53767 +C 4.04517 2.37315 0.61409 +C 4.30142 3.78109 0.99079 +O 4.70410 4.58539 0.15952 +H 0.92949 -0.48177 -1.50286 +H 0.29732 1.06924 -0.92180 +H 0.85885 -0.14340 0.23770 +H 2.61545 1.31629 -1.80728 +H 3.18945 0.07906 -0.69157 +H 1.88916 2.72533 0.17496 +H 3.46884 0.64585 1.58468 +H 4.89096 1.83837 0.19838 +H 4.12775 4.06177 2.04308 + +18 +-1714.18 +C 2.37017 -0.45673 -1.52132 +C 2.42923 0.06418 -0.09349 +C 3.33032 1.28946 0.00591 +N 2.72353 2.52010 -0.56287 +C 3.23518 3.29543 0.58527 +C 3.37457 1.98783 1.39211 +O 4.57578 1.81834 2.17524 +H 1.75018 -1.35731 -1.57164 +H 3.37039 -0.70931 -1.88871 +H 1.94211 0.28861 -2.19941 +H 2.82389 -0.72796 0.55342 +H 1.41471 0.28611 0.25849 +H 4.33371 1.09094 -0.39648 +H 1.70359 2.49511 -0.60649 +H 4.18191 3.80692 0.37755 +H 2.52794 4.02405 0.99232 +H 2.49216 1.78551 2.01292 +H 5.30640 2.02578 1.56671 + +14 +-1441.21 +C 1.01878 0.55315 1.11370 +C 1.96655 0.32615 0.19359 +C 3.17973 1.16368 0.02530 +N 2.86194 2.56173 -0.31858 +C 3.55119 3.13527 0.85065 +C 3.83285 1.70009 1.30992 +O 4.36005 1.21175 2.28993 +H 0.15871 -0.10714 1.18744 +H 1.06678 1.37332 1.82316 +H 1.86622 -0.52294 -0.47800 +H 3.90683 0.70533 -0.65435 +H 1.86179 2.76192 -0.34615 +H 4.44924 3.70874 0.60959 +H 2.90775 3.70166 1.52805 + +18 +-1719.81 +C 2.76794 -1.30251 -0.32717 +C 2.23216 -0.00079 0.25141 +C 3.26464 1.10890 0.23234 +N 4.43219 0.94318 1.13444 +C 3.49484 1.84516 -1.06471 +C 2.76390 2.53271 0.04966 +O 3.51667 3.53129 0.76091 +H 1.98492 -2.06684 -0.32738 +H 3.60945 -1.68178 0.25943 +H 3.11053 -1.16313 -1.35691 +H 1.89820 -0.16825 1.28320 +H 1.34179 0.29460 -0.31988 +H 4.11476 0.68149 2.06900 +H 5.01438 0.16943 0.81235 +H 2.91915 1.55985 -1.93799 +H 4.49578 2.18779 -1.30082 +H 1.70072 2.70389 -0.07837 +H 4.29337 3.09232 1.16514 + +16 +-1589.06 +C 2.53071 -0.53383 -1.51761 +C 2.43046 0.06802 -0.12433 +C 3.40852 1.22257 0.04189 +N 2.98415 2.46731 -0.64086 +C 3.07738 3.30014 0.57213 +C 3.29284 2.00396 1.35962 +O 3.34324 1.71689 2.53637 +H 1.85096 -1.38634 -1.61298 +H 3.54831 -0.88323 -1.72160 +H 2.26714 0.19859 -2.28740 +H 2.66108 -0.71164 0.61128 +H 1.39855 0.38769 0.06518 +H 4.44745 0.94325 -0.17256 +H 2.04127 2.42989 -1.03126 +H 3.93562 3.97610 0.59142 +H 2.16209 3.83719 0.83032 + +14 +-1482.75 +C 0.97611 -0.10062 -0.00248 +C 2.48489 0.07680 0.01152 +C 2.86127 1.51136 -0.00014 +N 3.09937 2.31271 1.01901 +C 3.39446 3.51354 0.42615 +C 3.32298 3.39082 -0.93788 +O 2.98028 2.10547 -1.22787 +H 0.71854 -1.16421 0.01284 +H 0.53347 0.34396 -0.90029 +H 0.51369 0.37434 0.86951 +H 2.92429 -0.43066 -0.85478 +H 2.90047 -0.39922 0.90702 +H 3.63952 4.39110 1.00767 +H 3.47100 4.05371 -1.77704 + +12 +-1339.47 +C 2.88909 -1.10848 0.37131 +C 2.28860 0.06407 0.13111 +C 3.00923 1.28842 0.06415 +N 2.46726 2.47717 -0.17025 +C 3.50997 3.36663 -0.14806 +C 4.67662 2.69869 0.10126 +O 4.38183 1.38059 0.23896 +H 2.30857 -2.02424 0.41572 +H 3.96081 -1.18900 0.52839 +H 1.21593 0.11391 -0.02196 +H 3.36152 4.42376 -0.31100 +H 5.71409 2.97766 0.20514 + +10 +-1177.97 +C 1.00828 -0.03387 0.00190 +C 2.20804 0.02185 -0.00096 +C 3.62256 0.09041 -0.00439 +N 4.37211 1.17144 -0.00806 +C 5.64963 0.66930 -0.01024 +C 5.61369 -0.70337 -0.00773 +O 4.30611 -1.09045 -0.00394 +H -0.05553 -0.07932 0.00441 +H 6.51577 1.31610 -0.01344 +H 6.35174 -1.49157 -0.00810 + +13 +-1341.18 +C 0.96658 -0.10440 -0.00025 +C 2.47521 0.07455 0.00995 +C 2.84981 1.50575 -0.00159 +N 3.09592 2.31694 1.00366 +C 3.37699 3.48604 0.35642 +N 3.31704 3.43508 -0.97718 +O 2.96297 2.10546 -1.22377 +H 0.70992 -1.16846 0.01469 +H 0.52054 0.34053 -0.89648 +H 0.50587 0.36908 0.87359 +H 2.91204 -0.43238 -0.85828 +H 2.89303 -0.40261 0.90307 +H 3.63310 4.40286 0.86791 + +11 +-1196.17 +C 2.89156 -1.11007 0.38614 +C 2.29767 0.05486 0.09875 +C 3.00665 1.28704 0.07314 +N 2.47835 2.46812 -0.20287 +C 3.53639 3.32132 -0.10253 +N 4.69675 2.75330 0.21889 +O 4.36041 1.40654 0.33819 +H 2.31643 -2.03081 0.39583 +H 3.95018 -1.18656 0.61729 +H 1.23687 0.09016 -0.12706 +H 3.46182 4.38646 -0.26778 + +17 +-1652.72 +C 1.85450 0.16166 -0.76648 +N 1.80443 -0.02802 0.67454 +C 0.52650 0.04516 -0.04788 +C -0.34850 1.24168 0.17180 +C -1.73400 0.70445 -0.16451 +N -1.66066 -0.71117 0.20890 +C -0.33973 -1.17522 -0.23123 +H 2.18157 1.13765 -1.10152 +H 2.21797 -0.67437 -1.35020 +H 2.01018 -0.99145 0.94200 +H -0.30605 1.56364 1.21945 +H -0.08543 2.08763 -0.47115 +H -2.52228 1.22966 0.38168 +H -1.93318 0.79738 -1.23909 +H -2.39857 -1.24579 -0.24291 +H -0.37210 -1.46563 -1.28856 +H -0.01262 -2.03102 0.36775 + +9 +-1033.83 +C 0.99651 -0.02710 0.00193 +C 2.19561 0.02880 -0.00082 +C 3.60920 0.09834 -0.00408 +N 4.36650 1.16849 -0.00815 +C 5.61526 0.61362 -0.00970 +N 5.65819 -0.72289 -0.00681 +O 4.30017 -1.07503 -0.00300 +H -0.06805 -0.07284 0.00435 +H 6.52496 1.19823 -0.01294 + +18 +-1713.57 +C 1.94685 -0.63161 -1.34178 +C 2.41784 -0.10939 0.00811 +C 3.13798 1.21906 -0.11391 +N 4.42814 1.13929 -0.83505 +C 2.37255 2.48496 -0.56246 +O 2.97822 3.26355 0.50798 +C 3.36014 2.03055 1.18574 +H 1.38724 -1.56410 -1.21035 +H 2.78924 -0.83904 -2.00865 +H 1.29181 0.08989 -1.83979 +H 3.06651 -0.85506 0.48155 +H 1.54140 -0.00073 0.65795 +H 4.94700 2.02146 -0.81896 +H 4.33693 0.90064 -1.82198 +H 1.28422 2.44947 -0.44513 +H 2.61548 2.88703 -1.55065 +H 4.38065 2.07729 1.57849 +H 2.66948 1.81531 2.00839 + +13 +-1339.81 +C 0.97272 -0.06515 0.00062 +C 2.48688 0.07038 0.01663 +C 2.92351 1.48693 0.00684 +N 3.17084 2.17464 1.13059 +O 3.54122 3.43539 0.65329 +C 3.47488 3.36380 -0.70050 +N 3.10165 2.19348 -1.15587 +H 0.68545 -1.12133 0.00119 +H 0.54316 0.40439 -0.89098 +H 0.52372 0.41062 0.87919 +H 2.90460 -0.44210 -0.85785 +H 2.88812 -0.43864 0.90095 +H 3.73038 4.25714 -1.24934 + +11 +-1195.65 +C 2.77781 -1.08519 0.38383 +C 2.26761 0.12089 0.09585 +C 3.00050 1.34098 0.01269 +N 2.47461 2.54124 -0.27690 +O 3.57879 3.39447 -0.23647 +C 4.64764 2.61831 0.07223 +N 4.35635 1.35231 0.23671 +H 2.14138 -1.96261 0.42541 +H 3.83744 -1.21984 0.58309 +H 1.19997 0.19557 -0.09465 +H 5.60401 3.11127 0.14865 + +9 +-1033.13 +C 1.00452 -0.00045 0.00018 +C 2.20581 0.00172 0.00045 +C 3.62558 0.00098 0.00079 +N 4.32131 1.14119 0.00181 +O 5.64689 0.68329 0.00171 +C 5.57669 -0.67540 0.00065 +N 4.35574 -1.15171 -0.00001 +H -0.06032 -0.00180 -0.00029 +H 6.51452 -1.21011 0.00048 + +13 +-1346.72 +C 0.97993 -0.09066 -0.00110 +C 2.48943 0.08019 0.00982 +C 2.87157 1.50874 -0.00155 +N 3.12162 2.32020 1.00502 +N 3.42808 3.54480 0.44695 +C 3.34134 3.38496 -0.85163 +O 2.99301 2.12172 -1.22191 +H 0.71748 -1.15320 0.01356 +H 0.53673 0.35684 -0.89767 +H 0.52109 0.38536 0.87246 +H 2.92367 -0.42845 -0.85810 +H 2.90426 -0.39932 0.90324 +H 3.50619 4.10591 -1.63653 + +11 +-1202.77 +C 2.89581 -1.09808 0.41961 +C 2.29988 0.05880 0.10117 +C 3.01498 1.28299 0.01808 +N 2.49710 2.46561 -0.29022 +N 3.51336 3.39578 -0.26412 +C 4.59322 2.73250 0.05773 +O 4.37676 1.40740 0.25285 +H 2.31837 -2.01570 0.47407 +H 3.95837 -1.16713 0.63238 +H 1.23538 0.09134 -0.10547 +H 5.60102 3.09682 0.18299 + +9 +-1040.33 +C 1.00912 -0.04048 -0.00013 +C 2.20925 0.01920 0.00027 +C 3.62130 0.09174 0.00073 +N 4.38495 1.16070 0.00191 +N 5.68733 0.69494 0.00187 +C 5.60235 -0.61536 0.00067 +O 4.32138 -1.08011 -0.00012 +H -0.05509 -0.08892 -0.00047 +H 6.39673 -1.34613 0.00024 + +14 +-1436.41 +C 0.90130 0.07305 -0.09312 +C 2.23472 0.13161 -0.16799 +C 3.01349 1.37984 -0.03757 +N 4.30813 1.39486 -0.04196 +O 4.70436 2.74534 0.11966 +C 3.57398 3.56020 -0.20078 +C 2.37937 2.71400 0.14815 +H 0.39399 -0.88257 -0.19315 +H 0.27642 0.94351 0.07262 +H 2.82427 -0.76743 -0.32406 +H 3.60981 3.79742 -1.26983 +H 3.60928 4.49073 0.37225 +H 1.52839 2.90088 -0.50864 +H 2.09125 2.82854 1.19735 + +12 +-1274.45 +C 1.05804 -0.04801 -0.00940 +C 2.25746 0.01800 -0.01479 +C 3.68348 0.09901 -0.02016 +N 4.32485 -1.01440 -0.08864 +O 5.69974 -0.65881 -0.05845 +C 5.78412 0.74377 -0.35731 +C 4.47094 1.33253 0.09341 +H -0.00484 -0.12126 -0.00427 +H 5.93216 0.85600 -1.43715 +H 6.63856 1.18263 0.16536 +H 4.11329 2.14240 -0.54410 +H 4.49641 1.64918 1.13985 + +15 +-1518.02 +C 0.94237 -1.14875 0.88792 +C 1.17961 -0.35160 -0.35801 +C 0.95485 1.12584 -0.43222 +C -0.25315 1.55974 0.39431 +N -1.43123 0.71804 0.14859 +C -1.19155 -0.51772 -0.12415 +N -0.00229 -1.21705 -0.23867 +H 1.49295 -2.06986 1.02353 +H 0.54602 -0.69499 1.78492 +H 1.90437 -0.71294 -1.07562 +H 1.85036 1.65923 -0.09600 +H 0.79074 1.39749 -1.48225 +H -0.02088 1.54588 1.46555 +H -0.50385 2.59598 0.14173 +H -2.04675 -1.17916 -0.34222 + +16 +-1577.48 +C 2.72873 -0.50112 1.39100 +C 2.49157 0.10050 0.01894 +C 3.01858 1.50152 -0.04146 +N 4.18045 1.79566 -0.52755 +O 4.34005 3.19585 -0.37292 +C 3.04242 3.74914 -0.13063 +C 2.27102 2.64420 0.53840 +H 2.36228 -1.53160 1.42409 +H 2.21095 0.07050 2.16812 +H 3.79544 -0.50745 1.63823 +H 1.42132 0.11481 -0.21079 +H 2.99247 -0.50277 -0.74579 +H 2.60161 4.03238 -1.09276 +H 3.12808 4.63977 0.49836 +H 1.21079 2.64108 0.28202 +H 2.40416 2.64402 1.62370 + +12 +-1237.84 +C 0.96990 0.14434 -0.29950 +C 2.29274 0.15695 -0.09461 +C 3.11048 1.37392 -0.10921 +N 4.38144 1.43994 0.08135 +O 4.70790 2.80557 -0.02726 +C 3.48031 3.47651 -0.29714 +O 2.44396 2.52053 -0.34714 +H 0.41886 -0.79041 -0.27627 +H 0.40474 1.05061 -0.49354 +H 2.83558 -0.76245 0.09748 +H 3.55320 3.99636 -1.25719 +H 3.27946 4.20135 0.49753 + +10 +-1072.55 +C 1.11565 0.02560 0.07174 +C 2.31366 0.03459 -0.01104 +C 3.73535 0.04766 -0.11374 +N 4.38043 -1.05951 -0.03541 +O 5.73244 -0.68065 -0.18069 +C 5.72180 0.73966 -0.35923 +O 4.39034 1.20619 -0.29880 +H 0.05236 0.01070 0.14182 +H 6.15502 0.98286 -1.33437 +H 6.31701 1.20653 0.43158 + +14 +-1380.68 +C 1.01558 0.01839 -0.02038 +C 2.52815 0.11884 0.01945 +C 2.95434 1.54585 0.00394 +N 3.16131 2.27752 1.04536 +O 3.52226 3.54268 0.54315 +C 3.48027 3.42422 -0.87705 +O 3.10183 2.10567 -1.20940 +H 0.70125 -1.02976 -0.00486 +H 0.61358 0.48382 -0.92695 +H 0.56455 0.52469 0.84010 +H 2.96889 -0.39795 -0.83938 +H 2.91537 -0.35711 0.92634 +H 4.46988 3.64245 -1.28969 +H 2.75040 4.13314 -1.27946 + +18 +-1713.86 +C 1.35279 -0.07265 1.15925 +C 2.27003 0.17849 -0.02821 +C 3.31522 1.19648 0.29610 +O 3.60954 2.10918 -0.77086 +C 2.96776 2.66145 0.38858 +C 3.81163 3.58266 1.20126 +N 3.39332 4.95866 0.95118 +H 0.62930 -0.85841 0.92307 +H 0.79755 0.83328 1.42156 +H 1.92450 -0.38161 2.03963 +H 1.66739 0.49385 -0.88889 +H 2.76308 -0.75993 -0.31074 +H 4.13526 0.80607 0.88217 +H 1.92570 2.94705 0.32847 +H 4.87427 3.47240 0.95967 +H 3.68380 3.35628 2.26432 +H 3.54083 5.16687 -0.03738 +H 4.00639 5.59025 1.46526 + +12 +-1301.46 +C 1.85330 -0.46599 -1.16349 +C 2.19183 0.21101 -0.05858 +C 3.29872 1.16865 0.05885 +O 3.67957 2.04819 -1.01147 +C 2.97131 2.64527 0.08419 +C 3.76556 3.52183 0.88887 +N 4.39258 4.22710 1.56457 +H 1.02219 -1.16402 -1.16142 +H 2.40106 -0.33621 -2.09269 +H 1.61153 0.03468 0.84567 +H 4.10641 0.81364 0.69335 +H 1.95267 2.95822 -0.10670 + +10 +-1143.43 +C 1.00972 -0.05471 -0.12169 +C 2.20221 0.04459 -0.02398 +C 3.62303 0.16409 0.09644 +O 4.33740 -0.53115 -0.93530 +C 4.39512 0.90354 -0.96590 +C 5.67637 1.44686 -0.63899 +N 6.70406 1.90892 -0.36188 +H -0.04813 -0.15006 -0.20896 +H 4.03389 0.11481 1.09898 +H 3.84575 1.40325 -1.75349 + +14 +-1449.59 +C 1.03097 0.21679 0.15024 +C 2.50284 0.02509 -0.17669 +C 3.27852 1.28574 0.03160 +O 3.68303 1.52200 1.38402 +C 4.73166 1.24133 0.43851 +C 5.57728 2.36052 0.15182 +N 6.27036 3.25493 -0.10609 +H 0.47816 -0.71237 -0.01856 +H 0.58804 0.99786 -0.47653 +H 0.89688 0.51106 1.19640 +H 2.60429 -0.28427 -1.22295 +H 2.90566 -0.78778 0.43907 +H 2.91503 2.12307 -0.55084 +H 5.21889 0.27775 0.51459 + +18 +-1714.67 +C 2.43993 -0.49357 -1.51650 +C 2.33381 0.10067 -0.12123 +C 3.50890 1.03280 0.15964 +O 3.42041 2.25199 -0.63139 +C 3.06960 3.02002 0.55022 +C 3.41949 1.84317 1.47269 +N 4.76527 2.03846 2.03818 +H 1.60789 -1.17980 -1.70225 +H 3.37561 -1.04948 -1.63635 +H 2.41441 0.28872 -2.28193 +H 2.32847 -0.71206 0.61404 +H 1.38020 0.63232 -0.02306 +H 4.47204 0.53205 -0.00473 +H 3.67396 3.92762 0.64128 +H 2.00954 3.29376 0.53326 +H 2.65082 1.55102 2.19100 +H 5.45034 2.36445 1.35256 +H 5.16500 1.19398 2.44583 + +18 +-1719.6 +C 2.99788 -1.21021 -0.48590 +C 2.38672 0.01813 0.16948 +C 3.34999 1.16931 0.21140 +O 4.52682 0.94287 1.01061 +C 3.54962 2.03454 -1.00132 +C 2.83164 2.59107 0.19667 +N 3.49679 3.61966 1.00408 +H 2.27244 -2.02950 -0.50964 +H 3.88105 -1.55387 0.06272 +H 3.30534 -0.99525 -1.51480 +H 2.07938 -0.22964 1.19172 +H 1.47730 0.29581 -0.37675 +H 4.29034 0.84778 1.94887 +H 2.96222 1.82937 -1.88854 +H 4.55335 2.38183 -1.21711 +H 1.75916 2.73501 0.08798 +H 4.49140 3.39455 1.07880 +H 3.14270 3.60971 1.95885 + +15 +-1497.58 +C 0.86684 -1.17015 0.85614 +C 1.19576 -0.32723 -0.35466 +C 1.01341 1.14419 -0.44012 +C -0.20330 1.61120 0.31453 +C -1.30370 0.61290 0.15681 +N -1.15872 -0.64828 -0.11130 +N 0.04614 -1.21825 -0.35874 +H 1.46284 -2.05670 1.03634 +H 0.45523 -0.72006 1.74928 +H 2.02940 -0.65516 -0.96676 +H 1.90605 1.65832 -0.06752 +H 0.91160 1.41754 -1.49787 +H 0.00072 1.71104 1.38632 +H -0.54193 2.58658 -0.04806 +H -2.32570 0.97327 0.36110 + +18 +-1711.42 +C 2.17698 -0.55605 -1.43869 +C 2.47618 -0.03260 -0.04188 +C 3.26401 1.27544 -0.08994 +O 4.55092 1.04180 -0.72251 +C 2.48378 2.52746 -0.57760 +N 3.05934 3.29985 0.54551 +C 3.32257 2.03397 1.26595 +H 1.59951 -1.48396 -1.37899 +H 3.09818 -0.76667 -1.99108 +H 1.59666 0.16918 -2.01761 +H 3.04307 -0.78837 0.51499 +H 1.52782 0.10817 0.49107 +H 4.99496 1.90580 -0.70697 +H 1.39108 2.44351 -0.53201 +H 2.76051 2.90128 -1.56841 +H 3.90318 3.81689 0.30041 +H 4.28623 2.00424 1.78401 +H 2.53664 1.77247 1.98453 + +12 +-1231.26 +C 1.70789 -0.44448 -1.21639 +C 2.16382 0.20818 -0.13759 +C 3.23449 1.26414 -0.10052 +O 3.66887 1.62947 -1.39539 +C 3.42157 2.94918 -1.41139 +N 2.90089 3.49103 -0.37153 +O 2.71932 2.43342 0.54322 +H 0.92312 -1.18949 -1.12406 +H 2.09796 -0.25189 -2.21154 +H 1.72940 -0.03038 0.83111 +H 4.09244 0.90046 0.47561 +H 3.70241 3.45083 -2.34540 + +10 +-1070.27 +C 1.00000 0.00000 0.00000 +C 2.19016 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +O 4.11710 -1.11876 -0.72433 +C 4.79765 -0.53731 -1.72522 +N 4.87223 0.74256 -1.75646 +O 4.13535 1.18173 -0.63590 +H -0.06580 0.00374 -0.00659 +H 4.03588 -0.03846 1.01786 +H 5.24250 -1.24219 -2.43866 + +14 +-1379.81 +C 1.02381 0.22757 -0.09344 +C 2.52799 0.09121 0.08157 +C 3.24578 1.43657 0.02305 +O 2.83161 2.27400 1.08624 +C 3.98506 2.49364 1.73813 +N 5.05425 1.94931 1.28825 +O 4.65425 1.22325 0.14996 +H 0.55028 -0.75882 -0.06976 +H 0.78297 0.69674 -1.05241 +H 0.58366 0.83149 0.70592 +H 2.93261 -0.57486 -0.68973 +H 2.72924 -0.39319 1.04537 +H 3.05485 1.94349 -0.92942 +H 3.89146 3.13903 2.62043 + +16 +-1569.88 +C 0.95448 -0.16940 -0.15889 +C 2.42991 0.07226 -0.10764 +C 3.05791 1.24736 0.08217 +C 2.43246 2.59474 0.26991 +C 4.54934 1.20512 0.10179 +N 5.28701 2.25410 0.27945 +O 6.63457 1.87543 0.24486 +H 0.68371 -0.93468 0.57584 +H 0.67496 -0.53745 -1.15106 +H 0.35574 0.71792 0.05485 +H 3.02031 -0.83417 -0.23871 +H 1.34401 2.57966 0.18200 +H 2.80270 3.29631 -0.48563 +H 2.67606 2.99230 1.26075 +H 5.01143 0.21149 -0.04436 +H 7.09243 2.72500 0.38637 + +16 +-1620.12 +C 0.84346 -0.13328 0.18214 +C 2.33109 0.01377 0.22953 +C 3.05370 1.13094 0.01116 +C 2.52382 2.49994 -0.29477 +C 4.54300 1.07648 0.12413 +N 5.13627 -0.02479 -0.40996 +O 5.20216 1.99782 0.58731 +H 0.57675 -0.91833 -0.53296 +H 0.31950 0.77634 -0.11489 +H 0.47122 -0.43107 1.16721 +H 2.84779 -0.90511 0.50324 +H 1.44120 2.52338 -0.43662 +H 2.97686 2.88310 -1.21528 +H 2.76107 3.19263 0.52011 +H 4.62730 -0.71239 -0.94636 +H 6.14717 -0.04411 -0.42582 + +16 +-1571.09 +C 0.84827 0.11736 -0.01254 +C 2.33480 -0.00737 -0.12282 +C 3.17869 0.99987 0.14831 +C 4.66853 0.92616 0.06914 +C 5.33498 -0.25748 -0.60088 +N 5.33282 1.90790 0.61597 +O 6.71573 1.71888 0.51825 +H 0.46766 -0.60755 0.71287 +H 0.38565 -0.08965 -0.98186 +H 0.53805 1.11642 0.30778 +H 2.69823 -0.98443 -0.42490 +H 2.80071 1.96250 0.48253 +H 4.67089 -0.75164 -1.31260 +H 5.64430 -0.97427 0.16468 +H 6.21354 0.06665 -1.16599 +H 7.06567 2.51277 0.96316 + +16 +-1563.58 +C 0.75035 0.13042 0.00855 +C 2.21978 -0.02057 0.24030 +C 3.13688 0.87785 -0.15272 +C 4.61064 0.73400 0.08980 +C 5.31172 0.65523 -1.24040 +N 6.10357 1.60000 -1.63526 +O 6.62211 1.26149 -2.88962 +H 0.37838 -0.71354 -0.57963 +H 0.50825 1.05375 -0.52628 +H 0.22252 0.14174 0.96722 +H 2.53024 -0.92017 0.76707 +H 2.82051 1.78240 -0.67127 +H 4.84347 -0.17701 0.64949 +H 4.97793 1.59497 0.65727 +H 5.12636 -0.24410 -1.85541 +H 7.20201 2.02062 -3.08877 + +16 +-1617.73 +C 0.76069 -0.05139 0.07803 +C 2.24765 -0.05236 0.23031 +C 3.04024 0.95050 -0.17965 +C 4.53419 0.96111 -0.03556 +C 5.17298 1.03589 -1.41201 +N 5.57960 -0.15925 -1.93345 +O 5.30516 2.07723 -2.04650 +H 0.44653 -0.91877 -0.51073 +H 0.39596 0.85081 -0.42318 +H 0.28547 -0.11220 1.06177 +H 2.67942 -0.92939 0.70719 +H 2.60259 1.82983 -0.65155 +H 4.90015 0.07532 0.49596 +H 4.85228 1.83688 0.54027 +H 5.22165 -1.03270 -1.57185 +H 5.90953 -0.14245 -2.88964 + +16 +-1566.16 +C 0.97188 0.03282 -0.24335 +C 2.44815 -0.03468 -0.02362 +C 3.14230 -1.17816 0.08979 +C 3.21159 1.25105 0.03442 +C 2.69652 2.32512 0.96913 +N 4.26991 1.40369 -0.71161 +O 4.84348 2.66869 -0.54050 +H 0.73758 0.71401 -1.06841 +H 0.45791 0.38575 0.65602 +H 0.55717 -0.94808 -0.49987 +H 2.65245 -2.14439 0.03727 +H 4.21962 -1.17580 0.22696 +H 1.89901 1.94822 1.61383 +H 2.31164 3.16271 0.38079 +H 3.50784 2.67579 1.61388 +H 5.60369 2.63439 -1.15034 + +18 +-1774.75 +C -0.89501 -0.01419 -1.11460 +C -0.59461 1.06232 -0.03624 +C -1.16317 -0.00823 0.92739 +N -0.66736 -1.04084 -0.04043 +C 0.78592 -1.23177 0.18397 +C 1.65327 0.01035 -0.07969 +C 0.89322 1.30247 0.21380 +H -1.92855 -0.00180 -1.48495 +H -0.23544 -0.06134 -1.98720 +H -1.17771 1.98583 -0.09917 +H -0.74291 -0.04399 1.93814 +H -2.25677 0.00559 1.02164 +H 0.94241 -1.57808 1.21364 +H 1.13310 -2.04757 -0.46106 +H 1.94644 0.01196 -1.13745 +H 2.58394 -0.03196 0.49586 +H 1.26891 2.10678 -0.42844 +H 1.05381 1.61577 1.25202 + +16 +-1563.71 +C 0.85902 0.09658 0.21859 +C 2.31020 -0.26336 0.04949 +C 2.72643 -1.54001 0.08592 +C 3.27334 0.88575 -0.12058 +C 3.02733 1.57144 -1.44076 +N 2.61149 2.79639 -1.48652 +O 2.47707 3.17977 -2.82536 +H 0.73387 0.79163 1.05550 +H 0.23974 -0.78369 0.42359 +H 0.47034 0.56946 -0.68936 +H 2.02947 -2.36103 0.22768 +H 3.77503 -1.80282 -0.01467 +H 4.31211 0.53740 -0.12357 +H 3.16127 1.59924 0.70267 +H 3.22477 0.98726 -2.35739 +H 2.17032 4.10286 -2.74870 + +16 +-1618.54 +C 0.66978 -0.79691 1.07815 +C 1.96494 -0.84356 0.31449 +C 2.42488 -1.98446 -0.22626 +C 2.73605 0.45435 0.22338 +C 1.97863 1.51472 -0.56418 +N 1.76370 1.22845 -1.88237 +O 1.59948 2.57581 -0.07975 +H 0.84175 -0.43402 2.09654 +H 0.20210 -1.78456 1.15179 +H -0.04448 -0.12950 0.58561 +H 1.87358 -2.91680 -0.13953 +H 3.37194 -2.02487 -0.75661 +H 3.71206 0.31229 -0.25625 +H 2.93098 0.83938 1.23106 +H 1.83287 0.27827 -2.22135 +H 1.18815 1.87980 -2.39957 + +16 +-1559.93 +C 1.02731 0.05732 0.23167 +C 2.44415 0.26109 -0.29902 +C 2.73173 -0.30477 -1.66956 +C 1.86688 -0.90651 -2.49852 +C 2.71446 1.74922 -0.35484 +N 3.52232 2.30966 0.48872 +O 3.55006 3.68716 0.23958 +H 0.92678 0.49449 1.23195 +H 0.78071 -1.00714 0.30685 +H 0.27966 0.54296 -0.40641 +H 3.14622 -0.19627 0.40903 +H 3.76797 -0.21467 -1.99931 +H 0.82009 -1.04969 -2.25173 +H 2.19878 -1.28257 -3.46246 +H 2.16524 2.33923 -1.11171 +H 4.14255 4.01457 0.94255 + +16 +-1614.9 +C 0.97279 -0.07298 -0.00226 +C 2.48853 0.04777 -0.12259 +C 2.97173 -0.59224 -1.40170 +C 3.80733 -1.63811 -1.46036 +C 2.91290 1.51895 -0.13260 +N 4.17984 1.75696 0.32467 +O 2.21683 2.44256 -0.54062 +H 0.61597 0.43381 0.90199 +H 0.66672 -1.12381 0.05744 +H 0.45605 0.38071 -0.85704 +H 2.94373 -0.43479 0.75085 +H 2.60489 -0.15887 -2.33311 +H 4.19819 -2.11354 -0.56672 +H 4.10995 -2.04972 -2.41925 +H 4.85035 1.00906 0.43371 +H 4.52322 2.70451 0.24475 + +16 +-1570.47 +C 1.01903 0.02876 -0.13977 +C 2.51995 -0.05055 -0.01496 +C 3.06259 -1.45126 -0.08276 +C 3.23815 1.07695 0.14116 +C 4.70934 1.15629 0.27032 +N 5.30842 2.29393 0.42277 +O 6.68775 2.07272 0.51571 +H 0.65039 1.05895 -0.09144 +H 0.54113 -0.53310 0.66957 +H 0.69563 -0.39482 -1.09638 +H 2.61186 -2.06602 0.70361 +H 4.14459 -1.51272 0.04214 +H 2.81886 -1.90051 -1.05130 +H 2.74706 2.04617 0.18003 +H 5.27738 0.21419 0.23051 +H 7.03611 2.97707 0.62638 + +16 +-1621.62 +C 0.97375 0.03602 -0.08634 +C 2.47172 -0.08354 0.00901 +C 2.98934 -1.48889 -0.13691 +C 3.22962 1.01037 0.21710 +C 4.71309 1.03803 0.25720 +N 5.21336 2.10437 0.93909 +O 5.44264 0.21478 -0.27114 +H 0.63228 1.07307 0.00172 +H 0.49395 -0.54027 0.71182 +H 0.62430 -0.34691 -1.05113 +H 2.35747 -2.18401 0.42794 +H 4.00240 -1.62110 0.24905 +H 2.97177 -1.79041 -1.18912 +H 2.75349 1.97892 0.32855 +H 4.64355 2.77380 1.43341 +H 6.21942 2.16741 1.01990 + +18 +-1706.44 +C 0.97446 -0.05889 -0.04209 +C 2.50514 -0.03105 0.05071 +C 2.96113 -0.77098 1.31372 +C 3.11487 -0.69852 -1.18816 +C 2.93913 1.42727 0.05100 +N 3.57884 1.96394 1.04041 +O 3.82849 3.30798 0.74248 +H 0.61960 0.45964 -0.94014 +H 0.51868 0.43951 0.82060 +H 0.59676 -1.08728 -0.07698 +H 2.54267 -0.31300 2.21741 +H 4.05254 -0.75425 1.41251 +H 2.64406 -1.81938 1.29458 +H 2.80084 -0.19381 -2.10882 +H 2.81445 -1.74929 -1.26223 +H 4.20967 -0.66104 -1.15609 +H 2.67550 2.02313 -0.84312 +H 4.30284 3.61328 1.53862 + +18 +-1759.32 +C 1.03286 -0.00758 -0.12922 +C 2.56352 -0.06969 -0.02102 +C 2.94120 -0.76365 1.29861 +C 3.14058 -0.87974 -1.19118 +C 3.14483 1.35179 -0.03444 +N 2.89426 2.09994 -1.14651 +O 3.80519 1.83339 0.88075 +H 0.70867 0.41508 -1.08630 +H 0.60831 0.61921 0.66339 +H 0.58881 -1.00590 -0.04430 +H 2.54929 -0.21426 2.16268 +H 4.02931 -0.82666 1.41703 +H 2.54111 -1.78328 1.34192 +H 2.83997 -0.46690 -2.16013 +H 2.80013 -1.92086 -1.15831 +H 4.23628 -0.88186 -1.16455 +H 2.36030 1.77201 -1.93716 +H 3.27128 3.03867 -1.16906 + +18 +-1710.3 +C 0.95176 -0.10295 -0.20029 +C 2.46070 0.03259 -0.03191 +C 3.22572 -0.82963 -1.02950 +C 2.89156 1.49384 -0.12825 +C 2.68643 2.24166 -1.42709 +N 3.42935 2.03208 0.92724 +O 3.78208 3.36650 0.69831 +H 0.42195 0.55384 0.49816 +H 0.63280 -1.13244 -0.00594 +H 0.62771 0.16162 -1.21211 +H 2.71648 -0.31827 0.97666 +H 2.96354 -0.58741 -2.06471 +H 3.00741 -1.89085 -0.86943 +H 4.30618 -0.68534 -0.92029 +H 2.17689 1.62412 -2.16900 +H 3.65839 2.53845 -1.83174 +H 2.07890 3.13299 -1.24617 +H 4.16192 3.63156 1.55673 + +18 +-1706.45 +C 0.94968 -0.04433 0.03016 +C 2.47741 -0.02273 -0.06690 +C 2.93186 -0.83142 -1.28377 +C 3.02131 1.40844 -0.15888 +C 2.75459 2.17975 1.10558 +N 2.01947 3.24243 1.08701 +O 1.93483 3.75808 2.38534 +H 0.60424 0.45460 0.94053 +H 0.57803 -1.07397 0.05957 +H 0.48996 0.45697 -0.82826 +H 2.88026 -0.50363 0.83401 +H 2.55396 -0.39423 -2.21408 +H 2.57050 -1.86328 -1.22313 +H 4.02463 -0.86355 -1.34353 +H 2.58869 1.93958 -1.01380 +H 4.10864 1.38555 -0.29023 +H 3.21261 1.79924 2.03726 +H 1.37118 4.54425 2.26035 + +18 +-1748.95 +C -1.72829 0.56763 0.28780 +N -1.58442 -0.82397 -0.32126 +C -0.20911 -0.75650 0.21613 +C 1.03353 -1.14820 -0.53601 +C 2.00700 -0.04077 -0.06202 +C 1.10628 1.08372 0.51257 +C -0.23931 0.76168 -0.10377 +H -2.44613 1.20709 -0.23285 +H -1.94833 0.57176 1.36222 +H -1.62862 -0.82426 -1.34117 +H -0.15766 -1.03409 1.28158 +H 1.39522 -2.14455 -0.27110 +H 0.90223 -1.10275 -1.62302 +H 2.69046 -0.40864 0.71104 +H 2.61134 0.31676 -0.90245 +H 1.07573 1.03720 1.60703 +H 1.47173 2.07359 0.22313 +H -0.18669 1.03425 -1.17398 + +18 +-1760.86 +C 1.00675 -0.41151 0.47836 +C 2.23818 -0.49011 -0.42729 +C 1.99816 -1.52094 -1.53242 +C 2.57028 0.87543 -1.04796 +C 3.14391 1.87032 -0.05636 +N 3.31545 3.12483 -0.56762 +O 3.46119 1.61509 1.09678 +H 1.16711 0.27728 1.31331 +H 0.77631 -1.39454 0.90311 +H 0.12633 -0.06992 -0.07649 +H 3.08782 -0.83325 0.17615 +H 1.15668 -1.23063 -2.17117 +H 1.77609 -2.50491 -1.10579 +H 2.88478 -1.62593 -2.16682 +H 1.67661 1.31180 -1.50974 +H 3.32401 0.74843 -1.83446 +H 3.12316 3.36112 -1.53022 +H 3.71754 3.82691 0.03954 + +14 +-1457.69 +C 0.99370 -0.06505 -0.04776 +C 2.51808 -0.00645 -0.02622 +C 3.08721 -0.77868 -1.15187 +C 3.54915 -1.41382 -2.06087 +C 2.98902 1.44593 -0.04212 +N 2.75539 2.15737 -1.18576 +O 3.50155 1.99450 0.92996 +H 0.56977 0.52472 0.77243 +H 0.64050 -1.09690 0.05804 +H 0.58348 0.32954 -0.98467 +H 2.87317 -0.44841 0.91325 +H 3.96350 -1.98387 -2.86084 +H 2.54755 1.69421 -2.06039 +H 3.12727 3.09760 -1.22066 + +16 +-1564.76 +C 1.10225 -0.06574 -0.10927 +C 2.47004 0.57247 -0.03724 +C 3.67319 -0.34097 -0.23325 +C 4.05243 -0.95008 1.08454 +C 3.98995 -2.26010 1.36169 +N 2.53013 1.84447 0.23442 +O 3.85000 2.29858 0.30762 +H 0.32113 0.69875 -0.11077 +H 0.96189 -0.71823 0.75567 +H 1.02158 -0.65687 -1.02447 +H 4.52054 0.21319 -0.64684 +H 3.40895 -1.11013 -0.96751 +H 4.40670 -0.26173 1.85011 +H 3.64927 -2.98559 0.63023 +H 4.28595 -2.63291 2.33743 +H 3.73343 3.24380 0.51885 + +14 +-1407.66 +C 1.06062 -0.00013 -0.06230 +C 2.56588 0.11869 -0.00146 +C 3.36000 -1.17654 0.00226 +C 3.49007 -1.72392 -1.35651 +C 3.59987 -2.17449 -2.46484 +N 3.07457 1.31669 0.01643 +O 4.47114 1.28711 0.04812 +H 0.59249 0.98685 -0.01029 +H 0.70988 -0.60412 0.77882 +H 0.76920 -0.48296 -0.99873 +H 2.83245 -1.89412 0.64077 +H 4.34610 -1.02942 0.45211 +H 3.70239 -2.56928 -3.44903 +H 4.70157 2.23451 0.01308 + +14 +-1415.29 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.07374 -0.03236 -0.00079 +C 5.79409 -1.34059 -0.00575 +N 5.58485 1.15690 0.00131 +O 6.98506 1.09627 -0.00104 +H 0.60595 1.02086 0.01168 +H 0.60596 -0.52056 0.87825 +H 0.60596 -0.50032 -0.88993 +H 5.08883 -2.17631 0.00209 +H 6.43357 -1.40969 0.87867 +H 6.41635 -1.41160 -0.90223 +H 7.23325 2.04049 0.00087 + +14 +-1410.14 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.07816 0.00000 0.00000 +C 5.61694 1.40336 0.00301 +N 6.40101 1.82141 0.94553 +O 6.75458 3.14986 0.68243 +H 0.60601 1.02088 0.01167 +H 0.60592 -0.52050 0.87826 +H 0.60592 -0.50029 -0.88993 +H 5.45792 -0.49203 -0.90171 +H 5.47000 -0.54215 0.86686 +H 5.33103 2.05406 -0.84332 +H 7.31455 3.37349 1.44956 + +14 +-1464.74 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.07816 0.00000 0.00000 +C 5.66207 1.39261 -0.14110 +N 5.42181 2.02049 -1.33199 +O 6.35654 1.92853 0.71698 +H 0.60606 1.02091 0.01128 +H 0.60590 -0.52019 0.87843 +H 0.60595 -0.50058 -0.88978 +H 5.47028 -0.61560 -0.81755 +H 5.45997 -0.43177 0.93209 +H 4.68271 1.70951 -1.94823 +H 5.74388 2.97599 -1.41527 + +16 +-1568.04 +C 1.88397 -0.50737 -1.28212 +C 2.66915 -0.13409 -0.03431 +C 3.06043 1.31542 -0.04540 +C 4.33336 1.73514 -0.02352 +C 4.63787 3.17930 -0.02893 +N 5.85636 3.61298 -0.00270 +O 5.83990 5.01286 -0.01500 +H 1.60342 -1.56502 -1.24959 +H 2.47752 -0.34196 -2.18756 +H 0.96497 0.08292 -1.36399 +H 3.55234 -0.77909 0.04209 +H 2.05520 -0.32590 0.85299 +H 2.24428 2.03494 -0.06151 +H 5.17914 1.05784 -0.00091 +H 3.77547 3.86902 -0.05618 +H 6.79026 5.23168 0.00836 + +16 +-1619.98 +C 1.52451 -0.42779 -0.59046 +C 2.90273 -0.22922 0.02081 +C 3.18244 1.22050 0.28407 +C 4.19253 1.90299 -0.27745 +C 4.39871 3.33315 0.04755 +N 5.46453 3.89077 -0.58517 +O 3.69087 3.97329 0.81090 +H 1.33787 -1.49259 -0.76369 +H 1.43887 0.09166 -1.55096 +H 0.73806 -0.05107 0.07243 +H 3.65827 -0.65998 -0.64650 +H 2.96304 -0.77697 0.96806 +H 2.51826 1.72559 0.98545 +H 4.87410 1.43200 -0.97359 +H 6.07132 3.39233 -1.21812 +H 5.65349 4.86660 -0.39797 + +16 +-1566.5 +C 2.21599 -0.12472 1.43714 +C 2.61139 0.34812 0.04544 +C 2.96908 1.80749 0.02476 +C 2.11763 2.77664 -0.34452 +C 4.35262 2.21481 0.38763 +N 5.27847 1.37461 0.72146 +O 6.45795 2.07966 0.99069 +H 1.96633 -1.19055 1.41587 +H 1.33763 0.41833 1.80290 +H 3.02847 0.01731 2.15712 +H 1.77714 0.15731 -0.64131 +H 3.44729 -0.25480 -0.32823 +H 1.09761 2.54095 -0.63377 +H 2.40047 3.82471 -0.36659 +H 4.56306 3.29982 0.35277 +H 7.08174 1.36358 1.21303 + +18 +-1758.41 +C -1.72904 0.70080 0.31107 +C -1.75329 -0.72166 -0.35633 +C -0.28120 -0.80582 0.12352 +C 1.05535 -1.14126 -0.49576 +N 1.96929 -0.08963 0.01062 +C 1.09167 1.00196 0.50228 +C -0.24630 0.72196 -0.14211 +H -2.38114 1.44415 -0.15293 +H -1.88152 0.70698 1.39589 +H -1.88660 -0.72191 -1.44389 +H -2.44466 -1.43649 0.09569 +H -0.25766 -1.09683 1.18904 +H 1.40642 -2.13679 -0.20561 +H 1.02006 -1.09880 -1.59097 +H 2.50095 -0.45428 0.80081 +H 1.02625 0.96941 1.59679 +H 1.49447 1.97648 0.20994 +H -0.19106 1.01133 -1.20740 + +16 +-1617.24 +C 3.13653 -0.39808 1.37987 +C 2.91401 0.17080 -0.01409 +C 2.91648 1.67680 -0.01065 +C 1.78711 2.40491 -0.05004 +C 4.25314 2.33684 -0.06440 +N 4.36410 3.50112 0.62913 +O 5.21472 1.83479 -0.62974 +H 3.13705 -1.49193 1.34432 +H 2.34117 -0.08442 2.06398 +H 4.09451 -0.07265 1.79720 +H 1.95856 -0.20563 -0.40182 +H 3.68295 -0.21218 -0.69596 +H 0.81389 1.92298 -0.04542 +H 1.79374 3.48798 -0.11540 +H 3.63483 3.85054 1.23241 +H 5.27942 3.92777 0.67228 + +16 +-1565.37 +C 1.29649 -0.00733 1.43980 +C 1.65957 0.40844 0.02528 +C 2.59927 1.60810 0.03665 +C 2.02290 2.99425 0.02487 +C 0.72066 3.29302 0.11020 +N 3.87079 1.33150 0.06539 +O 4.67091 2.47921 0.08391 +H 0.63383 -0.87810 1.42236 +H 0.78661 0.79972 1.97533 +H 2.19175 -0.27068 2.01304 +H 0.76138 0.62548 -0.55978 +H 2.16364 -0.42382 -0.48087 +H 2.74343 3.80179 -0.05419 +H -0.06012 2.54864 0.20437 +H 0.40322 4.33192 0.09600 +H 5.57046 2.10286 0.10961 + +18 +-1706. +C 3.52412 -1.00801 -0.29366 +C 2.93098 0.01845 0.66331 +C 3.19739 1.46198 0.22006 +C 2.44382 2.44924 1.10722 +C 4.67286 1.77405 0.31610 +N 5.33805 2.14835 -0.72875 +O 6.66888 2.36892 -0.36040 +H 3.25959 -2.01971 0.02977 +H 4.61548 -0.94163 -0.32415 +H 3.14047 -0.86541 -1.30834 +H 3.33879 -0.15585 1.66749 +H 1.84873 -0.15080 0.72339 +H 2.87013 1.59815 -0.81722 +H 2.74900 2.35887 2.15590 +H 1.36398 2.28026 1.05001 +H 2.64226 3.48064 0.79561 +H 5.15223 1.67226 1.30651 +H 7.07667 2.63965 -1.20440 + +18 +-1759.89 +C 2.65271 -1.43326 0.08202 +C 2.44124 -0.16758 0.90403 +C 3.11633 1.06033 0.27506 +C 2.66436 2.33680 0.98655 +C 4.63686 0.97412 0.33946 +N 5.29435 1.81345 -0.51312 +O 5.26318 0.25314 1.10650 +H 2.12491 -2.27396 0.54342 +H 3.71171 -1.69940 0.01541 +H 2.26585 -1.30846 -0.93449 +H 2.81180 -0.33406 1.92271 +H 1.36157 0.00938 0.98319 +H 2.82132 1.12591 -0.78006 +H 2.94549 2.31887 2.04569 +H 1.57743 2.45447 0.92417 +H 3.12235 3.22622 0.54059 +H 4.82535 2.33599 -1.23851 +H 6.30504 1.76325 -0.52495 + +18 +-1708.82 +C 1.47309 0.17993 1.40782 +C 1.84666 0.59275 -0.00358 +C 3.03810 1.53133 0.01689 +C 2.75735 3.01910 0.13419 +C 2.64336 3.64680 -1.24324 +N 4.22411 1.00512 -0.07434 +O 5.22629 1.97913 -0.05657 +H 0.61545 -0.49969 1.39210 +H 1.21005 1.04988 2.01857 +H 2.30665 -0.33150 1.90093 +H 1.00231 1.09104 -0.49036 +H 2.09817 -0.29252 -0.59771 +H 3.54268 3.51123 0.71637 +H 1.81992 3.16024 0.68316 +H 3.57301 3.52962 -1.80943 +H 2.42643 4.71592 -1.15836 +H 1.84105 3.17983 -1.82358 +H 6.03877 1.44351 -0.12387 + +14 +-1409.25 +C 1.00097 -0.05405 0.00303 +C 2.52000 0.00000 0.00000 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +C 4.09753 3.73557 0.00000 +N 3.32592 4.76423 0.00000 +O 4.12807 5.91363 0.00000 +H 0.65747 -1.09341 0.00193 +H 0.58500 0.44245 -0.88059 +H 0.58872 0.43933 0.89013 +H 2.89559 -0.53273 -0.88085 +H 2.89921 -0.53415 0.87843 +H 5.19913 3.74918 0.00000 +H 3.47056 6.63160 0.00000 + +14 +-1462.2 +C 1.00100 -0.05423 0.00309 +C 2.52000 0.00000 0.00000 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +C 3.94528 3.81741 0.00000 +N 5.30243 3.89743 0.00000 +O 3.21866 4.79944 0.00000 +H 0.65766 -1.09366 0.00240 +H 0.58496 0.44184 -0.88073 +H 0.58869 0.43942 0.89000 +H 2.89564 -0.53272 -0.88084 +H 2.89931 -0.53410 0.87843 +H 5.88588 3.07337 0.00000 +H 5.72835 4.81297 0.00000 + +18 +-1709.71 +C 1.55986 -0.49080 -0.63508 +C 2.91295 -0.49224 0.05622 +C 3.66841 0.80926 -0.19018 +C 5.00826 0.77874 0.51723 +C 5.05140 1.18302 1.97141 +N 6.04226 0.35814 -0.14983 +O 7.19236 0.35186 0.64606 +H 1.04383 -1.44049 -0.46101 +H 1.67076 -0.35819 -1.71644 +H 0.92526 0.31551 -0.25302 +H 3.50472 -1.34036 -0.30807 +H 2.77088 -0.64833 1.13179 +H 3.09372 1.66954 0.17111 +H 3.83747 0.95429 -1.26398 +H 4.08026 1.56688 2.29409 +H 5.79968 1.96709 2.11556 +H 5.30691 0.31423 2.58369 +H 7.86885 0.01205 0.03126 + +18 +-1705.63 +C 1.37527 -0.82103 0.12579 +C 2.86166 -0.50310 0.17853 +C 3.11988 0.99372 -0.00887 +C 4.60673 1.33556 -0.03939 +C 5.26014 1.06138 1.28754 +N 6.22993 0.21003 1.38169 +O 6.64756 0.14559 2.71398 +H 1.20972 -1.88884 0.30262 +H 0.95553 -0.56989 -0.85311 +H 0.82582 -0.26098 0.88988 +H 3.37971 -1.07349 -0.60045 +H 3.25848 -0.83613 1.14387 +H 2.62618 1.55223 0.79575 +H 2.66755 1.32408 -0.95248 +H 4.72690 2.40576 -0.24244 +H 5.11926 0.78027 -0.83135 +H 4.87898 1.61399 2.16471 +H 7.37015 -0.50909 2.67415 + +18 +-1760.42 +C 1.16895 -0.51816 -0.04088 +C 2.67142 -0.28781 0.00019 +C 3.01026 1.20254 0.00030 +C 4.51919 1.43000 0.04476 +C 4.87530 2.90096 0.01659 +N 6.21708 3.14883 0.02932 +O 4.06685 3.81956 -0.01270 +H 0.95050 -1.59022 -0.05091 +H 0.72862 -0.07297 -0.93825 +H 0.68179 -0.07995 0.83539 +H 3.13358 -0.77408 -0.86740 +H 3.08459 -0.76440 0.89726 +H 2.53778 1.68910 0.86267 +H 2.59120 1.67540 -0.89663 +H 4.99635 0.94560 -0.81484 +H 4.93642 0.99423 0.96004 +H 6.91522 2.41928 0.04370 +H 6.51658 4.11517 0.00735 + +14 +-1512.19 +C 2.50501 0.26876 0.97335 +C 2.15593 -0.01195 -0.52357 +C 2.46306 1.40135 -0.75507 +C 2.58735 2.52827 -1.48264 +N 3.03572 3.48301 -0.56867 +C 3.16338 2.92442 0.70394 +C 2.79021 1.64001 0.54417 +H 3.36192 -0.24377 1.42309 +H 1.70015 0.20491 1.71476 +H 1.13078 -0.29164 -0.78886 +H 2.80280 -0.69601 -1.08503 +H 2.41976 2.78094 -2.52002 +H 3.23329 4.44833 -0.79573 +H 3.49250 3.51739 1.54563 + +12 +-1328.29 +C 1.12336 -0.10092 -0.37707 +C 2.34963 0.28289 0.01408 +C 3.59913 -0.53691 -0.14213 +C 4.38924 -0.06777 -1.28933 +N 4.99985 0.27316 -2.21780 +C 2.48940 1.59469 0.69530 +O 3.55431 1.96590 1.17163 +H 0.24289 0.51906 -0.23153 +H 0.96397 -1.05670 -0.86937 +H 3.33852 -1.59183 -0.29341 +H 4.19803 -0.50559 0.77520 +H 1.57546 2.20847 0.76455 + +14 +-1472.45 +C 1.35708 -0.58854 -0.18674 +C 2.65479 -0.29595 -0.04348 +C 3.16815 1.05211 -0.11298 +C 4.46797 1.34181 0.02879 +N 4.93415 2.62688 -0.04070 +C 6.24463 2.99609 0.09353 +O 6.62365 4.15835 0.02503 +H 1.01468 -1.61724 -0.12718 +H 0.60584 0.17444 -0.36531 +H 3.36081 -1.10489 0.13357 +H 2.44758 1.84777 -0.28905 +H 5.20745 0.56369 0.20532 +H 4.29047 3.39317 -0.20317 +H 6.93470 2.15467 0.26945 + +14 +-1467.36 +C 2.81143 -1.09664 0.40254 +C 2.24945 0.10046 0.18853 +C 2.89948 1.34166 -0.21609 +C 2.14671 2.44134 -0.37254 +N 4.25926 1.32413 -0.41849 +C 5.09357 2.32994 -0.81483 +O 6.30088 2.16800 -0.95395 +H 2.19094 -1.93762 0.70126 +H 3.86963 -1.30067 0.29785 +H 1.16971 0.16011 0.33186 +H 1.07326 2.42158 -0.20430 +H 2.54208 3.40529 -0.66618 +H 4.75597 0.45747 -0.26591 +H 4.61337 3.29833 -1.00705 + +16 +-1606.45 +C 1.16292 -1.91004 -0.56324 +C 1.64804 -1.01147 0.30302 +C 2.16174 0.34902 -0.09290 +C 3.62741 0.56150 0.30219 +N 4.53118 -0.31656 -0.41595 +C 5.00356 -0.00328 -1.66322 +O 4.79230 1.03801 -2.26666 +H 0.79307 -2.87173 -0.22088 +H 1.11546 -1.70570 -1.62899 +H 1.66305 -1.25509 1.36340 +H 1.54693 1.10281 0.41299 +H 2.03950 0.50914 -1.17100 +H 3.77501 0.37415 1.37145 +H 3.91113 1.60035 0.09925 +H 4.65728 -1.26095 -0.07569 +H 5.61799 -0.81658 -2.08416 + +16 +-1612.55 +C 0.92690 -0.38159 0.01611 +C 2.31428 0.11675 0.27461 +C 2.77626 1.38026 0.20906 +C 1.93151 2.58007 -0.13139 +N 4.11596 1.58082 0.48084 +C 4.82043 2.75276 0.47276 +O 6.01684 2.80809 0.73189 +H 0.96391 -1.19685 -0.71383 +H 0.24825 0.37591 -0.37826 +H 0.49815 -0.77613 0.94255 +H 3.00583 -0.68202 0.54167 +H 0.87726 2.34267 -0.28601 +H 2.29302 3.05189 -1.05136 +H 1.96825 3.31504 0.68016 +H 4.69007 0.77903 0.71766 +H 4.23801 3.64900 0.21475 + +18 +-1723.84 +C 1.11187 -0.74421 0.02460 +C 2.50337 -0.20711 -0.09501 +C 2.91254 1.07467 0.00898 +C 1.99806 2.25582 0.21020 +N 2.24576 2.86394 1.51511 +C 4.37990 1.41857 -0.13322 +O 4.88743 1.92389 1.09268 +H 1.11753 -1.62740 0.67104 +H 0.74308 -1.04595 -0.95949 +H 0.40733 -0.03284 0.46038 +H 3.25666 -0.97688 -0.26728 +H 0.94050 1.99393 0.12854 +H 2.19087 2.99654 -0.57432 +H 1.93467 2.20539 2.23261 +H 1.63472 3.67530 1.61397 +H 4.52005 2.17668 -0.91048 +H 4.98374 0.54920 -0.41098 +H 4.16189 2.45937 1.47988 + +18 +-1725. +C 1.96059 0.64860 -2.84305 +C 3.24925 0.65907 -2.08345 +C 3.40342 1.25107 -0.88635 +C 4.64091 1.31643 -0.02881 +N 5.78224 0.55308 -0.55843 +C 5.09166 2.77685 0.20117 +O 6.29688 2.79729 0.96985 +H 2.09201 1.15126 -3.80596 +H 1.15454 1.15320 -2.30089 +H 1.64917 -0.38318 -3.03258 +H 4.07714 0.14647 -2.56520 +H 2.53762 1.74784 -0.44670 +H 4.40379 0.87723 0.94798 +H 6.00700 0.90329 -1.48945 +H 5.48954 -0.41655 -0.67806 +H 4.33074 3.34519 0.74537 +H 5.29080 3.28751 -0.74767 +H 6.77725 1.99058 0.68774 + +16 +-1608.25 +C 0.68472 -0.01941 0.21838 +C 2.17876 -0.05695 0.21125 +C 2.95172 0.99553 -0.10071 +C 4.44665 0.98144 -0.09358 +N 4.88927 1.18982 -1.44754 +C 6.14493 1.66517 -1.71582 +O 6.96593 2.02654 -0.88564 +H 0.28988 -0.77368 -0.46903 +H 0.29372 0.95685 -0.08599 +H 0.31095 -0.23908 1.22305 +H 2.63692 -1.00485 0.48577 +H 2.48835 1.94603 -0.35770 +H 4.85250 0.02299 0.24794 +H 4.83506 1.77110 0.55779 +H 4.35738 0.77580 -2.20145 +H 6.34963 1.69197 -2.79902 + +18 +-1724.16 +C 3.09631 -1.43204 1.35856 +C 3.01229 0.07236 1.45577 +C 2.57833 0.63887 2.59767 +C 3.40617 0.81956 0.19098 +N 3.13327 2.26902 0.24053 +C 4.89982 0.63539 -0.17664 +O 5.22839 1.45638 -1.30134 +H 4.13505 -1.75437 1.23752 +H 2.51524 -1.79081 0.50276 +H 2.70212 -1.92688 2.25291 +H 2.30023 0.03357 3.45695 +H 2.48153 1.71082 2.72743 +H 2.80295 0.43532 -0.64123 +H 3.65399 2.67277 1.01856 +H 2.14496 2.39932 0.45383 +H 5.12256 -0.40138 -0.44568 +H 5.55289 0.92748 0.65315 +H 4.63603 2.23284 -1.21273 + +16 +-1607.6 +C 0.48063 -0.09766 -0.11585 +C 1.80412 -0.79324 0.04044 +C 1.88501 -2.08957 0.38562 +C 3.02585 0.05634 -0.17759 +N 3.25756 0.14304 -1.59680 +C 4.02886 1.13996 -2.12999 +O 4.51757 2.07453 -1.51314 +H 0.39641 0.72273 0.60441 +H -0.36240 -0.77614 0.05271 +H 0.37907 0.31345 -1.12529 +H 0.99565 -2.69006 0.55367 +H 2.84323 -2.58560 0.51052 +H 3.91796 -0.39011 0.27619 +H 2.90217 1.05568 0.25387 +H 3.02946 -0.65614 -2.17276 +H 4.16987 1.01127 -3.21637 + +15 +-1512.4 +C 1.78584 -0.23052 0.22836 +C 0.89996 -1.44882 0.54401 +C -0.16360 -0.91586 -0.44188 +C -1.50651 -0.42597 0.12629 +N -1.47648 0.81273 0.49569 +N -0.19277 1.26044 0.30658 +C 0.63662 0.39983 -0.55939 +H 2.64622 -0.48509 -0.40261 +H 2.15278 0.32549 1.09650 +H 1.33511 -2.41538 0.27418 +H 0.56762 -1.49378 1.58771 +H -0.24367 -1.48206 -1.37409 +H -2.39269 -1.07435 0.15613 +H -0.15706 2.26836 0.14805 +H 0.83289 0.77276 -1.56612 + +16 +-1614.34 +C 0.87410 0.03544 0.12156 +C 2.34725 -0.24563 -0.03058 +C 2.69142 -1.71067 -0.04186 +C 3.22022 0.77039 -0.14111 +N 4.57247 0.61952 -0.28088 +C 5.46962 1.64697 -0.39352 +O 6.67510 1.47392 -0.51670 +H 0.65319 1.10802 0.12856 +H 0.50299 -0.38604 1.06147 +H 0.31548 -0.41326 -0.70635 +H 2.16967 -2.21203 -0.86396 +H 2.37876 -2.17620 0.89879 +H 3.75825 -1.90972 -0.16533 +H 2.86323 1.79926 -0.12143 +H 4.98956 -0.30192 -0.30785 +H 5.01303 2.64990 -0.36377 + +18 +-1752.28 +C 0.95012 -0.13903 -0.03000 +C 2.47837 -0.19321 0.12523 +C 2.85599 -1.09347 1.31197 +C 3.07474 -0.80163 -1.15727 +N 3.03818 1.15581 0.29436 +C 2.72918 2.01159 1.32077 +O 1.94967 1.80420 2.23721 +H 0.66175 0.52596 -0.85228 +H 0.45933 0.23066 0.87603 +H 0.53880 -1.13273 -0.24061 +H 2.42002 -0.73639 2.25051 +H 3.94287 -1.12723 1.44920 +H 2.50405 -2.11961 1.15764 +H 2.82843 -0.19210 -2.03464 +H 2.69616 -1.81446 -1.33412 +H 4.16798 -0.85683 -1.09674 +H 3.72334 1.47573 -0.37843 +H 3.28527 2.96002 1.23340 + +20 +-1866.88 +C 0.97049 -0.01285 0.07128 +C 2.51101 0.01385 0.06889 +C 3.00955 -0.55155 1.41298 +C 3.07430 -0.87789 -1.06934 +N 2.69406 -0.43522 -2.41469 +C 3.01568 1.46939 -0.06335 +O 2.56469 2.09024 -1.26148 +H 0.54631 0.42016 -0.84042 +H 0.57064 0.55743 0.91777 +H 0.59579 -1.03932 0.15752 +H 2.64246 0.04533 2.25565 +H 4.10455 -0.55445 1.45974 +H 2.66665 -1.58203 1.56084 +H 2.74115 -1.91448 -0.93650 +H 4.16963 -0.88762 -1.01716 +H 1.68771 -0.56855 -2.53827 +H 3.12789 -1.05836 -3.09923 +H 4.11108 1.50548 -0.05829 +H 2.66300 2.08146 0.77426 +H 2.70106 1.42482 -1.97274 + +20 +-1866.72 +C 0.93799 -0.24078 0.15826 +C 2.44383 -0.03133 -0.04879 +C 2.98180 -1.16205 -0.93385 +C 2.76108 1.36415 -0.64363 +N 2.26784 2.46788 0.21306 +C 4.27182 1.59655 -0.86777 +O 4.48981 2.95826 -1.24117 +H 0.53464 0.45486 0.89984 +H 0.73299 -1.25217 0.52436 +H 0.38760 -0.10243 -0.77805 +H 2.93068 -0.11870 0.93233 +H 2.58876 -1.08757 -1.95348 +H 2.69676 -2.14054 -0.53250 +H 4.07477 -1.14481 -0.98472 +H 2.25689 1.47592 -1.61206 +H 2.57486 2.30942 1.17434 +H 1.24869 2.44290 0.24122 +H 4.66210 0.96707 -1.67143 +H 4.84423 1.40199 0.04484 +H 3.78319 3.44808 -0.76802 + +18 +-1751.84 +C 0.82858 -1.18096 0.06892 +C 2.25812 -0.78202 -0.30498 +C 2.91764 -1.90261 -1.11013 +C 2.29017 0.52774 -1.10667 +N 1.78617 1.65747 -0.35162 +C 2.57306 2.35860 0.52417 +O 3.75609 2.14941 0.74858 +H 0.36454 -0.42911 0.71530 +H 0.82069 -2.13165 0.61309 +H 0.20226 -1.29641 -0.82222 +H 2.82679 -0.65040 0.62438 +H 2.38953 -2.07814 -2.05384 +H 2.92015 -2.84044 -0.54422 +H 3.95771 -1.65244 -1.34513 +H 1.67818 0.44702 -2.01150 +H 3.31727 0.75316 -1.41518 +H 0.80319 1.88747 -0.41077 +H 2.01100 3.16160 1.02620 + +14 +-1471.49 +C 0.95687 0.03883 -0.03069 +C 2.48076 0.13029 -0.08738 +C 3.05852 -0.40802 -1.40068 +C 2.87254 -1.85863 -1.51908 +N 2.71640 -3.00704 -1.59531 +C 2.87639 1.57879 0.10444 +O 3.54447 2.22030 -0.69972 +H 0.57346 0.47898 0.89667 +H 0.61676 -1.00073 -0.06900 +H 0.49645 0.58135 -0.86401 +H 2.90382 -0.42353 0.76032 +H 4.13276 -0.19102 -1.45445 +H 2.59637 0.09703 -2.25765 +H 2.54466 2.04116 1.05093 + +16 +-1572.15 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.07816 0.00000 0.00000 +N 5.58379 -0.70051 -1.19447 +C 5.65160 1.43090 0.02169 +O 7.07495 1.39446 -0.12539 +H 0.60601 1.02088 0.01163 +H 0.60593 -0.52052 0.87825 +H 0.60601 -0.50032 -0.88995 +H 5.46445 -0.53942 0.87232 +H 5.16707 -0.26660 -2.01989 +H 5.21487 -1.65239 -1.17757 +H 5.41772 1.93502 0.96544 +H 5.24706 2.03939 -0.79529 +H 7.23831 0.64381 -0.73429 + +14 +-1454.72 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.07816 0.00000 0.00000 +N 5.57868 1.35017 0.03990 +C 6.92234 1.60006 0.06550 +O 7.80245 0.75202 0.06367 +H 0.60601 1.02088 0.01166 +H 0.60592 -0.52049 0.87827 +H 0.60592 -0.50031 -0.88992 +H 5.47613 -0.48369 -0.89864 +H 5.47670 -0.53820 0.86684 +H 4.92423 2.12048 0.03128 +H 7.14047 2.68102 0.08851 + +16 +-1611.54 +C 2.63713 -1.09375 0.95329 +C 3.10577 -0.30051 -0.25675 +C 3.18737 1.16769 0.04800 +C 4.31911 1.87810 -0.02700 +N 4.34526 3.21555 0.25430 +C 5.45784 4.01010 0.19788 +O 5.44224 5.20628 0.45701 +H 2.56967 -2.15779 0.70472 +H 1.64789 -0.76203 1.28674 +H 3.33371 -0.98518 1.79152 +H 2.40227 -0.44922 -1.08386 +H 4.07604 -0.68854 -0.58827 +H 2.25516 1.65110 0.33183 +H 5.26086 1.41574 -0.31491 +H 3.49441 3.69316 0.52808 +H 6.37592 3.47876 -0.10266 + +16 +-1610.42 +C 2.52994 -0.48958 1.37280 +C 2.52885 0.13113 -0.01797 +C 2.97306 1.57660 -0.00384 +C 2.07268 2.57096 -0.04212 +N 4.31020 1.90450 0.01963 +C 5.39670 1.07488 0.03767 +O 6.54808 1.49390 0.04911 +H 2.20419 -1.53319 1.31838 +H 1.84291 0.04190 2.04003 +H 3.52563 -0.47050 1.82613 +H 1.51178 0.05723 -0.42527 +H 3.15212 -0.45806 -0.70020 +H 1.00655 2.36476 -0.06819 +H 2.36181 3.61720 -0.04251 +H 4.56678 2.88606 0.01667 +H 5.16814 0.00023 0.04176 + +16 +-1653.9 +C 0.37109 1.57668 0.53624 +C 1.40487 0.55549 -0.00499 +C 0.51804 -0.39989 -0.82238 +N -0.46710 0.56262 -1.37284 +C -0.94671 1.04707 -0.05562 +C -1.27106 -0.27213 0.58824 +C -0.37677 -1.15555 0.12008 +H 0.60393 2.58024 0.16179 +H 0.36550 1.60330 1.63124 +H 1.93734 0.05076 0.80835 +H 2.13764 1.06518 -0.64129 +H 1.02249 -1.00783 -1.57468 +H 0.01266 1.31082 -1.86821 +H -1.77465 1.75525 -0.11037 +H -2.04060 -0.44963 1.32152 +H -0.27686 -2.19190 0.39823 + +16 +-1603.19 +C 2.05011 -0.20726 1.51997 +C 2.33597 0.19999 0.08118 +C 2.95742 1.56977 -0.00774 +C 2.02694 2.72843 0.00631 +O 0.82159 2.60935 0.19472 +C 4.27947 1.75411 -0.14985 +N 5.02320 2.90254 -0.24149 +H 1.59694 -1.20326 1.54598 +H 1.36011 0.48964 2.00606 +H 2.97205 -0.24158 2.10998 +H 1.40975 0.16580 -0.50539 +H 3.00060 -0.54737 -0.37110 +H 2.47824 3.71788 -0.16548 +H 4.92117 0.87302 -0.20689 +H 4.60829 3.73821 0.16123 +H 5.99776 2.78989 0.03565 + +20 +-1867.1 +C 2.76215 -0.95120 -1.01567 +C 2.45062 0.07597 0.06664 +C 3.07278 1.47387 -0.15577 +C 2.52581 2.14027 -1.42843 +N 2.69869 2.35052 0.98163 +C 4.62100 1.41120 -0.20793 +O 5.16569 2.73012 -0.13874 +H 2.27895 -1.90310 -0.77230 +H 3.83644 -1.13811 -1.09479 +H 2.38920 -0.63345 -1.99288 +H 2.79471 -0.33020 1.02744 +H 1.35896 0.16742 0.14670 +H 2.85683 1.61372 -2.33015 +H 2.86749 3.17810 -1.52091 +H 1.42943 2.15348 -1.43225 +H 2.96575 1.90058 1.85857 +H 1.68223 2.43929 1.01802 +H 4.98064 0.94736 -1.13163 +H 5.02105 0.84560 0.64095 +H 4.52081 3.22667 0.40842 + +18 +-1752.2 +C 3.10038 -1.15895 0.39543 +C 2.37322 0.03197 1.00713 +C 2.95580 1.37521 0.54615 +C 2.10446 2.53610 1.05719 +N 4.32537 1.53246 1.01968 +C 5.35394 1.90318 0.19335 +O 5.27586 2.10792 -1.00832 +H 2.62254 -2.09319 0.70702 +H 4.14685 -1.19613 0.71496 +H 3.07571 -1.11374 -0.69813 +H 2.41739 -0.04723 2.10040 +H 1.31582 -0.02536 0.72236 +H 2.95014 1.40813 -0.54965 +H 2.07888 2.55812 2.15259 +H 1.07481 2.45668 0.69319 +H 2.51034 3.49552 0.71777 +H 4.51185 1.44024 2.00910 +H 6.30407 1.99610 0.74516 + +20 +-1865.59 +C 2.82621 -0.86886 -0.56075 +C 2.79741 -0.02455 0.70598 +C 3.81263 1.13816 0.68780 +C 3.59556 2.08339 1.89130 +N 3.85137 1.44867 3.18593 +C 5.27341 0.65952 0.62042 +O 5.59895 -0.19555 1.70807 +H 2.01552 -1.60450 -0.53901 +H 3.76727 -1.41849 -0.65567 +H 2.69457 -0.24712 -1.45201 +H 2.96637 -0.68027 1.56756 +H 1.78669 0.38733 0.81713 +H 3.62481 1.73418 -0.21589 +H 2.57103 2.47250 1.87934 +H 4.26424 2.94667 1.79321 +H 3.12709 0.74950 3.36379 +H 3.73117 2.14646 3.92276 +H 5.95938 1.51334 0.64171 +H 5.46762 0.11435 -0.30775 +H 5.25194 0.25587 2.50931 + +20 +-1867.38 +C 1.37278 -0.58041 0.09908 +C 2.88371 -0.42006 0.17280 +C 3.31930 0.97496 -0.28400 +C 4.82843 1.22184 -0.13849 +N 5.64067 0.31352 -0.97125 +C 5.18334 2.67410 -0.51696 +O 6.59912 2.84283 -0.46452 +H 1.08234 -1.58584 0.41892 +H 1.01228 -0.43197 -0.92410 +H 0.86882 0.14172 0.74949 +H 3.34697 -1.18946 -0.45404 +H 3.21373 -0.59466 1.20348 +H 2.78197 1.72560 0.30999 +H 3.01479 1.12676 -1.32753 +H 5.13252 1.05792 0.90264 +H 5.28683 0.32576 -1.92884 +H 5.51505 -0.64464 -0.64437 +H 4.72570 3.38601 0.17659 +H 4.85201 2.91477 -1.53291 +H 6.95373 1.97561 -0.75409 + +18 +-1750.9 +C 1.06344 -0.28222 -0.09681 +C 2.57347 -0.11919 -0.01975 +C 2.97457 1.35668 0.02814 +C 4.49068 1.55175 0.02525 +N 5.12269 1.02946 1.21836 +C 5.20289 1.75721 2.37712 +O 4.79793 2.89849 2.53633 +H 0.79763 -1.34384 -0.12490 +H 0.66306 0.19138 -0.99924 +H 0.57461 0.16768 0.77352 +H 3.03071 -0.60161 -0.89112 +H 2.94149 -0.64027 0.87101 +H 2.53754 1.82718 0.91744 +H 2.55711 1.87185 -0.84574 +H 4.71942 2.62078 -0.05186 +H 4.94491 1.04703 -0.83396 +H 5.44210 0.06967 1.22425 +H 5.68978 1.18576 3.18446 + +15 +-1440.53 +C 0.65656 0.14796 -0.18885 +C 2.05077 0.14587 0.35230 +C 3.02979 0.92419 -0.13211 +C 4.42043 0.92614 0.41435 +N 5.28699 1.79284 -0.03793 +N 4.84369 0.04131 1.38685 +O 6.24276 -0.05095 1.45852 +H 0.41049 -0.84063 -0.58854 +H 0.52257 0.88394 -0.98813 +H -0.05247 0.38236 0.61120 +H 2.22330 -0.52430 1.18924 +H 2.83683 1.60529 -0.95430 +H 4.85944 2.39708 -0.74649 +H 4.38062 -0.86116 1.42534 +H 6.52321 0.79280 1.03061 + +15 +-1438.99 +C 1.01083 -0.02438 -0.27434 +C 2.45416 -0.19658 0.08404 +C 3.00394 -1.38840 0.36572 +C 3.29682 1.04388 0.15178 +N 4.54512 1.04557 -0.23471 +N 2.76207 2.23663 0.59861 +O 3.74850 3.16400 0.96800 +H 0.91323 0.52702 -1.21504 +H 0.47891 0.52428 0.50942 +H 0.50634 -0.98817 -0.40347 +H 2.41476 -2.30047 0.33182 +H 4.04282 -1.49504 0.66370 +H 4.80331 0.11967 -0.58941 +H 1.99354 2.17937 1.26120 +H 4.53588 2.82759 0.47649 + +15 +-1441.86 +C 1.10945 -0.01558 0.17503 +C 2.59777 0.09755 -0.05668 +C 3.34054 -1.19304 -0.11270 +C 4.32484 -1.43215 0.75908 +N 5.06600 -2.58236 0.86537 +N 3.08058 1.29036 -0.22716 +O 4.45277 1.26866 -0.50199 +H 0.78751 0.75123 0.88563 +H 0.84637 -0.99785 0.57682 +H 0.58740 0.13475 -0.77419 +H 2.99944 -1.92709 -0.82975 +H 4.61043 -0.67525 1.48981 +H 5.04456 -3.16840 0.03400 +H 6.01466 -2.42062 1.19876 +H 4.65763 2.21569 -0.60954 + +17 +-1581.66 +C 0.99725 -0.30868 0.07996 +C 2.47987 0.01613 -0.06837 +C 3.09454 -0.69866 -1.26691 +C 2.69476 1.52257 -0.17789 +N 2.17851 2.22417 -1.14609 +N 3.46210 2.14370 0.78280 +O 3.94745 3.38856 0.35990 +H 0.56043 0.24338 0.91938 +H 0.85250 -1.37828 0.26540 +H 0.43040 -0.04451 -0.81936 +H 2.99368 -0.33362 0.83575 +H 2.59676 -0.42384 -2.20333 +H 3.01832 -1.78509 -1.15159 +H 4.15467 -0.44192 -1.37010 +H 1.63501 1.62207 -1.77381 +H 4.14407 1.58547 1.28984 +H 3.30639 3.62923 -0.35022 + +16 +-1650.28 +C -0.47299 -1.58515 -0.27616 +C 0.81262 -1.21392 0.48020 +C 1.19135 0.23718 0.40022 +N 1.06424 0.98342 -0.84436 +C 0.09477 1.25652 0.22001 +C -1.26494 0.74665 0.03289 +C -1.55737 -0.54627 -0.19017 +H -0.84929 -2.53614 0.11831 +H -0.24480 -1.75251 -1.33579 +H 1.64180 -1.83353 0.11867 +H 0.67775 -1.46364 1.54108 +H 2.03601 0.48322 1.03053 +H 1.75268 1.73361 -0.89606 +H 0.18599 2.20999 0.72842 +H -2.07372 1.47150 0.05781 +H -2.58299 -0.85623 -0.36119 + +21 +-2046.26 +C 2.24813 -0.50682 -1.45678 +C 2.41930 0.01448 -0.03917 +C 3.27250 1.27505 -0.03233 +C 2.62833 2.57613 -0.57708 +C 3.31861 3.34420 0.57783 +C 4.64981 3.99774 0.24230 +C 3.39408 1.99641 1.33529 +H 1.65176 -1.42438 -1.45562 +H 3.21823 -0.72934 -1.91326 +H 1.74098 0.22877 -2.08993 +H 2.89913 -0.75861 0.57133 +H 1.43376 0.20804 0.39911 +H 4.26154 1.08489 -0.47454 +H 1.53353 2.59761 -0.51553 +H 2.92550 2.85898 -1.59119 +H 2.65773 4.07298 1.06291 +H 5.33968 3.30118 -0.24570 +H 5.13328 4.36922 1.15197 +H 4.49982 4.84963 -0.42922 +H 4.31790 1.80289 1.88817 +H 2.54428 1.83228 2.00959 + +13 +-1316.78 +C 1.05235 -0.02902 -0.01075 +C 2.55844 0.08484 0.01162 +C 3.35144 -1.20296 -0.02775 +C 3.51895 -1.64655 -1.41279 +N 3.63248 -2.02726 -2.50247 +N 3.07457 1.27859 0.03375 +O 4.47108 1.23643 0.01658 +H 0.58873 0.95934 0.05247 +H 0.72161 -0.63181 0.83932 +H 0.73631 -0.51195 -0.93917 +H 2.80493 -1.96098 0.54434 +H 4.32088 -1.08174 0.46354 +H 4.71037 2.18319 -0.01513 + +17 +-1580.73 +C 1.84380 0.52049 1.36073 +C 2.26134 -0.03613 0.02166 +C 3.12634 -1.28169 0.02675 +C 2.24477 -2.52138 -0.05976 +N 3.05413 -3.73754 0.00448 +N 1.82337 0.55885 -1.04919 +O 2.26008 -0.07965 -2.21215 +H 1.24507 1.42648 1.23401 +H 2.73437 0.76119 1.94747 +H 1.25160 -0.22667 1.89540 +H 3.71225 -1.29220 0.95354 +H 3.84214 -1.24499 -0.80049 +H 1.66494 -2.51961 -0.98981 +H 1.52507 -2.53296 0.76637 +H 3.68599 -3.76286 -0.79609 +H 2.44535 -4.54888 -0.09629 +H 1.89393 0.49136 -2.91355 + +13 +-1282.56 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.07221 0.00098 0.00317 +N 5.61281 -1.16735 -0.07948 +N 5.73612 1.18989 0.09506 +O 7.05009 1.04264 0.56554 +H 0.60596 1.02086 0.01168 +H 0.60596 -0.52055 0.87825 +H 0.60596 -0.50032 -0.88993 +H 4.88900 -1.89221 -0.14001 +H 5.23017 1.96484 0.51592 +H 7.27630 0.12341 0.29414 + +17 +-1578.06 +C 1.90846 -0.26258 1.50635 +C 2.09856 0.29236 0.10711 +C 2.91868 1.56721 0.14866 +C 2.17005 2.87677 0.37413 +N 1.81099 3.44180 -0.92973 +N 4.20723 1.46713 -0.02233 +O 4.83759 2.71442 0.02052 +H 1.32295 -1.18642 1.47386 +H 1.38442 0.45245 2.14871 +H 2.87316 -0.48406 1.97488 +H 1.12851 0.50298 -0.35477 +H 2.61236 -0.44460 -0.51988 +H 2.78439 3.58089 0.94239 +H 1.26197 2.68266 0.95257 +H 2.67924 3.57664 -1.45371 +H 1.42767 4.37509 -0.78869 +H 5.77464 2.47631 -0.11375 + +17 +-1580.76 +C 1.38945 -0.56864 0.16917 +C 2.87615 -0.53374 -0.14240 +C 3.48385 0.82919 0.17377 +C 4.95585 0.83639 -0.18452 +N 5.34936 1.14902 -1.38449 +N 5.87126 0.47451 0.77676 +O 7.16984 0.89937 0.46931 +H 0.97722 -1.55611 -0.06125 +H 0.84668 0.17287 -0.42592 +H 1.20497 -0.36200 1.22824 +H 3.03021 -0.77699 -1.20045 +H 3.38683 -1.31303 0.43581 +H 3.37211 1.06073 1.23916 +H 2.97539 1.61835 -0.39192 +H 4.53960 1.37242 -1.97445 +H 5.61625 0.58962 1.75409 +H 7.12708 1.00367 -0.51059 + +18 +-1700.41 +C 2.55763 -0.47486 1.52106 +C 2.41340 -0.07906 0.06294 +C 2.64815 1.40823 -0.10410 +C 1.48698 2.34024 0.14785 +N 3.85415 1.80458 -0.38357 +O 3.92701 3.20362 -0.44507 +C 5.27042 3.56820 -0.73782 +H 2.39941 -1.55034 1.64211 +H 1.83101 0.05246 2.14723 +H 3.55743 -0.23100 1.89576 +H 1.41385 -0.33165 -0.30537 +H 3.13986 -0.62791 -0.54662 +H 0.54469 1.78635 0.14667 +H 1.43585 3.10386 -0.63291 +H 1.61473 2.81904 1.12199 +H 5.33284 4.65866 -0.77308 +H 5.56851 3.16548 -1.71073 +H 5.94239 3.20147 0.04463 + +20 +-1854.36 +C -0.87620 0.01027 0.39568 +C 0.57782 0.05322 -0.05581 +C 1.51317 0.82935 0.88777 +C 1.18894 2.34032 0.88748 +N 2.17336 3.09123 1.67865 +O 1.41194 0.36602 2.24659 +C 1.98139 -0.92036 2.44969 +H -1.46281 -0.60457 -0.29495 +H -1.32144 1.00932 0.40912 +H -0.97337 -0.42597 1.39460 +H 0.63148 0.48477 -1.06232 +H 0.93202 -0.98036 -0.14404 +H 2.54810 0.70121 0.54255 +H 0.20398 2.51421 1.33403 +H 1.18188 2.73390 -0.13378 +H 2.25210 2.61841 2.58328 +H 1.80237 4.01880 1.87735 +H 2.02272 -1.10741 3.52633 +H 2.99843 -0.96972 2.04953 +H 1.35650 -1.69410 1.99597 + +18 +-1696.54 +C 3.93151 -1.00564 -0.77672 +C 3.02849 -0.32547 0.24268 +C 2.86391 1.16768 -0.02171 +C 4.13954 1.91255 0.25893 +N 4.76574 2.52859 -0.68875 +O 5.91304 3.13024 -0.15096 +C 6.60365 3.79571 -1.20182 +H 3.96726 -2.08307 -0.58788 +H 4.95445 -0.62164 -0.72100 +H 3.56025 -0.85199 -1.79449 +H 3.43263 -0.49170 1.24866 +H 2.04098 -0.80093 0.20867 +H 2.10065 1.57238 0.65184 +H 2.53992 1.35020 -1.05169 +H 4.51156 1.90398 1.29896 +H 7.49020 4.27805 -0.78199 +H 5.96429 4.56222 -1.65087 +H 6.92028 3.07507 -1.96203 + +12 +-1324.75 +C 0.88939 0.22434 0.16154 +C 2.21695 0.21779 -0.05538 +C 2.99780 -1.05894 -0.20445 +C 3.48515 -1.26743 -1.62370 +O 3.03006 -0.70266 -2.61284 +C 2.93105 1.45444 -0.11164 +N 3.53265 2.44700 -0.12440 +H 0.33639 1.15373 0.27605 +H 0.31516 -0.69513 0.21648 +H 2.40531 -1.93839 0.07168 +H 3.87474 -1.03731 0.45304 +H 4.26941 -2.03650 -1.73471 + +12 +-1318.51 +C 1.40571 -0.45694 -0.79982 +C 2.26914 -0.00085 0.11853 +C 3.05504 1.28345 0.00000 +C 2.74573 2.23589 1.14343 +O 1.90367 2.05249 2.01933 +C 4.47486 1.02030 0.00000 +N 5.60660 0.81055 0.00000 +H 0.86439 -1.38474 -0.63480 +H 1.20860 0.07218 -1.72771 +H 2.40559 -0.57659 1.03444 +H 2.77577 1.81106 -0.92019 +H 3.31034 3.18627 1.12343 + +17 +-1655.11 +C -1.50386 0.79153 0.18719 +C -1.36314 -0.69681 -0.14656 +C -0.01040 -1.22815 0.22402 +N 1.06557 -1.13520 -0.76873 +C 1.13176 -0.25945 0.40003 +C 0.87268 1.21646 0.29989 +N -0.39048 1.56756 -0.35625 +H -2.44186 1.16173 -0.24108 +H -1.57015 0.93610 1.27260 +H -1.54808 -0.86121 -1.21580 +H -2.13443 -1.25715 0.39521 +H -0.04382 -2.13186 0.81615 +H 1.71300 -1.91804 -0.67727 +H 1.91221 -0.48806 1.11532 +H 0.87589 1.63845 1.31285 +H 1.69811 1.69120 -0.24239 +H -0.56435 2.56221 -0.23313 + +12 +-1320.39 +C 1.42818 -0.48003 -0.92851 +C 2.48835 -0.54187 -0.11235 +C 3.37463 0.62506 0.21767 +C 4.80829 0.37167 -0.21601 +O 5.35620 -0.72691 -0.21208 +C 5.55340 1.56320 -0.57788 +N 6.11779 2.54143 -0.85562 +H 0.83207 -1.36684 -1.12727 +H 1.12506 0.44087 -1.41744 +H 2.74216 -1.49684 0.34802 +H 3.37312 0.79347 1.30022 +H 3.00313 1.53727 -0.26401 + +12 +-1328.91 +C 0.98943 -0.26919 0.14453 +C 2.46495 -0.02171 0.13920 +C 3.13902 1.13799 0.00000 +C 2.44804 2.44380 -0.14310 +O 3.03984 3.50120 -0.32506 +C 4.54502 1.13799 0.00000 +N 5.69603 1.13799 0.00000 +H 0.75727 -1.08838 -0.54398 +H 0.39436 0.59013 -0.16805 +H 0.66724 -0.56799 1.14655 +H 3.05130 -0.93630 0.25741 +H 1.35120 2.43014 -0.07034 + +14 +-1459.48 +C 1.00986 -0.26611 -0.12978 +C 2.48878 -0.04031 -0.11117 +C 3.13902 1.13799 0.00000 +C 2.45744 2.47624 0.07070 +O 2.21551 2.83004 1.42566 +C 4.54502 1.13799 0.00000 +N 5.69603 1.13799 0.00000 +H 0.74419 -1.00672 0.63123 +H 0.70625 -0.65607 -1.10586 +H 0.43088 0.63691 0.07617 +H 3.07732 -0.95733 -0.18565 +H 1.50504 2.48830 -0.46835 +H 3.07647 3.25972 -0.38090 +H 1.72792 2.09781 1.84010 + +12 +-1328.43 +C 0.89977 0.03615 -0.03265 +C 2.39112 -0.00830 -0.14245 +C 3.18382 1.02668 0.17656 +C 4.67212 1.01670 0.07923 +O 5.28901 2.03028 0.40158 +C 5.40227 -0.15432 -0.38407 +N 5.95266 -1.10765 -0.75847 +H 0.55411 -0.74121 0.65558 +H 0.44901 -0.14617 -1.01295 +H 0.53958 1.00233 0.33461 +H 2.80186 -0.94934 -0.50381 +H 2.77141 1.96473 0.53693 + +18 +-1725.7 +C 0.69748 0.66557 0.43426 +C 2.17493 0.64497 0.64891 +C 3.05549 1.29278 -0.13262 +C 4.54009 1.26507 0.06468 +O 5.12490 0.78871 -1.14833 +C 5.11489 2.66589 0.37374 +N 6.58788 2.62498 0.40720 +H 0.19583 1.03901 1.33278 +H 0.33478 -0.34881 0.23550 +H 0.40830 1.30353 -0.40679 +H 2.52981 0.05097 1.48763 +H 2.69921 1.86667 -0.98496 +H 4.82164 0.56571 0.86088 +H 6.03812 1.13925 -1.12720 +H 4.72966 3.04347 1.32681 +H 4.82586 3.37055 -0.41499 +H 6.88687 2.06787 1.20923 +H 6.93574 3.56850 0.58321 + +14 +-1455.67 +C 0.78765 -0.00492 0.00782 +C 2.27777 -0.11559 0.06234 +C 3.11297 0.93292 -0.04908 +C 4.62253 0.90356 0.00335 +O 5.09390 -0.44435 0.07544 +C 5.19488 1.60330 -1.16876 +N 5.63658 2.14519 -2.09778 +H 0.35257 -0.37457 0.94133 +H 0.39970 -0.61066 -0.81680 +H 0.45351 1.02684 -0.13983 +H 2.67102 -1.11841 0.21821 +H 2.68059 1.92556 -0.17705 +H 4.94749 1.40848 0.91934 +H 4.88953 -0.85540 -0.78279 + +12 +-1327.04 +C 0.97628 -0.00024 0.06199 +C 2.47264 -0.06074 -0.02714 +C 3.15707 -1.20681 0.12625 +C 3.16001 1.25012 -0.30046 +O 2.49167 2.27386 -0.43383 +C 4.60996 1.33793 -0.41205 +N 5.77036 1.37164 -0.49500 +H 0.66649 0.66925 0.87124 +H 0.53882 -0.98429 0.26206 +H 0.55001 0.36538 -0.87806 +H 2.63877 -2.14236 0.32316 +H 4.23979 -1.27351 0.06573 + +18 +-1723.47 +C 1.37271 -0.60567 0.49180 +C 2.87385 -0.54637 0.35911 +C 3.62009 -1.62085 0.67233 +C 3.41320 0.77199 -0.15708 +O 2.98425 1.80670 0.73553 +C 4.94967 0.89462 -0.31693 +N 5.32266 2.26920 -0.70418 +H 0.89730 -0.37237 -0.46678 +H 1.02149 0.11219 1.24001 +H 1.02384 -1.59782 0.79854 +H 3.16141 -2.53649 1.03615 +H 4.70130 -1.63010 0.59328 +H 2.94900 0.97621 -1.13044 +H 3.61798 2.53670 0.57843 +H 5.32350 0.18603 -1.06355 +H 5.44344 0.68716 0.63919 +H 4.97211 2.45632 -1.64506 +H 6.33995 2.32293 -0.77321 + +14 +-1455.07 +C 0.90645 0.06883 0.22398 +C 2.39592 -0.09316 0.06694 +C 2.94173 -1.31809 -0.05017 +C 3.24195 1.16567 0.03339 +O 2.81175 1.97026 -1.07050 +C 3.17575 1.90803 1.31143 +N 3.09871 2.51068 2.30449 +H 0.66709 0.57937 1.16189 +H 0.38899 -0.89667 0.23716 +H 0.49204 0.64961 -0.60604 +H 2.33226 -2.21770 -0.03228 +H 4.01165 -1.46115 -0.17462 +H 4.28943 0.91093 -0.16544 +H 2.02773 2.46651 -0.77945 + +12 +-1329.52 +C 0.93714 0.12188 -0.04633 +C 2.43456 -0.01032 -0.02366 +C 3.10199 -1.17580 0.05493 +C 2.45922 -2.50477 0.08208 +O 3.12857 -3.52492 0.18498 +C 3.19923 1.19703 -0.07146 +N 3.81732 2.17724 -0.11011 +H 0.62386 1.11950 0.28186 +H 0.45434 -0.59138 0.62869 +H 0.55716 -0.03329 -1.06109 +H 4.18883 -1.21090 0.08531 +H 1.36264 -2.53656 -0.00380 + +17 +-1603.13 +C -1.64954 0.60442 0.28701 +N -1.62307 -0.82400 -0.33190 +C -0.21895 -0.80053 0.14745 +C 1.06493 -1.08063 -0.57083 +C 1.92203 0.08636 0.00790 +N 0.95365 1.14314 0.45035 +C -0.23485 0.70871 -0.26866 +H -2.39453 1.26178 -0.16997 +H -1.76912 0.61955 1.37754 +H -1.71636 -0.82633 -1.34911 +H -0.14818 -1.04436 1.22069 +H 1.49103 -2.05389 -0.31051 +H 0.97836 -1.01312 -1.66228 +H 2.50910 -0.24892 0.86978 +H 2.60829 0.47800 -0.75057 +H 0.86209 1.09644 1.46631 +H -0.21733 0.95406 -1.34383 + +14 +-1460.27 +C 0.89635 0.29633 0.18426 +C 2.37219 0.04198 0.05822 +C 2.93858 -1.17321 -0.08956 +C 2.26948 -2.50674 -0.11812 +O 2.52373 -3.10238 -1.37870 +C 3.22564 1.19243 0.08619 +N 3.91187 2.12737 0.10829 +H 0.59509 1.12676 -0.46450 +H 0.64557 0.56151 1.21668 +H 0.28491 -0.56156 -0.10488 +H 4.02502 -1.23506 -0.18098 +H 1.19032 -2.47203 0.04186 +H 2.69829 -3.15041 0.65613 +H 2.16183 -2.50937 -2.05886 + +14 +-1465.82 +C 0.98922 -0.02856 0.00043 +C 2.52000 0.00000 0.00000 +C 3.05238 -0.73488 1.23641 +C 2.99415 -0.73622 -1.23841 +O 3.13801 -0.22904 -2.34750 +C 3.00202 1.36117 0.00000 +N 3.38623 2.44616 0.00000 +H 0.57930 0.48136 -0.88088 +H 0.57795 0.46856 0.88754 +H 0.60883 -1.05726 -0.01615 +H 2.73810 -0.24056 2.16389 +H 4.14923 -0.77080 1.23749 +H 2.69490 -1.77114 1.27257 +H 3.12374 -1.82726 -1.12447 + +16 +-1602.95 +C 0.98187 0.00949 -0.00647 +C 2.52000 0.00000 0.00000 +C 3.01616 -0.72421 1.26155 +C 3.01859 -0.71702 -1.27231 +O 4.42796 -0.93870 -1.26397 +C 3.00202 1.36117 0.00000 +N 3.38623 2.44616 0.00000 +H 0.58954 0.51793 -0.89525 +H 0.58178 0.53182 0.87050 +H 0.57936 -1.00954 0.00034 +H 2.62821 -0.24903 2.17048 +H 4.10966 -0.71089 1.33537 +H 2.69180 -1.77068 1.26825 +H 2.76652 -0.15881 -2.18244 +H 2.54953 -1.70357 -1.35704 +H 4.87182 -0.08456 -1.42237 + +14 +-1467.66 +C 0.98608 -0.06055 0.04832 +C 2.50516 0.03303 -0.04660 +C 3.02924 -0.76907 -1.23465 +C 2.91883 1.49073 -0.16305 +O 3.04555 2.08479 -1.22895 +C 3.13093 2.18460 1.09707 +N 3.29086 2.70343 2.12378 +H 0.61225 0.49062 0.91797 +H 0.66440 -1.10259 0.14594 +H 0.50516 0.36392 -0.84011 +H 2.95130 -0.38413 0.86481 +H 2.59593 -0.42015 -2.17858 +H 2.78736 -1.83120 -1.12333 +H 4.11767 -0.67572 -1.31624 + +20 +-1867.98 +C 0.96321 -0.82093 0.27250 +C 2.41062 -0.39371 -0.00031 +C 3.17752 -1.56008 -0.62478 +C 2.45103 0.87307 -0.87729 +O 1.74896 1.92958 -0.20639 +C 3.87879 1.37659 -1.17754 +N 3.81532 2.69325 -1.83321 +H 0.40784 -0.03558 0.79554 +H 0.93449 -1.71654 0.90285 +H 0.43498 -1.04734 -0.66027 +H 2.86331 -0.16163 0.97238 +H 2.80319 -1.78875 -1.62860 +H 3.07772 -2.46380 -0.01340 +H 4.24691 -1.33992 -0.69974 +H 1.92490 0.69052 -1.82290 +H 2.13004 2.75194 -0.58162 +H 4.42161 0.67583 -1.81847 +H 4.43528 1.49632 -0.24171 +H 3.39192 2.58728 -2.75645 +H 4.76710 3.02149 -2.00173 + +16 +-1600.25 +C 0.94701 -0.03962 0.04315 +C 2.47907 -0.02760 -0.03109 +C 2.93216 -0.81722 -1.26396 +C 3.02723 1.41705 -0.03588 +O 2.48619 2.13531 1.08305 +C 4.50700 1.44699 0.01108 +N 5.66510 1.45471 0.06986 +H 0.58914 0.42826 0.96587 +H 0.56548 -1.06635 0.02962 +H 0.50608 0.49627 -0.80428 +H 2.84835 -0.54611 0.86426 +H 2.60768 -0.32742 -2.18844 +H 2.51136 -1.82858 -1.25285 +H 4.02130 -0.91978 -1.29699 +H 2.68502 1.93854 -0.93706 +H 2.88735 1.76667 1.89035 + +14 +-1469.35 +C 1.12416 -0.06241 0.62234 +C 2.52000 0.00000 0.00000 +C 2.47775 -0.54782 -1.43200 +C 3.85562 -0.77204 -2.00498 +O 4.87154 -0.86924 -1.32410 +C 3.00202 1.36117 0.00000 +N 3.38623 2.44616 0.00000 +H 1.13416 0.32155 1.64884 +H 0.75813 -1.09428 0.65486 +H 0.40252 0.53483 0.05262 +H 3.18556 -0.62134 0.61198 +H 1.94955 0.14255 -2.10093 +H 1.96034 -1.51317 -1.46908 +H 3.89443 -0.91912 -3.09805 + +16 +-1603.22 +C 1.32145 -0.13338 0.94228 +C 2.52000 0.00000 0.00000 +C 2.12312 -0.44510 -1.42127 +C 3.28422 -0.43111 -2.41200 +O 4.32953 -1.25924 -1.92759 +C 3.00202 1.36117 0.00000 +N 3.38623 2.44616 0.00000 +H 1.59061 0.16004 1.96315 +H 0.96498 -1.16833 0.97448 +H 0.48743 0.50264 0.62412 +H 3.30888 -0.66286 0.37587 +H 1.31628 0.18807 -1.81072 +H 1.73244 -1.46933 -1.36339 +H 3.67360 0.58059 -2.56343 +H 2.95346 -0.81997 -3.38095 +H 5.05957 -1.20234 -2.56997 + +10 +-1167.84 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.08173 -0.00745 0.00000 +O 5.68362 -1.07512 0.00000 +C 5.79280 1.25734 0.00000 +N 6.34271 2.28253 0.00000 +H 0.60597 1.02087 0.01168 +H 0.60593 -0.52053 0.87825 +H 0.60593 -0.50030 -0.88993 + +16 +-1570.67 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.07816 0.00000 0.00000 +O 5.55830 -0.64145 -1.18371 +C 5.64932 1.43581 0.04649 +N 7.11664 1.42943 -0.10981 +H 0.60602 1.02088 0.01167 +H 0.60593 -0.52052 0.87825 +H 0.60596 -0.50029 -0.88995 +H 5.45972 -0.57201 0.85337 +H 6.44041 -0.24374 -1.32980 +H 5.37522 1.93337 0.98343 +H 5.23535 2.02663 -0.77958 +H 7.53950 1.00556 0.71748 +H 7.44569 2.39597 -0.12155 + +15 +-1531.9 +C 1.83142 -0.34340 0.18013 +C 0.96768 -1.53688 0.63716 +C -0.12874 -1.08950 -0.35404 +N -1.39732 -0.77197 0.32088 +C -1.30759 0.48069 0.63180 +N -0.15935 1.16134 0.34422 +C 0.60090 0.27898 -0.49618 +H 2.61438 -0.62583 -0.53272 +H 2.28994 0.23927 0.98403 +H 1.40070 -2.52134 0.43467 +H 0.68499 -1.49294 1.69600 +H -0.22091 -1.67563 -1.27151 +H -2.10499 1.06464 1.11926 +H -0.25619 2.12603 0.05202 +H 0.73109 0.65988 -1.51194 + +12 +-1299.39 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.07816 0.00000 0.00000 +O 5.54626 -0.72048 -1.14562 +C 5.56018 1.36117 0.00000 +N 5.94439 2.44616 0.00000 +H 0.60602 1.02089 0.01165 +H 0.60593 -0.52052 0.87825 +H 0.60598 -0.50030 -0.88995 +H 5.45547 -0.53063 0.88009 +H 5.16818 -0.27714 -1.92531 + +14 +-1466.92 +C 1.13845 -0.58063 -0.18055 +C 2.54721 -0.01787 -0.03552 +C 2.57605 1.51297 0.04570 +C 3.96314 2.03040 0.36062 +O 4.90341 1.32825 0.72218 +C 2.14031 2.13847 -1.20976 +N 1.79432 2.65301 -2.18865 +H 1.16735 -1.67480 -0.15908 +H 0.68126 -0.27827 -1.12769 +H 0.49457 -0.24299 0.63778 +H 3.16307 -0.37029 -0.87303 +H 2.98989 -0.44141 0.87500 +H 1.92868 1.84919 0.86459 +H 4.08007 3.12899 0.32720 + +20 +-1869.38 +C 0.99110 -0.03698 0.19389 +C 2.47782 -0.04204 -0.14639 +C 3.06894 1.33961 -0.49186 +C 2.35164 1.99165 -1.67782 +O 2.90795 2.20375 0.64157 +C 4.59349 1.19482 -0.75715 +N 5.26084 2.50485 -0.83364 +H 0.68232 -1.03401 0.52386 +H 0.38302 0.22176 -0.67686 +H 0.76711 0.66754 0.99930 +H 2.64935 -0.74031 -0.97564 +H 3.00616 -0.44605 0.72793 +H 2.41781 1.37064 -2.57713 +H 2.76821 2.97881 -1.90692 +H 1.29432 2.17296 -1.45415 +H 3.64838 2.84273 0.57206 +H 4.78044 0.62500 -1.67397 +H 5.05689 0.65295 0.07553 +H 4.98949 2.97287 -1.69893 +H 6.26804 2.35356 -0.91258 + +16 +-1601.96 +C 0.99167 -0.16080 0.04611 +C 2.51013 -0.02142 -0.00107 +C 3.02739 1.43282 0.00000 +C 2.51179 2.22529 -1.20392 +O 2.52366 2.09122 1.17526 +C 4.47139 1.43282 0.00000 +N 5.62240 1.43282 0.00000 +H 0.71765 -1.21845 0.11860 +H 0.52502 0.23771 -0.85866 +H 0.56889 0.35391 0.91346 +H 2.88717 -0.55768 -0.88259 +H 2.91082 -0.54656 0.87791 +H 2.78275 1.74703 -2.15183 +H 2.92743 3.24093 -1.20953 +H 1.42381 2.34799 -1.17057 +H 2.95585 1.68715 1.94896 + +16 +-1602.66 +C 2.80720 -0.89729 -1.03457 +C 2.47038 0.00655 0.14625 +C 3.02739 1.43282 0.00000 +C 2.51906 2.31215 1.15337 +O 2.79865 3.68924 0.91934 +C 4.47139 1.43282 0.00000 +N 5.62240 1.43282 0.00000 +H 2.32422 -1.87217 -0.90950 +H 3.88428 -1.06864 -1.11457 +H 2.45389 -0.46243 -1.97403 +H 2.84444 -0.45907 1.06850 +H 1.37715 0.05210 0.23659 +H 2.67280 1.86321 -0.94520 +H 2.95294 2.02501 2.11807 +H 1.43099 2.22528 1.24009 +H 3.74432 3.84472 1.10144 + +14 +-1468.02 +C 0.86392 -0.45649 -0.04235 +C 2.33476 -0.07763 0.01487 +C 2.52695 1.43484 -0.05988 +C 3.98768 1.82814 -0.00807 +O 4.91828 1.03708 0.09721 +C 4.23834 3.25725 -0.09156 +N 4.39757 4.40569 -0.16110 +H 0.75014 -1.54372 0.01163 +H 0.40638 -0.11303 -0.97564 +H 0.31236 -0.01526 0.79395 +H 2.86596 -0.56350 -0.81235 +H 2.77230 -0.46494 0.94283 +H 2.01139 1.91700 0.77892 +H 2.10074 1.81734 -0.99472 + +20 +-1868.72 +C 0.97963 -0.43176 -0.11025 +C 2.48436 -0.65179 -0.11153 +C 3.24339 0.67751 -0.06999 +C 4.75916 0.47550 -0.01550 +O 5.19616 -0.21260 -1.19075 +C 5.50611 1.82038 0.06737 +N 6.95661 1.59214 -0.00931 +H 0.45613 -1.39226 -0.15359 +H 0.66863 0.16406 -0.97468 +H 0.65979 0.08816 0.79880 +H 2.76010 -1.21636 -1.00893 +H 2.75806 -1.26399 0.75524 +H 2.92020 1.25734 0.80313 +H 2.98230 1.25571 -0.96536 +H 5.02282 -0.14773 0.84773 +H 6.14307 0.02633 -1.27523 +H 5.25610 2.34820 0.99361 +H 5.22395 2.45580 -0.77956 +H 7.26162 1.08857 0.82378 +H 7.43320 2.49375 0.02150 + +16 +-1599.7 +C 1.30053 -0.44749 -0.06361 +C 2.80468 -0.26927 0.07488 +C 3.20161 1.20628 -0.00742 +C 4.71611 1.42968 0.07397 +O 4.97591 2.81038 -0.22158 +C 5.25951 1.06791 1.39853 +N 5.66805 0.79798 2.45304 +H 1.03706 -1.50783 0.00147 +H 0.94733 -0.06841 -1.02789 +H 0.76791 0.08435 0.73129 +H 3.30744 -0.83394 -0.71880 +H 3.12358 -0.69790 1.03141 +H 2.69771 1.77272 0.78727 +H 2.83243 1.63002 -0.95085 +H 5.21818 0.84323 -0.70327 +H 4.66329 3.33641 0.53665 + +16 +-1548.4 +C 0.87488 -0.15655 1.15848 +C 1.63613 -0.06605 0.06076 +C 2.69916 0.97921 -0.15423 +C 4.08640 0.36788 -0.34625 +O 4.13131 -0.32718 -1.59545 +N 5.41195 -0.87856 -1.75260 +C 5.42818 -1.57284 -2.83893 +H 0.12342 -0.93499 1.24800 +H 0.98070 0.53554 1.98794 +H 1.48865 -0.78351 -0.74542 +H 2.72856 1.66947 0.69686 +H 2.42530 1.56071 -1.04244 +H 4.32650 -0.32390 0.46996 +H 4.83540 1.16816 -0.36361 +H 6.34873 -2.09225 -3.14527 +H 4.54848 -1.68133 -3.49576 + +16 +-1551.09 +C 0.14069 -0.21377 -0.24243 +C 1.54186 -0.42746 0.23080 +C 2.54405 0.44307 0.03334 +C 3.94725 0.24529 0.52242 +O 4.82611 0.28418 -0.60381 +N 6.14619 0.12500 -0.14839 +C 6.93528 0.12865 -1.16781 +H -0.14417 -1.00865 -0.93840 +H 0.01727 0.74761 -0.75067 +H -0.54618 -0.23945 0.60897 +H 1.73063 -1.35596 0.76615 +H 2.35990 1.37099 -0.50450 +H 4.06224 -0.71402 1.03960 +H 4.20696 1.05584 1.21289 +H 8.02048 0.01454 -1.02217 +H 6.57772 0.24191 -2.20500 + +13 +-1376.82 +C 1.39418 0.78986 0.13319 +C 2.57756 -0.22198 0.02363 +C 3.43941 0.95685 -0.00746 +C 2.42650 1.82519 0.08734 +N 2.92510 3.05947 0.08346 +N 4.29078 3.01128 -0.01535 +C 4.58806 1.69079 -0.07085 +H 0.79698 0.80508 1.05143 +H 0.67453 0.85044 -0.69066 +H 2.65367 -0.84745 -0.87277 +H 2.77665 -0.89117 0.86815 +H 2.46871 3.96457 0.13899 +H 5.62293 1.38756 -0.15314 + +16 +-1550.5 +C 0.64929 0.19140 0.03296 +C 2.06381 -0.31344 0.01686 +C 2.35118 -1.61731 0.16269 +C 3.13520 0.72814 -0.18952 +O 3.17160 1.58447 0.95492 +N 4.15208 2.57021 0.75414 +C 4.36643 3.16596 1.87470 +H 0.51769 0.95224 0.80797 +H -0.06973 -0.61082 0.23277 +H 0.39449 0.63329 -0.93645 +H 1.57182 -2.35957 0.30680 +H 3.37618 -1.97806 0.15061 +H 2.91703 1.31750 -1.08881 +H 4.12185 0.26370 -0.31355 +H 5.10613 3.97983 1.93295 +H 3.84580 2.89557 2.80925 + +18 +-1698.22 +C 0.83490 -0.89915 -0.29570 +C 2.36223 -0.78024 -0.22883 +C 2.89194 -1.71423 0.86528 +C 2.95459 -1.13307 -1.59802 +O 2.63036 0.59522 0.10170 +N 4.01153 0.83116 0.19646 +C 4.19609 2.07283 0.48781 +H 0.42305 -0.21422 -1.04607 +H 0.37989 -0.61851 0.66134 +H 0.51693 -1.91701 -0.54475 +H 2.51729 -1.41189 1.84987 +H 3.98563 -1.68379 0.92376 +H 2.59562 -2.75286 0.68332 +H 2.62030 -0.42143 -2.36168 +H 2.66580 -2.14206 -1.91152 +H 4.04928 -1.08695 -1.58544 +H 5.21822 2.46276 0.60778 +H 3.36687 2.78694 0.62729 + +18 +-1694.5 +C 0.57172 -0.81203 0.08734 +C 2.08182 -0.62783 -0.07735 +C 2.61386 -1.55577 -1.16718 +C 2.43488 0.82910 -0.39585 +O 2.03488 1.66285 0.69407 +N 2.35628 2.99172 0.37860 +C 1.98991 3.74507 1.35867 +H 0.18478 -0.19730 0.90663 +H 0.33138 -1.85601 0.31598 +H 0.03615 -0.53445 -0.82706 +H 2.55132 -0.89993 0.87649 +H 2.16669 -1.32454 -2.14015 +H 2.39009 -2.60175 -0.93164 +H 3.70075 -1.46061 -1.26251 +H 1.92717 1.15931 -1.31062 +H 3.51747 0.93187 -0.53852 +H 2.15510 4.83180 1.30728 +H 1.50742 3.35330 2.27014 + +14 +-1396.43 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.07816 0.00000 0.00000 +O 5.55073 1.34526 0.12244 +N 6.95679 1.34066 0.13099 +C 7.36544 2.55870 0.24590 +H 0.60597 1.02087 0.01203 +H 0.60592 -0.52082 0.87808 +H 0.60592 -0.50000 -0.89010 +H 5.46384 -0.42859 -0.93180 +H 5.46313 -0.58979 0.83952 +H 8.44406 2.77648 0.27321 +H 6.67838 3.41868 0.32065 + +18 +-1696.1 +C 2.47442 -1.00869 -0.34552 +C 1.96830 0.08265 0.58919 +C 2.67856 1.42159 0.35749 +C 2.12353 2.49378 1.28926 +O 4.07482 1.24660 0.63113 +N 4.81139 2.18040 -0.11473 +C 6.06502 1.99666 0.12324 +H 1.91078 -1.93274 -0.18487 +H 3.53193 -1.22542 -0.16757 +H 2.35392 -0.71452 -1.39243 +H 2.12695 -0.25107 1.62220 +H 0.88851 0.20531 0.44322 +H 2.53487 1.72639 -0.68765 +H 2.29994 2.23061 2.33793 +H 1.04930 2.63471 1.13752 +H 2.62518 3.45174 1.11739 +H 6.81644 2.63261 -0.36877 +H 6.43849 1.21744 0.80918 + +20 +-1858.93 +C 2.43440 -0.98392 1.55585 +C 2.24289 -0.08074 0.34485 +C 2.92617 1.29695 0.43258 +C 2.27177 2.19119 1.51019 +O 2.92345 3.46232 1.53268 +N 4.38201 1.26503 0.69900 +C 5.14179 0.65434 -0.38429 +H 1.89326 -1.92447 1.40636 +H 2.04910 -0.52346 2.47026 +H 3.48883 -1.23371 1.70961 +H 1.16727 0.06919 0.19149 +H 2.60097 -0.61137 -0.54493 +H 2.78251 1.81247 -0.52686 +H 2.36004 1.75789 2.51064 +H 1.21190 2.35609 1.29350 +H 3.85976 3.25741 1.32803 +H 4.56423 0.75707 1.56544 +H 4.95320 1.15968 -1.33702 +H 4.91970 -0.41101 -0.49131 +H 6.20996 0.74850 -0.17066 + +18 +-1754.43 +C 1.17738 -0.45496 1.02036 +C 2.63732 -0.71045 0.68381 +C 3.24365 0.45188 -0.09739 +C 4.70271 0.21563 -0.44071 +O 5.32758 -0.78679 -0.11441 +N 5.25449 1.25349 -1.16306 +C 6.65074 1.25050 -1.51755 +H 0.76345 -1.30065 1.57823 +H 0.58229 -0.32385 0.11103 +H 1.06825 0.44385 1.63554 +H 2.71782 -1.63535 0.10017 +H 3.19951 -0.87155 1.61144 +H 3.17601 1.37322 0.49310 +H 2.69116 0.60184 -1.03244 +H 4.72959 2.11190 -1.26629 +H 6.94972 0.25964 -1.86980 +H 7.23720 1.51478 -0.63382 +H 6.81210 1.99055 -2.30456 + +18 +-1694.05 +C 1.31552 -1.27798 -1.49442 +C 2.48625 -0.98302 -0.57060 +C 2.94210 0.46847 -0.68997 +C 4.11664 0.76616 0.23416 +O 4.48321 2.13722 0.07047 +N 5.55870 2.41373 0.92798 +C 5.89067 3.65156 0.78332 +H 1.00560 -2.32263 -1.39152 +H 1.58823 -1.10602 -2.54052 +H 0.45645 -0.64354 -1.25407 +H 3.31642 -1.65543 -0.81630 +H 2.19095 -1.19654 0.46330 +H 2.11329 1.14776 -0.45415 +H 3.22843 0.69329 -1.72507 +H 4.97304 0.13050 -0.01925 +H 3.83519 0.58928 1.27876 +H 6.72046 4.06947 1.37279 +H 5.37749 4.33305 0.08487 + +15 +-1472.35 +C 0.85811 -0.25286 -0.06751 +C 2.33345 -0.17739 0.14677 +C 3.04936 0.95371 0.05092 +C 4.51765 0.93537 0.28237 +O 5.14150 -0.08215 0.56121 +N 5.09891 2.18621 0.14835 +N 6.49166 2.33063 0.33381 +H 0.63524 -0.94211 -0.88764 +H 0.42551 0.72205 -0.31355 +H 0.36862 -0.62494 0.83768 +H 2.83241 -1.11368 0.39517 +H 2.57962 1.89761 -0.19417 +H 4.55198 3.00829 -0.09239 +H 6.94501 1.62022 -0.25402 +H 6.70220 2.00236 1.28363 + +15 +-1469.98 +C 0.97846 0.07471 0.04232 +C 2.37684 -0.46378 -0.00211 +C 2.67043 -1.74636 0.27141 +C 3.42014 0.51868 -0.43347 +O 3.14482 1.45992 -1.17301 +N 4.67311 0.33212 0.12619 +N 5.70405 1.25926 -0.14564 +H 0.92373 0.94470 0.70521 +H 0.26630 -0.66944 0.41468 +H 0.64987 0.37661 -0.95792 +H 1.89061 -2.44548 0.56034 +H 3.67232 -2.15379 0.18514 +H 4.82380 -0.36775 0.84774 +H 5.28078 2.19491 -0.09690 +H 5.93336 1.16777 -1.14132 + +18 +-1765.89 +C 0.69938 1.07191 -0.39893 +N -0.43204 0.25166 0.02952 +C 0.87497 -0.38599 -0.07716 +C 1.57423 -0.89268 1.15699 +C 1.33810 -0.25249 2.55393 +C 1.55526 -1.65517 3.15622 +C 1.09993 -2.22642 1.79950 +H 0.71045 1.38084 -1.43617 +H 1.04611 1.80796 0.31474 +H -1.02452 0.00158 -0.76443 +H 1.01447 -1.08146 -0.89687 +H 2.65196 -0.93332 0.92993 +H 0.32792 0.13912 2.72125 +H 2.06486 0.50656 2.85559 +H 2.60096 -1.87399 3.39930 +H 0.92777 -1.90770 4.01420 +H 1.62446 -3.12603 1.46671 +H 0.01912 -2.40001 1.73324 + +17 +-1611.5 +C 1.04259 -0.43576 0.29051 +C 2.40361 -0.06115 -0.29259 +C 2.79813 -1.04630 -1.39111 +C 2.38808 1.36994 -0.82427 +O 2.53855 1.66327 -2.00746 +N 2.19623 2.32906 0.16497 +N 2.24110 3.69664 -0.18052 +H 0.78137 0.20367 1.14001 +H 1.04084 -1.47216 0.64408 +H 0.24944 -0.32758 -0.45763 +H 3.16111 -0.11180 0.49965 +H 2.07482 -1.03820 -2.21413 +H 2.85469 -2.06677 -0.99805 +H 3.77840 -0.79195 -1.80879 +H 2.22464 2.07260 1.14945 +H 1.32936 3.93900 -0.58168 +H 2.87470 3.77810 -0.98803 + +17 +-1585.54 +C 1.18134 -0.15356 0.11950 +C 2.53403 0.48624 -0.07971 +C 3.73318 -0.44670 -0.16123 +C 4.01255 -0.78940 -1.61751 +O 4.69241 0.27688 -2.27146 +N 2.57488 1.77955 -0.23250 +N 3.78811 2.33687 -0.42718 +H 0.39713 0.60773 0.16686 +H 1.18251 -0.72323 1.05214 +H 0.97347 -0.82734 -0.71503 +H 3.48917 -1.35970 0.39328 +H 4.60391 0.01143 0.31602 +H 3.09346 -1.00227 -2.17347 +H 4.65868 -1.67038 -1.67853 +H 4.29881 1.11110 -1.93180 +H 3.66262 3.31091 -0.72305 +H 4.28473 2.42119 0.46598 + +13 +-1312.18 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.08248 -0.00667 0.00062 +O 5.68116 -1.07215 0.09471 +N 5.74898 1.20268 -0.10613 +N 5.11888 2.45988 -0.21716 +H 0.60614 1.02094 0.01130 +H 0.60591 -0.52016 0.87845 +H 0.60593 -0.50056 -0.88977 +H 6.76539 1.14940 -0.10139 +H 4.50314 2.59002 0.59096 +H 4.50339 2.44648 -1.03578 + +17 +-1583. +C 1.32355 0.29791 1.56952 +C 1.85758 0.62911 0.18841 +C 2.74148 1.86134 0.22148 +C 2.06804 3.20775 0.47445 +O 2.34282 4.10997 -0.58388 +N 4.02311 1.70019 0.03042 +N 4.78463 2.81763 0.07220 +H 0.73834 -0.62585 1.53912 +H 0.67639 1.09540 1.94727 +H 2.14081 0.16590 2.28630 +H 1.03181 0.81051 -0.50831 +H 2.43593 -0.21908 -0.19572 +H 2.43712 3.62882 1.41475 +H 0.98481 3.08691 0.54848 +H 3.30753 4.00230 -0.73656 +H 5.66224 2.63010 -0.42595 +H 5.10069 2.98355 1.03401 + +17 +-1611.86 +C 1.34730 -0.50679 -0.10443 +C 2.86359 -0.40488 -0.13430 +C 3.32971 1.04351 -0.01888 +C 4.84118 1.16139 -0.02242 +O 5.61045 0.21179 -0.14012 +N 5.27455 2.47489 0.12158 +N 6.65527 2.75919 0.07606 +H 1.03592 -1.55250 -0.19047 +H 0.90001 0.05050 -0.93358 +H 0.94622 -0.10926 0.83337 +H 3.23799 -0.84495 -1.06635 +H 3.28196 -0.99924 0.68677 +H 2.95342 1.48406 0.91184 +H 2.93864 1.62967 -0.85894 +H 4.61171 3.24744 0.11299 +H 7.07818 2.07809 -0.56950 +H 7.05168 2.48925 0.98233 + +14 +-1386.2 +C 0.97685 -0.15659 -0.05085 +C 2.45914 0.01475 -0.00284 +C 3.07690 1.20580 0.01486 +C 4.55793 1.28133 0.06261 +O 5.29048 0.29758 0.08608 +N 5.03846 2.56181 0.07828 +O 6.44223 2.71086 0.12408 +H 0.69549 -0.72094 -0.94527 +H 0.45002 0.80275 -0.07274 +H 0.63703 -0.71277 0.82826 +H 3.04853 -0.90150 0.01819 +H 2.51655 2.13208 -0.00518 +H 4.48330 3.40972 0.06147 +H 6.74871 1.77683 0.13359 + +14 +-1383.69 +C 1.04451 -0.08233 0.46026 +C 2.31787 -0.62894 -0.11254 +C 2.54383 -1.94644 -0.25143 +C 3.30084 0.39973 -0.57089 +O 2.95375 1.53925 -0.87394 +N 4.61876 0.02736 -0.52974 +O 5.55920 1.06152 -0.74845 +H 1.25680 0.55405 1.32572 +H 0.37084 -0.87954 0.79261 +H 0.50883 0.51218 -0.28743 +H 1.80416 -2.67420 0.07144 +H 3.43977 -2.34762 -0.71359 +H 4.95067 -0.79019 -0.03272 +H 4.97861 1.83580 -0.92080 + +16 +-1525.53 +C 1.04411 -0.33261 0.23131 +C 2.44589 0.07284 -0.21924 +C 2.93817 -0.85618 -1.32652 +C 2.46714 1.52588 -0.67876 +O 2.73599 1.88792 -1.82288 +N 2.16646 2.43644 0.30896 +O 2.31108 3.79556 -0.05894 +H 0.70774 0.27088 1.08076 +H 1.02229 -1.38246 0.54153 +H 0.31573 -0.19864 -0.57605 +H 3.13480 -0.01351 0.63059 +H 2.28698 -0.80971 -2.20649 +H 2.96865 -1.89453 -0.98003 +H 3.94843 -0.57909 -1.64704 +H 2.26774 2.22491 1.29569 +H 2.56192 3.72965 -1.00750 + +14 +-1379.19 +C 1.28880 -0.18568 -0.32413 +C 2.57336 0.47334 0.11146 +C 3.78656 -0.41019 0.26255 +C 4.58948 -0.45161 -1.00213 +O 4.81365 -1.48821 -1.61946 +N 2.57361 1.76167 0.28561 +O 3.83913 2.23553 0.64307 +H 0.49220 0.55460 -0.43682 +H 0.98870 -0.92316 0.42496 +H 1.44669 -0.68906 -1.28186 +H 3.46327 -1.42558 0.51424 +H 4.42945 -0.06087 1.07528 +H 4.99774 0.51423 -1.34757 +H 3.66953 3.18502 0.79982 + +16 +-1510.6 +C 1.10547 -0.12443 -0.17990 +C 2.40457 0.61839 0.01473 +C 3.66269 -0.21185 0.19879 +C 4.32010 -0.46328 -1.15119 +O 5.01829 0.68711 -1.61012 +N 2.37586 1.91836 -0.03602 +O 3.64497 2.47996 0.12351 +H 0.27353 0.57556 -0.29070 +H 0.92083 -0.76415 0.68665 +H 1.17281 -0.74353 -1.07752 +H 3.37340 -1.16579 0.65266 +H 4.34707 0.29195 0.88805 +H 3.58935 -0.74792 -1.91421 +H 5.05252 -1.27118 -1.06296 +H 4.49316 1.47055 -1.34730 +H 3.44551 3.43306 0.20072 + +18 +-1756.36 +C 0.61947 0.31386 -0.75996 +C 0.06271 1.28655 0.24445 +N 0.16719 -0.13553 0.55177 +C 1.27592 -0.43899 1.46050 +C 0.71742 -0.57920 2.89775 +C 1.59088 -1.84678 3.02295 +C 1.49216 -1.97177 1.48625 +H -0.00831 0.02809 -1.59544 +H 1.68266 0.32821 -0.96574 +H -0.94231 1.65966 0.08973 +H 0.74021 1.97420 0.73490 +H 2.19652 0.15291 1.38186 +H -0.35683 -0.78719 2.97991 +H 0.97147 0.23342 3.58455 +H 2.60616 -1.65058 3.38629 +H 1.15766 -2.66947 3.59691 +H 2.39691 -2.32992 0.98724 +H 0.64270 -2.58465 1.15872 + +12 +-1225.13 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.08144 -0.00251 -0.02084 +O 5.68376 -1.06325 -0.14558 +N 5.73530 1.20297 0.04236 +O 5.04106 2.30388 0.58813 +H 0.60607 1.02091 0.01187 +H 0.60593 -0.52065 0.87817 +H 0.60592 -0.50012 -0.89002 +H 6.72301 1.13983 0.26681 +H 4.74351 2.77404 -0.21412 + +14 +-1375.68 +C 1.17487 -0.52332 0.20553 +C 2.44581 0.26298 -0.05805 +C 2.17677 1.74807 0.01708 +C 2.25026 2.39023 1.38713 +O 2.44896 1.71659 2.38703 +N 1.86914 2.39517 -1.06953 +O 1.62852 3.75112 -0.83258 +H 1.37091 -1.59768 0.13988 +H 0.39977 -0.27133 -0.52560 +H 0.77388 -0.30839 1.20103 +H 2.82718 0.02393 -1.05748 +H 3.22552 -0.01049 0.66028 +H 2.12307 3.48205 1.41449 +H 1.40784 4.08492 -1.72455 + +16 +-1508.09 +C 2.09727 -0.35476 1.43214 +C 2.28185 0.14482 0.01138 +C 2.97935 1.48750 0.01297 +C 2.12335 2.73165 0.21916 +O 2.22812 3.59631 -0.89985 +N 4.27319 1.51095 -0.13188 +O 4.77779 2.81591 -0.09157 +H 1.59982 -1.33004 1.43328 +H 1.48944 0.34076 2.02108 +H 3.06253 -0.46199 1.93898 +H 1.31367 0.24185 -0.48926 +H 2.88163 -0.57141 -0.56036 +H 2.45294 3.26049 1.11944 +H 1.07325 2.45588 0.34455 +H 3.18995 3.72511 -1.02024 +H 5.74121 2.66655 -0.16208 + +16 +-1525.9 +C 3.05300 -1.16576 0.19455 +C 3.87454 -0.38296 -0.81643 +C 3.83598 1.11549 -0.52994 +C 4.65445 1.90849 -1.52641 +O 5.29151 1.42043 -2.45644 +N 4.63230 3.26464 -1.29321 +O 5.28127 4.05719 -2.26927 +H 3.09028 -2.23543 -0.03381 +H 2.00478 -0.85086 0.17668 +H 3.43842 -1.02132 1.20886 +H 3.49132 -0.58021 -1.82479 +H 4.91066 -0.74135 -0.79602 +H 4.22941 1.31566 0.47359 +H 2.80149 1.47649 -0.57123 +H 3.90086 3.71820 -0.75682 +H 5.64730 3.37935 -2.88029 + +12 +-1301.69 +C 0.96924 -0.00657 -0.00746 +C 2.31404 0.00000 0.00000 +C 3.01704 -1.21763 0.00000 +N 3.59255 -2.21444 0.00000 +C 3.14740 1.21125 -0.04392 +C 2.91018 2.32011 0.95778 +O 4.10201 1.53262 0.98473 +H 0.40105 0.91791 -0.03038 +H 0.40239 -0.93412 0.00898 +H 3.42075 1.51131 -1.05191 +H 2.20573 2.17570 1.76841 +H 2.99591 3.34554 0.61706 + +18 +-1712.18 +C 1.17789 0.23841 0.09878 +C 2.66990 -0.10818 -0.01381 +C 3.07607 -1.02708 1.14733 +N 2.88918 -0.84640 -1.26653 +C 3.48257 1.16749 -0.10023 +C 3.73841 2.05091 1.09918 +O 4.74754 1.17675 0.57613 +H 0.85073 0.87634 -0.73086 +H 0.97180 0.78502 1.02612 +H 0.55307 -0.66220 0.09728 +H 2.93003 -0.53745 2.11616 +H 4.13074 -1.31938 1.08277 +H 2.47954 -1.94728 1.15687 +H 2.49101 -0.33423 -2.05130 +H 2.39809 -1.73839 -1.23187 +H 3.42032 1.65782 -1.06444 +H 3.30119 1.79709 2.05534 +H 3.86864 3.11297 0.93365 + +14 +-1447.67 +C 1.12002 0.17510 0.04164 +C 2.60314 -0.15192 -0.07619 +C 2.88826 -0.86162 -1.33374 +N 3.08300 -1.42356 -2.33065 +C 3.42995 1.09875 -0.15266 +C 3.82383 1.84148 1.10166 +O 4.74396 0.98736 0.41013 +H 0.91626 0.72688 0.96568 +H 0.51612 -0.73900 0.05110 +H 0.77446 0.79401 -0.79490 +H 2.90594 -0.77012 0.77718 +H 3.30332 1.67730 -1.06088 +H 3.45137 1.50198 2.06049 +H 3.99251 2.90962 1.03650 + +18 +-1712.06 +C 1.21573 0.14380 0.20848 +C 2.68803 -0.07635 -0.15400 +C 2.84709 -0.92863 -1.42825 +N 2.28092 -2.26910 -1.28164 +C 3.36514 1.25660 -0.34147 +C 4.13089 1.90713 0.78179 +O 4.79750 1.20873 -0.27866 +H 1.12673 0.78456 1.09238 +H 0.71226 -0.80203 0.43131 +H 0.67615 0.63420 -0.60922 +H 3.16445 -0.60706 0.68194 +H 3.90954 -1.02354 -1.68029 +H 2.36344 -0.43076 -2.27646 +H 2.76574 -2.75840 -0.52932 +H 2.46907 -2.80384 -2.12926 +H 2.91479 1.88223 -1.10164 +H 4.12857 1.44353 1.76070 +H 4.20942 2.98753 0.79365 + +18 +-1712.32 +C 2.94573 -1.03722 -0.91045 +C 2.43313 -0.08519 0.16294 +C 3.09393 1.30475 0.10915 +N 2.41171 2.20223 1.04639 +C 4.57310 1.23646 0.39393 +C 5.31167 2.18899 1.30550 +O 4.92204 0.87908 1.74263 +H 2.38887 -1.97884 -0.87292 +H 4.00430 -1.27314 -0.76743 +H 2.81722 -0.60779 -1.90955 +H 2.58907 -0.54580 1.14638 +H 1.34885 0.01822 0.02893 +H 2.96444 1.72338 -0.89613 +H 2.55746 1.83762 1.99070 +H 1.40745 2.16363 0.88655 +H 5.13613 0.78325 -0.41204 +H 4.79109 3.04055 1.72508 +H 6.36595 2.36028 1.12104 + +20 +-1860.52 +C 1.39850 -0.88915 1.83660 +C 2.90018 -0.74704 1.64074 +C 3.22288 0.16265 0.45482 +N 4.67540 0.28938 0.30905 +C 5.00884 1.19009 -0.80798 +C 6.53303 1.29317 -0.94365 +O 7.09496 -0.00912 -1.07648 +H 1.18739 -1.54290 2.68871 +H 0.92594 -1.32339 0.94960 +H 0.93491 0.08315 2.03193 +H 3.33664 -1.74048 1.48213 +H 3.34147 -0.34150 2.55925 +H 2.77143 1.14893 0.61699 +H 2.79119 -0.26348 -0.45868 +H 5.06553 0.66822 1.17416 +H 4.58424 2.18816 -0.65173 +H 4.60086 0.77262 -1.73556 +H 6.97421 1.76807 -0.06070 +H 6.80467 1.88139 -1.82581 +H 6.51749 -0.58626 -0.53576 + +18 +-1787.24 +C 1.86762 0.16828 -0.74545 +N 1.78403 -0.05151 0.69161 +C 0.52841 0.03469 -0.05615 +C -0.35525 1.23808 0.15806 +C -1.76028 0.72252 -0.16218 +C -1.70452 -0.75009 0.22997 +C -0.32160 -1.19390 -0.24830 +H 2.20124 1.15209 -1.05261 +H 2.24144 -0.65521 -1.34110 +H 2.00888 -1.01925 0.92810 +H -0.30613 1.56888 1.20197 +H -0.09084 2.08118 -0.48821 +H -2.53721 1.27352 0.37528 +H -1.95678 0.81312 -1.23729 +H -2.50937 -1.33825 -0.21954 +H -1.77345 -0.84745 1.32032 +H -0.35913 -1.45690 -1.31179 +H 0.03175 -2.06429 0.31312 + +16 +-1579.68 +C 0.95079 -0.89878 -1.24821 +C 1.81699 -0.57971 -0.27930 +C 2.46871 0.75993 -0.13033 +N 3.91822 0.59131 -0.18354 +C 4.58806 1.89360 -0.10547 +C 6.08388 1.66910 -0.14636 +O 6.78936 1.97255 -1.10533 +H 0.51367 -1.89255 -1.29484 +H 0.65928 -0.18686 -2.01451 +H 2.07409 -1.32978 0.46715 +H 2.17321 1.18369 0.83654 +H 2.12878 1.44407 -0.91705 +H 4.15271 0.16301 -1.08252 +H 4.35553 2.40895 0.83229 +H 4.30771 2.53766 -0.94593 +H 6.51737 1.18796 0.74750 + +16 +-1608.06 +C 0.73125 0.67646 -0.12710 +C 2.01593 -0.02087 0.18822 +C 3.21934 0.55711 0.06933 +N 4.43712 -0.04625 0.34723 +C 4.51600 -1.42379 0.81098 +C 5.62789 0.66047 0.19658 +O 6.75857 0.24166 0.41556 +H 0.19770 0.13522 -0.91460 +H 0.88884 1.70503 -0.46706 +H 0.09487 0.70501 0.76287 +H 1.91355 -1.04740 0.52770 +H 3.27601 1.58989 -0.27300 +H 4.04763 -2.08283 0.07383 +H 4.00188 -1.50896 1.77316 +H 5.55129 -1.74796 0.94690 +H 5.46980 1.69409 -0.15660 + +16 +-1617.93 +C 0.78762 0.01978 0.03062 +C 2.26351 -0.03376 0.25955 +C 3.10535 0.92720 -0.13769 +N 4.45497 0.84914 0.08869 +C 5.34807 1.83150 -0.30000 +C 6.77464 1.52531 0.07371 +O 5.03963 2.87597 -0.86684 +H 0.46896 -0.85231 -0.54833 +H 0.48473 0.91972 -0.51378 +H 0.26150 0.00721 0.98995 +H 2.63317 -0.91366 0.77959 +H 2.75432 1.81764 -0.65881 +H 4.81090 0.03378 0.57218 +H 6.93923 0.44900 0.17623 +H 7.01170 2.01899 1.01973 +H 7.43961 1.89635 -0.71136 + +16 +-1616. +C 1.21474 -0.03757 -0.91814 +C 2.01804 -0.52065 0.25824 +C 1.96348 -1.80084 0.65518 +N 2.82831 0.35597 0.95175 +C 3.02212 1.70435 0.69361 +C 3.98896 2.33656 1.66220 +O 2.51361 2.35429 -0.21281 +H 1.87091 0.34419 -1.70690 +H 0.51512 0.74811 -0.61503 +H 0.61847 -0.84388 -1.36019 +H 1.33812 -2.52174 0.13626 +H 2.53169 -2.17578 1.49968 +H 3.34321 -0.02970 1.73460 +H 3.73596 2.05958 2.68953 +H 3.93344 3.42557 1.57637 +H 5.00569 2.00925 1.42917 + +20 +-1861.53 +C 0.07065 -0.74610 1.14597 +C 1.27335 -0.89580 0.21364 +C 1.43697 -2.36607 -0.17975 +N 1.13601 -0.10625 -1.01972 +C 1.14323 1.34689 -0.77383 +C 1.11254 2.08973 -2.11715 +O 0.01351 1.62808 -2.89939 +H 0.00582 0.26383 1.56199 +H 0.14786 -1.43722 1.99266 +H -0.87001 -0.96161 0.62431 +H 2.18146 -0.58948 0.74772 +H 0.56097 -2.73616 -0.72585 +H 1.56789 -2.99359 0.70915 +H 2.31816 -2.51023 -0.81571 +H 1.91566 -0.33453 -1.64015 +H 2.02916 1.65141 -0.20613 +H 0.24529 1.62668 -0.21277 +H 2.03259 1.91336 -2.68328 +H 1.00028 3.16654 -1.96203 +H -0.10181 0.68996 -2.64240 + +20 +-1869.5 +C 1.01608 -0.22736 -0.07684 +C 2.54991 -0.23333 0.03402 +C 2.96296 -1.08076 1.24562 +N 3.10756 -0.85828 -1.17796 +C 3.05613 1.22649 0.15724 +C 4.57400 1.39342 0.25869 +O 5.22473 0.92699 -0.91408 +H 0.67887 0.34857 -0.94650 +H 0.56102 0.22098 0.81385 +H 0.61615 -1.24335 -0.17581 +H 2.61924 -0.62203 2.17961 +H 4.04962 -1.20118 1.31234 +H 2.53078 -2.08736 1.19407 +H 2.73404 -0.38269 -2.00407 +H 2.76882 -1.82022 -1.25010 +H 2.59909 1.69433 1.03858 +H 2.70910 1.79385 -0.71736 +H 4.98522 0.86472 1.12333 +H 4.82198 2.45369 0.37544 +H 4.78364 0.07899 -1.14413 + +18 +-1745.44 +C 1.14191 -0.02573 0.08055 +C 2.61501 0.10299 -0.31508 +C 3.18884 -1.25511 -0.72105 +N 2.79378 1.13643 -1.34677 +C 2.52513 0.82660 -2.74095 +C 2.99243 2.45065 -0.95746 +O 3.08661 2.85297 0.19458 +H 0.74399 0.93461 0.42491 +H 1.01898 -0.75160 0.89101 +H 0.52737 -0.35451 -0.76375 +H 3.16240 0.43148 0.57755 +H 2.63915 -1.69449 -1.55979 +H 3.13797 -1.96020 0.11535 +H 4.23835 -1.15897 -1.01799 +H 3.27232 0.11390 -3.10133 +H 2.57494 1.72597 -3.36204 +H 1.52458 0.39463 -2.83162 +H 3.08331 3.14178 -1.81175 + +18 +-1758.24 +C 0.93175 -0.36228 -0.13661 +C 2.45346 -0.29892 -0.05565 +C 3.08897 -1.30879 -1.00863 +N 2.91226 1.05006 -0.35439 +C 4.12158 1.52317 0.10459 +C 4.45760 2.90002 -0.39944 +O 4.87449 0.89022 0.83643 +H 0.47714 0.35417 0.55636 +H 0.56717 -1.36185 0.12141 +H 0.57576 -0.11765 -1.14368 +H 2.76192 -0.54378 0.96781 +H 2.82774 -1.08978 -2.04997 +H 2.75449 -2.32576 -0.77875 +H 4.18138 -1.28877 -0.93275 +H 2.45423 1.55672 -1.10080 +H 4.89552 2.82362 -1.39789 +H 5.17514 3.37095 0.27844 +H 3.56159 3.52610 -0.43732 + +18 +-1726.58 +C 0.65811 -0.53486 0.16793 +C 2.15362 -0.60495 -0.15760 +C 2.44678 -1.88596 -0.94093 +N 2.51614 0.60697 -0.90732 +C 3.96602 0.74128 -1.09518 +C 4.24007 2.04647 -1.81392 +O 4.93068 2.94795 -1.34595 +H 0.42498 0.35438 0.76410 +H 0.34642 -1.41029 0.74813 +H 0.05005 -0.50152 -0.74319 +H 2.70126 -0.63079 0.79310 +H 1.97805 -1.86509 -1.93137 +H 2.06169 -2.76199 -0.40757 +H 3.52164 -2.03878 -1.07509 +H 2.18878 1.42010 -0.37901 +H 4.37062 -0.05525 -1.72623 +H 4.49407 0.75094 -0.13638 +H 3.79097 2.14042 -2.81853 + +14 +-1474.78 +C 1.01415 -0.20490 -0.10700 +C 2.52070 -0.01514 0.01518 +C 3.23828 -0.77618 -1.01247 +N 3.79722 -1.36975 -1.83804 +C 2.86142 1.46157 -0.05305 +C 2.95497 2.13291 -1.40258 +O 2.99522 2.12085 0.98162 +H 0.48417 0.37675 0.65532 +H 0.74038 -1.25837 0.01896 +H 0.64149 0.11834 -1.08576 +H 2.84324 -0.37575 0.99999 +H 2.06362 1.91479 -1.99530 +H 3.85344 1.79933 -1.92675 +H 3.01695 3.21652 -1.26440 + +16 +-1638.25 +C -1.04826 -0.03279 1.10740 +C -0.61504 1.01554 0.04559 +C 0.90691 1.28865 0.00327 +C 1.63975 -0.03135 -0.02927 +C 0.92803 -1.17144 -0.03627 +C -0.55871 -1.03616 0.02453 +N -1.01102 -0.01615 -0.98884 +H -0.51891 -0.02206 2.06445 +H -2.12719 -0.06625 1.30265 +H -1.21133 1.93319 0.02186 +H 1.16145 1.87628 -0.88571 +H 1.20961 1.85872 0.88813 +H 2.72297 -0.03812 -0.07569 +H 1.38795 -2.15088 -0.08124 +H -1.08332 -1.99458 -0.01882 +H -2.01575 -0.04806 -1.15625 + +20 +-1862.12 +C 1.23195 -0.11020 0.73920 +C 2.40953 -0.13472 -0.24283 +C 2.27688 -1.28963 -1.25442 +N 1.14270 -1.13477 -2.16092 +C 2.56227 1.25251 -0.90455 +C 3.77590 1.37940 -1.82017 +O 4.97407 1.10551 -1.10540 +H 1.41065 0.62250 1.53358 +H 1.10010 -1.08800 1.21403 +H 0.29370 0.15962 0.24396 +H 3.31215 -0.33180 0.35103 +H 2.17137 -2.23835 -0.71505 +H 3.19291 -1.37404 -1.84833 +H 0.27297 -1.18132 -1.63188 +H 1.11995 -1.92702 -2.80248 +H 2.65652 2.00023 -0.10611 +H 1.65849 1.50838 -1.47027 +H 3.84283 2.39600 -2.22125 +H 3.71691 0.69519 -2.67077 +H 5.03988 1.76202 -0.39096 + +18 +-1720.81 +C 1.02217 -0.01666 -0.03011 +C 2.52628 -0.04663 0.02178 +C 3.14767 -1.41755 0.02474 +N 3.43128 -1.83208 -1.34394 +C 3.23691 1.10086 0.03066 +C 4.72588 1.22319 0.02374 +O 5.15635 1.27337 -1.32571 +H 0.62801 1.00497 -0.04899 +H 0.60260 -0.51761 0.84866 +H 0.66034 -0.52751 -0.92821 +H 2.47765 -2.13985 0.50521 +H 4.07400 -1.43572 0.60682 +H 2.55022 -1.92341 -1.84771 +H 3.83477 -2.76831 -1.32404 +H 2.70957 2.05223 -0.00782 +H 5.23337 0.39773 0.52886 +H 5.02931 2.14732 0.52489 +H 4.77448 0.48057 -1.75089 + +20 +-1868.38 +C 0.45450 0.93224 -0.43874 +C 1.64297 0.53780 0.42848 +C 2.83870 1.50132 0.31706 +N 2.48968 2.84921 0.78827 +C 4.03650 0.95341 1.12174 +C 5.30030 1.80163 0.98191 +O 5.13313 3.07495 1.59224 +H -0.32387 0.16424 -0.37854 +H 0.75015 1.03258 -1.48769 +H 0.01046 1.87698 -0.11069 +H 1.96429 -0.46710 0.12715 +H 1.31375 0.46032 1.47245 +H 3.13671 1.57712 -0.73610 +H 2.05847 2.77902 1.71262 +H 1.76381 3.24118 0.18410 +H 4.26426 -0.06227 0.77650 +H 3.76238 0.88521 2.18227 +H 5.56339 1.95018 -0.06964 +H 6.14114 1.30573 1.47582 +H 4.24759 3.38885 1.30014 + +16 +-1605.4 +C 2.31255 0.01980 1.50154 +C 2.89496 0.27829 0.11905 +C 3.12649 1.76071 -0.13533 +N 2.00960 2.49097 -0.49410 +C 4.37814 2.24078 -0.02378 +C 4.76503 3.63502 -0.31019 +O 5.90791 4.03019 -0.11055 +H 2.16013 -1.05415 1.65142 +H 1.34541 0.51761 1.63018 +H 2.98719 0.37742 2.28756 +H 2.21907 -0.12208 -0.64639 +H 3.83135 -0.28351 0.01788 +H 1.12608 2.04831 -0.24553 +H 2.02315 3.47200 -0.22928 +H 5.20637 1.60399 0.27091 +H 3.98212 4.29619 -0.71056 + +20 +-1870.07 +C 0.95491 -0.04357 0.26654 +C 2.47703 -0.03654 0.34372 +C 3.10861 1.30328 -0.06644 +N 2.65521 2.41739 0.79681 +C 4.65952 1.27213 -0.01270 +C 5.29211 0.31997 -1.01649 +O 5.14460 2.59243 -0.29438 +H 0.57499 -1.05242 0.45865 +H 0.61035 0.26424 -0.72605 +H 0.51043 0.62283 1.01153 +H 2.84336 -0.82972 -0.31713 +H 2.78505 -0.30569 1.36127 +H 2.80163 1.55575 -1.08880 +H 2.78746 2.15959 1.77623 +H 1.64941 2.54529 0.67995 +H 5.00033 1.01446 0.99777 +H 4.94952 0.53904 -2.03291 +H 5.06424 -0.72351 -0.78590 +H 6.38107 0.43855 -1.02010 +H 4.46673 3.18204 0.09984 + +18 +-1724.52 +C 2.01614 -1.15278 -0.54555 +C 3.10260 -0.86370 0.48304 +C 3.75343 0.51469 0.29855 +N 4.63627 0.76968 1.45703 +C 5.09299 2.15407 1.51155 +C 4.55491 0.53021 -1.00469 +O 5.76610 0.33660 -1.08313 +H 1.55405 -2.12370 -0.33943 +H 2.42193 -1.18773 -1.56092 +H 1.23162 -0.39039 -0.51175 +H 3.86078 -1.65542 0.42477 +H 2.64947 -0.92691 1.48063 +H 2.97941 1.28922 0.24186 +H 5.45856 0.16567 1.36357 +H 4.24991 2.85192 1.53566 +H 5.74180 2.40784 0.66766 +H 5.66978 2.30600 2.42933 +H 3.95517 0.69270 -1.91729 + +18 +-1745.69 +C 1.19463 -0.34319 0.15843 +C 2.24054 -1.04008 1.01436 +C 3.64574 -0.51955 0.71113 +N 4.66755 -1.17610 1.51841 +C 5.20219 -2.44486 1.06381 +C 4.99425 -0.66869 2.75961 +O 4.52150 0.33891 3.26870 +H 0.19643 -0.72805 0.38957 +H 1.38474 -0.51133 -0.90654 +H 1.19325 0.73593 0.34102 +H 2.19091 -2.12018 0.83411 +H 2.00358 -0.88590 2.07377 +H 3.68229 0.55913 0.90866 +H 3.89648 -0.66412 -0.34598 +H 4.39249 -3.17777 1.00973 +H 5.97023 -2.81520 1.74788 +H 5.64259 -2.30842 0.07253 +H 5.76282 -1.26548 3.27941 + +18 +-1756.68 +C 1.91198 -1.29577 0.84311 +C 1.86738 -0.05410 -0.03591 +C 3.07815 0.85590 0.16449 +N 4.32445 0.22252 -0.21400 +C 4.74344 0.16619 -1.52378 +C 6.03751 -0.57570 -1.72607 +O 4.12668 0.66376 -2.45969 +H 0.99435 -1.87876 0.71759 +H 2.00105 -1.02608 1.89999 +H 2.75643 -1.93970 0.57881 +H 0.95917 0.51246 0.20090 +H 1.79144 -0.35991 -1.08579 +H 3.16922 1.15101 1.21558 +H 2.95300 1.76656 -0.43150 +H 4.83217 -0.29317 0.49167 +H 6.51058 -0.83640 -0.77531 +H 6.72699 0.05833 -2.29024 +H 5.83844 -1.49435 -2.28414 + +18 +-1725.12 +C -0.22408 1.48536 0.50150 +C 1.00747 0.64570 0.80491 +C 2.26902 1.27052 0.20799 +N 3.42676 0.42577 0.51016 +C 4.65094 1.00889 -0.05347 +C 5.82257 0.12239 0.30987 +O 6.55232 -0.41176 -0.52141 +H -1.11156 1.03390 0.95537 +H -0.39308 1.55575 -0.57756 +H -0.11657 2.49893 0.89982 +H 0.85789 -0.36411 0.40313 +H 1.11563 0.54904 1.89238 +H 2.41395 2.27066 0.63334 +H 2.14923 1.37590 -0.87690 +H 3.27962 -0.49596 0.09244 +H 4.84686 2.00016 0.36924 +H 4.58973 1.08589 -1.14353 +H 6.00839 -0.00346 1.39046 + +15 +-1436.2 +C 0.83602 -0.06924 -0.12947 +C 2.31466 0.01811 -0.30010 +C 3.05933 1.06155 0.08794 +N 4.41415 1.06809 -0.09845 +C 5.03039 2.14990 0.25493 +N 6.38611 2.33860 0.13729 +O 7.09647 1.13361 0.04923 +H 0.58222 -0.94274 0.47879 +H 0.35371 -0.17803 -1.10579 +H 0.42196 0.81837 0.35900 +H 2.80559 -0.82908 -0.77262 +H 2.57812 1.91542 0.56246 +H 4.52627 3.03847 0.67679 +H 6.81511 3.01915 0.75992 +H 6.43672 0.51805 -0.34392 + +16 +-1632.12 +C -1.00480 -0.01656 1.05808 +C -0.54295 -1.07334 0.00397 +C -1.05491 0.00791 -1.00099 +N -0.67973 1.04135 0.03246 +C 0.79927 1.23550 -0.00123 +C 1.59923 -0.05208 -0.03601 +C 0.94334 -1.22345 -0.03396 +H -0.44768 0.03638 2.00046 +H -2.07342 -0.06543 1.30737 +H -1.07504 -2.02746 0.00559 +H -2.13442 -0.03563 -1.19911 +H -0.54425 0.08355 -1.96782 +H 1.05341 1.83639 -0.88222 +H 1.09630 1.81546 0.88035 +H 2.68177 -0.00220 -0.06170 +H 1.42573 -2.19164 -0.05723 + +15 +-1502.12 +C 0.72159 0.01490 0.05673 +C 2.18709 0.03657 0.34837 +C 3.02190 0.96043 -0.14231 +N 4.36125 0.95308 0.14331 +C 5.23749 1.91140 -0.29486 +N 6.51987 1.65930 0.08637 +O 4.96051 2.90710 -0.94818 +H 0.45322 -0.92708 -0.43117 +H 0.41660 0.83745 -0.59789 +H 0.15508 0.09306 0.98964 +H 2.55649 -0.75360 0.99608 +H 2.67405 1.76174 -0.79308 +H 4.71877 0.26068 0.78462 +H 6.82471 0.69777 0.08723 +H 7.18227 2.31319 -0.31308 + +15 +-1432.42 +C 0.81334 -0.23514 -0.48909 +C 2.24184 -0.23373 -0.00905 +C 2.87927 -1.38127 0.26066 +N 2.94748 0.94373 0.03338 +C 2.38300 1.94641 0.62602 +N 2.95795 3.18879 0.74619 +O 4.35583 3.15015 0.64289 +H 0.69847 0.42153 -1.35670 +H 0.13981 0.10867 0.30294 +H 0.48675 -1.23679 -0.79031 +H 2.38365 -2.34253 0.19046 +H 3.92479 -1.37633 0.55054 +H 1.38312 1.90955 1.09207 +H 2.62399 3.77934 1.50406 +H 4.51295 2.35098 0.09017 + +15 +-1500.64 +C 1.14545 -0.68338 -1.06173 +C 2.30003 -0.36698 -0.15132 +C 2.56345 -1.12147 0.92613 +N 3.10433 0.72175 -0.41444 +C 3.03447 1.57446 -1.48724 +N 3.95370 2.57881 -1.40000 +O 2.28427 1.51358 -2.45000 +H 1.50017 -0.92648 -2.06855 +H 0.45060 0.16098 -1.11662 +H 0.57325 -1.54742 -0.70541 +H 1.95162 -1.98567 1.16786 +H 3.38869 -0.91036 1.59767 +H 3.89578 0.87004 0.19474 +H 4.12031 2.97551 -0.48749 +H 3.85123 3.26150 -2.14143 + +15 +-1444.18 +C 0.97077 0.14044 0.11363 +C 2.43696 -0.07554 -0.08494 +C 3.04177 -1.25351 -0.29996 +N 2.48513 -2.50825 -0.36224 +C 3.27195 1.16105 -0.06541 +N 4.56579 1.18221 -0.10446 +O 5.00186 2.51233 -0.06450 +H 0.58345 0.83918 -0.63560 +H 0.78085 0.56021 1.10701 +H 0.39111 -0.78293 0.02691 +H 4.11995 -1.29121 -0.46295 +H 1.57709 -2.59500 0.08493 +H 3.12619 -3.25225 -0.09332 +H 2.69950 2.10530 -0.00592 +H 5.97126 2.41408 -0.11191 + +15 +-1498.67 +C 0.96837 0.08535 -0.14547 +C 2.44254 -0.11931 0.01604 +C 3.08238 -1.30009 -0.01281 +N 2.56651 -2.55671 -0.21946 +C 3.21725 1.12933 0.26654 +N 4.40294 1.23363 -0.39244 +O 2.78099 2.04486 0.95121 +H 0.77105 0.84348 -0.91125 +H 0.52313 0.42210 0.79655 +H 0.44742 -0.82556 -0.45361 +H 4.15921 -1.34398 0.15137 +H 1.56212 -2.63100 -0.07549 +H 3.07698 -3.29612 0.26047 +H 4.68740 0.57688 -1.10488 +H 4.89647 2.11282 -0.31771 + +17 +-1576.84 +C 1.02996 0.04878 -0.01611 +C 2.55701 -0.04241 0.02093 +C 3.02580 -0.80607 1.26197 +N 3.03764 -0.75165 -1.17987 +C 3.12868 1.37493 -0.00898 +N 3.36475 2.04965 1.07351 +O 3.83176 3.32195 0.72247 +H 0.68216 0.60378 -0.89571 +H 0.64656 0.57506 0.86601 +H 0.56830 -0.94490 -0.03938 +H 2.66559 -0.33189 2.18244 +H 4.12031 -0.83860 1.32058 +H 2.65744 -1.83859 1.26124 +H 2.60225 -0.36009 -2.01473 +H 2.73447 -1.72487 -1.14149 +H 3.27158 1.83637 -1.00375 +H 4.01291 3.72546 1.59199 + +17 +-1634.47 +C 0.83059 -0.26204 0.24091 +C 2.30897 0.03649 -0.01858 +C 3.18868 -0.68314 1.00821 +N 2.68591 -0.43737 -1.37771 +C 2.57749 1.56275 0.06160 +N 3.77901 1.94727 -0.47210 +O 1.82665 2.37875 0.58127 +H 0.18629 0.26643 -0.47154 +H 0.53353 0.05961 1.24580 +H 0.61656 -1.33371 0.15827 +H 2.97768 -0.32309 2.02197 +H 4.25550 -0.51089 0.82310 +H 3.01802 -1.76574 0.99469 +H 2.04295 -0.01656 -2.05154 +H 2.51376 -1.44196 -1.43168 +H 4.21293 1.30819 -1.13032 +H 3.96010 2.93745 -0.55127 + +17 +-1574.25 +C 1.19509 -0.03024 -0.17641 +C 2.31913 -0.59898 -1.03676 +C 2.51123 -2.08657 -0.75899 +N 1.93946 -0.41935 -2.44457 +C 2.93178 -0.22326 -3.24292 +N 2.80440 -0.03987 -4.59597 +O 1.51588 0.36611 -4.96787 +H 1.06096 1.03858 -0.37516 +H 1.41689 -0.15268 0.88870 +H 0.24112 -0.52642 -0.38697 +H 3.24344 -0.05892 -0.79368 +H 1.60472 -2.65559 -0.99316 +H 2.76110 -2.25828 0.29301 +H 3.32309 -2.49493 -1.37031 +H 3.98658 -0.20010 -2.91661 +H 3.54632 0.47047 -5.06946 +H 0.95600 0.00092 -4.24515 + +17 +-1642.43 +C 0.96844 -0.44498 0.12837 +C 2.42472 -0.42882 -0.33269 +C 2.90996 -1.84246 -0.63560 +N 2.58854 0.41317 -1.50927 +C 2.63806 1.77246 -1.40191 +N 2.69498 2.37490 -2.61666 +O 2.63867 2.41424 -0.36436 +H 0.62526 0.56207 0.38907 +H 0.84550 -1.08023 1.01205 +H 0.30777 -0.82320 -0.65963 +H 3.04077 -0.00924 0.47193 +H 2.32787 -2.29893 -1.44417 +H 2.82736 -2.48316 0.24871 +H 3.95933 -1.83300 -0.95018 +H 2.19434 0.07688 -2.37540 +H 3.24586 1.90903 -3.32204 +H 2.84725 3.37439 -2.55244 + +13 +-1365.61 +C 1.01149 -0.05704 -0.10646 +C 2.53250 -0.01677 -0.00794 +C 3.15186 -0.85562 -1.03982 +N 3.61552 -1.51202 -1.87757 +C 3.04481 1.40787 -0.11848 +N 2.78399 2.08972 -1.27326 +O 3.63387 1.96945 0.80177 +H 0.55557 0.60305 0.63964 +H 0.63642 -1.07248 0.06398 +H 0.65545 0.26295 -1.09269 +H 2.82699 -0.39264 0.97973 +H 2.51279 1.63314 -2.13545 +H 3.18519 3.01747 -1.35008 + +18 +-1747.92 +C -1.53946 0.77727 -0.03178 +C -1.54090 -0.77611 0.05101 +C -0.20121 -1.38386 0.55327 +C 0.86735 -0.74226 -0.24471 +N 2.07119 0.00239 -0.03382 +C 0.86836 0.72459 0.22755 +C -0.20506 1.37954 -0.55284 +H -2.37273 1.11885 -0.65575 +H -1.72147 1.16487 0.97938 +H -1.73860 -1.16316 -0.95729 +H -2.36631 -1.11497 0.68687 +H -0.08197 -1.21483 1.63029 +H -0.20530 -2.46698 0.39060 +H 0.73708 -0.98803 -1.29662 +H 2.54163 -0.29411 0.82253 +H 0.76335 0.98054 1.27963 +H -0.19876 2.46192 -0.38659 +H -0.10360 1.21177 -1.63163 + +21 +-2046.22 +C 1.15962 3.06806 -0.95138 +C 2.62961 3.06867 -0.56898 +C 3.20218 1.65162 -0.53053 +C 4.64713 1.66090 -0.12916 +C 5.58485 0.59908 -0.64894 +C 5.71252 2.02027 -1.13518 +C 6.87161 2.86032 -0.72029 +H 0.77641 4.09292 -0.98558 +H 0.56499 2.50712 -0.22344 +H 1.01060 2.61704 -1.93774 +H 2.75106 3.54721 0.41096 +H 3.19018 3.67712 -1.28866 +H 3.07662 1.17830 -1.51266 +H 2.64173 1.04399 0.19031 +H 4.77891 1.98096 0.89952 +H 5.20256 -0.13914 -1.34463 +H 6.33682 0.21215 0.02978 +H 5.40713 2.23526 -2.15272 +H 7.23187 2.60055 0.28107 +H 6.58728 3.91651 -0.71623 +H 7.70057 2.73218 -1.42346 + +17 +-1795. +C 0.56516 1.22339 0.66962 +C -0.85007 0.75138 0.42762 +C -0.86057 -0.01171 -0.85488 +C 0.54903 -0.01917 -1.40436 +C 1.25881 0.00041 -0.01112 +C 0.56559 -1.20354 0.70359 +C -0.84944 -0.73931 0.44873 +H 0.78025 2.16765 0.16036 +H 0.79836 1.29716 1.73592 +H -1.67777 1.34519 0.76423 +H -1.69798 -0.02137 -1.52550 +H 0.76572 -0.92729 -1.97424 +H 0.76533 0.87256 -1.99930 +H 2.34859 0.00046 -0.02092 +H 0.79891 -1.24735 1.77132 +H 0.78109 -2.16131 0.22098 +H -1.67734 -1.32330 0.80139 + +17 +-1576.15 +C 0.91124 0.09099 0.09158 +C 2.42584 0.00559 -0.07387 +C 2.84960 -0.72959 -1.35014 +N 2.38919 -2.11584 -1.37229 +C 2.98076 1.40745 -0.14100 +N 3.87879 1.80685 0.70017 +O 4.21521 3.13226 0.40405 +H 0.65111 0.69639 0.96701 +H 0.46929 -0.90065 0.22889 +H 0.44029 0.55809 -0.78052 +H 2.85454 -0.49693 0.80219 +H 3.94262 -0.71728 -1.44073 +H 2.45555 -0.21423 -2.23449 +H 2.78785 -2.62166 -0.58106 +H 2.74463 -2.57738 -2.20945 +H 2.59777 2.06886 -0.94026 +H 4.86927 3.34197 1.09696 + +17 +-1629.72 +C 0.93754 0.02082 -0.04104 +C 2.46786 0.00555 -0.08850 +C 2.99360 -0.79651 -1.28914 +N 2.63198 -2.21534 -1.21156 +C 3.01144 1.42863 -0.14724 +N 2.72337 2.21156 0.93259 +O 3.68809 1.87629 -1.06669 +H 0.57047 0.55565 0.84057 +H 0.52776 -0.99265 0.00217 +H 0.52295 0.52133 -0.92290 +H 2.85039 -0.44683 0.83637 +H 4.08579 -0.72079 -1.34861 +H 2.59363 -0.38349 -2.22281 +H 3.11126 -2.64520 -0.42082 +H 2.98590 -2.68963 -2.04297 +H 2.20323 1.88473 1.73474 +H 3.07785 3.15904 0.93358 + +17 +-1573.91 +C 3.24724 -1.13796 -0.08827 +C 2.76889 0.04878 0.73854 +C 3.19727 1.39075 0.13261 +N 2.60252 2.51349 0.87572 +C 4.70733 1.57486 0.15176 +N 5.39674 1.45134 1.24318 +O 6.74508 1.68465 0.95308 +H 2.88144 -2.07271 0.34878 +H 4.34002 -1.18933 -0.12161 +H 2.87349 -1.07623 -1.11545 +H 3.14691 -0.05639 1.76280 +H 1.67443 0.00390 0.79749 +H 2.86582 1.45337 -0.90989 +H 3.03385 2.54042 1.80349 +H 1.61231 2.33374 1.03500 +H 5.18356 1.84000 -0.80798 +H 7.16483 1.61692 1.83121 + +17 +-1633.17 +C 1.49820 -0.14899 1.45826 +C 2.92450 -0.18555 0.92732 +C 3.26420 0.98082 -0.00967 +N 3.14024 2.30283 0.65465 +C 4.69644 0.83913 -0.57214 +N 5.17003 1.98161 -1.16030 +O 5.35864 -0.19140 -0.56218 +H 1.28422 -1.06328 2.02178 +H 0.77481 -0.07871 0.63978 +H 1.34275 0.69787 2.13367 +H 3.06450 -1.13070 0.38760 +H 3.62397 -0.21021 1.77251 +H 2.58727 0.96654 -0.87258 +H 3.67847 2.27357 1.52287 +H 2.17001 2.43438 0.94086 +H 4.71079 2.85017 -0.90410 +H 6.13640 1.99672 -1.45296 + +17 +-1584.46 +C 2.46972 -1.20476 1.44692 +C 1.89921 -0.29903 0.36985 +C 2.56558 1.06513 0.41997 +N 2.11319 2.03218 1.28920 +C 0.76178 2.13942 1.77133 +N 3.58617 1.25106 -0.36785 +O 4.10560 2.54889 -0.21816 +H 2.00243 -2.19284 1.40071 +H 2.29700 -0.78928 2.44447 +H 3.54986 -1.33012 1.32132 +H 0.81667 -0.19804 0.49105 +H 2.07397 -0.74455 -0.61679 +H 2.58232 2.91559 1.10110 +H 0.48559 1.26566 2.36861 +H 0.05909 2.24334 0.93886 +H 0.66675 3.02299 2.40993 +H 4.87683 2.52499 -0.81401 + +17 +-1571.21 +C 1.98429 -1.17281 -1.45117 +C 2.29920 -0.58466 -0.08247 +C 3.23335 0.62108 -0.16161 +N 4.55737 0.17525 -0.60946 +C 5.38247 1.15012 -0.77974 +N 6.67810 0.99824 -1.20278 +O 7.16332 -0.30031 -1.00070 +H 1.28659 -2.00963 -1.34942 +H 2.88777 -1.54601 -1.94216 +H 1.52277 -0.42379 -2.10149 +H 2.74231 -1.36262 0.55154 +H 1.36021 -0.27582 0.39183 +H 3.31313 1.07071 0.83514 +H 2.81790 1.36985 -0.84647 +H 5.11890 2.21017 -0.60924 +H 7.34055 1.72642 -0.94698 +H 6.34300 -0.84440 -1.01585 + +17 +-1639.68 +C 1.41436 -0.33948 -1.21044 +C 2.38110 -0.35793 -0.03457 +C 3.02753 1.00212 0.20655 +N 3.89707 1.38776 -0.88618 +C 4.23239 2.69670 -1.06972 +N 5.12345 2.85387 -2.08103 +O 3.80275 3.64723 -0.43560 +H 0.93363 -1.31662 -1.31968 +H 1.93206 -0.11341 -2.14798 +H 0.63036 0.40993 -1.06149 +H 3.15205 -1.11669 -0.21309 +H 1.83432 -0.65653 0.86723 +H 3.64506 0.96697 1.11123 +H 2.26303 1.77251 0.35830 +H 4.62851 0.73906 -1.13877 +H 5.00694 2.24246 -2.87568 +H 5.28618 3.82568 -2.31445 + +20 +-1854.62 +C 2.94658 -0.90086 -0.90321 +C 2.46605 0.01227 0.21596 +C 2.97593 1.46014 0.08175 +N 2.39636 2.27517 1.16595 +C 4.51470 1.57439 0.12841 +O 5.01558 0.96876 1.32726 +C 6.43070 1.07056 1.40986 +H 2.47815 -1.88606 -0.80976 +H 4.02983 -1.04654 -0.86643 +H 2.68282 -0.49260 -1.88360 +H 2.76440 -0.41685 1.18039 +H 1.36802 0.01364 0.20248 +H 2.62568 1.87676 -0.86880 +H 2.86049 1.99955 2.03528 +H 1.41277 2.04125 1.28669 +H 4.81209 2.63055 0.10308 +H 4.95944 1.07886 -0.74315 +H 6.75455 0.60532 2.34429 +H 6.74069 2.11965 1.41576 +H 6.90066 0.54232 0.57512 + +14 +-1423.95 +C 0.97644 0.10938 -0.12566 +C 2.44714 -0.10125 0.04638 +C 3.09578 -1.27657 0.01107 +N 2.59224 -2.52976 -0.23165 +C 3.22241 1.13219 0.32167 +O 4.31687 1.25093 -0.45922 +O 2.87002 1.98158 1.12104 +H 0.78803 0.86168 -0.89917 +H 0.52701 0.45718 0.81038 +H 0.45347 -0.80244 -0.42737 +H 4.17014 -1.31697 0.19763 +H 1.58568 -2.61931 -0.10997 +H 3.09881 -3.27983 0.23715 +H 4.37487 0.56513 -1.15183 + +16 +-1564.18 +C 0.88489 -0.06059 0.04550 +C 2.40920 0.02848 -0.01058 +C 3.05686 -0.76794 1.12220 +N 2.89793 -0.50226 -1.32335 +C 2.85981 1.50280 0.10893 +O 3.80804 1.79682 -0.82132 +O 2.45385 2.30822 0.93095 +H 0.42004 0.55108 -0.73667 +H 0.50371 0.30379 1.00646 +H 0.53904 -1.09288 -0.08029 +H 2.74394 -0.38488 2.10050 +H 4.15050 -0.69775 1.08530 +H 2.78403 -1.82838 1.07595 +H 2.24313 -0.20164 -2.05456 +H 2.79973 -1.52199 -1.30942 +H 3.94288 0.96108 -1.33526 + +16 +-1605.94 +C -0.12314 1.38773 0.54272 +C -1.48797 0.74435 0.26858 +C -1.59183 -0.49827 -0.26088 +C -0.35675 -1.37351 -0.50397 +C 0.79263 -0.82692 0.27420 +N 2.05223 -0.18354 0.05038 +C 0.91966 0.64252 -0.21933 +H 0.07474 1.40183 1.62038 +H -0.14905 2.42670 0.19587 +H -2.37548 1.33526 0.47456 +H -2.56554 -0.92399 -0.48449 +H -0.57452 -2.38900 -0.15493 +H -0.14388 -1.43095 -1.57727 +H 0.63324 -1.02857 1.33265 +H 2.49252 -0.52503 -0.80501 +H 0.81991 0.87678 -1.27800 + +16 +-1563.52 +C 0.89161 -0.02138 0.08490 +C 2.40248 0.09888 -0.09049 +C 2.94237 -0.68185 -1.29549 +N 2.36147 -0.22190 -2.56831 +C 2.79232 1.56578 -0.12677 +O 2.75233 2.12720 -1.35613 +O 3.05153 2.21461 0.87827 +H 0.57493 0.45539 1.01924 +H 0.58437 -1.07145 0.12144 +H 0.34567 0.47101 -0.72684 +H 2.88802 -0.32498 0.79875 +H 2.74252 -1.75272 -1.17665 +H 4.02983 -0.55533 -1.35336 +H 1.40105 -0.57701 -2.63809 +H 2.85242 -0.70012 -3.33246 +H 2.53243 1.45430 -2.05168 + +16 +-1562.46 +C 2.59120 0.12868 1.78023 +C 3.65050 0.60412 0.79592 +C 3.09764 0.88269 -0.60518 +N 2.08123 1.97875 -0.60594 +C 4.23363 1.28018 -1.56802 +O 3.86151 2.32713 -2.35236 +O 5.31942 0.72997 -1.65393 +H 3.05662 -0.12803 2.73724 +H 2.07781 -0.76160 1.40369 +H 1.84410 0.90450 1.97268 +H 4.43054 -0.16490 0.73017 +H 4.14177 1.50038 1.19591 +H 2.62933 -0.01398 -1.02684 +H 2.37655 2.68713 0.07546 +H 1.21607 1.60015 -0.20908 +H 2.94230 2.55793 -2.06349 + +13 +-1330.99 +C 1.26665 -0.78722 0.24123 +C 2.47253 -0.32942 -0.11118 +C 2.78576 1.10772 0.01023 +N 3.94449 1.57325 -0.32870 +N 4.09123 2.91434 -0.16212 +C 5.26972 3.53070 -0.48740 +O 5.46226 4.73345 -0.35848 +H 1.03596 -1.84502 0.15209 +H 0.48344 -0.13972 0.62219 +H 3.25286 -0.97829 -0.49183 +H 1.97942 1.75331 0.40337 +H 3.34243 3.49114 0.20477 +H 6.03224 2.83686 -0.87869 + +13 +-1350.15 +C 1.15952 -0.34332 -0.08767 +C 2.46879 -0.47270 -0.33205 +C 3.37705 0.69084 -0.22085 +N 3.10534 1.88919 -0.59569 +N 4.59627 0.38128 0.31611 +C 5.62473 1.26639 0.50969 +O 6.69821 0.92725 0.99600 +H 0.49657 -1.19795 -0.17492 +H 0.71624 0.59882 0.22012 +H 2.89644 -1.42520 -0.62389 +H 2.16327 1.93355 -0.99835 +H 4.80082 -0.55907 0.61830 +H 5.41049 2.29931 0.19296 + +15 +-1456.37 +C 1.36090 -0.47182 -0.47104 +C 2.34805 -0.00511 0.30545 +C 3.05432 1.29834 0.09342 +N 4.48500 1.05088 -0.10543 +N 5.18642 2.25025 -0.29399 +C 6.22498 2.59315 0.53482 +O 6.87006 3.62597 0.41074 +H 0.88766 -1.42459 -0.25224 +H 1.00178 0.07787 -1.33578 +H 2.66457 -0.59281 1.16502 +H 2.90200 1.92441 0.98057 +H 2.63816 1.83347 -0.76898 +H 4.60134 0.46769 -0.93886 +H 4.95798 2.89778 -1.04437 +H 6.42453 1.84950 1.32394 + +15 +-1465.05 +C 0.75473 0.21589 -0.07542 +C 2.22029 0.00655 -0.26942 +C 3.16031 0.87356 0.13672 +N 4.52095 0.71532 -0.02630 +N 5.00529 -0.44753 -0.66928 +C 5.45938 1.65262 0.40812 +O 6.67655 1.55162 0.27871 +H 0.33584 -0.60499 0.51502 +H 0.24908 0.23425 -1.04612 +H 0.53424 1.15503 0.44180 +H 2.50537 -0.91173 -0.77718 +H 2.85909 1.78962 0.63894 +H 5.49117 -0.99191 0.04777 +H 5.76050 -0.13891 -1.29043 +H 4.99588 2.52660 0.89558 + +15 +-1463.46 +C 0.94173 -0.12368 0.17394 +C 2.44351 -0.07563 0.04374 +C 3.13123 -1.23282 0.03970 +N 3.06656 1.16658 -0.06970 +N 4.48363 1.19878 -0.19735 +C 2.42544 2.40993 -0.07648 +O 2.99535 3.49439 -0.17998 +H 0.61370 0.41151 1.07108 +H 0.56710 -1.15011 0.25809 +H 0.46346 0.32064 -0.70558 +H 2.63280 -2.19265 0.12694 +H 4.21159 -1.26537 -0.05777 +H 4.84642 1.48069 0.71548 +H 4.69722 2.00097 -0.80100 +H 1.33240 2.35004 0.02012 + +15 +-1476.44 +C 0.90383 0.14538 -0.00499 +C 2.34849 -0.28373 0.06281 +C 2.64787 -1.73688 -0.21192 +N 3.23686 0.61889 0.35692 +N 4.53902 0.24209 0.42464 +C 5.50836 1.15984 0.73127 +O 6.69946 0.88537 0.80918 +H 0.80727 1.21685 0.19064 +H 0.32820 -0.40806 0.74178 +H 0.50799 -0.07329 -1.00037 +H 1.72669 -2.27775 -0.44478 +H 3.10567 -2.19217 0.67046 +H 3.32517 -1.81998 -1.06619 +H 4.83761 -0.71071 0.25654 +H 5.11139 2.17399 0.90199 + +17 +-1604.42 +C 0.94896 -0.17741 0.11676 +C 2.44820 0.02921 -0.10356 +C 2.98765 -0.94254 -1.15346 +N 2.74640 1.43099 -0.42526 +N 2.46119 1.90137 -1.73758 +C 2.92335 2.38633 0.57135 +O 2.96928 3.59784 0.38579 +H 0.57404 0.48781 0.90243 +H 0.73802 -1.20876 0.41887 +H 0.37797 0.03305 -0.79446 +H 2.95329 -0.19317 0.84491 +H 2.48349 -0.82143 -2.11855 +H 2.84365 -1.97917 -0.83014 +H 4.05982 -0.78436 -1.31361 +H 3.35331 2.20227 -2.14086 +H 1.94572 2.78399 -1.62824 +H 3.03694 1.94011 1.57259 + +17 +-1604.32 +C 0.03806 -0.98349 0.28346 +C 1.51981 -1.35972 0.22176 +C 1.66913 -2.80987 -0.24150 +N 2.19945 -0.42456 -0.69481 +N 3.59531 -0.62731 -0.70171 +C 4.40820 0.10792 0.13813 +O 4.02493 0.91669 0.97437 +H -0.09446 0.04434 0.64108 +H -0.49975 -1.64414 0.97237 +H -0.43832 -1.06418 -0.69956 +H 1.93915 -1.25992 1.23084 +H 1.28257 -2.94824 -1.25781 +H 1.11719 -3.48409 0.42258 +H 2.71646 -3.12757 -0.23032 +H 2.03887 0.52866 -0.33938 +H 4.00280 -1.20256 -1.43452 +H 5.47299 -0.11436 -0.03184 + +18 +-1787.38 +C 0.82353 -1.19305 0.51617 +C -0.43213 -1.52006 -0.30665 +C -1.55942 -0.52901 -0.19990 +C -1.46144 0.76225 0.15001 +C -0.18797 1.53112 0.38614 +C 1.00672 1.06760 -0.46142 +N 1.69476 -0.14713 -0.01911 +H 1.42820 -2.10496 0.59363 +H 0.54597 -0.94268 1.54761 +H -0.81637 -2.48037 0.06207 +H -0.17759 -1.67578 -1.36167 +H -2.55248 -0.93213 -0.39304 +H -2.37976 1.34162 0.24075 +H 0.05600 1.53345 1.45494 +H -0.38939 2.57617 0.11657 +H 1.75369 1.87025 -0.46621 +H 0.69070 0.94514 -1.50572 +H 2.22886 -0.51768 -0.80455 + +17 +-1624.83 +C 1.35023 -0.56954 0.94566 +C 1.90209 -0.06830 -0.38943 +C 2.27122 -1.23144 -1.33773 +N 1.09364 -1.95721 -1.83803 +N 0.93360 0.80261 -1.04166 +C 0.78629 2.12442 -0.72754 +O 1.46102 2.74519 0.08238 +H 1.17098 0.26683 1.63071 +H 2.05746 -1.25256 1.42853 +H 0.39664 -1.09331 0.82030 +H 2.80690 0.51826 -0.18809 +H 2.95127 -1.93088 -0.83816 +H 2.80151 -0.82368 -2.20643 +H 0.64852 -2.44866 -1.06265 +H 1.40774 -2.68587 -2.47997 +H 0.28236 0.35464 -1.67784 +H -0.02819 2.59556 -1.30206 + +15 +-1471.89 +C 2.42125 -0.95215 -1.45747 +C 3.20706 -0.44062 -0.26565 +C 2.70740 0.92011 0.13419 +N 3.48468 1.95208 0.06270 +N 2.91519 3.12243 0.45199 +C 3.63943 4.28494 0.43764 +O 3.18413 5.36978 0.77803 +H 2.77049 -1.94798 -1.74690 +H 2.53409 -0.28388 -2.31767 +H 1.35278 -1.01733 -1.22586 +H 4.27384 -0.39099 -0.50597 +H 3.07356 -1.11339 0.58740 +H 1.66158 0.98419 0.48486 +H 1.95146 3.17147 0.76375 +H 4.67670 4.14885 0.08971 + +17 +-1576.73 +C 1.92014 -0.53498 1.07533 +C 2.75455 -0.23413 -0.15659 +C 3.59087 1.01337 0.06939 +N 3.09251 2.18513 -0.21550 +N 4.85965 0.93202 0.61667 +C 5.71961 -0.23025 0.55568 +O 5.57598 2.13272 0.46413 +H 1.31313 -1.43150 0.91603 +H 1.24656 0.29740 1.30589 +H 2.55563 -0.70087 1.95155 +H 2.09798 -0.07384 -1.01907 +H 3.39570 -1.08655 -0.39708 +H 2.14135 2.08191 -0.58725 +H 5.24041 -1.09547 1.02350 +H 6.65475 -0.04499 1.09474 +H 5.96377 -0.47586 -0.48280 +H 4.85316 2.77706 0.27758 + +15 +-1494.99 +C 1.67902 -0.09234 -1.71194 +C 2.15931 -0.05891 -0.27224 +C 3.16356 1.04978 -0.06993 +N 2.83023 2.21263 0.36944 +N 4.47839 0.88562 -0.37866 +C 5.14420 -0.20836 -0.87429 +O 6.34923 -0.22186 -1.08994 +H 0.96074 -0.90569 -1.85514 +H 2.50844 -0.24056 -2.41057 +H 1.18607 0.84885 -1.97911 +H 2.60188 -1.02069 0.00345 +H 1.30754 0.10329 0.39727 +H 1.82265 2.25800 0.55959 +H 5.05496 1.69848 -0.20464 +H 4.50659 -1.08285 -1.06593 + +17 +-1603.51 +C 0.79901 0.02624 -0.05189 +C 2.29937 -0.20128 0.03263 +C 3.06422 1.12132 0.03350 +N 4.50588 0.91829 0.10275 +N 5.08871 0.73051 1.38057 +C 5.28140 0.66892 -1.02170 +O 6.47039 0.36878 -1.00532 +H 0.26876 -0.93146 -0.05003 +H 0.53393 0.55928 -0.97090 +H 0.44246 0.61343 0.80079 +H 2.62054 -0.81973 -0.81355 +H 2.52843 -0.76787 0.94259 +H 2.76012 1.74990 0.87901 +H 2.84443 1.67412 -0.88784 +H 5.65478 1.56155 1.57386 +H 5.79169 -0.01250 1.27687 +H 4.71418 0.77751 -1.96102 + +17 +-1600.89 +C 1.00938 -0.31153 0.03738 +C 2.51141 -0.07255 0.04735 +C 2.83801 1.41714 -0.06201 +N 4.29014 1.61323 -0.01342 +N 4.61624 2.96626 -0.16384 +C 4.98969 3.72381 0.91783 +O 5.29361 4.90787 0.83789 +H 0.79586 -1.38209 0.11035 +H 0.55879 0.06340 -0.88669 +H 0.52799 0.18941 0.88292 +H 2.96649 -0.61963 -0.78746 +H 2.93292 -0.48367 0.97285 +H 2.36416 1.95763 0.76684 +H 2.43269 1.81532 -1.00060 +H 4.73710 1.07564 -0.76095 +H 4.61091 3.42526 -1.07148 +H 4.98405 3.16770 1.86994 + +17 +-1569.66 +C 2.23806 -1.00156 1.09473 +C 2.19599 -0.09195 -0.11966 +C 2.78101 1.27109 0.20507 +N 2.06051 2.16547 0.81095 +N 4.07567 1.57660 -0.13710 +O 4.95829 0.50063 0.00411 +C 5.69869 0.42336 -1.21172 +H 1.82174 -1.98281 0.84861 +H 1.65551 -0.58030 1.92131 +H 3.26254 -1.14316 1.45006 +H 1.16040 0.03988 -0.45166 +H 2.74890 -0.54356 -0.95048 +H 1.12395 1.79293 0.99992 +H 4.38523 2.41368 0.35341 +H 6.38720 -0.42261 -1.13800 +H 6.28198 1.33722 -1.36537 +H 5.02841 0.25219 -2.06063 + +14 +-1399.92 +C 0.99660 -0.05544 0.02173 +C 2.52000 0.00000 0.00000 +C 3.03619 -0.78742 -1.18463 +N 2.90228 -0.38013 -2.40739 +O 3.46125 -1.33305 -3.26636 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +H 0.59815 0.43326 0.91811 +H 0.64308 -1.09263 0.01567 +H 0.56077 0.44576 -0.85081 +H 2.89395 -0.51221 0.89529 +H 3.51146 -1.75929 -0.95667 +H 3.34559 -0.91700 -4.14107 +H 3.75424 3.48788 -0.00966 + +18 +-1717.64 +C 2.11469 -0.72078 0.56758 +C 2.11207 -1.13664 -0.90172 +C 2.62242 -2.58828 -1.03410 +N 2.73616 -2.99789 -2.43955 +O 0.76368 -1.10968 -1.40066 +C 0.25225 0.05331 -1.89598 +C 0.81985 1.25902 -2.00142 +H 1.75099 0.30466 0.68776 +H 3.12109 -0.77930 0.99388 +H 1.44707 -1.36040 1.15598 +H 2.77300 -0.48818 -1.48907 +H 1.92603 -3.27269 -0.53532 +H 3.60441 -2.69283 -0.56080 +H 1.84840 -2.78477 -2.90069 +H 2.84654 -4.00947 -2.48696 +H -0.76604 -0.12303 -2.22889 +H 1.83050 1.47375 -1.67946 +H 0.25849 2.08419 -2.43023 + +14 +-1407.05 +C 1.02306 -0.30603 -0.03199 +C 2.49674 0.05435 0.03148 +C 2.67786 1.54369 0.01262 +N 2.73005 2.33894 -1.00832 +O 2.61003 1.62875 -2.20927 +C 2.77681 2.27197 1.25267 +C 2.85715 2.87564 2.28886 +H 0.89547 -1.39264 -0.01095 +H 0.56105 0.07500 -0.94858 +H 0.47664 0.11928 0.81646 +H 3.03209 -0.39445 -0.81138 +H 2.93640 -0.35134 0.94948 +H 2.66465 2.33895 -2.87627 +H 2.93037 3.41910 3.20086 + +15 +-1519.13 +C -1.39723 0.70245 0.16364 +C -1.47348 -0.78386 -0.16802 +C -0.26629 -1.58780 0.20582 +C 0.98280 -1.14479 0.37724 +C 1.47458 0.24987 0.21224 +N 0.92893 1.34810 -0.19894 +N -0.35429 1.35903 -0.61956 +H -2.36139 1.15608 -0.09567 +H -1.25012 0.87137 1.23748 +H -1.66831 -0.92597 -1.23922 +H -2.33890 -1.20350 0.36041 +H -0.44971 -2.65206 0.34877 +H 1.75996 -1.84758 0.66528 +H 2.53578 0.35114 0.50076 +H -0.62831 2.33189 -0.77686 + +15 +-1434.72 +C 0.66001 -0.05433 -0.17669 +C 1.98072 -0.08466 0.51938 +C 3.07547 0.55047 0.07985 +N 4.33006 0.58786 0.64858 +O 4.57709 -0.15824 1.80475 +C 5.44520 1.24309 0.18014 +N 6.61461 1.28676 0.72724 +H 0.34940 -1.07247 -0.43060 +H 0.69181 0.53257 -1.10029 +H -0.09810 0.38321 0.48003 +H 2.02399 -0.65302 1.44534 +H 3.02511 1.13493 -0.83699 +H 4.75316 -1.04479 1.43989 +H 5.27752 1.76663 -0.77638 +H 6.53803 0.76878 1.61258 + +15 +-1433.7 +C 0.89726 -0.43763 0.37118 +C 2.31739 -0.14850 -0.05697 +C 3.15394 -1.18868 -0.23710 +N 2.69020 1.18356 -0.23277 +O 3.98603 1.46343 -0.69111 +C 1.94166 2.32926 -0.07533 +N 2.34330 3.54936 -0.22457 +H 0.68293 0.03794 1.33411 +H 0.70815 -1.51020 0.48980 +H 0.18886 -0.06418 -0.37567 +H 2.83431 -2.21453 -0.08464 +H 4.19063 -1.04298 -0.52309 +H 3.88190 1.36768 -1.65560 +H 0.89022 2.14917 0.19576 +H 3.34801 3.49610 -0.43838 + +13 +-1311.11 +C 0.99707 -0.04774 -0.01244 +C 2.52000 0.00000 0.00000 +C 3.14132 -0.72503 -1.16895 +N 2.46708 -1.06275 -2.22259 +O 3.33138 -1.69228 -3.12669 +C 3.00202 1.36117 0.00000 +N 3.38623 2.44616 0.00000 +H 0.58311 0.43448 0.88097 +H 0.63776 -1.08266 -0.03335 +H 0.58035 0.46685 -0.88638 +H 2.87581 -0.51246 0.90195 +H 4.22580 -0.93774 -1.09667 +H 2.75276 -1.85031 -3.89813 + +17 +-1575.03 +C 0.95249 -0.13995 0.00883 +C 2.46516 -0.00172 -0.14553 +C 2.99656 -0.91974 -1.24455 +N 2.83802 1.38759 -0.42511 +O 2.32163 1.89737 -1.62357 +C 2.95749 2.32940 0.56481 +N 2.83269 3.60502 0.43354 +H 0.57934 0.51051 0.80713 +H 0.68125 -1.17104 0.25989 +H 0.42544 0.13123 -0.91292 +H 2.93749 -0.31044 0.79555 +H 2.54763 -0.69124 -2.21717 +H 2.78006 -1.96794 -1.01211 +H 4.08224 -0.81318 -1.34692 +H 3.12922 2.13906 -2.11648 +H 3.20143 1.90151 1.55180 +H 2.57047 3.77107 -0.54455 + +13 +-1313.95 +C 1.02761 -0.33696 -0.01395 +C 2.49201 0.06351 0.01658 +C 2.63176 1.55924 0.03285 +N 2.62963 2.37579 -0.97565 +O 2.49146 1.68516 -2.18617 +C 2.74991 2.23865 1.30331 +N 2.84248 2.74843 2.34400 +H 0.93102 -1.42699 -0.01878 +H 0.52800 0.05468 -0.90601 +H 0.49511 0.04997 0.86125 +H 3.01461 -0.34801 -0.85292 +H 2.96976 -0.35422 0.90992 +H 2.50558 2.40583 -2.84577 + +17 +-1573.75 +C 1.76271 -0.74205 1.80077 +C 2.49535 -0.67489 0.46794 +C 3.49255 0.48288 0.39948 +N 4.56466 0.32388 1.37771 +O 5.38683 -0.78128 1.12140 +C 5.25418 1.40477 1.86656 +N 6.46490 1.41460 2.30383 +H 1.01246 -1.53849 1.77821 +H 1.25027 0.20097 2.01503 +H 2.45209 -0.95456 2.62358 +H 1.75675 -0.54859 -0.33270 +H 3.00210 -1.62974 0.28578 +H 2.95824 1.42487 0.57301 +H 3.92462 0.53856 -0.60680 +H 5.30728 -1.29902 1.94566 +H 4.65930 2.33426 1.88302 +H 6.83202 0.46656 2.16197 + +12 +-1240.08 +C 5.19905 -1.57164 0.82793 +C 4.34956 -0.54008 0.77757 +C 3.00512 -0.70989 0.19405 +N 2.17117 0.27387 0.12840 +O 0.97849 -0.17137 -0.46877 +C 0.08907 0.86367 -0.57134 +O 0.22428 2.02953 -0.23139 +H 6.18786 -1.44305 1.25751 +H 4.94504 -2.55629 0.45042 +H 4.60470 0.44407 1.15408 +H 2.75227 -1.71761 -0.18200 +H -0.82791 0.46967 -1.03656 + +14 +-1381.59 +C 0.65821 0.28322 0.11064 +C 2.10235 0.11436 0.45421 +C 3.10434 0.71442 -0.20358 +N 4.43388 0.56922 0.09273 +O 4.75691 -0.28894 1.16958 +C 5.49707 1.15726 -0.54891 +O 6.67201 0.97849 -0.23973 +H 0.21907 -0.68797 -0.13472 +H 0.51206 0.94980 -0.74446 +H 0.11833 0.69975 0.96541 +H 2.31892 -0.54354 1.29394 +H 2.88717 1.37234 -1.04137 +H 5.73567 -0.24351 1.17092 +H 5.19750 1.81442 -1.38095 + +14 +-1380.76 +C 0.94539 -0.08953 0.04594 +C 2.44916 -0.16873 0.04781 +C 3.05364 -1.36526 0.14121 +N 3.16491 1.00997 -0.04801 +O 4.57912 0.88558 -0.04339 +C 2.70964 2.30592 -0.14910 +O 3.44879 3.28550 -0.22945 +H 0.58933 0.50760 0.89205 +H 0.48074 -1.07829 0.12918 +H 0.58422 0.36088 -0.88462 +H 2.48648 -2.28747 0.21614 +H 4.13509 -1.46568 0.14606 +H 4.86074 1.82159 -0.11940 +H 1.61513 2.40291 -0.15282 + +14 +-1387.19 +C 0.69312 0.11450 -0.02203 +C 2.17330 -0.16067 0.03252 +C 2.62223 -1.59256 -0.11988 +N 2.98050 0.84223 0.19561 +O 4.32418 0.42761 0.21059 +C 5.14499 1.50065 0.42598 +O 4.84832 2.67331 0.59857 +H 0.49568 1.18836 0.03660 +H 0.20272 -0.38625 0.81707 +H 0.28698 -0.27285 -0.96034 +H 1.75912 -2.26363 -0.12004 +H 3.27825 -1.86999 0.70952 +H 3.15785 -1.70575 -1.06630 +H 6.18221 1.13125 0.42335 + +16 +-1611.14 +C 2.02335 -0.16992 -0.04155 +C 0.73701 -0.90297 0.23561 +C -0.46183 -1.47358 -0.47993 +C -1.66410 -0.56434 -0.21337 +C -1.47501 0.68691 0.27115 +C -0.07757 1.28664 0.45627 +N 0.84002 0.51728 -0.37669 +H 2.63228 -0.52566 -0.86486 +H 2.60123 0.20187 0.79629 +H 0.57438 -1.00805 1.31154 +H -0.67550 -2.46900 -0.07479 +H -0.29127 -1.57791 -1.55746 +H -2.65996 -0.95904 -0.38097 +H -2.32392 1.32032 0.50658 +H 0.19898 1.31224 1.51725 +H -0.09113 2.32012 0.09378 + +16 +-1521.04 +C 0.90350 -0.54528 0.15218 +C 2.35344 -0.07536 0.05843 +C 2.99744 -0.52126 -1.25522 +N 2.46118 1.37173 0.25630 +O 1.72467 2.11037 -0.71022 +C 3.64663 1.98097 0.61290 +O 3.94424 3.13162 0.30805 +H 0.45464 -0.22913 1.10014 +H 0.84491 -1.63735 0.09694 +H 0.29229 -0.13331 -0.65808 +H 2.91596 -0.54346 0.87632 +H 2.48851 -0.08150 -2.11966 +H 2.95759 -1.61075 -1.35679 +H 4.04838 -0.21663 -1.29993 +H 2.23712 2.94612 -0.77070 +H 4.30447 1.32946 1.21029 + +16 +-1548.93 +C 0.45880 -0.57953 -0.03846 +C 1.92778 -0.29945 -0.34514 +C 2.70244 -1.62391 -0.48901 +N 4.13013 -1.39566 -0.73340 +O 2.02344 0.40716 -1.60250 +C 1.85591 1.75102 -1.53569 +O 1.60940 2.41263 -0.54158 +H -0.10508 0.35326 0.06299 +H 0.35008 -1.14902 0.88961 +H -0.01001 -1.14210 -0.85331 +H 2.37668 0.29298 0.46284 +H 2.30181 -2.19914 -1.33182 +H 2.59321 -2.22694 0.41848 +H 4.22814 -0.80740 -1.56166 +H 4.58030 -2.28224 -0.95623 +H 1.97060 2.17330 -2.54631 + +14 +-1382.32 +C 0.98409 -0.52185 0.20006 +C 2.48996 -0.45623 0.03299 +C 2.92892 0.97226 -0.12777 +N 3.71382 1.52214 0.73844 +O 3.96837 2.85006 0.35132 +C 4.83919 3.43755 1.22896 +O 5.37169 2.95857 2.21817 +H 0.65792 -1.55953 0.31679 +H 0.47358 -0.09788 -0.67060 +H 0.66226 0.04212 1.08123 +H 2.79141 -1.00523 -0.86510 +H 2.98917 -0.90457 0.89827 +H 2.55481 1.51812 -1.01131 +H 5.00351 4.47265 0.89175 + +16 +-1516.96 +C 1.73126 -1.77946 -0.77876 +C 1.95612 -0.90284 0.44502 +C 3.34193 -0.25977 0.45420 +N 4.41802 -1.23329 0.58974 +O 4.41757 -1.86419 1.85873 +C 5.69302 -0.92847 0.15128 +O 5.98613 -0.08255 -0.68543 +H 0.71058 -2.17539 -0.77708 +H 2.42130 -2.62907 -0.79247 +H 1.87089 -1.20759 -1.70193 +H 1.80366 -1.50085 1.35051 +H 1.19946 -0.10985 0.45270 +H 3.42437 0.44266 1.29217 +H 3.49234 0.31569 -0.46666 +H 4.09912 -2.75720 1.62846 +H 6.45340 -1.59135 0.59655 + +17 +-1565.88 +C 0.85604 -0.10541 -0.07780 +C 2.37976 -0.14533 -0.12774 +C 2.90437 -0.89025 -1.36992 +N 2.51176 -2.30163 -1.42717 +O 2.83483 1.21722 -0.17036 +N 4.12381 1.29304 0.38199 +C 4.49863 2.52703 0.37644 +H 0.52064 0.48720 0.78025 +H 0.42628 -1.10752 0.00754 +H 0.44727 0.37833 -0.97162 +H 2.74608 -0.62669 0.78922 +H 3.99840 -0.82615 -1.40016 +H 2.55050 -0.38439 -2.27620 +H 2.90727 -2.78964 -0.62363 +H 2.93652 -2.72789 -2.25013 +H 5.48703 2.80264 0.77412 +H 3.86891 3.34469 -0.01388 + +14 +-1441.33 +C 0.92829 0.05373 0.07176 +C 2.26956 -0.04369 0.03662 +C 2.80485 -1.43651 0.13341 +O 4.00616 -1.67449 0.16700 +C 3.19921 1.09284 -0.05282 +C 3.89017 1.36244 -1.36583 +N 2.83918 2.24744 -0.88025 +H 0.45312 1.02960 0.01218 +H 0.26840 -0.80379 0.14691 +H 2.05573 -2.24499 0.17969 +H 3.75153 1.30406 0.85758 +H 3.64175 0.75476 -2.22746 +H 4.90431 1.74176 -1.34377 +H 3.23827 3.10242 -0.48945 + +14 +-1441.36 +C 0.95095 -0.09059 -0.25137 +C 2.24590 -0.21924 0.06256 +C 3.18058 0.92723 -0.08361 +O 2.83903 2.03116 -0.48881 +C 4.60767 0.64257 0.21663 +C 5.29444 1.43135 1.30305 +N 4.91693 0.03999 1.52244 +H 0.26657 -0.92480 -0.14201 +H 0.54584 0.84886 -0.61854 +H 2.64836 -1.15355 0.43417 +H 5.20911 0.32793 -0.62814 +H 4.71954 2.17689 1.84013 +H 6.35031 1.64543 1.19660 +H 5.73680 -0.56625 1.45602 + +16 +-1582.48 +C 2.24011 -0.25513 0.49233 +C 2.46278 -0.29466 -1.01785 +C 1.31894 -0.99928 -1.72495 +O 0.32954 -1.46223 -1.16438 +C 2.63885 1.09902 -1.56117 +C 4.02263 1.66147 -1.77575 +N 3.18343 1.27588 -2.90597 +H 3.07989 0.23241 0.99868 +H 2.13597 -1.26629 0.90058 +H 1.33037 0.30105 0.74691 +H 3.35889 -0.89717 -1.21596 +H 1.44061 -1.10605 -2.81753 +H 1.83950 1.77475 -1.27641 +H 4.88528 1.03139 -1.59611 +H 4.18289 2.72223 -1.62869 +H 2.78838 2.10454 -3.35856 + +18 +-1718.74 +C 0.95816 0.18312 0.03143 +C 2.47971 0.02163 0.03897 +C 2.88947 -0.90881 1.18160 +O 2.85006 -0.61433 -1.18802 +C 3.15384 1.38119 0.06130 +C 4.08737 1.86407 1.14675 +N 4.61544 1.42649 -0.14095 +H 0.62951 0.76847 -0.83577 +H 0.60433 0.68897 0.93640 +H 0.45840 -0.78955 -0.04554 +H 2.62136 -0.49385 2.15877 +H 3.96810 -1.10200 1.17115 +H 2.40565 -1.88723 1.07911 +H 3.81596 -0.48033 -1.25414 +H 2.60358 2.12019 -0.51288 +H 4.32120 1.22994 1.99166 +H 4.12926 2.92724 1.35358 +H 4.86916 2.22956 -0.72178 + +18 +-1716.23 +C 1.85332 -0.01096 0.52899 +C 2.76698 0.09485 -0.69199 +C 2.30938 -0.87706 -1.79096 +O 3.28479 -0.96579 -2.82630 +C 2.76986 1.51830 -1.20758 +C 3.89452 2.45297 -0.84415 +N 3.77777 1.90821 -2.19524 +H 2.17361 0.68229 1.31391 +H 1.87038 -1.02393 0.94321 +H 0.81728 0.23533 0.27239 +H 3.78569 -0.18210 -0.38904 +H 1.36261 -0.55780 -2.23944 +H 2.17449 -1.88501 -1.38675 +H 3.66376 -0.06784 -2.93247 +H 1.77633 1.92431 -1.36271 +H 4.72244 2.07823 -0.25469 +H 3.67641 3.50660 -0.72283 +H 3.41445 2.62239 -2.83263 + +20 +-1928.85 +C -1.52452 0.75363 0.13284 +C -1.53348 -0.75136 -0.09854 +C -0.30231 -1.49182 0.41762 +C 0.95589 -1.18830 -0.39292 +N 1.71487 -0.00895 -0.00365 +C 0.97273 1.18668 0.37351 +C -0.30156 1.48408 -0.41571 +H -2.42127 1.17583 -0.33757 +H -1.62102 0.95567 1.20693 +H -1.65826 -0.95236 -1.17019 +H -2.42140 -1.16749 0.39392 +H -0.14486 -1.29440 1.48453 +H -0.50494 -2.56722 0.33287 +H 1.63404 -2.04640 -0.30795 +H 0.71078 -1.12055 -1.45982 +H 2.36196 -0.24600 0.74813 +H 0.74357 1.14924 1.44560 +H 1.65819 2.03281 0.24437 +H -0.49889 2.56080 -0.33772 +H -0.16535 1.27596 -1.48376 + +16 +-1586.25 +C 0.99198 0.05948 0.02797 +C 2.50128 -0.01099 -0.12693 +C 3.16144 1.33748 0.07180 +O 2.55365 2.38345 0.26924 +C 4.64107 1.36473 -0.07908 +C 5.48202 1.91290 1.04548 +N 5.40685 0.47713 0.80521 +H 0.54601 -0.92614 -0.13443 +H 0.55406 0.75667 -0.69296 +H 0.71768 0.39865 1.03197 +H 2.75034 -0.36978 -1.13211 +H 2.90494 -0.71741 0.60607 +H 5.00808 1.49171 -1.09014 +H 4.97941 2.28104 1.93249 +H 6.41468 2.40603 0.80096 +H 6.25559 0.14621 0.34248 + +18 +-1717.66 +C 1.05505 -0.20157 -0.13871 +C 2.57524 -0.12108 -0.11331 +C 3.08259 1.27703 0.25780 +O 2.62022 1.60540 1.56862 +C 4.59042 1.33101 0.21490 +C 5.36405 2.36569 0.99466 +N 5.35246 0.96356 1.41420 +H 0.73681 -1.20990 -0.41981 +H 0.63839 0.50188 -0.86604 +H 0.62688 0.02336 0.84340 +H 2.96728 -0.41280 -1.09464 +H 2.94535 -0.85454 0.61334 +H 2.67560 2.02127 -0.43607 +H 3.27781 1.20253 2.17089 +H 4.99292 1.02423 -0.74411 +H 4.82463 3.05831 1.62962 +H 6.29328 2.74134 0.58440 +H 6.22799 0.50215 1.15602 + +20 +-1857.18 +C 0.96304 -0.13927 -0.01550 +C 2.47701 -0.02739 -0.00492 +C 2.93725 1.42450 -0.00186 +O 4.36376 1.44307 0.02312 +C 4.87022 2.78407 0.01912 +C 6.40263 2.74035 0.02991 +N 6.92580 2.13315 -1.19703 +H 0.65969 -1.19118 -0.02133 +H 0.54003 0.34094 -0.90383 +H 0.52860 0.33419 0.87070 +H 2.89463 -0.54352 -0.87777 +H 2.88212 -0.54440 0.87337 +H 2.55025 1.94301 0.88262 +H 2.57947 1.93671 -0.90214 +H 4.51443 3.30519 0.91576 +H 4.50738 3.31620 -0.86898 +H 6.74283 2.14503 0.88390 +H 6.80530 3.75270 0.12981 +H 6.42697 1.25054 -1.33522 +H 7.90345 1.88645 -1.05713 + +12 +-1329.29 +C 2.03653 -1.13326 -0.28790 +C 3.17991 -0.44213 -0.20410 +C 3.16604 1.03351 0.03923 +O 2.10658 1.63591 0.20998 +C 4.49365 1.74227 0.14349 +C 5.27605 1.58723 -1.08036 +N 5.91328 1.43957 -2.03916 +H 2.04326 -2.20321 -0.46692 +H 1.06738 -0.65044 -0.18464 +H 4.13826 -0.93725 -0.31190 +H 5.03074 1.34785 1.01253 +H 4.30528 2.80479 0.33336 + +14 +-1443.62 +C 0.83577 -0.24284 1.76891 +C 1.51441 -0.08842 0.62431 +C 2.51547 0.98987 0.36399 +O 3.73867 0.35008 0.00823 +C 4.80241 1.28239 -0.22234 +C 4.67954 1.97691 -1.51553 +N 4.57941 2.54652 -2.52189 +H 0.12448 -1.05541 1.88391 +H 0.97451 0.42456 2.61341 +H 1.34124 -0.78811 -0.19048 +H 2.66628 1.61588 1.25090 +H 2.16182 1.61656 -0.46154 +H 5.73266 0.70464 -0.21630 +H 4.86298 1.99482 0.60807 + +12 +-1285.86 +C 1.00000 0.00000 0.00000 +C 2.19016 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +O 4.17054 0.79571 1.06358 +C 3.83938 2.19268 0.99494 +C 4.39216 2.87487 -0.18665 +N 4.80849 3.41166 -1.12754 +H -0.06609 -0.00596 -0.00067 +H 4.04171 0.33582 -0.95919 +H 4.00580 -1.01835 0.15541 +H 4.25857 2.65189 1.89673 +H 2.75357 2.32815 1.05959 + +18 +-1718.14 +C -0.24392 3.67249 0.76282 +C 1.08652 3.68090 0.08288 +C 1.67892 2.57405 -0.39118 +O 2.87872 2.44712 -1.03397 +C 3.63524 3.64478 -1.24822 +C 4.93067 3.28915 -1.98920 +N 4.67405 2.85349 -3.36563 +H -0.15310 4.10513 1.76404 +H -0.65339 2.66240 0.86383 +H -0.95664 4.27542 0.19145 +H 1.55566 4.65385 -0.01303 +H 1.22350 1.59237 -0.30694 +H 3.89636 4.08816 -0.27979 +H 3.05344 4.36463 -1.83688 +H 5.44836 2.48158 -1.46005 +H 5.58946 4.16262 -2.01666 +H 4.00230 2.08365 -3.33485 +H 5.53003 2.47131 -3.76373 + +14 +-1449.32 +C -0.13713 -0.20728 0.71802 +C 0.84893 0.24793 -0.31067 +C 1.89660 1.03265 -0.01964 +O 2.86698 1.52191 -0.84806 +C 2.79090 1.17717 -2.23511 +C 3.91072 1.78764 -2.96947 +N 4.78430 2.25681 -3.57521 +H -0.14016 -1.30020 0.77270 +H -1.14229 0.12660 0.44287 +H 0.09138 0.18424 1.71437 +H 0.65972 -0.10178 -1.31992 +H 2.09265 1.38534 0.98932 +H 1.84596 1.54236 -2.65448 +H 2.84032 0.08773 -2.34795 + +18 +-1721.01 +C 2.03407 -4.16928 0.64183 +C 3.29555 -3.53040 1.14657 +C 4.15870 -4.21189 1.92027 +O 3.43710 -2.22584 0.72899 +C 4.57913 -1.49221 1.18776 +C 4.53038 -0.07636 0.59850 +N 3.38375 0.68835 1.09700 +H 1.97386 -4.07945 -0.44792 +H 1.16120 -3.67339 1.07858 +H 1.97852 -5.23379 0.89161 +H 3.95918 -5.24135 2.20016 +H 5.07634 -3.78536 2.30342 +H 5.49522 -1.98317 0.83756 +H 4.58253 -1.44136 2.28359 +H 4.45847 -0.13728 -0.49290 +H 5.44965 0.45983 0.85371 +H 2.54074 0.13298 0.93517 +H 3.27781 1.53622 0.54296 + +14 +-1452.21 +C -0.03211 -0.16999 -0.11271 +C 1.45575 -0.36999 -0.17979 +C 1.98427 -1.56250 -0.49979 +O 2.15638 0.77713 0.11624 +C 3.58554 0.71929 0.13032 +C 4.14054 2.04190 0.46180 +N 4.60649 3.07462 0.71944 +H -0.33768 0.62232 -0.80359 +H -0.32635 0.12238 0.90076 +H -0.58646 -1.07673 -0.37575 +H 1.34076 -2.41125 -0.71718 +H 3.04819 -1.75364 -0.56291 +H 3.95446 0.41519 -0.85562 +H 3.91646 -0.00658 0.88274 + +15 +-1537.4 +C -1.46948 0.68986 0.14780 +C -1.44706 -0.78515 -0.22817 +C -0.26317 -1.52454 0.30834 +C 0.99017 -1.07466 0.43987 +N 1.56468 0.10553 0.07293 +C 0.90875 1.12895 -0.34546 +N -0.41710 1.42073 -0.52032 +H -2.43229 1.11608 -0.15678 +H -1.39031 0.82434 1.23327 +H -1.49111 -0.91645 -1.31693 +H -2.34998 -1.25091 0.18301 +H -0.46032 -2.54481 0.62953 +H 1.71437 -1.77131 0.86338 +H 1.52549 1.99515 -0.64681 +H -0.62112 2.40551 -0.65141 + +12 +-1332.68 +C 0.86886 0.10206 -0.00629 +C 2.36705 0.03822 -0.00661 +C 2.94991 -1.33506 -0.01485 +O 2.24601 -2.33719 -0.02088 +C 3.13902 1.13799 0.00000 +C 4.54502 1.13799 0.00000 +N 5.69603 1.13799 0.00000 +H 0.50315 1.13486 -0.00010 +H 0.46287 -0.39681 0.88036 +H 0.46293 -0.38615 -0.89883 +H 4.05035 -1.41041 -0.01528 +H 2.67105 2.11764 0.00587 + +20 +-1858.92 +C 1.01711 0.09888 0.04131 +C 2.50749 -0.11952 -0.19666 +C 2.71913 -1.06601 -1.37439 +O 3.08114 1.16689 -0.44879 +C 4.51363 1.16965 -0.42566 +C 5.00678 2.62124 -0.46191 +N 4.62862 3.34146 0.75882 +H 0.86101 0.78308 0.88257 +H 0.50517 -0.84344 0.26039 +H 0.54329 0.56121 -0.83204 +H 2.94570 -0.54514 0.71405 +H 2.40074 -0.60057 -2.31337 +H 2.16578 -2.00040 -1.23704 +H 3.77741 -1.32095 -1.48819 +H 4.89106 0.64618 -1.30972 +H 4.88173 0.66426 0.47495 +H 4.56250 3.13698 -1.32045 +H 6.09556 2.64451 -0.56805 +H 3.62498 3.19853 0.89663 +H 4.75431 4.34090 0.60858 + +20 +-1871.12 +C 0.88588 -0.70716 0.01719 +C 2.38363 -0.42236 0.14104 +C 2.97486 -1.25390 1.28260 +O 3.01934 -0.86173 -1.06159 +C 2.68585 1.07491 0.37784 +C 2.17248 2.03501 -0.70229 +N 2.74222 1.73477 -2.01578 +H 0.45871 -0.23521 -0.87383 +H 0.33610 -0.35908 0.89764 +H 0.70439 -1.78217 -0.09928 +H 2.53205 -0.98787 2.24793 +H 4.05990 -1.11151 1.34681 +H 2.81555 -2.32478 1.11073 +H 2.84963 -0.16058 -1.72981 +H 3.77352 1.20922 0.45726 +H 2.25894 1.38390 1.34056 +H 2.43881 3.06155 -0.42650 +H 1.08062 1.99492 -0.76383 +H 3.75274 1.89328 -1.98254 +H 2.38717 2.41322 -2.69255 + +16 +-1605.88 +C 0.95818 -0.01951 0.00640 +C 2.49232 -0.04506 0.02453 +C 2.97052 -0.81346 1.26031 +O 2.92336 -0.77226 -1.13022 +C 3.02998 1.39781 -0.02182 +C 4.49583 1.47824 0.05745 +N 5.64929 1.58280 0.13258 +H 0.58610 0.49316 -0.88809 +H 0.55259 0.48687 0.88840 +H 0.55092 -1.03643 -0.02920 +H 2.70151 -0.29468 2.18619 +H 4.05531 -0.96519 1.24483 +H 2.52913 -1.81676 1.28715 +H 2.50794 -0.39181 -1.92350 +H 2.59932 1.98294 0.79998 +H 2.71462 1.87506 -0.95825 + +16 +-1591.14 +C 1.21763 -0.92182 1.05828 +C 1.98725 -1.14182 -0.24028 +C 2.94473 -2.31938 -0.09281 +O 1.10185 -1.45782 -1.31776 +C 0.36960 -0.33307 -1.81435 +C -0.36121 -0.69196 -3.04220 +N -0.94859 -0.94069 -4.01245 +H 0.59726 -0.02213 1.00054 +H 1.89819 -0.80350 1.90738 +H 0.54271 -1.76063 1.26044 +H 2.57196 -0.24823 -0.48981 +H 2.39950 -3.24502 0.12317 +H 3.67172 -2.14516 0.70633 +H 3.48966 -2.48665 -1.02835 +H 1.06099 0.48850 -2.03243 +H -0.34438 0.00165 -1.05545 + +20 +-1862.52 +C 1.29508 -0.46732 0.83717 +C 2.33808 -0.62934 -0.27473 +C 2.12993 -1.94834 -1.03096 +O 0.91739 -1.94188 -1.77517 +C 2.29523 0.60876 -1.19594 +C 3.31084 0.59964 -2.34121 +N 4.68065 0.51167 -1.84608 +H 1.51040 0.42148 1.44017 +H 1.30355 -1.33305 1.50769 +H 0.28337 -0.35903 0.43284 +H 3.32037 -0.67789 0.21179 +H 2.10617 -2.79784 -0.33923 +H 2.95072 -2.13158 -1.73073 +H 0.18402 -1.98576 -1.13730 +H 2.45836 1.50865 -0.58774 +H 1.29161 0.71368 -1.62785 +H 3.20210 1.52240 -2.92228 +H 3.11583 -0.23096 -3.02657 +H 4.88597 1.32635 -1.26877 +H 5.32393 0.55502 -2.63594 + +18 +-1720.9 +C 1.09459 0.08997 -0.25754 +C 2.56294 -0.19348 -0.06068 +C 2.93188 -1.64909 -0.14176 +O 2.36303 -2.33830 0.96149 +C 3.42844 0.82137 0.14265 +C 4.90592 0.75751 0.35979 +N 5.57493 1.49201 -0.70185 +H 0.87199 1.16198 -0.24029 +H 0.50334 -0.38270 0.53348 +H 0.75903 -0.30044 -1.22434 +H 4.00868 -1.82946 -0.13193 +H 2.54250 -2.09180 -1.06503 +H 2.54533 -1.80165 1.75144 +H 3.03288 1.83768 0.16897 +H 5.29353 -0.26253 0.39988 +H 5.14007 1.22652 1.32277 +H 5.40316 1.02001 -1.58887 +H 6.58152 1.45282 -0.55251 + +14 +-1461.74 +C 0.87080 0.14883 -0.04400 +C 2.37162 0.03188 -0.06616 +C 2.91111 -1.37201 -0.14391 +O 2.55531 -1.93422 -1.39724 +C 3.13902 1.13799 0.00000 +C 4.54502 1.13799 0.00000 +N 5.69603 1.13799 0.00000 +H 0.53637 1.18448 0.08617 +H 0.45588 -0.43657 0.78435 +H 0.44019 -0.22034 -0.98129 +H 2.50169 -1.99399 0.65993 +H 4.00037 -1.41690 -0.06120 +H 1.63255 -2.22975 -1.33373 +H 2.67361 2.11699 0.05559 + +16 +-1602.52 +C 1.17110 -0.18836 0.39821 +C 2.53939 -0.01012 -0.26797 +C 2.62695 -0.84110 -1.55524 +O 1.68678 -0.38269 -2.51634 +C 2.79501 1.48598 -0.52760 +C 4.18217 1.74056 -0.94085 +N 5.28554 1.93329 -1.24854 +H 1.14157 0.32829 1.36356 +H 0.96356 -1.24777 0.58205 +H 0.36338 0.21444 -0.22197 +H 3.30054 -0.38916 0.42713 +H 2.43866 -1.90184 -1.35476 +H 3.62392 -0.76853 -2.00093 +H 0.85120 -0.85770 -2.36363 +H 2.60220 2.05238 0.39215 +H 2.10285 1.87580 -1.28283 + +16 +-1609.47 +C 0.90196 0.22166 0.10903 +C 2.29082 -0.23454 -0.30718 +C 3.35178 0.81253 -0.01967 +O 3.09467 1.89435 0.50843 +C 4.77109 0.53253 -0.37938 +C 5.20520 -0.60200 -0.93807 +N 6.49856 -0.89081 -1.28995 +H 0.16415 -0.55645 -0.10987 +H 0.60958 1.13092 -0.42656 +H 0.86359 0.43708 1.18207 +H 2.28696 -0.44585 -1.38196 +H 2.54262 -1.14888 0.23989 +H 5.45443 1.34516 -0.15450 +H 4.53005 -1.41967 -1.17901 +H 7.20458 -0.29497 -0.86124 +H 6.73915 -1.87946 -1.24977 + +13 +-1374.26 +C 0.89701 -1.25574 0.33485 +C -0.48149 -1.53438 -0.17120 +C -1.44980 -0.62130 -0.27302 +C -1.25602 0.74454 0.25552 +N -0.21472 1.50367 0.30811 +N 0.97078 1.18042 -0.33754 +C 1.47350 -0.01170 -0.28090 +H 1.54316 -2.08069 0.00877 +H 0.94576 -1.21578 1.42565 +H -0.69674 -2.55777 -0.47114 +H -2.44617 -0.87439 -0.61753 +H -2.17531 1.16751 0.69708 +H 2.47254 -0.13295 -0.73562 + +14 +-1474.1 +C 0.99699 -0.58074 -0.06437 +C 2.34241 0.11792 0.02651 +C 2.21480 1.62684 -0.11460 +O 1.16052 2.21784 0.12599 +C 3.43002 2.38559 -0.58732 +C 4.55182 2.19764 0.32761 +N 5.45071 2.02758 1.04062 +H 1.12513 -1.66565 0.00085 +H 0.50039 -0.35023 -1.01304 +H 0.33171 -0.26650 0.74649 +H 2.98891 -0.25483 -0.77487 +H 2.81547 -0.10219 0.98887 +H 3.17398 3.44784 -0.65979 +H 3.67879 2.04079 -1.59624 + +20 +-1868.2 +C 0.72410 0.06078 0.01168 +C 2.23203 -0.08522 0.17787 +C 2.96892 1.23528 -0.06933 +O 2.57217 2.19442 0.90861 +C 4.49984 1.08697 -0.07157 +C 5.11249 0.54668 1.22530 +N 4.80969 1.40436 2.37119 +H 0.23269 -0.90449 0.16903 +H 0.47276 0.40914 -0.99487 +H 0.31135 0.77021 0.73542 +H 2.59457 -0.85022 -0.51862 +H 2.41985 -0.44295 1.19672 +H 2.66641 1.63553 -1.04401 +H 3.08064 1.97579 1.72113 +H 4.94371 2.07006 -0.27748 +H 4.79383 0.42647 -0.89653 +H 6.19998 0.47952 1.10931 +H 4.74945 -0.46593 1.42684 +H 5.25676 2.31427 2.23094 +H 5.25525 1.01272 3.20340 + +20 +-1866.44 +C 0.97217 -0.09254 0.02410 +C 2.48258 -0.15999 0.21255 +C 3.15450 1.20565 0.00909 +O 2.64657 2.13229 0.97742 +C 4.69928 1.12522 0.13680 +C 5.35940 2.43217 -0.30891 +N 5.10558 0.83637 1.52574 +H 0.53364 -1.08913 0.13965 +H 0.71781 0.27606 -0.97501 +H 0.50765 0.56601 0.76367 +H 2.89786 -0.88547 -0.49637 +H 2.67844 -0.53568 1.22352 +H 2.89122 1.59360 -0.98192 +H 2.87356 1.74210 1.84172 +H 5.06419 0.31680 -0.50734 +H 5.04220 3.28092 0.30674 +H 5.10209 2.65741 -1.34955 +H 6.45086 2.35990 -0.24677 +H 5.00868 1.69002 2.07859 +H 6.10653 0.63464 1.53666 + +16 +-1604.09 +C 1.86590 -0.90264 0.63854 +C 3.24415 -0.30977 0.37381 +C 3.18296 1.19557 0.07246 +O 2.59849 1.88570 1.18242 +C 4.56009 1.80594 -0.20695 +C 5.12585 1.32812 -1.47214 +N 5.57609 0.93948 -2.46808 +H 1.94663 -1.98073 0.80990 +H 1.20077 -0.74365 -0.21613 +H 1.40270 -0.45655 1.52408 +H 3.70103 -0.84714 -0.46454 +H 3.86840 -0.48758 1.25794 +H 2.52373 1.36790 -0.78695 +H 3.00824 1.56104 2.00336 +H 5.24196 1.58806 0.62379 +H 4.47147 2.89898 -0.23663 + +16 +-1590.5 +C 2.81345 -0.33524 -1.84153 +C 2.46843 0.06299 -0.41304 +C 3.02739 1.43282 0.00000 +O 2.48052 1.70871 1.30767 +C 2.73871 3.03368 1.75917 +C 4.47139 1.43282 0.00000 +N 5.62240 1.43282 0.00000 +H 2.32249 -1.27984 -2.09623 +H 3.89084 -0.47687 -1.96950 +H 2.47689 0.42456 -2.55333 +H 2.82239 -0.71396 0.27784 +H 1.37592 0.07757 -0.30439 +H 2.64216 2.18912 -0.69507 +H 2.17586 3.19362 2.68295 +H 2.40953 3.76940 1.01931 +H 3.80150 3.16730 1.98093 + +16 +-1590.46 +C 0.11843 0.17734 -1.09224 +C 1.33284 -0.18430 -0.25611 +C 2.21718 1.02688 0.01338 +O 3.33412 0.59706 0.79327 +C 4.20889 1.67558 1.15508 +C 5.03827 2.14100 0.03175 +N 5.68407 2.53333 -0.85232 +H -0.49989 -0.70877 -1.26649 +H 0.41813 0.57900 -2.06549 +H -0.49753 0.92724 -0.58576 +H 1.91692 -0.96077 -0.76455 +H 1.01165 -0.62355 0.69602 +H 1.65487 1.78838 0.56584 +H 2.56510 1.45502 -0.93307 +H 4.86329 1.29530 1.94657 +H 3.62690 2.49715 1.58761 + +18 +-1732.12 +C 1.00505 -0.06513 0.85626 +C 2.37417 -0.05019 0.20117 +C 3.02735 1.31941 0.25248 +O 2.40190 2.33694 0.55910 +C 4.49564 1.37181 -0.17608 +N 5.17204 2.56092 0.36788 +C 5.46263 2.41195 1.78987 +H 0.58408 -1.07500 0.83691 +H 0.31204 0.60429 0.33626 +H 1.06615 0.26093 1.90005 +H 2.29292 -0.35208 -0.84789 +H 3.02547 -0.76041 0.72123 +H 4.51372 1.41964 -1.26983 +H 5.01319 0.45722 0.13116 +H 4.53142 3.35386 0.25545 +H 6.12821 1.56122 1.96890 +H 4.55343 2.28396 2.38592 +H 5.97386 3.30966 2.15110 + +20 +-1861.05 +C 0.88354 -0.12463 -0.02278 +C 2.40692 -0.11465 -0.03166 +C 2.97377 1.30588 0.06803 +O 2.61797 1.86582 1.33605 +C 4.51160 1.35188 -0.07566 +N 5.16928 0.72800 1.08791 +C 6.61927 0.84386 0.98121 +H 0.51338 -1.15069 -0.11658 +H 0.48285 0.45791 -0.85847 +H 0.48794 0.29154 0.90905 +H 2.76013 -0.59251 -0.95250 +H 2.74764 -0.72356 0.81351 +H 2.52699 1.93690 -0.70868 +H 3.36065 1.63204 1.93090 +H 4.81456 2.40548 -0.12014 +H 4.81809 0.86505 -1.00886 +H 4.92535 -0.26254 1.12059 +H 6.93341 1.89231 0.96939 +H 6.99588 0.34507 0.08223 +H 7.08619 0.36955 1.85003 + +15 +-1439.4 +C 0.04136 0.61089 -0.13245 +C 1.40751 0.13499 0.23224 +C 2.53034 0.79653 -0.06603 +O 3.78560 0.29915 0.29313 +C 4.81473 1.19350 0.38290 +N 4.71966 2.46739 0.17953 +N 5.89656 3.11854 0.35450 +H -0.45906 -0.13419 -0.75829 +H 0.06623 1.55745 -0.68186 +H -0.55612 0.75741 0.77268 +H 1.47347 -0.80371 0.77610 +H 2.55672 1.72979 -0.61356 +H 5.73983 0.66054 0.66263 +H 5.92712 3.91764 -0.28689 +H 5.89904 3.56899 1.27576 + +15 +-1438.88 +C 0.81236 -0.08735 -0.04967 +C 2.27384 -0.38121 0.09961 +C 2.80754 -1.58405 -0.16306 +O 3.01100 0.69610 0.63837 +C 4.23858 0.95395 0.12965 +N 4.98945 1.85642 0.67077 +N 6.19470 1.98800 0.05675 +H 0.66100 0.71559 -0.77738 +H 0.39116 0.23093 0.90984 +H 0.24925 -0.96266 -0.38912 +H 2.19498 -2.39816 -0.53922 +H 3.85478 -1.80240 0.01197 +H 4.51361 0.35428 -0.75313 +H 6.57731 2.90985 0.28908 +H 6.86706 1.33936 0.47690 + +17 +-1654.22 +C 1.72242 -0.14134 -0.04494 +C 0.86697 -1.26897 0.53099 +C -0.41184 -1.50083 -0.25095 +C -1.48897 -0.45663 -0.07376 +N -1.38738 0.80602 0.22207 +N -0.16922 1.34649 0.45857 +C 0.93093 1.09312 -0.46774 +H 2.28077 -0.51186 -0.91375 +H 2.47084 0.13960 0.70708 +H 1.46385 -2.18854 0.53904 +H 0.62604 -1.04867 1.57857 +H -0.85443 -2.44765 0.08218 +H -0.21465 -1.60906 -1.32321 +H -2.51310 -0.81010 -0.29011 +H -0.28070 2.35675 0.57458 +H 1.60927 1.95464 -0.47242 +H 0.55819 0.99236 -1.49414 + +15 +-1485.91 +C 0.98726 -0.08175 -0.18012 +C 2.47469 0.03584 0.00407 +C 3.15564 -1.27688 0.20741 +O 2.57145 -2.35063 0.10556 +C 3.18623 1.18593 0.01849 +N 2.59798 2.42174 -0.04957 +N 4.55319 1.25312 0.09418 +H 0.50720 0.86166 -0.45249 +H 0.51835 -0.44211 0.74159 +H 0.75602 -0.78820 -0.98533 +H 4.22267 -1.24302 0.47344 +H 1.61955 2.42591 0.22465 +H 3.11463 3.09510 0.51065 +H 5.02522 0.48575 -0.37543 +H 4.87539 2.12984 -0.31092 + +15 +-1482.27 +C 1.08316 -0.10541 -0.18473 +C 2.57528 0.20116 -0.25839 +C 3.27070 -0.90528 -1.01996 +O 4.06414 -0.73010 -1.94290 +C 2.77295 1.60384 -0.81035 +N 3.04484 1.81044 -2.12721 +N 2.65588 2.64569 -0.04886 +H 0.56091 0.62919 0.43714 +H 0.90422 -1.09770 0.24269 +H 0.62505 -0.08443 -1.17980 +H 2.99118 0.17865 0.75657 +H 3.06663 -1.92824 -0.65783 +H 3.61138 1.08361 -2.57038 +H 3.39955 2.74501 -2.30184 +H 2.42700 2.37827 0.91318 + +17 +-1584.95 +C 1.03521 0.07082 0.03323 +C 2.55839 -0.01742 0.06251 +C 3.04161 -0.87232 1.22950 +O 3.01036 -0.63905 -1.14211 +C 3.16110 1.38169 0.14090 +N 3.06023 2.10899 1.21031 +N 3.64054 3.32514 1.08337 +H 0.69578 0.69357 -0.80333 +H 0.63450 0.50415 0.95610 +H 0.58863 -0.91974 -0.11085 +H 2.69839 -0.48223 2.19356 +H 4.13710 -0.91374 1.25360 +H 2.69065 -1.90588 1.12890 +H 2.53911 -0.23078 -1.88891 +H 3.65800 1.75755 -0.77483 +H 3.44316 3.88158 1.91936 +H 4.66089 3.24454 1.05666 + +17 +-1618.81 +C 0.83990 -0.04491 0.16151 +C 2.35625 0.06203 0.04290 +C 3.06310 -0.79859 1.08661 +O 2.72294 -0.41312 -1.25869 +C 2.79488 1.54265 0.15847 +N 3.34082 2.14700 -0.93710 +N 2.65376 2.24375 1.23710 +H 0.34728 0.57518 -0.59604 +H 0.48357 0.27839 1.14462 +H 0.50600 -1.07427 -0.00913 +H 2.77114 -0.52904 2.10635 +H 4.15073 -0.68830 1.00858 +H 2.84223 -1.86033 0.93079 +H 3.69270 -0.32365 -1.31358 +H 2.98063 1.80287 -1.82296 +H 3.32112 3.15830 -0.85714 +H 2.22873 1.68763 1.98530 + +17 +-1585.62 +C 1.08794 -0.03042 -0.06088 +C 2.51469 -0.52011 -0.27906 +C 2.56477 -1.56193 -1.39026 +O 3.34094 0.58567 -0.69725 +C 3.91887 1.34738 0.26122 +N 3.76920 1.15436 1.52857 +N 4.44345 2.04940 2.29006 +H 1.05084 0.72439 0.73092 +H 0.42480 -0.85507 0.21742 +H 0.69504 0.44566 -0.96607 +H 2.90809 -0.97584 0.63723 +H 2.21603 -1.14234 -2.34035 +H 1.95242 -2.43503 -1.14513 +H 3.59600 -1.89397 -1.55305 +H 4.52636 2.14444 -0.19876 +H 4.46716 1.71417 3.25726 +H 3.93168 2.93476 2.34064 + +17 +-1621.02 +C 1.43596 -0.88008 0.73581 +C 2.22668 -1.02604 -0.55923 +C 2.53976 -2.49172 -0.83461 +O 1.39954 -0.49966 -1.61919 +C 1.91791 -0.01663 -2.76309 +N 0.96627 0.51844 -3.54856 +N 3.14855 -0.06688 -3.11635 +H 1.19238 0.17267 0.91585 +H 2.00185 -1.25835 1.59253 +H 0.48269 -1.41730 0.67837 +H 3.14677 -0.43824 -0.46750 +H 1.61836 -3.07336 -0.94985 +H 3.13048 -2.92858 -0.02354 +H 3.09916 -2.60755 -1.76807 +H 0.04100 0.14196 -3.39750 +H 1.25071 0.58775 -4.51677 +H 3.72171 -0.51725 -2.40725 + +17 +-1584.23 +C 0.99684 0.00782 0.03836 +C 2.51883 0.01375 -0.05694 +C 2.99109 -0.81827 -1.24772 +O 4.41201 -0.92133 -1.25223 +C 2.99082 1.45273 -0.12358 +N 3.72869 1.88709 -1.09812 +N 4.05547 3.19060 -0.97148 +H 0.65584 0.58911 0.90200 +H 0.61558 -1.01259 0.14748 +H 0.54204 0.45031 -0.85489 +H 2.93946 -0.39834 0.86875 +H 2.67020 -0.39232 -2.20495 +H 2.59252 -1.83609 -1.18394 +H 4.73584 -0.01404 -1.42888 +H 2.68689 2.10816 0.71529 +H 4.49491 3.52015 -1.83564 +H 4.76775 3.32559 -0.24841 + +17 +-1615.06 +C 1.22289 -0.10662 0.22646 +C 2.50819 0.37243 -0.43996 +C 2.85867 -0.49740 -1.64882 +O 4.18378 -0.22225 -2.09810 +C 2.42672 1.82623 -0.89227 +N 1.26678 2.37389 -1.34475 +N 3.48372 2.57172 -0.91261 +H 0.92844 0.56656 1.03864 +H 1.35883 -1.10755 0.65013 +H 0.39169 -0.15831 -0.48542 +H 3.32138 0.30798 0.29486 +H 2.16947 -0.33974 -2.48571 +H 2.82644 -1.55800 -1.37857 +H 4.17184 0.67575 -2.48284 +H 0.40149 2.07823 -0.91148 +H 1.34073 3.38398 -1.43110 +H 4.29869 2.04839 -0.56538 + +15 +-1485.74 +C 1.86331 -0.08852 -0.07283 +C 3.30602 -0.53087 0.09798 +C 4.22981 0.63639 0.35145 +O 3.88969 1.81103 0.41463 +C 5.70694 0.30197 0.58737 +N 6.29110 -0.82179 0.07884 +N 6.43061 1.12236 1.28324 +H 1.21715 -0.95437 -0.24758 +H 1.76005 0.59266 -0.92413 +H 1.50264 0.43372 0.81943 +H 3.63226 -1.04887 -0.80917 +H 3.37799 -1.21863 0.94701 +H 6.01270 -1.08588 -0.85901 +H 7.30228 -0.76673 0.17357 +H 5.83246 1.92168 1.55326 + +17 +-1582.74 +C 3.26643 -0.79655 -1.33839 +C 3.02822 -0.16699 0.02531 +C 3.11877 1.35749 0.00545 +O 2.68822 1.85666 1.26856 +C 4.54023 1.81868 -0.27633 +N 5.36443 2.03687 0.70227 +N 6.59212 2.41150 0.27862 +H 3.13884 -1.88200 -1.27881 +H 4.28028 -0.59883 -1.69865 +H 2.55599 -0.41217 -2.07682 +H 3.74750 -0.57721 0.74597 +H 2.03710 -0.46471 0.38996 +H 2.46058 1.77761 -0.76172 +H 3.49312 1.89693 1.82430 +H 4.83203 1.91222 -1.33834 +H 7.12421 2.78430 1.07068 +H 7.13463 1.59988 -0.03063 + +18 +-1765.39 +C 0.67550 1.02140 -0.43449 +C -0.52265 0.21056 -0.02678 +C 0.84340 -0.42039 -0.03546 +C 1.60973 -0.85585 1.18247 +C 1.47933 -0.14523 2.54903 +C 1.45386 -1.56868 3.12549 +N 0.96036 -2.03337 1.80984 +H 0.78540 1.27310 -1.48304 +H 1.01706 1.79281 0.24583 +H -1.22181 -0.09371 -0.79722 +H -0.98976 0.42442 0.92692 +H 1.04316 -1.12934 -0.83418 +H 2.66179 -1.04226 0.92080 +H 0.55088 0.41298 2.70754 +H 2.32636 0.47629 2.84952 +H 2.44147 -1.96500 3.39127 +H 0.76575 -1.73204 3.95883 +H 1.32826 -2.93245 1.50671 + +17 +-1614.61 +C 3.36647 -1.92666 -0.07604 +C 3.14170 -0.64419 0.70819 +C 3.80300 0.58955 0.08951 +O 3.37036 1.74662 0.81353 +C 5.34082 0.53211 0.15126 +N 5.99333 1.23567 1.12415 +N 6.05061 -0.13861 -0.69644 +H 2.75769 -2.73410 0.34354 +H 4.41124 -2.24656 -0.02714 +H 3.08722 -1.80252 -1.12674 +H 3.49375 -0.78490 1.73789 +H 2.06202 -0.46224 0.78524 +H 3.49763 0.71673 -0.95420 +H 3.51195 1.54656 1.75665 +H 5.57955 2.14706 1.29887 +H 6.98324 1.30613 0.90518 +H 5.44913 -0.60463 -1.38434 + +17 +-1585.07 +C 2.03860 -0.31471 1.80900 +C 1.70545 0.78900 0.82125 +C 2.92476 1.62400 0.52553 +O 3.20808 2.70033 1.29466 +C 2.27281 3.19778 2.25920 +N 3.72868 1.25742 -0.43047 +N 4.79609 2.06611 -0.64505 +H 1.14779 -0.91147 2.02830 +H 2.42006 0.09186 2.75083 +H 2.80545 -0.98388 1.40410 +H 0.87618 1.40024 1.18339 +H 1.36206 0.34074 -0.11901 +H 2.71976 4.07591 2.73384 +H 2.08077 2.45149 3.03404 +H 1.34790 3.51056 1.76662 +H 5.60217 1.52763 -0.95986 +H 5.05704 2.59303 0.19163 + +17 +-1584.06 +C 1.21074 2.38384 1.96518 +C 0.83240 1.14974 1.16605 +C 2.01102 0.60840 0.36509 +O 1.56078 -0.54611 -0.36110 +C 2.47318 -1.13111 -1.17242 +N 3.68035 -0.69997 -1.32645 +N 4.40708 -1.43857 -2.19934 +H 0.34736 2.74974 2.52885 +H 1.55154 3.18766 1.30574 +H 2.01126 2.15946 2.67654 +H 0.00392 1.38558 0.48638 +H 0.45596 0.36961 1.83961 +H 2.82365 0.31874 1.04077 +H 2.36656 1.37089 -0.33741 +H 2.03469 -2.01071 -1.67277 +H 5.38811 -1.15194 -2.14540 +H 4.13114 -1.23455 -3.16398 + +17 +-1619.58 +C 0.75054 -0.73943 -0.17219 +C 2.24811 -0.74250 0.07620 +C 2.84766 0.65195 -0.05770 +O 4.26195 0.55169 0.18219 +C 5.03404 1.65349 0.14487 +N 6.31722 1.36950 0.43136 +N 4.64210 2.83662 -0.15243 +H 0.34826 -1.75281 -0.07773 +H 0.52079 -0.37531 -1.17857 +H 0.23451 -0.10006 0.55097 +H 2.74102 -1.42336 -0.62819 +H 2.45942 -1.13942 1.07645 +H 2.40131 1.32793 0.68017 +H 2.67905 1.03778 -1.06913 +H 6.58769 0.41674 0.23394 +H 6.95831 2.07804 0.09881 +H 3.64286 2.86057 -0.34217 + +14 +-1361.9 +C 0.01886 0.43532 -0.05101 +C 1.45199 0.05764 -0.22231 +C 2.46862 0.91783 -0.09932 +O 3.79431 0.50658 -0.25231 +C 4.68818 1.44250 -0.68672 +N 4.40372 2.66157 -1.00182 +O 5.57652 3.31055 -1.41058 +H -0.43882 -0.18342 0.72683 +H -0.52481 0.27069 -0.98633 +H -0.10083 1.48503 0.23496 +H 1.66242 -0.98054 -0.46505 +H 2.35309 1.96481 0.15014 +H 5.69584 0.99834 -0.73813 +H 5.25177 4.19986 -1.64806 + +14 +-1361.23 +C 0.89515 -0.21686 -0.13684 +C 2.30859 -0.69727 -0.01918 +C 2.68215 -1.94916 -0.32963 +O 3.18248 0.25745 0.54171 +C 4.42043 0.38329 0.01230 +N 5.28229 1.17714 0.55035 +O 6.47388 1.12754 -0.18694 +H 0.84043 0.62725 -0.83242 +H 0.52597 0.11462 0.83901 +H 0.22208 -0.99973 -0.50248 +H 1.96736 -2.66645 -0.72194 +H 3.69548 -2.30464 -0.17650 +H 4.60984 -0.21769 -0.89165 +H 7.04258 1.75526 0.29872 + +14 +-1373.53 +C 1.10040 -0.02426 0.05584 +C 2.53326 0.01317 -0.45737 +C 2.72412 -1.08379 -1.47127 +O 2.99062 -0.89638 -2.65383 +C 2.82270 1.38142 -1.00969 +N 3.51650 2.23138 -0.32317 +O 3.59817 3.42921 -1.04195 +H 0.93934 0.73994 0.82386 +H 0.86319 -1.00087 0.49128 +H 0.38352 0.16170 -0.75225 +H 3.22330 -0.18503 0.37106 +H 2.60984 -2.11105 -1.08280 +H 2.38060 1.64464 -1.98823 +H 4.14828 3.98769 -0.46162 + +14 +-1427.02 +C 1.00680 -0.08171 0.00026 +C 2.50021 0.02524 -0.28796 +C 2.90462 -0.88052 -1.42867 +O 2.30554 -1.91003 -1.72933 +C 2.88506 1.46312 -0.55966 +N 2.87058 2.29189 0.52428 +O 3.21251 1.88711 -1.66182 +H 0.70777 0.56813 0.82908 +H 0.72901 -1.10823 0.26314 +H 0.41603 0.20710 -0.87690 +H 3.07338 -0.30883 0.58604 +H 3.86439 -0.63611 -1.91876 +H 2.64670 1.98772 1.46185 +H 3.13311 3.25928 0.38048 + +16 +-1508.07 +C 1.03618 0.07765 0.03049 +C 2.55926 -0.02845 0.05128 +C 3.04074 -0.85381 1.24035 +O 2.99275 -0.69253 -1.13695 +C 3.18087 1.36268 0.08545 +N 3.07749 2.13438 1.12151 +O 3.72905 3.34333 0.85131 +H 0.69898 0.67793 -0.82207 +H 0.64860 0.54360 0.94222 +H 0.57763 -0.91121 -0.07959 +H 2.71094 -0.42908 2.19440 +H 4.13604 -0.90947 1.25665 +H 2.67510 -1.88520 1.17453 +H 2.53216 -0.29364 -1.89453 +H 3.70405 1.69773 -0.82762 +H 3.63626 3.82603 1.69462 + +16 +-1564.68 +C 0.81032 -0.23718 0.17858 +C 2.28630 0.05221 -0.08399 +C 3.16219 -0.63416 0.96276 +O 2.64520 -0.48493 -1.36416 +C 2.56385 1.57303 -0.07977 +N 3.79115 1.92534 -0.57380 +O 1.78430 2.42443 0.33146 +H 0.17771 0.25341 -0.57042 +H 0.49748 0.11608 1.16691 +H 0.60316 -1.31087 0.10839 +H 2.97208 -0.23970 1.96678 +H 4.22748 -0.49900 0.74258 +H 2.98435 -1.71567 0.97236 +H 2.01482 -0.11858 -2.01030 +H 4.33257 1.24903 -1.09882 +H 4.00334 2.90885 -0.66640 + +17 +-1633.27 +C 0.77529 0.88355 -0.65753 +N -0.39565 0.46277 0.09801 +C 0.72905 -0.46825 0.00614 +C 1.54688 -0.81345 1.22077 +C 1.23981 -0.22276 2.61685 +C 1.51097 -1.64543 3.12552 +N 1.15669 -2.14001 1.77671 +H 0.66616 0.93912 -1.73295 +H 1.37517 1.66300 -0.20491 +H -1.15387 0.15378 -0.51214 +H 0.60931 -1.33249 -0.63793 +H 2.61924 -0.76842 0.97806 +H 0.20719 0.10909 2.77433 +H 1.92415 0.55143 2.97289 +H 2.55501 -1.83195 3.40345 +H 0.85843 -1.99521 3.92956 +H 1.72127 -2.92117 1.45086 + +21 +-2047.3 +C 3.10554 -1.09049 -0.59565 +C 2.44125 0.12495 0.05084 +C 1.89420 -0.23765 1.43135 +C 3.42311 1.26414 0.15956 +C 3.65425 2.18290 -1.01601 +C 2.92546 2.68941 0.20098 +C 3.57228 3.68020 1.10683 +H 3.47932 -0.84327 -1.59492 +H 2.39461 -1.91705 -0.69554 +H 3.95665 -1.44168 -0.00216 +H 1.59530 0.42537 -0.58114 +H 2.69662 -0.55250 2.10741 +H 1.16669 -1.05283 1.36152 +H 1.39502 0.62272 1.88972 +H 4.28619 1.00736 0.76612 +H 3.07770 2.02562 -1.92089 +H 4.66703 2.52546 -1.19693 +H 1.85958 2.86782 0.11037 +H 4.65112 3.51512 1.19613 +H 3.13410 3.61602 2.10779 +H 3.41339 4.69537 0.72929 + +16 +-1507.55 +C 0.96609 -0.44087 0.07454 +C 2.45646 -0.29884 -0.21193 +C 2.87738 -1.21409 -1.35545 +O 2.73578 1.05404 -0.62658 +C 2.99673 1.97553 0.32956 +N 3.02115 1.72482 1.59242 +O 3.32846 2.90408 2.28325 +H 0.66179 0.21922 0.89303 +H 0.71180 -1.46932 0.34824 +H 0.37057 -0.15244 -0.79857 +H 3.04389 -0.56385 0.67513 +H 2.34538 -0.96136 -2.27925 +H 2.68680 -2.26447 -1.11546 +H 3.94563 -1.09260 -1.56472 +H 3.18652 2.96126 -0.12495 +H 3.33574 2.60682 3.21268 + +16 +-1573.35 +C 0.71071 -1.01396 -0.30416 +C 2.03918 -0.32351 -0.01524 +C 3.13184 -0.85027 -0.93753 +O 1.91249 1.08807 -0.26792 +C 1.40875 1.82542 0.74572 +N 1.33331 3.12181 0.37356 +O 1.06001 1.41928 1.84162 +H -0.07687 -0.63721 0.35655 +H 0.78837 -2.09643 -0.16425 +H 0.38113 -0.81453 -1.32984 +H 2.34534 -0.50305 1.02276 +H 2.88761 -0.65760 -1.98814 +H 3.28219 -1.92579 -0.80307 +H 4.07893 -0.33800 -0.73624 +H 1.62241 3.39594 -0.55183 +H 0.96279 3.79729 1.02387 + +16 +-1507.79 +C 0.99722 0.01562 0.04144 +C 2.51749 0.01260 -0.07839 +C 2.96001 -0.69967 -1.35467 +O 4.37837 -0.82764 -1.39034 +C 3.00631 1.44363 -0.00415 +N 3.69497 1.98923 -0.95622 +O 4.00605 3.30322 -0.58921 +H 0.67702 0.51354 0.96344 +H 0.60340 -1.00608 0.05645 +H 0.53431 0.54900 -0.79667 +H 2.94611 -0.49751 0.79315 +H 2.63517 -0.17264 -2.25880 +H 2.54383 -1.71165 -1.38994 +H 4.72519 0.08435 -1.46394 +H 2.76016 2.00298 0.91746 +H 4.50586 3.62948 -1.36143 + +16 +-1561.21 +C 0.71306 -0.00920 -0.42609 +C 2.21815 0.21780 -0.31805 +C 2.96818 -0.11411 -1.60921 +O 2.38572 0.53064 -2.74257 +C 2.50865 1.64488 0.11854 +N 2.21758 2.61920 -0.78916 +O 2.93752 1.92621 1.23230 +H 0.22296 0.20719 0.52947 +H 0.49716 -1.04956 -0.68914 +H 0.24980 0.63630 -1.17943 +H 2.61419 -0.43337 0.47247 +H 2.96447 -1.19403 -1.79285 +H 4.01251 0.20936 -1.54569 +H 1.67242 -0.04809 -3.06836 +H 2.14919 2.37373 -1.77372 +H 2.48907 3.56370 -0.55324 + +14 +-1381.73 +C 1.01276 -0.37418 -0.02772 +C 2.45882 0.08523 0.02571 +C 2.57274 1.57975 0.21032 +O 1.63074 2.35644 0.31037 +C 3.95790 2.15981 0.27597 +N 5.00064 1.40024 0.18715 +O 6.14676 2.19796 0.27830 +H 0.96156 -1.45967 -0.16039 +H 0.48050 0.09773 -0.86054 +H 0.48373 -0.11708 0.89613 +H 2.96016 -0.19060 -0.90858 +H 2.96447 -0.40976 0.86192 +H 4.00160 3.25525 0.40269 +H 6.86990 1.54617 0.20341 + +14 +-1435.09 +C 1.01963 -0.46061 0.05674 +C 2.48021 -0.04647 0.03925 +C 2.64587 1.45448 0.03821 +O 1.72799 2.27006 0.01889 +C 4.08882 1.96832 0.05690 +N 4.20342 3.33069 0.04573 +O 5.03879 1.20538 0.07965 +H 0.93241 -1.55153 0.05273 +H 0.48896 -0.07149 -0.81891 +H 0.51391 -0.07999 0.95077 +H 2.96235 -0.44788 -0.85773 +H 2.98192 -0.45054 0.92421 +H 3.36815 3.90624 0.02697 +H 5.11759 3.75830 0.05727 + +16 +-1505.83 +C 3.23671 -0.88731 -1.05644 +C 2.91883 -0.05173 0.17377 +C 3.10163 1.44716 -0.05512 +O 2.62260 2.14788 1.08822 +C 4.56113 1.79229 -0.29820 +N 5.34806 2.08533 0.68939 +O 6.63138 2.31849 0.18328 +H 3.03769 -1.94477 -0.85506 +H 4.28937 -0.79517 -1.34174 +H 2.62038 -0.58271 -1.90816 +H 3.54562 -0.38402 1.01066 +H 1.88344 -0.24469 0.48081 +H 2.52006 1.78248 -0.91991 +H 3.35579 2.13617 1.73502 +H 4.92232 1.73400 -1.34015 +H 7.13781 2.54814 0.98580 + +16 +-1561.71 +C 0.89914 -0.10610 0.35336 +C 2.40995 -0.28235 0.29817 +C 3.13795 1.03182 0.01152 +O 2.85686 1.99713 1.02842 +C 4.65919 0.83500 -0.10618 +N 5.36038 2.00727 -0.19302 +O 5.22738 -0.24911 -0.14429 +H 0.41223 -1.07391 0.50999 +H 0.51923 0.31725 -0.58210 +H 0.60513 0.55440 1.17525 +H 2.65664 -1.02078 -0.47348 +H 2.74607 -0.69426 1.25738 +H 2.79075 1.44709 -0.94195 +H 3.09371 1.58463 1.87876 +H 4.90447 2.88354 0.03320 +H 6.36928 1.96101 -0.20478 + +16 +-1503.28 +C 1.31122 -0.06359 1.17138 +C 2.07717 0.13876 -0.12268 +C 3.20571 1.12627 0.06025 +O 2.70412 2.38496 0.18144 +C 3.52549 3.50484 0.53072 +N 4.43139 0.69934 0.07345 +O 5.39802 1.69414 0.19530 +H 0.53520 -0.82411 1.03979 +H 0.82603 0.86440 1.49213 +H 1.97774 -0.38648 1.97795 +H 1.41082 0.50257 -0.91236 +H 2.49127 -0.81761 -0.46052 +H 2.86142 4.35335 0.71960 +H 4.17947 3.77030 -0.30422 +H 4.08387 3.30909 1.45047 +H 6.22895 1.18482 0.15248 + +16 +-1505.79 +C 0.01354 1.66291 1.08233 +C 0.82693 0.43245 0.72313 +C 2.16890 0.80122 0.10184 +O 2.86694 -0.41689 -0.20229 +C 4.07818 -0.28040 -0.78949 +N 4.61554 0.85433 -1.07834 +O 5.86256 0.62715 -1.67471 +H -0.94501 1.36920 1.52097 +H -0.19066 2.27058 0.19522 +H 0.54417 2.28452 1.81029 +H 0.26080 -0.19803 0.02672 +H 0.99152 -0.17993 1.61802 +H 2.76100 1.39343 0.80908 +H 2.01083 1.37358 -0.81954 +H 4.53103 -1.26617 -0.98186 +H 6.17782 1.53306 -1.85375 + +18 +-1780.38 +C -1.68842 0.81146 0.56105 +C -1.14700 -0.31587 -0.27621 +C -0.33116 -1.42694 0.31206 +C 1.08301 -1.37784 -0.26026 +C 1.70862 0.02021 -0.15751 +C 0.74232 1.09285 0.35757 +N -0.55270 1.03032 -0.33423 +H -2.62136 1.26802 0.25090 +H -1.52597 0.80540 1.63163 +H -1.68719 -0.61221 -1.16760 +H -0.29448 -1.35017 1.40573 +H -0.79483 -2.39220 0.07977 +H 1.71953 -2.11662 0.23988 +H 1.04915 -1.66561 -1.31935 +H 2.58050 -0.01936 0.50633 +H 2.09032 0.31046 -1.14436 +H 0.64775 1.00309 1.44805 +H 1.18064 2.08153 0.17869 + +16 +-1570.55 +C 0.25251 0.39928 0.60051 +C 1.50446 -0.35674 0.19302 +C 2.69704 0.57661 0.01606 +O 3.85006 -0.17720 -0.38825 +C 4.60156 -0.67633 0.61778 +N 5.64458 -1.36797 0.10954 +O 4.39809 -0.55000 1.81375 +H -0.58815 -0.29232 0.71377 +H -0.01945 1.14420 -0.15383 +H 0.39971 0.91393 1.55522 +H 1.32366 -0.89985 -0.74263 +H 1.73392 -1.12117 0.94465 +H 2.89948 1.15617 0.92469 +H 2.49349 1.29793 -0.78281 +H 5.74738 -1.46009 -0.88885 +H 6.28874 -1.81755 0.74207 + +14 +-1443.43 +C 2.67700 0.01569 1.28386 +C 3.44830 0.14840 0.19781 +C 3.90736 1.48820 -0.25247 +O 3.62135 2.52604 0.33257 +N 4.69612 1.38231 -1.39313 +C 5.88472 2.17554 -1.52672 +C 4.69437 2.43140 -2.37372 +H 2.34909 -0.96251 1.61774 +H 2.35920 0.87912 1.86277 +H 3.76671 -0.71277 -0.37702 +H 6.72061 1.62822 -1.93844 +H 6.09611 2.83873 -0.69802 +H 4.06426 3.28257 -2.14938 +H 4.68090 2.07082 -3.39213 + +16 +-1575.89 +C 1.78644 -0.15958 0.56259 +C 2.60678 -0.20093 -0.72232 +C 1.85247 -1.02692 -1.74902 +O 2.28049 -2.08068 -2.21847 +N 2.74888 1.16613 -1.25437 +C 3.99784 1.81563 -0.85837 +C 3.80526 1.29764 -2.25815 +H 2.29441 0.42146 1.34003 +H 1.62524 -1.17245 0.94974 +H 0.79641 0.28298 0.39785 +H 3.56735 -0.69403 -0.52634 +H 0.86754 -0.63485 -2.05423 +H 4.68429 1.28932 -0.20428 +H 3.94630 2.88698 -0.70145 +H 3.61812 2.01807 -3.04539 +H 4.34804 0.41148 -2.56481 + +18 +-1709.14 +C 1.50184 0.14525 0.25448 +C 2.88398 -0.12013 -0.35076 +C 2.71657 -0.96014 -1.63461 +O 3.97855 -1.26896 -2.22186 +N 3.53760 1.16879 -0.67741 +C 4.08617 1.85271 0.49651 +C 4.98898 1.17075 -0.49073 +H 1.57471 0.70855 1.19102 +H 0.99268 -0.79840 0.47854 +H 0.86524 0.71358 -0.43301 +H 3.47957 -0.70177 0.36623 +H 2.10927 -0.43783 -2.38243 +H 2.22084 -1.90876 -1.40495 +H 4.37794 -0.40268 -2.42419 +H 3.96589 1.40174 1.47319 +H 4.03302 2.93366 0.47672 +H 5.55280 1.79477 -1.17458 +H 5.48091 0.25092 -0.19556 + +16 +-1588.76 +C 1.15130 0.05448 0.84887 +C 2.46142 0.54301 0.25763 +C 2.41733 0.62139 -1.25482 +O 1.42839 0.35127 -1.92971 +N 3.64259 1.05348 -1.76887 +C 3.68008 1.98097 -2.86346 +C 4.10419 0.57073 -3.03972 +H 1.20878 0.03738 1.94167 +H 0.91809 -0.95792 0.50236 +H 0.32029 0.70698 0.56037 +H 3.27112 -0.13411 0.55102 +H 2.68750 1.54147 0.64830 +H 4.43083 2.74953 -2.74906 +H 2.71597 2.29310 -3.24331 +H 3.44157 -0.11677 -3.55005 +H 5.15798 0.33226 -3.05426 + +18 +-1718.61 +C 1.02710 -0.21212 0.11263 +C 2.50260 0.00173 -0.23858 +C 2.81451 -0.96715 -1.37375 +O 3.62362 -1.88731 -1.27878 +N 2.81199 1.38902 -0.67877 +C 2.43220 2.37904 0.33651 +C 4.24941 1.53738 -0.96213 +H 0.75300 0.30372 1.03807 +H 0.81326 -1.27698 0.25876 +H 0.36969 0.14269 -0.68934 +H 3.11865 -0.27588 0.62652 +H 2.25745 -0.79927 -2.31234 +H 1.34677 2.41244 0.47071 +H 2.72151 3.38756 0.01944 +H 2.90205 2.17666 1.30540 +H 4.56181 0.89236 -1.78940 +H 4.86731 1.30717 -0.08688 +H 4.47255 2.56190 -1.28068 + +20 +-1853.35 +C 0.88472 -0.41264 0.08749 +C 2.33563 -0.02960 -0.21470 +C 2.90769 -0.93947 -1.32665 +O 4.24362 -0.54419 -1.63958 +N 2.57968 1.40451 -0.53373 +C 1.80779 1.90644 -1.67305 +C 2.36165 2.26475 0.63369 +H 0.48097 0.16442 0.92569 +H 0.82359 -1.47046 0.36680 +H 0.23247 -0.26522 -0.77862 +H 2.93378 -0.25175 0.67984 +H 2.31185 -0.89046 -2.24421 +H 2.93367 -1.98344 -0.99793 +H 4.25234 0.42451 -1.49275 +H 2.01603 1.33344 -2.58101 +H 2.09761 2.93940 -1.89703 +H 0.72927 1.89391 -1.49032 +H 2.94980 1.91854 1.48915 +H 1.30890 2.30997 0.93044 +H 2.69632 3.28515 0.41907 + +18 +-1746.71 +C 1.19743 0.31273 0.39479 +C 2.41411 0.13035 -0.49873 +C 3.66149 -0.24835 0.28646 +O 3.62688 -0.38517 1.50935 +N 4.83124 -0.43652 -0.44730 +C 4.98623 -0.07675 -1.84860 +C 6.06123 -0.69005 0.28565 +H 0.32224 0.58216 -0.20450 +H 1.36539 1.10610 1.13064 +H 0.96785 -0.60862 0.94018 +H 2.60166 1.06879 -1.03123 +H 2.20257 -0.66194 -1.22473 +H 4.03950 -0.09744 -2.38984 +H 5.66941 -0.78408 -2.32780 +H 5.40563 0.93200 -1.90296 +H 5.86472 -1.14717 1.25901 +H 6.57822 0.26189 0.43764 +H 6.69663 -1.36573 -0.29395 + +16 +-1615.83 +C 0.97389 0.10998 0.52548 +C 2.40945 -0.30478 0.25662 +C 3.31277 0.88148 -0.02692 +O 2.91929 2.04382 -0.03495 +N 4.62171 0.49494 -0.27263 +C 5.62769 1.38065 -0.55407 +C 6.87976 0.98114 -0.78685 +H 0.35414 -0.76935 0.72568 +H 0.54997 0.63898 -0.33446 +H 0.91296 0.77627 1.39230 +H 2.43906 -0.97851 -0.60706 +H 2.80346 -0.84137 1.12699 +H 4.84624 -0.49229 -0.24273 +H 5.35734 2.43577 -0.57959 +H 7.17439 -0.06196 -0.76737 +H 7.65231 1.71194 -1.00694 + +18 +-1699.99 +C 0.90446 -0.03951 0.65322 +C 2.36774 -0.07214 0.25096 +C 2.98304 1.32090 0.23857 +O 4.35304 1.20501 -0.14839 +N 4.90988 2.49174 -0.19668 +C 6.15392 2.39055 -0.52965 +C 7.01342 3.60721 -0.66235 +H 0.49280 -1.05334 0.66971 +H 0.31698 0.55419 -0.05424 +H 0.78130 0.39359 1.65086 +H 2.47135 -0.52888 -0.74075 +H 2.92922 -0.71561 0.93889 +H 2.92750 1.77234 1.23607 +H 2.45653 1.96465 -0.47571 +H 6.63222 1.41432 -0.72320 +H 6.43722 4.51643 -0.47595 +H 7.43089 3.63653 -1.67186 +H 7.83541 3.53891 0.05466 + +17 +-1672.42 +C 1.69979 -0.11966 0.05483 +C 0.80521 -1.27091 0.52115 +C -0.45395 -1.44598 -0.31866 +N -1.53341 -0.54684 0.08360 +C -1.30942 0.69253 0.30437 +N -0.17596 1.45417 0.22291 +C 0.96620 1.06101 -0.56876 +H 2.41937 -0.49983 -0.68198 +H 2.29545 0.22320 0.91056 +H 1.39611 -2.19390 0.48971 +H 0.53270 -1.11814 1.57320 +H -0.82184 -2.46661 -0.16012 +H -0.25303 -1.35884 -1.39229 +H -2.16701 1.30405 0.63569 +H -0.33004 2.45721 0.26094 +H 1.65914 1.90702 -0.64354 +H 0.65059 0.83179 -1.59318 + +13 +-1350.11 +C 0.91391 0.08030 -0.17557 +C 2.24057 0.06385 0.00527 +C 3.02413 1.32850 -0.04767 +O 2.49581 2.41631 -0.23802 +N 4.37281 1.12530 0.13679 +C 5.26963 2.14579 0.12575 +N 6.52188 1.92622 0.29764 +H 0.33283 -0.83499 -0.13853 +H 0.37615 1.00640 -0.36495 +H 2.75608 -0.86951 0.19293 +H 4.71907 0.19246 0.28398 +H 4.86558 3.15747 -0.03682 +H 6.72079 0.93532 0.43331 + +15 +-1423.32 +C 1.33165 -0.73900 0.83169 +C 2.15972 -0.20282 -0.07473 +C 2.52485 1.24731 -0.14092 +O 3.94006 1.34561 0.06451 +N 4.26552 2.70820 0.03322 +C 4.64292 3.20053 1.25254 +N 4.41759 2.68007 2.40737 +H 1.11349 -1.80289 0.82319 +H 0.86433 -0.13871 1.60677 +H 2.61158 -0.84718 -0.82507 +H 1.99421 1.82596 0.62487 +H 2.26829 1.64324 -1.13033 +H 4.87478 2.95555 -0.74365 +H 5.17633 4.16247 1.17473 +H 3.93138 1.79024 2.24023 + +15 +-1477.12 +C 1.14779 -0.37172 0.38138 +C 2.20788 -0.17970 -0.69209 +C 2.30582 -1.43838 -1.53184 +O 3.30665 -2.15097 -1.56769 +N 1.78509 0.92477 -1.56964 +C 2.75860 1.53493 -2.13821 +N 2.56949 2.57209 -2.98943 +H 1.05435 0.52815 0.99839 +H 1.40196 -1.21278 1.03506 +H 0.16502 -0.57765 -0.05786 +H 3.17726 0.01474 -0.21670 +H 1.40280 -1.70106 -2.11021 +H 3.82492 1.27601 -2.00061 +H 1.62671 2.94670 -2.97346 +H 3.29691 3.27472 -3.03998 + +17 +-1571.43 +C -0.96187 -1.20160 0.52013 +C 0.08634 -2.09376 -0.13325 +C -0.03418 -3.52481 0.37848 +O -0.14917 -2.05075 -1.54846 +N 1.03676 -2.43294 -2.19227 +C 0.80783 -3.06022 -3.38526 +N -0.28491 -3.62317 -3.76645 +H -0.88195 -0.17718 0.13861 +H -0.84481 -1.17782 1.60830 +H -1.97526 -1.54578 0.28311 +H 1.07996 -1.68947 0.09912 +H -1.01304 -3.95104 0.12800 +H 0.10047 -3.56932 1.46376 +H 0.71813 -4.17141 -0.08643 +H 1.74098 -1.69804 -2.22182 +H 1.69331 -3.06515 -4.04180 +H -0.95590 -3.48339 -3.00018 + +17 +-1606.55 +C 1.19150 -0.58328 0.49798 +C 2.46298 -0.23378 -0.27227 +C 2.68599 -1.20095 -1.45149 +O 1.60045 -1.12477 -2.37976 +N 2.35963 1.12054 -0.79780 +C 2.51477 2.26952 -0.09151 +N 3.01333 2.42750 1.08024 +H 1.06656 0.07421 1.36571 +H 1.22975 -1.61526 0.86314 +H 0.29605 -0.47459 -0.12438 +H 3.32817 -0.31667 0.39441 +H 2.76625 -2.23369 -1.09515 +H 3.60485 -0.94107 -1.98891 +H 1.79409 -1.76004 -3.09182 +H 1.76315 1.17047 -1.62333 +H 2.16389 3.15618 -0.64816 +H 3.30493 1.52667 1.45794 + +17 +-1605.15 +C 1.47355 -0.30895 0.35369 +C 2.96895 -0.19192 0.10841 +C 3.41231 1.24952 -0.07048 +O 2.62122 2.19455 -0.04738 +N 4.78235 1.44777 -0.26925 +C 5.80493 0.41544 -0.17693 +N 5.24466 2.79177 -0.35033 +H 1.18716 -1.35924 0.47173 +H 0.90300 0.10857 -0.48291 +H 1.18044 0.22942 1.26162 +H 3.22423 -0.75294 -0.79646 +H 3.50361 -0.62683 0.95935 +H 5.51592 -0.44520 -0.78470 +H 5.89473 0.10355 0.86721 +H 6.76630 0.79617 -0.53457 +H 4.64354 3.34084 0.27807 +H 4.97610 3.13599 -1.27707 + +15 +-1495.08 +C 1.13270 0.01789 0.40149 +C 2.59731 -0.22224 0.07706 +C 3.40837 1.05962 0.10105 +O 2.92746 2.15894 0.36935 +N 4.75373 0.96695 -0.19298 +C 5.48396 -0.13363 -0.53088 +N 6.73785 -0.04768 -0.77772 +H 0.58246 -0.92843 0.40170 +H 0.67091 0.68150 -0.33754 +H 1.01646 0.48130 1.38708 +H 2.67323 -0.67007 -0.91911 +H 3.01838 -0.91543 0.81272 +H 5.22443 1.85935 -0.14896 +H 4.94955 -1.09236 -0.58149 +H 7.07520 0.91268 -0.68453 + +17 +-1569.97 +C 3.78016 -3.01712 2.09841 +C 2.32704 -2.58224 2.16409 +C 1.78614 -2.20718 0.79004 +O 0.41553 -1.81987 0.93917 +N -0.05106 -1.50005 -0.34086 +C -1.13282 -2.24617 -0.71927 +N -1.51204 -3.37099 -0.22181 +H 4.14480 -3.27521 3.09733 +H 4.41163 -2.21568 1.70243 +H 3.89714 -3.89587 1.45646 +H 2.22365 -1.72901 2.84549 +H 1.71650 -3.38622 2.59302 +H 1.85421 -3.06571 0.11090 +H 2.35928 -1.37040 0.37294 +H -0.13191 -0.49863 -0.50248 +H -1.68940 -1.79542 -1.55829 +H -0.85718 -3.58110 0.54194 + +12 +-1293.48 +C 0.51278 1.20814 -0.06910 +C 1.26125 0.09782 -0.05955 +C 2.73803 0.18359 -0.21622 +O 3.32493 1.24960 -0.34568 +N 3.34561 -1.04475 -0.19918 +C 4.69419 -1.21465 -0.32534 +O 5.21936 -2.32160 -0.30976 +H -0.56492 1.15622 0.04501 +H 0.95552 2.19392 -0.19079 +H 0.80021 -0.87415 0.06315 +H 2.81636 -1.89587 -0.09278 +H 5.26790 -0.28053 -0.44171 + +14 +-1365.61 +C 0.77031 -3.31997 -1.54838 +C 0.42103 -2.51953 -0.53242 +C 0.71847 -1.05527 -0.46123 +O 1.42799 -0.81311 0.75820 +N 1.74759 0.56378 0.82228 +C 1.14667 1.23541 1.84858 +O 1.53112 2.31937 2.26698 +H 0.52177 -4.37722 -1.53182 +H 1.31229 -2.94726 -2.41206 +H -0.11873 -2.94258 0.31152 +H -0.22226 -0.49309 -0.45277 +H 1.32708 -0.72698 -1.31205 +H 2.71256 0.81321 0.63332 +H 0.25460 0.72294 2.24440 + +15 +-1511.47 +C -1.53329 0.58815 0.17468 +C -1.32103 -0.80374 -0.39608 +C -0.27734 -1.42503 0.47238 +N 0.95913 -1.05163 0.54705 +N 1.46926 -0.15788 -0.38336 +C 0.89569 0.97427 -0.65387 +C -0.41457 1.55197 -0.19045 +H -2.48876 0.99451 -0.17813 +H -1.61210 0.54088 1.26970 +H -1.01444 -0.79229 -1.44588 +H -2.23596 -1.39874 -0.30846 +H -0.62172 -2.19620 1.18066 +H 1.47556 1.63712 -1.32093 +H -0.22007 2.26210 0.62035 +H -0.76778 2.15871 -1.03679 + +16 +-1514.91 +C -0.52067 -1.68925 1.29562 +C 0.51068 -1.16495 0.30203 +C 1.65895 -2.15539 0.14987 +O -0.08492 -1.00669 -0.99453 +N -0.82783 0.19735 -1.01956 +C -2.15267 0.02959 -1.30972 +O -2.88267 0.93061 -1.69851 +H -1.31460 -0.95245 1.45642 +H -0.06274 -1.91039 2.26453 +H -1.00436 -2.59612 0.91661 +H 0.91851 -0.20579 0.64602 +H 1.30064 -3.11557 -0.23804 +H 2.16519 -2.32899 1.10435 +H 2.39336 -1.77988 -0.57097 +H -0.38049 0.99948 -1.45017 +H -2.51283 -0.99694 -1.12809 + +16 +-1554.23 +C 0.93920 -0.14640 0.13748 +C 2.41495 0.02517 -0.20784 +C 2.76428 -0.74834 -1.49650 +O 4.16692 -0.83480 -1.73471 +N 2.72776 1.44941 -0.32880 +C 4.00732 1.92610 -0.22630 +O 4.99108 1.23008 -0.02143 +H 0.69182 0.39137 1.05940 +H 0.69127 -1.20255 0.28555 +H 0.29633 0.24809 -0.65740 +H 3.02583 -0.36935 0.61366 +H 2.30479 -0.27412 -2.37059 +H 2.39130 -1.77608 -1.43480 +H 4.62860 -0.22837 -1.11716 +H 2.01280 2.08431 -0.66113 +H 4.06433 3.01676 -0.37739 + +16 +-1523.34 +C 2.21139 -0.58960 -0.58144 +C 3.43655 0.30147 -0.46228 +C 3.39819 1.16955 0.78154 +O 2.46775 1.14999 1.59008 +N 4.49995 1.98424 0.98777 +C 5.30310 2.58061 -0.05995 +O 4.31219 2.90488 2.05664 +H 2.26827 -1.19505 -1.49076 +H 1.29547 0.00768 -0.62499 +H 2.13164 -1.26505 0.27614 +H 3.48832 0.94870 -1.34491 +H 4.33847 -0.31983 -0.42752 +H 5.63681 1.81254 -0.76232 +H 6.17375 3.07178 0.38406 +H 4.69524 3.31536 -0.59673 +H 3.45017 2.61415 2.42908 + +14 +-1438.99 +C 1.11801 -0.81247 0.69887 +C 2.35110 -0.03799 0.26943 +C 2.05268 1.42508 0.00523 +O 0.94713 1.93158 0.15488 +N 3.16378 2.12273 -0.41327 +C 3.15253 3.45016 -0.73310 +O 4.15173 4.03896 -1.12633 +H 1.37001 -1.86236 0.87828 +H 0.34156 -0.77375 -0.07233 +H 0.69536 -0.39970 1.62098 +H 2.76009 -0.48158 -0.64536 +H 3.11399 -0.10065 1.05407 +H 4.05376 1.65910 -0.52640 +H 2.17374 3.94304 -0.61059 + +16 +-1512.49 +C 0.99803 -0.53439 0.02942 +C 2.45255 -0.10159 0.00251 +C 2.59206 1.41476 0.02588 +O 3.98620 1.73698 -0.00543 +N 4.11947 3.13358 0.17303 +C 4.81181 3.49066 1.29516 +O 5.31090 4.59619 1.46251 +H 0.92677 -1.62642 0.02137 +H 0.45911 -0.15220 -0.84344 +H 0.49615 -0.16804 0.93070 +H 2.94541 -0.50376 -0.89055 +H 2.98447 -0.53128 0.85980 +H 2.13729 1.82163 0.93739 +H 2.10270 1.85918 -0.84889 +H 4.30626 3.68344 -0.65854 +H 4.85164 2.69474 2.05677 + +13 +-1327.09 +C 0.50338 0.65080 1.40811 +C 1.34137 0.06991 0.53951 +C 2.66504 0.67684 0.23719 +O 3.05594 1.70849 0.77881 +N 3.44771 0.02857 -0.68866 +N 3.07594 -1.11330 -1.33453 +C 3.94373 -1.56421 -2.17644 +H -0.46134 0.20771 1.62804 +H 0.76205 1.57674 1.91424 +H 1.07356 -0.85249 0.04041 +H 4.34415 0.46162 -0.87996 +H 3.72400 -2.48292 -2.74237 +H 4.91508 -1.08070 -2.37432 + +13 +-1312.8 +C 0.15118 0.46218 0.27733 +C 0.76499 -0.89850 0.10893 +C -0.17045 -2.07755 0.24640 +O -1.35158 -1.90663 0.50708 +N 2.03727 -1.00535 -0.13894 +N 2.49115 -2.31055 -0.27281 +C 3.76138 -2.32704 -0.50524 +H 0.90713 1.24157 0.14654 +H -0.27658 0.54961 1.27973 +H -0.63558 0.60476 -0.46840 +H 0.27639 -3.07141 0.09634 +H 4.28188 -3.28787 -0.63797 +H 4.37268 -1.41123 -0.58051 + +15 +-1446.64 +C 0.47761 0.28565 -0.00822 +C 1.72713 -0.54953 -0.10197 +C 1.57987 -1.97179 -0.62664 +O 2.04600 -2.90585 0.33113 +N 2.85861 -0.01863 0.26335 +N 3.95019 -0.87402 0.13765 +C 5.04031 -0.26038 0.45725 +H 0.70347 1.27717 0.39351 +H -0.24069 -0.21154 0.64899 +H 0.04036 0.39359 -1.00436 +H 2.15261 -2.08216 -1.55221 +H 0.52946 -2.18798 -0.83939 +H 2.93792 -2.57131 0.56625 +H 6.00235 -0.79323 0.41278 +H 5.06610 0.79475 0.78104 + +17 +-1577.79 +C 0.94307 -0.06823 -0.12681 +C 2.46786 -0.06767 -0.20596 +C 2.93826 -0.85485 -1.44406 +O 4.36214 -0.93594 -1.47617 +N 2.95130 1.33067 -0.24963 +N 4.29522 1.51469 -0.20747 +C 4.64689 2.75923 -0.22341 +H 0.59427 0.46162 0.76655 +H 0.55949 -1.09286 -0.07381 +H 0.49523 0.41407 -1.00308 +H 2.87256 -0.53966 0.69804 +H 2.60166 -0.37908 -2.37183 +H 2.54832 -1.87760 -1.42512 +H 4.65103 -0.05684 -1.13925 +H 2.47506 1.86380 0.48376 +H 5.71622 3.02057 -0.19032 +H 3.93114 3.59798 -0.27646 + +17 +-1605.95 +C 0.94401 0.17411 1.23400 +C 2.25252 -0.04296 0.49596 +C 3.00118 1.25245 0.25985 +O 2.56246 2.36525 0.54130 +N 4.24829 1.04704 -0.31926 +N 5.03794 2.15846 -0.68336 +C 6.01877 2.44558 0.36203 +H 0.43165 -0.78010 1.39135 +H 0.27630 0.83175 0.66745 +H 1.11711 0.63520 2.21237 +H 2.05324 -0.50811 -0.47567 +H 2.89200 -0.71695 1.07663 +H 4.50894 0.13079 -0.67469 +H 4.40540 2.96867 -0.74484 +H 6.67869 1.58778 0.52773 +H 5.53038 2.70555 1.30728 +H 6.64046 3.29256 0.05694 + +17 +-1619.37 +C 0.61683 0.34310 -0.77138 +C 0.03307 1.26575 0.26568 +N 0.17147 -0.16518 0.52164 +C 1.28743 -0.47502 1.42537 +C 0.74983 -0.71513 2.85391 +N 1.60874 -1.93090 2.92662 +C 1.53796 -1.99880 1.43870 +H -0.00159 0.07461 -1.61983 +H 1.68009 0.39304 -0.97313 +H -0.97944 1.61948 0.11901 +H 0.69245 1.95160 0.78138 +H 2.19410 0.14139 1.37146 +H -0.31958 -0.94431 2.94267 +H 0.99964 0.05908 3.58568 +H 2.54818 -1.73650 3.27305 +H 2.46414 -2.32707 0.95705 +H 0.71736 -2.63389 1.08145 + +15 +-1472.37 +C 0.63195 0.52709 -0.16572 +C 2.10044 0.17263 -0.00693 +C 2.99395 1.39909 -0.04039 +O 2.57119 2.54779 -0.16856 +N 4.34597 1.17209 0.08396 +N 4.87289 -0.07405 0.22756 +C 6.15891 -0.10881 0.32686 +H 0.01615 -0.37700 -0.13580 +H 0.45072 1.03314 -1.11992 +H 0.29918 1.19456 0.63619 +H 2.39743 -0.50170 -0.81747 +H 2.24586 -0.34144 0.94931 +H 4.94160 1.99316 0.06141 +H 6.66765 -1.07917 0.44593 +H 6.80120 0.78738 0.29990 + +16 +-1515.68 +C 0.59520 0.25670 -0.22734 +C 2.07279 0.13054 0.10307 +C 2.79477 1.46299 0.02488 +O 2.23092 2.52371 -0.23801 +N 4.14671 1.43851 0.22870 +O 4.70191 0.31837 0.88087 +C 5.69750 -0.24069 0.02711 +H 0.10022 -0.71522 -0.14046 +H 0.45188 0.62386 -1.24900 +H 0.09716 0.95591 0.45271 +H 2.54348 -0.56852 -0.59682 +H 2.17863 -0.26571 1.11905 +H 4.58203 2.33614 0.41458 +H 6.07699 -1.15417 0.49258 +H 6.52718 0.46335 -0.09226 +H 5.27355 -0.49465 -0.94980 + +12 +-1237.81 +C 1.00591 -1.82458 1.42612 +C 1.95662 -1.87294 0.48461 +C 3.15514 -1.00139 0.56584 +O 3.36368 -0.19979 1.46355 +O 3.93099 -1.28074 -0.52812 +N 5.09366 -0.48545 -0.51917 +C 5.80536 -0.77326 -1.55351 +H 0.12946 -2.46105 1.36799 +H 1.08170 -1.14876 2.27529 +H 1.87979 -2.54622 -0.36017 +H 6.76081 -0.25197 -1.72379 +H 5.50865 -1.53053 -2.29939 + +16 +-1497.07 +C 2.51338 -3.03842 0.32865 +C 2.68836 -1.90377 -0.67033 +C 2.92417 -2.45027 -2.08387 +O 3.26939 -1.39533 -2.98354 +O 1.47618 -1.12781 -0.65000 +N 1.70392 0.12159 -1.25262 +C 0.62597 0.82543 -1.15515 +H 2.32816 -2.63825 1.33143 +H 3.40178 -3.67611 0.36718 +H 1.64635 -3.65764 0.07253 +H 3.52362 -1.26477 -0.35720 +H 2.02055 -2.92916 -2.47480 +H 3.74402 -3.17437 -2.09724 +H 2.73124 -0.62730 -2.69157 +H 0.59688 1.84469 -1.56963 +H -0.29193 0.45423 -0.66910 + +14 +-1382.97 +C -0.13759 -0.91005 -0.00858 +C 1.28722 -1.32296 -0.33262 +C 2.26560 -0.18291 -0.15643 +O 1.96839 0.93834 0.23677 +O 3.51878 -0.63420 -0.50940 +N 4.46700 0.39339 -0.36172 +C 5.62594 -0.05162 -0.70621 +H -0.82075 -1.75251 -0.15364 +H -0.46537 -0.08819 -0.65386 +H -0.22345 -0.57467 1.03033 +H 1.33657 -1.66428 -1.37181 +H 1.58790 -2.14199 0.32929 +H 6.50406 0.61116 -0.65874 +H 5.79624 -1.08383 -1.05544 + +18 +-1710.9 +C 2.71718 -0.92216 -0.50173 +C 2.26760 0.44863 -0.02016 +N 3.38646 1.39190 -0.12352 +C 3.22979 2.38131 -1.19416 +C 3.00204 2.75881 0.25161 +C 3.98170 3.60146 1.00870 +O 5.32150 3.30878 0.62201 +H 1.89466 -1.63918 -0.41590 +H 3.55278 -1.29767 0.09788 +H 3.03157 -0.89217 -1.55066 +H 1.96118 0.36684 1.03104 +H 1.38253 0.75819 -0.58910 +H 2.37355 2.31107 -1.85328 +H 4.14433 2.70364 -1.67905 +H 1.98396 2.93841 0.57525 +H 3.89021 3.40915 2.08306 +H 3.79388 4.66441 0.83119 +H 5.33014 2.34160 0.47156 + +16 +-1577.91 +C 0.86033 0.56399 -0.64772 +C 1.64853 1.86532 -0.64160 +N 2.81997 1.72065 0.22799 +C 4.07136 1.51288 -0.49452 +C 3.74811 2.85348 0.11763 +C 4.38595 3.25225 1.39031 +O 5.28661 4.08321 1.40437 +H -0.03442 0.66788 -1.27084 +H 0.53463 0.29293 0.36292 +H 1.45769 -0.26214 -1.04946 +H 1.00760 2.66223 -0.24714 +H 1.90162 2.13829 -1.67384 +H 4.04839 1.42003 -1.57387 +H 4.80502 0.88413 -0.00361 +H 3.48777 3.66815 -0.54793 +H 4.01501 2.77800 2.31479 + +14 +-1471.71 +C 1.20236 -0.03629 0.50480 +C 2.44824 0.07392 0.03514 +N 3.10365 1.23975 -0.15053 +C 2.63054 2.58325 0.10466 +C 4.01320 3.06949 -0.39645 +C 4.33215 1.57122 -0.60129 +O 5.26652 0.91402 -0.99453 +H 0.75022 -1.01619 0.62315 +H 0.60201 0.82258 0.78167 +H 3.01639 -0.81590 -0.23115 +H 2.42600 2.79055 1.15886 +H 1.78471 2.88367 -0.52021 +H 3.99834 3.65082 -1.32150 +H 4.63852 3.55794 0.35473 + +16 +-1609.94 +C 3.25112 -0.14660 1.45388 +C 2.61689 0.19700 0.11609 +N 2.87785 1.54517 -0.31829 +C 2.45124 2.78571 0.33299 +C 3.66354 3.46193 -0.33834 +C 4.10791 2.02287 -0.65789 +O 5.12725 1.46652 -0.98674 +H 3.03408 -1.18563 1.72016 +H 2.86607 0.49557 2.25236 +H 4.33883 -0.02405 1.42176 +H 1.53066 0.06943 0.16657 +H 3.00563 -0.48132 -0.65174 +H 2.48593 2.74467 1.42509 +H 1.47370 3.13578 -0.00649 +H 3.44197 4.05931 -1.22616 +H 4.32936 4.00327 0.33626 + +16 +-1584.2 +C 2.37766 -0.43966 -1.42890 +C 2.39555 0.18474 -0.03910 +N 3.30802 1.33297 0.00697 +C 2.69671 2.52860 -0.61152 +C 2.95255 3.24522 0.71957 +O 2.84080 4.38768 1.11319 +C 3.33571 1.90948 1.36749 +H 1.73533 -1.32632 -1.43298 +H 3.38214 -0.75191 -1.73416 +H 1.99129 0.25697 -2.17988 +H 2.74858 -0.57810 0.66604 +H 1.37369 0.44995 0.26191 +H 1.63392 2.47380 -0.86808 +H 3.26269 2.93864 -1.45154 +H 4.32347 1.91027 1.83482 +H 2.58557 1.54786 2.07820 + +17 +-1625.54 +C 0.95679 -0.17821 0.11479 +C 0.52903 -0.11672 1.55366 +C -0.80318 0.47906 1.92789 +N -0.57669 -0.96154 2.01788 +N 1.74778 1.02632 -0.17120 +C 3.17671 0.76967 -0.34124 +C 2.29139 1.03534 -1.52801 +H 1.50956 -1.11147 -0.05282 +H 0.08009 -0.20014 -0.54474 +H 1.36237 -0.00872 2.23782 +H -1.46695 0.80788 1.13755 +H -0.88178 1.02329 2.86038 +H -0.42988 -1.24220 2.98935 +H 3.55544 -0.23421 -0.19199 +H 3.83978 1.56217 -0.01503 +H 2.35225 2.00764 -2.00157 +H 2.04655 0.21306 -2.18909 + +18 +-1709.01 +C 2.33071 -0.47848 -1.37754 +C 2.41268 0.14163 0.01146 +N 3.30139 1.30658 0.00361 +C 2.60361 2.51331 -0.52648 +C 3.28402 3.32058 0.60885 +O 4.56955 3.90880 0.29819 +C 3.31068 1.95658 1.34504 +H 1.71057 -1.38030 -1.34969 +H 3.32305 -0.76489 -1.74182 +H 1.88523 0.21282 -2.10015 +H 2.82297 -0.61067 0.69639 +H 1.40185 0.37907 0.36737 +H 1.50768 2.50975 -0.46578 +H 2.89930 2.79287 -1.54223 +H 2.63903 4.07148 1.07599 +H 5.06021 3.16930 -0.10783 +H 4.21132 1.75785 1.93374 +H 2.42977 1.78066 1.97609 + +18 +-1709.38 +C 1.14875 -0.18631 -0.36799 +C 2.64373 -0.20572 -0.09066 +N 3.14188 1.16150 0.05431 +C 4.58922 1.20454 0.29965 +C 5.51627 1.46567 -0.85379 +C 5.31539 2.52295 0.19059 +O 6.39076 2.73039 1.11980 +H 0.76990 -1.20925 -0.46207 +H 0.92612 0.34329 -1.30043 +H 0.59942 0.30214 0.44421 +H 3.15587 -0.70993 -0.91776 +H 2.83311 -0.77791 0.82406 +H 2.64285 1.62483 0.81510 +H 4.94257 0.53668 1.08300 +H 5.08208 1.64202 -1.83133 +H 6.45526 0.92748 -0.88317 +H 4.73238 3.39538 -0.08907 +H 7.03763 2.00417 1.10587 + +18 +-1718.24 +C 1.11712 0.13996 0.14397 +C 2.61727 -0.00269 -0.09483 +N 2.87701 -0.58744 -1.40687 +C 3.30322 1.33135 -0.05548 +C 3.79901 1.89441 1.25367 +C 4.78046 1.41324 0.22636 +O 5.48485 2.44494 -0.47790 +H 0.92382 0.58099 1.12841 +H 0.61772 -0.83460 0.10798 +H 0.64829 0.79078 -0.60323 +H 3.03490 -0.66863 0.66931 +H 2.42835 -0.02160 -2.12547 +H 2.43068 -1.50193 -1.45951 +H 2.88926 2.03741 -0.76771 +H 3.68766 1.30439 2.15511 +H 3.71713 2.96379 1.41103 +H 5.31374 0.49048 0.43366 +H 5.71700 2.14246 -1.37332 + +18 +-1714.28 +C 1.11642 0.07071 0.16465 +C 2.62611 0.04932 -0.07331 +N 2.91465 -0.73182 -1.28323 +C 3.15024 1.49030 -0.19530 +C 3.16438 2.33946 1.08680 +C 4.63716 2.56293 0.76070 +O 4.60699 1.54376 -0.26334 +H 0.87350 0.61036 1.08624 +H 0.71705 -0.94494 0.26105 +H 0.58789 0.56912 -0.65587 +H 3.11239 -0.44899 0.77328 +H 2.47672 -0.29993 -2.09497 +H 2.51774 -1.66520 -1.19849 +H 2.72150 2.02106 -1.05612 +H 2.99239 1.79323 2.01831 +H 2.53970 3.23525 1.05924 +H 4.88279 3.54209 0.33905 +H 5.33628 2.31471 1.56347 + +18 +-1715.47 +C 0.62471 -0.04522 -0.00451 +C 2.09990 -0.26260 -0.33755 +N 2.24872 -0.68243 -1.73157 +C 2.92610 0.97400 -0.04879 +C 2.73554 2.19682 -0.89586 +C 3.49368 1.14994 1.34663 +O 4.30610 0.70331 0.25436 +H 0.50627 0.27063 1.03733 +H 0.05205 -0.96897 -0.14230 +H 0.17268 0.72661 -0.63643 +H 2.46559 -1.08706 0.28773 +H 1.80771 -0.00410 -2.34928 +H 1.75226 -1.56011 -1.87543 +H 3.39049 3.01558 -0.57568 +H 1.70439 2.55865 -0.83065 +H 2.96509 1.99109 -1.94643 +H 3.24799 0.42490 2.11243 +H 3.66893 2.15020 1.72227 + +18 +-1703.79 +C 0.87710 -0.33307 0.42434 +C 2.21505 -0.35474 -0.29879 +N 3.23883 0.27997 0.53094 +C 4.52860 0.28141 -0.18397 +C 5.60323 0.91643 0.70991 +O 6.29438 -0.34779 0.86524 +C 5.30050 -1.02307 0.05850 +H 0.10566 -0.79836 -0.19759 +H 0.56123 0.69265 0.64223 +H 0.92698 -0.88562 1.36855 +H 2.11177 0.18078 -1.24976 +H 2.48443 -1.39354 -0.52232 +H 3.26854 -0.16539 1.44968 +H 4.51673 0.65266 -1.21296 +H 5.28584 1.31417 1.67937 +H 6.23906 1.65356 0.20947 +H 5.75063 -1.46119 -0.83772 +H 4.79843 -1.80997 0.63041 + +18 +-1713.57 +C 1.07571 0.02372 0.14457 +C 2.58628 -0.02044 -0.07714 +N 2.88059 -0.70536 -1.33768 +C 3.15241 1.39250 -0.11491 +C 3.19987 2.15533 1.21779 +O 4.59265 2.49496 1.01434 +C 4.68255 1.52201 -0.05722 +H 0.83526 0.50333 1.09932 +H 0.65022 -0.98564 0.16325 +H 0.56916 0.59271 -0.64406 +H 3.04672 -0.59108 0.73796 +H 2.36958 -0.26405 -2.10244 +H 2.53098 -1.66292 -1.29402 +H 2.71884 2.00327 -0.91951 +H 3.07159 1.55962 2.12698 +H 2.56592 3.04499 1.26635 +H 5.14735 1.94432 -0.95232 +H 5.23765 0.63567 0.26570 + +18 +-1717.09 +C 1.09198 0.17897 0.11350 +C 2.59043 -0.04026 -0.07057 +N 2.86507 -0.64396 -1.37537 +C 3.34220 1.25463 0.00593 +O 3.69020 1.66878 1.33800 +C 4.77315 1.28799 0.47962 +C 5.68133 2.40025 0.09735 +H 0.88620 0.62762 1.09163 +H 0.54451 -0.76808 0.05550 +H 0.68578 0.85488 -0.64793 +H 2.94449 -0.72821 0.70638 +H 2.44259 -0.07768 -2.10999 +H 2.39939 -1.54953 -1.42564 +H 2.99722 2.01174 -0.68561 +H 5.28870 0.35794 0.67731 +H 5.14000 3.33975 -0.05561 +H 6.20597 2.15461 -0.83105 +H 6.42944 2.56212 0.87953 + +18 +-1720.2 +C 1.09098 0.11297 0.22390 +C 2.55239 -0.06734 -0.17971 +N 2.63757 -0.52943 -1.57275 +C 3.32138 1.23315 -0.07036 +O 3.07196 2.17616 -1.13095 +C 3.64311 1.83295 1.27188 +C 4.73997 1.22938 0.44077 +H 1.01366 0.43429 1.26833 +H 0.53602 -0.82597 0.12164 +H 0.59188 0.87249 -0.38904 +H 3.00752 -0.82721 0.46588 +H 2.03092 0.06477 -2.13889 +H 2.22165 -1.45857 -1.62979 +H 3.39206 1.78636 -1.96505 +H 3.33692 1.30350 2.16566 +H 3.60659 2.91258 1.36132 +H 5.45080 1.90193 -0.02490 +H 5.16943 0.28945 0.76575 + +18 +-1706.79 +C 0.93734 0.10956 0.19959 +C 2.35318 -0.44374 0.25154 +N 3.31482 0.62433 -0.02030 +C 4.68131 0.10048 -0.02700 +C 5.61227 1.20823 -0.40059 +C 6.38734 1.97857 0.63652 +O 6.99332 0.93052 -0.13024 +H 0.21385 -0.68772 0.40120 +H 0.71161 0.52628 -0.78827 +H 0.78859 0.89623 0.94726 +H 2.44663 -1.24063 -0.49454 +H 2.53404 -0.87965 1.24101 +H 3.23374 1.34289 0.69831 +H 4.77856 -0.69899 -0.77132 +H 4.93846 -0.31448 0.95502 +H 5.37522 1.67501 -1.34734 +H 6.20352 1.78523 1.68575 +H 6.67942 2.99581 0.40689 + +16 +-1643.51 +C 0.81914 -1.25148 0.71718 +C -0.26007 -1.25829 -0.35066 +C -1.49384 -0.50281 -0.11924 +C -1.52896 0.79984 0.19897 +C -0.24560 1.56331 0.31012 +C 0.90655 0.91382 -0.48715 +N 1.00801 -0.55333 -0.54330 +H 1.40224 -2.15635 0.84648 +H 0.68342 -0.67557 1.62339 +H -0.37399 -2.16295 -0.93751 +H -2.42952 -1.05078 -0.20018 +H -2.46947 1.30710 0.38912 +H 0.02488 1.64070 1.36893 +H -0.39707 2.58317 -0.05893 +H 1.85894 1.31985 -0.12349 +H 0.82024 1.25535 -1.52791 + +18 +-1713.09 +C 0.84085 -0.56971 -0.06117 +C 2.31407 -0.18502 -0.19136 +N 2.93641 -0.97322 -1.26202 +C 2.45612 1.32448 -0.45764 +C 3.88789 1.76429 -0.50902 +C 4.56379 2.08451 -1.81563 +O 4.06542 3.11702 -0.95283 +H 0.37327 -0.02849 0.76760 +H 0.72933 -1.64073 0.13792 +H 0.28304 -0.33506 -0.97402 +H 2.82612 -0.43167 0.74679 +H 2.46030 -0.78905 -2.14517 +H 2.80219 -1.96738 -1.07439 +H 1.96056 1.87704 0.35015 +H 1.93668 1.59502 -1.38618 +H 4.48398 1.42996 0.32918 +H 4.03097 1.90037 -2.73949 +H 5.63694 1.95788 -1.87961 + +20 +-1858.16 +C 1.26125 0.75787 0.23680 +C 2.66398 0.46756 -0.27565 +N 3.49759 1.66046 -0.13785 +C 4.85397 1.41665 -0.62821 +C 5.73620 2.65252 -0.45683 +C 5.25073 3.85025 -1.26150 +O 6.17910 4.91762 -1.09797 +H 0.62917 -0.12921 0.12825 +H 0.79639 1.57419 -0.32560 +H 1.27508 1.03435 1.29602 +H 2.60218 0.16570 -1.32830 +H 3.08891 -0.36789 0.29428 +H 3.53541 1.93476 0.84435 +H 4.82732 1.13791 -1.68836 +H 5.30882 0.58561 -0.07609 +H 6.76122 2.40712 -0.76388 +H 5.80831 2.92836 0.60356 +H 4.27046 4.19341 -0.91613 +H 5.18940 3.60719 -2.32697 +H 5.81802 5.67863 -1.58407 + +14 +-1457.71 +C 0.97789 -0.42476 -0.23348 +C 2.27538 -0.10211 -0.14934 +N 2.88487 1.14533 -0.00971 +C 2.07337 2.26750 0.10138 +C 2.46427 3.54393 0.21054 +C 4.28496 1.19174 0.01764 +O 5.05658 0.24005 -0.07768 +H 0.69930 -1.46981 -0.34397 +H 0.15717 0.27823 -0.20784 +H 2.98388 -0.93172 -0.20256 +H 1.00022 2.10500 0.10327 +H 3.49356 3.87836 0.22034 +H 1.71426 4.32681 0.29233 +H 4.68919 2.20479 0.14167 + +20 +-1864.13 +C 1.30522 -0.74479 -0.12565 +C 2.81211 -0.67576 -0.37520 +N 3.10067 -1.07576 -1.75391 +C 3.34029 0.74247 -0.10217 +C 4.84781 0.92717 -0.33055 +C 5.72510 0.03991 0.54442 +O 5.47000 0.28537 1.92214 +H 1.07372 -0.48184 0.91210 +H 0.92316 -1.75618 -0.30395 +H 0.75612 -0.05625 -0.77795 +H 3.29943 -1.38648 0.30052 +H 2.60776 -0.45937 -2.39980 +H 2.72659 -2.00968 -1.92069 +H 3.09810 1.02165 0.93145 +H 2.80985 1.46113 -0.74155 +H 5.08551 1.97645 -0.11577 +H 5.09554 0.75682 -1.38398 +H 6.78372 0.24380 0.35156 +H 5.55429 -1.02184 0.34645 +H 5.69752 1.21518 2.09478 + +16 +-1605.65 +C 0.98690 -0.11899 -0.13159 +C 2.50169 -0.04105 -0.10107 +N 3.12957 -1.27525 -0.19137 +C 3.13762 1.15037 -0.01175 +C 2.48639 2.49136 0.18482 +C 4.62533 1.21756 -0.12552 +O 5.25958 2.25078 0.05490 +H 0.52493 0.77498 -0.56031 +H 0.59738 -0.27410 0.87957 +H 0.65620 -0.95661 -0.75668 +H 2.51521 -2.06099 0.02135 +H 3.99784 -1.35039 0.33330 +H 1.43662 2.42073 0.48072 +H 2.54290 3.07866 -0.73734 +H 2.98697 3.05073 0.98299 +H 5.13991 0.28213 -0.39528 + +16 +-1609.38 +C 0.95713 -0.00514 0.23695 +C 2.42223 -0.21169 -0.08405 +N 2.76691 -1.50166 -0.43714 +C 3.24858 0.84764 -0.02341 +C 4.72034 0.88723 -0.23064 +C 5.56032 -0.33642 0.02594 +O 5.23347 1.94841 -0.58776 +H 0.73037 1.02728 0.52431 +H 0.65845 -0.65329 1.06799 +H 0.34035 -0.25108 -0.63399 +H 1.97363 -2.07310 -0.72487 +H 3.52485 -1.56351 -1.11228 +H 2.85096 1.83328 0.20626 +H 5.13810 -0.94229 0.83075 +H 6.55646 -0.01884 0.35001 +H 5.65447 -0.92206 -0.89073 + +18 +-1721.45 +C 0.92805 -0.11927 -0.05609 +C 2.45299 -0.02464 0.00400 +N 3.03612 -0.85438 -1.04734 +C 2.90243 1.41472 -0.07170 +C 3.71690 1.96115 -0.98989 +C 4.14486 3.39028 -1.01216 +O 5.55730 3.44011 -0.89018 +H 0.46816 0.43759 0.76794 +H 0.59611 -1.16048 0.02693 +H 0.53379 0.28592 -0.99537 +H 2.78822 -0.42391 0.96867 +H 2.66912 -0.55095 -1.94822 +H 2.72078 -1.81582 -0.93200 +H 2.52266 2.04984 0.72909 +H 4.12487 1.34705 -1.79020 +H 3.70455 3.97396 -0.19790 +H 3.86309 3.85459 -1.96187 +H 5.79595 2.84307 -0.15988 + +18 +-1723.15 +C 1.19760 -0.55193 0.41038 +C 2.38570 0.11833 -0.28772 +N 2.61532 -0.54718 -1.57721 +C 2.27672 1.61613 -0.51540 +C 1.19306 2.35978 -0.21943 +C 3.51594 2.28386 -1.07118 +O 3.74743 1.86099 -2.40788 +H 1.02098 -0.10946 1.39785 +H 1.38859 -1.62035 0.56399 +H 0.27458 -0.46240 -0.17482 +H 3.26900 -0.05384 0.34104 +H 1.74295 -0.51950 -2.11006 +H 2.78899 -1.53850 -1.40723 +H 0.28466 1.93711 0.19490 +H 1.18208 3.43172 -0.39853 +H 4.39313 2.02907 -0.46578 +H 3.43003 3.37557 -1.07896 +H 3.53272 0.90315 -2.41395 + +20 +-1867.54 +C 1.35565 -0.46557 0.35732 +C 2.82604 -0.15221 0.64678 +N 3.65575 -1.19772 0.02163 +C 3.26064 1.25602 0.15170 +C 2.39284 2.36632 0.75446 +C 4.73604 1.55036 0.48336 +O 5.61279 0.68985 -0.23515 +H 0.69092 0.18696 0.93051 +H 1.10937 -1.49471 0.64315 +H 1.12263 -0.34568 -0.70591 +H 2.98426 -0.21045 1.73089 +H 3.43060 -1.24794 -0.97585 +H 3.38406 -2.10833 0.39921 +H 3.14594 1.28725 -0.94020 +H 2.40193 2.32645 1.84922 +H 1.35492 2.29152 0.41592 +H 2.75552 3.35426 0.44947 +H 4.93433 1.42789 1.55442 +H 4.99938 2.57747 0.20933 +H 5.22996 -0.21087 -0.13518 + +20 +-1871.07 +C 0.91221 -0.09553 -0.08427 +C 2.42548 0.04567 0.06311 +N 3.10963 -0.73940 -0.98894 +C 2.94814 1.51788 0.05356 +C 2.55853 2.30840 -1.19970 +C 2.51249 2.28171 1.30555 +O 4.38562 1.45513 0.07814 +H 0.38485 0.44346 0.70841 +H 0.61469 -1.14792 -0.01298 +H 0.55663 0.28124 -1.04909 +H 2.72459 -0.40999 1.01588 +H 2.75693 -0.45890 -1.90530 +H 2.84628 -1.72135 -0.89010 +H 2.91677 1.81930 -2.11162 +H 3.02544 3.30057 -1.18857 +H 1.47595 2.44586 -1.27786 +H 2.81561 1.74714 2.21293 +H 1.42989 2.43585 1.33769 +H 2.99910 3.26304 1.35152 +H 4.60165 0.64862 -0.43705 + +17 +-1642.63 +C -1.67308 0.75465 0.52365 +C -1.08116 -0.36126 -0.29286 +C -0.25953 -1.44354 0.34920 +N 1.09036 -1.40695 -0.20435 +C 1.70805 -0.07669 -0.06245 +C 0.76050 1.09662 0.29707 +N -0.54934 1.01742 -0.37253 +H -2.62657 1.15999 0.20602 +H -1.50835 0.78177 1.59321 +H -1.59552 -0.69593 -1.18486 +H -0.22910 -1.33735 1.44057 +H -0.71247 -2.41742 0.13471 +H 1.67599 -2.11451 0.23325 +H 2.49284 -0.12851 0.70105 +H 2.20768 0.14858 -1.01100 +H 0.65451 1.14699 1.38968 +H 1.23979 2.03751 0.00128 + +16 +-1564. +C 0.99353 -0.04038 -0.01601 +C 2.52000 0.00000 0.00000 +N 3.05549 -0.70313 -1.16337 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +C 3.88132 3.84424 0.00000 +O 2.83682 4.71684 -0.40746 +H 0.58152 0.47159 0.86129 +H 0.62680 -1.07273 -0.00067 +H 0.58267 0.45160 -0.90577 +H 2.87254 -0.51478 0.90076 +H 2.75330 -0.21625 -2.00535 +H 2.64422 -1.63349 -1.21218 +H 4.71786 3.96032 -0.69616 +H 4.21568 4.14763 0.99649 +H 3.23365 5.59720 -0.50266 + +20 +-1870.48 +C 1.60954 -0.93297 -0.01804 +C 3.08220 -0.54752 0.12660 +N 3.89059 -1.33378 -0.81445 +C 3.27116 0.96274 -0.11425 +C 4.71232 1.48180 0.02149 +C 5.31160 1.26795 1.40385 +O 5.56056 0.87184 -0.94696 +H 0.99647 -0.39294 0.71147 +H 1.46364 -2.00490 0.15603 +H 1.22791 -0.69787 -1.01808 +H 3.40151 -0.79718 1.14419 +H 3.54259 -1.18019 -1.76417 +H 3.73811 -2.32871 -0.63528 +H 2.63223 1.51751 0.58528 +H 2.91612 1.20312 -1.12548 +H 4.71123 2.55623 -0.19297 +H 5.47771 0.20674 1.61342 +H 4.67245 1.69104 2.18521 +H 6.29429 1.74886 1.46417 +H 5.32943 -0.08456 -0.94137 + +16 +-1606.54 +C 2.47223 -0.33256 1.72359 +C 2.20766 0.31481 0.37205 +N 3.02101 1.51392 0.16620 +C 2.62168 2.76932 0.59843 +C 1.48630 3.06352 1.24043 +C 4.26498 1.34258 -0.44010 +O 4.74603 0.28290 -0.82607 +H 1.86450 -1.23559 1.83705 +H 2.22889 0.34764 2.54584 +H 3.52544 -0.61451 1.82496 +H 1.14585 0.55546 0.25380 +H 2.43830 -0.41278 -0.41554 +H 3.31502 3.58318 0.38913 +H 0.73686 2.32731 1.50354 +H 1.27944 4.08889 1.53323 +H 4.82138 2.28870 -0.55122 + +20 +-1853.29 +C 0.97002 -0.27822 0.20802 +C 2.46110 -0.13305 0.50039 +N 2.99228 1.22032 0.24020 +C 2.32787 2.22504 1.08071 +C 4.45618 1.27507 0.49428 +C 5.27024 0.50544 -0.55664 +O 4.86813 0.90009 -1.86723 +H 0.68186 -1.33314 0.26172 +H 0.72442 0.08603 -0.79461 +H 0.35778 0.26222 0.93734 +H 2.97117 -0.85327 -0.14894 +H 2.65718 -0.43809 1.53590 +H 1.26588 2.31348 0.82877 +H 2.75445 3.21928 0.90669 +H 2.41885 1.99404 2.14797 +H 4.70517 0.92393 1.50264 +H 4.77520 2.32338 0.42330 +H 5.13780 -0.57665 -0.46499 +H 6.33743 0.72305 -0.44624 +H 3.91005 1.08830 -1.78635 + +18 +-1748.27 +C 2.12832 -0.05267 -1.67533 +C 2.27458 0.13361 -0.17266 +N 2.86214 1.42707 0.17093 +C 1.94418 2.55191 0.28431 +C 4.24776 1.53259 0.18540 +C 4.83752 2.88658 0.48644 +O 4.98971 0.57352 -0.03119 +H 1.70030 -1.03571 -1.89569 +H 3.09764 0.01864 -2.17928 +H 1.47119 0.70916 -2.10647 +H 2.90640 -0.66768 0.22751 +H 1.29915 0.04793 0.31959 +H 1.16240 2.29780 1.00691 +H 1.48965 2.73645 -0.69357 +H 2.43511 3.46683 0.61823 +H 4.54520 3.60707 -0.28207 +H 5.92982 2.81354 0.48571 +H 4.52227 3.22491 1.47714 + +18 +-1719.24 +C 1.01577 -0.27496 0.77827 +C 2.47801 -0.12343 1.18476 +N 3.04399 1.20380 0.87420 +C 2.38404 2.26047 1.65391 +C 4.49683 1.18603 1.16014 +C 5.16135 2.42528 0.59880 +O 5.93417 3.13082 1.24264 +H 0.70650 -1.31988 0.88742 +H 0.86284 0.01219 -0.26709 +H 0.35330 0.32746 1.40700 +H 3.04026 -0.88539 0.62975 +H 2.58775 -0.35857 2.25108 +H 1.32664 2.34512 1.38447 +H 2.81857 3.24247 1.43786 +H 2.45664 2.08301 2.73275 +H 4.97433 0.33888 0.65344 +H 4.70276 1.10946 2.23412 +H 4.96123 2.63348 -0.46605 + +18 +-1746.49 +C 1.66950 -0.18560 1.09100 +C 2.09784 0.28180 -0.29062 +N 2.86288 1.52190 -0.23032 +C 2.15383 2.79494 -0.23961 +C 1.86321 3.26768 -1.65430 +C 4.24048 1.47603 -0.13542 +O 4.92281 0.46091 -0.08584 +H 1.11151 -1.12408 1.01871 +H 1.02824 0.55619 1.57768 +H 2.53772 -0.35124 1.73703 +H 1.22438 0.43485 -0.93283 +H 2.71298 -0.49735 -0.75570 +H 2.76987 3.54691 0.26637 +H 1.22604 2.68969 0.33162 +H 2.78777 3.37149 -2.23177 +H 1.35962 4.23912 -1.63459 +H 1.21727 2.55962 -2.18344 +H 4.69991 2.47815 -0.10858 + +16 +-1601.32 +C 1.25129 -0.19205 -0.69798 +C 2.59542 -0.09351 0.00181 +N 3.16270 1.22648 -0.20988 +C 4.49851 1.53146 -0.13139 +C 5.02697 2.75830 -0.11563 +C 6.48929 2.93355 -0.05279 +O 6.99963 4.04695 -0.04039 +H 0.82096 -1.18869 -0.56084 +H 1.35527 -0.00788 -1.77266 +H 0.54512 0.54412 -0.29971 +H 3.26468 -0.86622 -0.39346 +H 2.47172 -0.27175 1.07543 +H 2.52389 2.00991 -0.08390 +H 5.13487 0.64770 -0.09642 +H 4.43119 3.66097 -0.15927 +H 7.09337 2.01155 -0.01889 + +20 +-1859.72 +C 3.61174 1.63054 -3.62373 +C 4.70253 1.93907 -2.60703 +N 4.15834 1.81178 -1.25412 +C 5.14429 1.98817 -0.16342 +C 6.20303 0.88864 -0.11796 +C 5.78272 3.39186 -0.16354 +O 4.76001 4.38488 -0.23206 +H 3.99472 1.76776 -4.64025 +H 2.74939 2.29386 -3.49628 +H 3.26605 0.59518 -3.53145 +H 5.06090 2.95771 -2.78589 +H 5.53415 1.24727 -2.77140 +H 3.72699 0.89102 -1.15436 +H 4.55387 1.91319 0.75951 +H 6.88534 0.93800 -0.97204 +H 5.73784 -0.10305 -0.10637 +H 6.80633 0.97988 0.79185 +H 6.45805 3.53326 -1.01341 +H 6.35515 3.55760 0.75456 +H 4.04338 3.96884 -0.75401 + +18 +-1728.07 +C 1.54681 -0.76681 0.51377 +C 3.02754 -0.73444 0.16574 +N 3.50045 0.65141 0.17143 +C 4.92574 0.75551 -0.19209 +C 5.24547 2.20852 -0.52543 +C 5.83455 0.31857 0.95498 +O 5.45955 0.09352 2.10319 +H 1.18692 -1.80042 0.53374 +H 0.95530 -0.21826 -0.22694 +H 1.35888 -0.32584 1.49847 +H 3.16677 -1.17935 -0.82606 +H 3.57635 -1.34462 0.89111 +H 3.38874 1.02465 1.11915 +H 5.14777 0.13025 -1.06432 +H 5.05995 2.86816 0.33063 +H 4.64097 2.56280 -1.36745 +H 6.30077 2.32122 -0.79831 +H 6.90319 0.23130 0.69092 + +18 +-1795.54 +C -1.23883 -0.77507 -0.53002 +C -1.20501 0.75346 -0.51446 +N -0.00580 1.08611 0.30552 +C 1.20473 0.75697 -0.49788 +C 1.24667 -0.77263 -0.50752 +C -0.00227 -1.12095 0.30191 +C -0.01200 0.00082 1.32349 +H -1.18911 -1.18397 -1.54390 +H -2.14906 -1.14329 -0.04431 +H -2.10459 1.15258 -0.03102 +H -1.15650 1.18574 -1.52000 +H 2.09646 1.16262 -0.00568 +H 1.16608 1.18481 -1.50610 +H 2.15032 -1.13346 -0.00396 +H 1.21923 -1.18449 -1.52196 +H -0.00448 -2.13641 0.70228 +H -0.90921 0.02617 1.95306 +H 0.87497 0.02917 1.96670 + +20 +-1860.48 +C 1.80320 0.75588 -1.09882 +C 3.29239 1.00853 -0.92063 +N 3.49878 2.29735 -0.25671 +C 4.93710 2.56927 -0.08900 +C 5.19515 3.96235 0.52042 +C 4.78762 5.10364 -0.40430 +O 4.48785 4.08863 1.75783 +H 1.64055 -0.21400 -1.57977 +H 1.34520 1.52570 -1.72901 +H 1.28239 0.74564 -0.13552 +H 3.77306 1.00424 -1.90548 +H 3.72669 0.19716 -0.32488 +H 3.07617 2.25030 0.67158 +H 5.45589 2.49943 -1.05248 +H 5.35935 1.81136 0.58227 +H 6.26303 4.05311 0.74821 +H 3.71049 5.09618 -0.60312 +H 5.32129 5.05182 -1.35785 +H 5.00866 6.06760 0.06700 +H 3.54507 4.14922 1.52208 + +18 +-1732.59 +C 1.06090 -0.63414 0.22260 +C 2.57459 -0.48757 0.24489 +N 2.94214 0.89641 -0.04896 +C 4.39713 1.07287 0.00803 +C 4.72838 2.52404 -0.31144 +C 4.84495 2.89231 -1.76757 +O 4.83395 3.37230 0.57698 +H 0.78043 -1.67499 0.41287 +H 0.64886 -0.34657 -0.75051 +H 0.59097 -0.01234 0.99193 +H 3.00820 -1.15930 -0.50475 +H 2.94988 -0.78741 1.23028 +H 2.51542 1.51495 0.64590 +H 4.91025 0.42937 -0.71466 +H 4.78933 0.84506 1.00566 +H 5.58069 2.24593 -2.25262 +H 5.18041 3.92914 -1.85841 +H 3.87213 2.78722 -2.25348 + +18 +-1727.42 +C 1.09832 0.28397 -0.47472 +C 2.58825 0.13474 -0.20867 +N 3.20566 1.45727 -0.09995 +C 4.64415 1.33984 0.16601 +C 5.27256 2.72704 0.22171 +C 6.75369 2.66055 0.49046 +O 7.38058 1.62717 0.69944 +H 0.62773 -0.70206 -0.54894 +H 0.91524 0.81646 -1.41471 +H 0.60213 0.83343 0.33311 +H 3.04087 -0.42981 -1.03125 +H 2.73212 -0.43363 0.71702 +H 2.75827 1.97329 0.65795 +H 5.12593 0.75428 -0.62678 +H 4.81165 0.81548 1.11510 +H 4.81986 3.33014 1.01666 +H 5.13340 3.25296 -0.72945 +H 7.26777 3.63700 0.50468 + +15 +-1449.31 +C 1.00560 0.00143 -0.03267 +C 2.51180 -0.08422 0.07306 +N 3.02768 -1.36473 0.10810 +C 3.22148 1.05626 0.12551 +C 4.68836 1.11374 0.28011 +N 5.32624 2.24019 0.25337 +O 6.69385 1.99206 0.42397 +H 0.64264 1.03522 -0.03307 +H 0.53741 -0.51413 0.81303 +H 0.66336 -0.47157 -0.95969 +H 2.41239 -2.07149 -0.29021 +H 3.98099 -1.45797 -0.23128 +H 2.73737 2.02659 0.07844 +H 5.21816 0.15713 0.42455 +H 7.07153 2.89122 0.40644 + +15 +-1508.36 +C 0.95736 -0.03143 0.10359 +C 2.46125 -0.13099 0.02816 +N 2.96397 -1.40642 -0.14765 +C 3.21158 0.98111 0.14539 +C 4.69039 0.97766 0.03961 +N 5.27468 2.14143 0.43308 +O 5.34905 0.03185 -0.37227 +H 0.61469 0.99577 0.26734 +H 0.57840 -0.64407 0.92860 +H 0.50663 -0.38821 -0.82861 +H 2.41309 -1.98861 -0.77256 +H 3.95880 -1.40051 -0.40725 +H 2.74210 1.94468 0.30049 +H 4.77012 2.91786 0.83333 +H 6.28503 2.18060 0.41005 + +17 +-1580.34 +C 0.98648 -0.13058 -0.15848 +C 2.49316 0.03083 -0.00364 +N 3.22396 -0.77143 -0.99481 +C 2.89846 1.50566 -0.10956 +C 2.78035 2.20869 -1.44548 +N 3.31045 2.10245 0.97364 +O 3.63807 3.44182 0.72978 +H 0.45505 0.48524 0.57575 +H 0.68630 -1.17323 -0.00457 +H 0.64021 0.17625 -1.15171 +H 2.78340 -0.32330 0.99300 +H 2.84430 -0.61193 -1.92679 +H 3.06498 -1.75993 -0.80025 +H 2.30300 1.57149 -2.19269 +H 3.77899 2.47829 -1.80077 +H 2.17561 3.11320 -1.33553 +H 3.97079 3.73544 1.59860 + +17 +-1577.76 +C 0.76901 -0.47425 -0.31559 +C 2.22040 -0.08284 -0.03378 +N 3.11918 -1.05035 -0.67354 +C 2.55070 1.32307 -0.54319 +C 1.81153 2.36228 0.25278 +N 0.92393 3.11721 -0.30831 +O 0.39411 3.98302 0.65454 +H 0.07397 0.18687 0.21232 +H 0.56569 -1.49615 0.02444 +H 0.53845 -0.42231 -1.38549 +H 2.38899 -0.12876 1.04874 +H 2.96453 -1.04957 -1.68251 +H 2.88757 -1.99317 -0.36006 +H 2.31044 1.42926 -1.60738 +H 3.61979 1.53082 -0.41474 +H 2.05609 2.44497 1.32675 +H -0.23106 4.51965 0.13152 + +17 +-1632.27 +C 0.67333 -0.37267 -0.10176 +C 2.19646 -0.23893 -0.04124 +N 2.78521 -1.07024 -1.10515 +C 2.67058 1.20627 -0.22784 +C 2.31869 2.10984 0.93530 +N 2.68268 3.41427 0.75218 +O 1.76173 1.75488 1.96455 +H 0.18967 0.17126 0.71509 +H 0.37006 -1.42239 -0.01236 +H 0.27248 0.01421 -1.04549 +H 2.54952 -0.62225 0.92316 +H 2.40950 -0.78864 -2.01050 +H 2.48950 -2.03830 -0.97387 +H 2.24875 1.63583 -1.14504 +H 3.76459 1.22487 -0.32227 +H 3.27899 3.71111 -0.00740 +H 2.51814 4.05484 1.51840 + +17 +-1576.99 +C 2.11681 0.03828 0.78147 +C 3.49050 -0.16432 0.16426 +N 4.16684 1.12862 0.12326 +C 5.37169 1.18484 -0.35826 +C 6.12630 -0.01730 -0.88340 +N 6.02904 2.40033 -0.40208 +O 5.15661 3.49586 -0.34532 +H 1.57278 -0.91031 0.82564 +H 1.52450 0.74815 0.19408 +H 2.20019 0.43503 1.79905 +H 3.36768 -0.57262 -0.84468 +H 4.04929 -0.88064 0.77599 +H 5.58004 -0.46119 -1.71988 +H 6.24339 -0.75809 -0.08803 +H 7.12132 0.27124 -1.23422 +H 6.78270 2.51131 -1.07570 +H 4.37078 3.11628 0.11169 + +17 +-1572.45 +C 2.35035 0.06184 1.69690 +C 2.46664 0.24261 0.19142 +N 3.02963 1.54974 -0.14178 +C 2.12817 2.68900 -0.09691 +C 4.39318 1.74182 -0.15351 +N 5.30688 0.83352 -0.04065 +O 6.56662 1.44113 -0.10671 +H 1.93254 -0.92268 1.92829 +H 1.69445 0.81979 2.13684 +H 3.32745 0.14076 2.18354 +H 1.47643 0.13459 -0.26742 +H 3.08324 -0.55969 -0.23151 +H 1.11281 2.40708 -0.39397 +H 2.46130 3.47549 -0.78237 +H 2.09044 3.10460 0.91513 +H 4.67003 2.80509 -0.27975 +H 7.16640 0.67595 -0.03685 + +17 +-1639.97 +C -0.88151 -0.03569 -1.11681 +C -0.59818 1.08331 -0.07795 +C -1.11946 0.03311 0.93814 +N -0.67980 -1.04206 -0.01826 +C 0.77907 -1.22862 0.17594 +C 1.60881 0.05135 -0.07664 +N 0.85296 1.29340 0.15882 +H -1.91277 -0.02831 -1.49631 +H -0.22346 -0.11354 -1.98908 +H -1.18062 2.00396 -0.15872 +H -0.66452 0.02152 1.93547 +H -2.20892 0.05567 1.07627 +H 0.95465 -1.58909 1.19739 +H 1.12672 -2.02078 -0.49760 +H 1.94896 0.04934 -1.12012 +H 2.50768 0.04644 0.54893 +H 1.26145 2.04045 -0.40016 + +17 +-1632.05 +C 2.61124 -0.34385 1.50273 +C 2.64462 0.10901 0.05049 +N 3.11316 1.48512 -0.10124 +C 2.13814 2.53506 0.16655 +C 4.47388 1.68815 -0.17571 +N 4.88198 2.97372 -0.30498 +O 5.31717 0.79840 -0.13290 +H 2.28510 -1.38659 1.56638 +H 1.91711 0.26369 2.09175 +H 3.59995 -0.26541 1.96588 +H 1.64779 0.02956 -0.39742 +H 3.30356 -0.55905 -0.51625 +H 1.24467 2.35304 -0.43794 +H 2.51452 3.53312 -0.06365 +H 1.87306 2.50743 1.22751 +H 4.35660 3.54277 -0.95063 +H 5.88444 3.03987 -0.43159 + +17 +-1570.95 +C 1.18282 -0.66775 0.23508 +C 2.65900 -0.54886 0.57913 +N 3.25974 0.54488 -0.18399 +C 4.68720 0.67071 0.13206 +C 5.25373 1.80555 -0.68585 +N 5.68897 2.88569 -0.12000 +O 6.15744 3.75798 -1.10917 +H 0.72768 -1.48495 0.80474 +H 1.03987 -0.88013 -0.83057 +H 0.64105 0.25350 0.47715 +H 3.15589 -1.49549 0.34053 +H 2.76356 -0.36952 1.65490 +H 2.79298 1.42100 0.06067 +H 5.22675 -0.23909 -0.14958 +H 4.84216 0.87416 1.19693 +H 5.27382 1.67190 -1.78299 +H 6.46171 4.52428 -0.58777 + +17 +-1626.77 +C 1.80583 -0.86689 0.12241 +C 3.13941 -0.48969 0.74848 +N 3.76686 0.57801 -0.03179 +C 5.06619 0.95759 0.57282 +C 5.77890 2.01384 -0.27923 +N 5.21407 2.26427 -1.49769 +O 6.79560 2.59654 0.08197 +H 1.33551 -1.67231 0.69529 +H 1.93730 -1.21777 -0.90665 +H 1.11748 -0.01541 0.10989 +H 3.78534 -1.37490 0.76782 +H 2.97366 -0.16455 1.78224 +H 3.16263 1.40250 -0.01128 +H 5.72852 0.08748 0.63254 +H 4.91102 1.37779 1.57222 +H 4.52635 1.60308 -1.84290 +H 5.70983 2.86207 -2.14294 + +20 +-1850.08 +C 0.69075 2.35037 -1.03463 +C 1.98678 1.66436 -1.43766 +N 3.06623 2.08068 -0.54520 +C 4.32569 1.40071 -0.87973 +C 5.41127 1.74374 0.14834 +O 5.03460 1.21974 1.42819 +C 6.00505 1.53066 2.42008 +H -0.11449 2.06301 -1.71765 +H 0.79101 3.44003 -1.07090 +H 0.39052 2.06611 -0.02093 +H 2.22803 1.93593 -2.47131 +H 1.84545 0.57808 -1.39394 +H 2.83530 1.84202 0.42241 +H 4.66160 1.70972 -1.87538 +H 4.17031 0.31513 -0.88004 +H 5.54602 2.82983 0.21579 +H 6.35905 1.28784 -0.15993 +H 5.66044 1.12925 3.37650 +H 6.12202 2.61399 2.51747 +H 6.96496 1.06799 2.17197 + +14 +-1427.51 +C 1.02775 -0.06182 0.05594 +C 2.53308 -0.11578 -0.04746 +N 3.10720 -1.38351 -0.12923 +C 3.24591 1.02575 -0.04013 +C 4.71927 1.12924 -0.05060 +O 5.35293 -0.01762 0.26594 +O 5.29440 2.17817 -0.28955 +H 0.65093 0.96455 0.11819 +H 0.69046 -0.59638 0.95028 +H 0.57233 -0.53180 -0.82212 +H 2.39478 -2.11613 -0.05264 +H 3.54416 -1.50948 -1.05166 +H 2.75551 1.99400 -0.00891 +H 4.69454 -0.72762 0.45952 + +16 +-1565.9 +C 1.80696 -0.66751 0.35524 +C 1.94494 0.19282 -0.89789 +N 0.80277 -0.05062 -1.80354 +C 2.01247 1.68109 -0.54432 +C 2.35532 2.55874 -1.72709 +O 1.73096 2.20992 -2.87498 +O 3.06877 3.54815 -1.64389 +H 2.66927 -0.52772 1.01592 +H 1.75548 -1.73118 0.09788 +H 0.90449 -0.41200 0.92185 +H 2.86032 -0.09458 -1.42900 +H -0.06856 0.00762 -1.26365 +H 0.83549 -1.03232 -2.10241 +H 2.79750 1.83406 0.20661 +H 1.06867 2.03825 -0.11584 +H 1.20193 1.37922 -2.75110 + +16 +-1555.53 +C 2.05255 -1.61219 0.29246 +C 3.54924 -1.36526 0.40044 +N 3.80972 -0.34804 1.42581 +C 5.27771 -0.14039 1.56716 +C 5.51958 1.13141 2.37926 +O 4.40706 1.91092 2.42886 +O 6.58171 1.44060 2.89371 +H 1.84855 -2.35889 -0.48186 +H 1.51809 -0.69431 0.02452 +H 1.64196 -1.98525 1.23690 +H 3.92406 -1.02577 -0.57167 +H 4.05315 -2.30497 0.65417 +H 3.46131 -0.71042 2.32081 +H 5.74674 0.00765 0.58899 +H 5.72924 -0.99006 2.08810 +H 3.71101 1.42735 1.91875 + +13 +-1340.28 +C 0.73551 0.27822 -0.14067 +C 2.03482 -0.01774 -0.00396 +N 2.62123 -1.25327 0.17206 +C 2.07563 -2.49255 0.23439 +N 2.71381 -3.59513 0.41173 +C 2.99083 1.13691 -0.04275 +O 4.19920 0.96099 0.08060 +H 0.37838 1.29479 -0.27389 +H -0.02653 -0.49374 -0.12149 +H 3.63452 -1.18224 0.26309 +H 0.98017 -2.52152 0.11705 +H 3.71585 -3.41267 0.50497 +H 2.55038 2.13766 -0.18655 + +13 +-1349.74 +C 3.66836 -1.97714 -0.12076 +C 4.52533 -0.95522 -0.05359 +N 4.09730 0.33586 -0.18240 +C 5.00396 1.24067 -0.10046 +N 4.63212 2.54469 -0.22186 +C 5.47613 3.61775 -0.15733 +O 5.10811 4.77891 -0.27007 +H 4.00829 -3.00090 -0.01854 +H 2.60936 -1.80320 -0.27967 +H 5.58212 -1.16523 0.10688 +H 6.08241 1.06705 0.06231 +H 3.65048 2.73201 -0.37146 +H 6.53139 3.34388 0.00732 + +13 +-1337.21 +C 2.48219 -1.09254 0.09150 +C 2.15123 0.20511 0.11060 +N 2.93453 1.29941 -0.25431 +C 2.36332 2.56253 -0.15638 +N 2.92538 3.68513 -0.44722 +C 4.24506 1.17294 -0.70291 +O 4.99500 2.08387 -1.04699 +H 1.75275 -1.83435 0.40900 +H 3.44022 -1.48580 -0.22289 +H 1.14515 0.45156 0.45052 +H 1.32358 2.57249 0.20985 +H 3.89228 3.50977 -0.77503 +H 4.60757 0.13732 -0.73741 + +14 +-1511. +C 2.67352 0.41472 0.88075 +C 2.32187 0.08203 -0.59723 +C 2.66679 1.48819 -0.79641 +C 2.49641 2.67429 -1.40709 +C 2.99488 3.60229 -0.42523 +C 3.37761 2.88817 0.71359 +N 3.32433 1.57868 0.36753 +H 3.35653 -0.27633 1.37986 +H 1.84929 0.65110 1.56390 +H 1.30876 -0.19889 -0.88127 +H 3.02263 -0.62504 -1.06070 +H 1.96781 2.90351 -2.32203 +H 2.96025 4.68222 -0.49691 +H 3.70299 3.21183 1.69291 + +21 +-2044.34 +C 1.05168 0.22880 0.84676 +C 2.52030 0.04712 0.49907 +C 3.28836 1.36416 0.60227 +C 4.75208 1.15511 0.23933 +C 5.68327 2.37708 0.46381 +C 6.77875 1.37510 0.88034 +C 5.64409 0.40428 1.26527 +H 0.52144 -0.72487 0.76251 +H 0.57391 0.94427 0.17020 +H 0.93418 0.59332 1.87209 +H 2.60497 -0.35532 -0.51763 +H 2.96002 -0.69879 1.17178 +H 3.19708 1.76907 1.61723 +H 2.84600 2.10059 -0.07904 +H 4.85916 0.75034 -0.77802 +H 5.37098 3.04587 1.27477 +H 5.90298 2.97539 -0.42430 +H 7.39600 1.02357 0.04578 +H 7.43016 1.69405 1.69757 +H 5.83143 -0.65060 1.04845 +H 5.31916 0.50161 2.30791 + +13 +-1338.49 +C 1.29063 0.21199 -0.88478 +C 2.32855 -0.17419 -0.13771 +N 3.58920 0.35466 -0.17236 +C 4.72257 0.04489 0.54173 +N 4.85780 -0.86204 1.45433 +C 5.96761 0.86357 0.22472 +O 5.91374 1.73680 -0.62985 +H 0.32508 -0.27367 -0.78218 +H 1.37179 1.01380 -1.61124 +H 2.19127 -0.98306 0.57510 +H 3.72160 1.11375 -0.84349 +H 3.96581 -1.34358 1.58216 +H 6.86335 0.60213 0.80991 + +19 +-1735.5 +C 0.90671 -0.06662 0.16696 +C 2.42161 0.04562 -0.07481 +N 3.07941 -0.73967 1.00061 +C 2.81173 -0.55329 -1.45733 +N 2.20445 0.12326 -2.60665 +C 2.88457 1.52387 0.02569 +O 2.69709 2.03367 1.35149 +H 0.34445 0.57373 -0.52087 +H 0.63139 0.23400 1.18460 +H 0.55808 -1.09649 0.02581 +H 2.94516 -0.21610 1.87287 +H 4.09042 -0.70434 0.85828 +H 2.53634 -1.61476 -1.49631 +H 3.90139 -0.50748 -1.57845 +H 1.20050 -0.06069 -2.61143 +H 2.55930 -0.30462 -3.46200 +H 2.34004 2.17143 -0.66953 +H 3.95286 1.60931 -0.20148 +H 1.74344 2.18893 1.46261 + +19 +-1738.8 +C 3.06617 -1.00057 -1.17499 +C 2.64963 -0.09358 -0.01998 +N 3.04191 -0.68650 1.27204 +C 3.17561 1.36387 -0.16497 +N 2.83547 2.15677 1.04981 +C 4.69797 1.47203 -0.37868 +O 5.07601 2.84980 -0.37029 +H 2.78294 -0.55640 -2.13520 +H 2.56935 -1.97450 -1.10112 +H 4.14601 -1.18152 -1.18769 +H 1.55298 -0.04220 -0.01678 +H 4.04793 -0.85895 1.28237 +H 2.61076 -1.60782 1.36142 +H 2.67525 1.84944 -1.01190 +H 3.08120 1.55167 1.84523 +H 1.81681 2.20562 1.11377 +H 4.99922 1.04996 -1.34134 +H 5.25902 0.96865 0.41548 +H 4.48605 3.24664 0.30980 + +17 +-1625.46 +C 0.91871 -0.04073 -0.04795 +C 2.44007 0.01092 0.04635 +N 3.05341 -0.74124 -1.06686 +C 2.94407 1.46800 0.06270 +N 4.39283 1.51180 0.06272 +C 5.09055 2.62017 0.45052 +O 4.60388 3.64792 0.89898 +H 0.46384 0.49327 0.79243 +H 0.55912 -1.07459 -0.01857 +H 0.55750 0.41803 -0.97450 +H 2.75516 -0.47584 0.97758 +H 2.73330 -0.34752 -1.95305 +H 2.70166 -1.69987 -1.05147 +H 2.56650 1.99974 0.94261 +H 2.60581 2.01009 -0.82811 +H 4.86654 0.75273 -0.41582 +H 6.17702 2.48918 0.31784 + +15 +-1480.88 +C 2.61969 -1.10328 -0.23745 +C 3.81515 -0.29350 0.23437 +N 3.65297 1.07926 -0.23321 +C 4.54334 1.94014 0.11357 +N 5.68145 1.73180 0.85625 +C 4.29921 3.36236 -0.38812 +O 5.19998 4.18752 -0.32912 +H 2.70443 -2.14226 0.09624 +H 2.55090 -1.09788 -1.33092 +H 1.68527 -0.68974 0.15748 +H 4.72807 -0.73773 -0.17645 +H 3.86233 -0.33056 1.32841 +H 6.08978 0.80928 0.79480 +H 6.36643 2.48209 0.76262 +H 3.29205 3.54987 -0.79110 + +17 +-1569.14 +C 1.79806 -0.19040 0.44002 +C 3.24973 0.02792 0.05127 +N 3.57173 1.44378 0.24176 +C 4.79255 1.72262 -0.06739 +N 5.34414 2.97993 0.02963 +C 6.51206 3.37767 -0.72829 +O 4.37057 3.99112 0.08913 +H 1.52148 -1.24205 0.31432 +H 1.13140 0.41746 -0.18094 +H 1.62684 0.08812 1.48525 +H 3.39059 -0.26284 -0.99641 +H 3.89034 -0.60157 0.68008 +H 5.51061 0.96689 -0.43362 +H 7.31961 2.64996 -0.60193 +H 6.87889 4.34904 -0.38180 +H 6.27315 3.45441 -1.79360 +H 3.58310 3.50864 0.42795 + +15 +-1487.75 +C 1.96435 -0.82454 0.46953 +C 3.20088 -0.25028 -0.19894 +N 3.32405 1.15820 0.18537 +C 4.35807 1.72367 -0.31011 +N 4.57872 3.03461 -0.02527 +C 5.63191 3.77689 -0.48318 +O 5.79596 4.95949 -0.21635 +H 1.83819 -1.87786 0.20137 +H 1.06529 -0.28057 0.16171 +H 2.04090 -0.75333 1.55950 +H 3.10080 -0.34413 -1.28685 +H 4.08246 -0.81776 0.12245 +H 5.10499 1.23959 -0.96161 +H 3.90487 3.49837 0.56675 +H 6.32908 3.21149 -1.12304 + +15 +-1487.8 +C 2.23844 -0.08419 1.39661 +C 2.09585 0.61699 0.05377 +N 3.03871 1.72497 -0.08167 +C 2.79343 2.98387 0.40634 +N 1.73850 3.35801 1.03784 +C 4.26508 1.45337 -0.66651 +O 4.64714 0.36119 -1.07096 +H 1.52914 -0.91425 1.46855 +H 2.04519 0.60320 2.22622 +H 3.24914 -0.48531 1.52499 +H 1.07417 0.99179 -0.06533 +H 2.26317 -0.10777 -0.75120 +H 3.59555 3.71817 0.22549 +H 1.06798 2.60025 1.16113 +H 4.91949 2.33850 -0.73493 + +17 +-1597.39 +C 0.22156 0.14008 1.79625 +C 0.81228 1.15467 0.82306 +N 2.02656 1.79011 1.36374 +C 2.70006 2.57325 0.32191 +N 1.72834 2.61216 2.46357 +C 2.30039 2.37640 3.68720 +O 2.08093 3.06316 4.67760 +H -0.63150 -0.36840 1.33462 +H -0.13470 0.61808 2.71481 +H 0.95990 -0.62246 2.06796 +H 0.05495 1.90510 0.56469 +H 1.06330 0.61492 -0.09820 +H 2.99848 1.92947 -0.51286 +H 3.61740 3.02531 0.71650 +H 2.06171 3.37557 -0.06653 +H 1.09251 3.39997 2.38502 +H 2.97790 1.50663 3.69742 + +17 +-1610.32 +C 1.36897 -0.04851 -0.51152 +C 2.82031 -0.19656 -0.08872 +N 3.50611 1.06734 -0.19809 +C 4.82367 1.31636 0.07387 +N 5.66709 0.44444 0.51456 +C 5.32219 2.74663 -0.17723 +O 4.26167 3.67632 0.02022 +H 0.84409 -1.00346 -0.41457 +H 1.29616 0.27842 -1.55387 +H 0.85275 0.69147 0.10858 +H 3.30914 -0.94430 -0.72367 +H 2.86124 -0.55214 0.94709 +H 2.98158 1.85943 -0.56861 +H 5.19926 -0.45560 0.62746 +H 5.66410 2.82108 -1.21377 +H 6.14994 2.99000 0.49475 +H 4.05354 3.63174 0.97069 + +16 +-1639.14 +C 0.75735 -1.30018 0.82155 +C 1.64851 -0.18607 0.26468 +N 0.53414 0.31481 -0.56089 +C -0.23087 1.38999 0.10900 +C -1.57233 0.80293 0.39224 +C -1.57520 -0.50784 0.14774 +C -0.23681 -0.93490 -0.29782 +H 1.17975 -2.30757 0.76563 +H 0.41132 -1.11906 1.84615 +H 2.48114 -0.56522 -0.34086 +H 2.06817 0.50406 1.00395 +H 0.23071 1.75369 1.03424 +H -0.32958 2.23617 -0.57872 +H -2.41766 1.37581 0.74290 +H -2.42017 -1.17163 0.26191 +H -0.24743 -1.62952 -1.14467 + +17 +-1561.11 +C 2.55224 -1.08492 0.79160 +C 2.76443 -0.01457 -0.26508 +N 3.65619 1.00777 0.28494 +C 3.92418 1.94289 -0.55771 +N 4.72955 3.00683 -0.26861 +O 5.46691 3.43292 -1.37769 +C 5.64166 4.84013 -1.23306 +H 1.88001 -1.86445 0.41915 +H 2.11351 -0.65678 1.69909 +H 3.50209 -1.55364 1.06925 +H 1.79629 0.42341 -0.53520 +H 3.20400 -0.47257 -1.15916 +H 3.51621 1.97072 -1.58458 +H 5.28942 2.83693 0.56483 +H 6.20737 5.20436 -2.09468 +H 6.20919 5.06492 -0.32380 +H 4.67222 5.34865 -1.21223 + +17 +-1613.15 +C 1.71523 -0.53850 -0.95963 +C 2.74525 -0.36524 0.14334 +N 3.78021 0.55140 -0.28411 +C 4.78131 0.97308 0.52478 +N 5.31184 0.34678 1.50913 +O 5.18263 2.21187 0.16443 +C 6.22968 2.79188 0.95002 +H 0.93010 -1.23165 -0.64266 +H 2.17674 -0.93425 -1.87031 +H 1.24464 0.41797 -1.21122 +H 3.18121 -1.34071 0.38450 +H 2.25375 0.02034 1.04345 +H 3.45821 1.30822 -0.87892 +H 4.87876 -0.57390 1.57852 +H 6.44646 3.78221 0.53993 +H 7.13933 2.18664 0.88826 +H 5.90693 2.91326 1.98876 + +12 +-1309.2 +C 0.64814 0.33146 -0.02484 +C 1.97114 0.18339 -0.16737 +N 2.49635 -1.06101 -0.39612 +C 3.81052 -1.39505 -0.56463 +O 4.17684 -2.54727 -0.76544 +C 2.81794 1.32526 -0.07899 +C 3.52760 2.29136 -0.00366 +H 0.20720 1.30755 0.15730 +H -0.03653 -0.50771 -0.08406 +H 1.86691 -1.85197 -0.45357 +H 4.52033 -0.55613 -0.50738 +H 4.15526 3.14920 0.06345 + +14 +-1471.33 +C 0.89379 0.77518 -0.03375 +C 2.19505 0.48126 -0.08426 +N 3.16441 1.44104 0.04867 +C 4.51548 1.16033 -0.00033 +O 5.00108 0.04582 -0.16459 +C 5.35764 2.37561 0.17023 +C 6.69368 2.28610 0.14904 +H 0.15415 -0.01218 -0.14309 +H 0.52797 1.78477 0.11451 +H 2.53782 -0.54183 -0.23439 +H 2.86549 2.39704 0.18890 +H 4.87246 3.33234 0.31153 +H 7.19604 1.33218 0.00801 +H 7.31476 3.16643 0.27247 + +12 +-1309.58 +C 0.99729 -0.01765 0.00765 +C 2.33122 -0.06977 0.00771 +N 3.10244 1.06129 0.00579 +C 4.48121 1.04659 0.00580 +O 5.19016 0.04954 0.00751 +C 5.09888 2.35596 0.00352 +C 5.61185 3.44213 0.00160 +H 0.41640 -0.93513 0.00921 +H 0.44918 0.91793 0.00607 +H 2.85920 -1.02270 0.00932 +H 2.64552 1.96450 0.00426 +H 6.08090 4.39897 -0.00012 + +18 +-1722.86 +C 0.95092 0.10126 -0.04663 +C 2.47307 -0.11498 -0.02901 +N 2.76289 -1.07271 1.05692 +C 2.93345 -0.76795 -1.36307 +O 2.42388 -2.10049 -1.47333 +C 3.16678 1.21933 0.15989 +C 3.96683 1.60970 1.16366 +H 0.65386 0.75427 -0.87617 +H 0.59980 0.56935 0.88138 +H 0.40704 -0.84343 -0.16505 +H 2.44162 -0.67281 1.93833 +H 3.77402 -1.17919 1.13879 +H 4.02682 -0.83236 -1.41355 +H 2.58733 -0.19827 -2.23224 +H 2.39399 -2.42255 -0.54777 +H 2.97689 1.94643 -0.63108 +H 4.21889 0.97086 2.00266 +H 4.39486 2.60861 1.16563 + +16 +-1565.57 +C 0.98746 -0.01579 0.00502 +C 2.52000 0.00000 0.00000 +N 2.99292 -0.67463 1.21523 +C 3.04878 -0.75969 -1.25045 +O 4.47845 -0.89368 -1.23528 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +H 0.58390 0.47626 -0.88804 +H 0.57987 0.51136 0.87662 +H 0.59757 -1.04014 0.02293 +H 2.89268 -0.05187 2.01398 +H 3.99140 -0.86013 1.10379 +H 2.77133 -0.24546 -2.17821 +H 2.63323 -1.77290 -1.29292 +H 4.84537 0.00769 -1.22565 +H 3.75019 3.48978 0.00552 + +18 +-1723.01 +C 0.92293 -0.08121 -0.03544 +C 2.44786 -0.02751 -0.05381 +N 2.98770 -0.80766 -1.18963 +C 3.02032 1.42324 -0.06177 +O 4.44775 1.32423 -0.05574 +C 2.57639 2.27762 -1.22824 +C 3.36607 2.83779 -2.15554 +H 0.52752 0.50019 0.80373 +H 0.57375 -1.11354 0.08402 +H 0.48397 0.30941 -0.95910 +H 2.81987 -0.51987 0.85329 +H 2.68644 -0.36976 -2.06320 +H 2.56805 -1.73781 -1.18763 +H 2.72847 1.93092 0.86492 +H 4.63144 0.53934 -0.61149 +H 1.50680 2.46970 -1.29254 +H 4.44497 2.71196 -2.13521 +H 2.95081 3.45222 -2.94785 + +16 +-1560.92 +C 0.98255 -0.06055 -0.00804 +C 2.51453 -0.04384 -0.05644 +N 2.95870 -0.81101 -1.23463 +C 3.05893 1.41801 -0.02355 +O 2.54709 2.10734 1.11900 +C 4.53156 1.46597 0.02564 +C 5.73151 1.51232 0.07033 +H 0.61105 0.41235 0.90698 +H 0.59966 -1.08738 -0.01863 +H 0.55074 0.47048 -0.86373 +H 2.87582 -0.56880 0.83736 +H 2.61656 -0.36477 -2.08535 +H 2.54198 -1.74113 -1.21464 +H 2.70413 1.95947 -0.90824 +H 3.05344 1.78613 1.88481 +H 6.79564 1.54978 0.10232 + +18 +-1717.74 +C 0.15397 -1.02918 0.62898 +C 1.60534 -1.12298 0.15688 +N 1.72717 -2.18088 -0.85877 +C 2.11578 0.22693 -0.39196 +O 1.26415 0.67169 -1.45552 +C 1.58712 1.84910 -2.06596 +C 2.61779 2.66879 -1.82928 +H 0.04397 -0.24041 1.38053 +H -0.16837 -1.97058 1.08757 +H -0.53195 -0.80805 -0.19596 +H 2.23370 -1.40619 1.00911 +H 1.27096 -1.85400 -1.71381 +H 1.21127 -3.00758 -0.56159 +H 3.14315 0.10628 -0.75833 +H 2.10720 0.96779 0.41722 +H 0.85248 2.06499 -2.83499 +H 3.36781 2.47476 -1.07292 +H 2.73264 3.57561 -2.41493 + +13 +-1389.73 +C 2.26381 0.61489 -0.77606 +C 2.44586 0.02309 0.63228 +C 3.24487 1.24235 0.87345 +N 3.20916 2.26520 1.67899 +C 3.30326 3.34273 0.81675 +C 3.24342 2.93527 -0.50708 +N 3.27112 1.57657 -0.43704 +H 1.29278 1.06269 -1.01802 +H 2.56365 -0.03869 -1.60198 +H 3.03589 -0.89987 0.63698 +H 1.56892 -0.09927 1.27050 +H 3.32715 4.35684 1.19524 +H 3.19394 3.47596 -1.44035 + +16 +-1606.2 +C 0.96741 -0.06706 0.17192 +C 2.42440 0.15923 -0.23472 +N 2.65700 -0.33588 -1.57732 +C 2.89955 -1.65951 -1.82761 +O 3.01027 -2.54032 -0.98689 +C 2.89150 1.59335 -0.23201 +C 2.16806 2.69499 0.01328 +H 0.77647 0.30618 1.18372 +H 0.72197 -1.13475 0.16004 +H 0.27461 0.42962 -0.51731 +H 3.06100 -0.40523 0.45794 +H 2.47249 0.28042 -2.35755 +H 2.99050 -1.86032 -2.90836 +H 3.95381 1.72486 -0.43781 +H 1.10884 2.66058 0.24419 +H 2.63617 3.67518 -0.00353 + +14 +-1449.08 +C 1.10705 -0.08154 0.57218 +C 2.52000 0.00000 0.00000 +N 2.55534 -0.50457 -1.35790 +C 2.63173 -1.84200 -1.63306 +O 2.70434 -2.73773 -0.80560 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +H 1.07576 0.29830 1.59967 +H 0.74570 -1.11569 0.58432 +H 0.39862 0.50678 -0.02335 +H 3.17760 -0.62767 0.61329 +H 2.43595 0.14854 -2.12027 +H 2.62151 -2.03895 -2.71805 +H 3.75857 3.48657 0.00465 + +18 +-1756.52 +C 1.90316 -0.07517 -1.26162 +C 2.42871 0.24662 0.12498 +N 3.12167 1.51835 0.14981 +C 4.46591 1.62335 -0.14086 +O 5.17830 0.66173 -0.40817 +C 4.96313 3.05529 -0.09941 +C 6.46225 3.15458 -0.31886 +H 1.37548 -1.03377 -1.25556 +H 2.71790 -0.13582 -1.99032 +H 1.20678 0.69770 -1.60366 +H 3.10767 -0.54344 0.46246 +H 1.60098 0.31540 0.83653 +H 2.57756 2.36210 0.27332 +H 4.70783 3.48668 0.87476 +H 4.44065 3.62398 -0.87677 +H 7.00866 2.59870 0.45040 +H 6.78450 4.19947 -0.27961 +H 6.74619 2.74518 -1.29368 + +16 +-1612.17 +C 1.68718 -0.57496 -1.07574 +C 2.92442 -0.51682 -0.19792 +N 3.31081 0.84850 0.09162 +C 4.09947 1.57041 -0.77048 +O 4.56988 1.13135 -1.81222 +C 4.32705 2.96406 -0.31039 +C 5.06160 3.81005 -1.04412 +H 1.40240 -1.61410 -1.26423 +H 1.86284 -0.08698 -2.03964 +H 0.84402 -0.06886 -0.59481 +H 3.75730 -1.03330 -0.68732 +H 2.73119 -1.00932 0.76056 +H 2.91055 1.29400 0.90444 +H 3.89109 3.28209 0.62702 +H 5.50695 3.50236 -1.98689 +H 5.23436 4.82893 -0.71587 + +14 +-1451.06 +C 0.93449 -0.27102 0.08472 +C 2.42692 0.00303 0.12959 +N 2.72318 1.39345 -0.12965 +C 2.84433 1.88641 -1.40395 +O 2.75808 1.22429 -2.42805 +C 3.08835 3.30897 -1.48788 +C 3.29240 4.49128 -1.55919 +H 0.73419 -1.32653 0.29261 +H 0.51667 -0.02997 -0.89823 +H 0.40434 0.33244 0.82902 +H 2.94413 -0.61959 -0.60813 +H 2.82515 -0.23583 1.12068 +H 2.75383 2.04602 0.64228 +H 3.47475 5.53798 -1.63761 + +11 +-1214. +C 0.69433 0.39258 -0.21165 +C 1.96962 0.13285 0.11450 +N 2.38576 -1.17605 0.20615 +C 3.63647 -1.63223 0.52357 +O 3.89984 -2.82728 0.57715 +C 2.87592 1.21585 0.36157 +N 3.62229 2.08143 0.56472 +H 0.32855 1.41308 -0.29378 +H -0.02570 -0.39590 -0.40707 +H 1.72001 -1.91836 0.02529 +H 4.38749 -0.85333 0.72690 + +11 +-1212.86 +C 1.11931 -0.24179 0.03252 +C 2.45317 -0.19093 0.03998 +N 3.13381 0.99660 -0.00985 +C 4.51897 1.08938 -0.00391 +O 5.28448 0.13169 0.04592 +C 5.05270 2.44577 -0.06254 +N 5.41716 3.54981 -0.11077 +H 0.61026 -1.20059 0.07306 +H 0.49827 0.64623 -0.01305 +H 3.05036 -1.10136 0.08642 +H 2.60010 1.85859 -0.05357 + +19 +-1739.36 +C 4.10305 -1.31891 0.92477 +C 3.29832 -0.62507 -0.17687 +N 1.86877 -0.93189 0.01369 +C 3.48676 0.91304 -0.19760 +O 3.10371 1.47451 1.07160 +C 4.93036 1.35290 -0.51017 +N 5.02502 2.82119 -0.47000 +H 5.17857 -1.18248 0.77514 +H 3.91762 -2.39947 0.92160 +H 3.84655 -0.93956 1.92009 +H 3.60294 -1.03582 -1.14575 +H 1.53926 -0.34733 0.78932 +H 1.75465 -1.89501 0.32339 +H 2.81430 1.34509 -0.95110 +H 3.52017 2.36167 1.07376 +H 5.24467 0.98289 -1.49087 +H 5.62106 0.96891 0.24621 +H 4.46184 3.21470 -1.22572 +H 5.98729 3.09492 -0.67215 + +13 +-1356.95 +C 1.03820 -0.04700 0.36961 +C 2.52000 0.00000 0.00000 +N 2.73798 -0.62204 -1.30385 +C 2.84533 -1.97831 -1.44271 +O 2.79508 -2.78422 -0.52638 +C 3.00202 1.36117 0.00000 +N 3.38623 2.44616 0.00000 +H 0.86226 0.40483 1.35236 +H 0.67199 -1.07888 0.40334 +H 0.42669 0.49473 -0.36190 +H 3.07587 -0.58254 0.74461 +H 2.74235 -0.04155 -2.13446 +H 2.98703 -2.27819 -2.49457 + +17 +-1628.37 +C 2.63804 -0.66687 -1.44458 +C 2.56841 -0.12003 -0.03035 +N 3.18906 1.17890 0.06768 +C 4.54099 1.35636 0.26053 +O 5.33367 0.44030 0.45650 +C 4.96653 2.82895 0.25948 +N 4.03080 3.65230 -0.53930 +H 2.14895 -1.64405 -1.50053 +H 3.67598 -0.78323 -1.77320 +H 2.13970 0.00779 -2.14869 +H 3.06384 -0.80910 0.66170 +H 1.52545 -0.00754 0.28131 +H 2.67179 2.02322 -0.16851 +H 5.97202 2.90700 -0.16476 +H 4.97793 3.18307 1.29447 +H 4.13678 3.38130 -1.51905 +H 4.34644 4.62178 -0.49189 + +13 +-1386.81 +C 2.65046 0.41770 0.85682 +C 2.31123 0.10067 -0.62407 +C 2.88513 1.42648 -0.84617 +C 2.63659 2.66794 -1.31444 +N 3.09488 3.55853 -0.35138 +C 3.48945 2.82160 0.68086 +N 3.46135 1.49714 0.36629 +H 3.23037 -0.34704 1.38258 +H 1.82938 0.74726 1.50473 +H 1.26633 -0.02832 -0.91100 +H 2.90914 -0.72746 -1.02223 +H 2.06225 3.00603 -2.16573 +H 3.80120 3.19206 1.64730 + +13 +-1355.27 +C 0.88743 -0.54149 -0.25657 +C 2.28315 -0.05755 0.09291 +N 2.33485 1.38354 0.21490 +C 1.99494 2.03304 1.38651 +O 1.66510 1.45513 2.41636 +C 2.04126 3.49169 1.34616 +N 2.09440 4.65015 1.25467 +H 0.87726 -1.63034 -0.36507 +H 0.54494 -0.09894 -1.19793 +H 0.16708 -0.26795 0.52134 +H 2.98965 -0.34311 -0.69269 +H 2.61292 -0.51104 1.03363 +H 2.54280 1.93762 -0.60890 + +12 +-1282.94 +C 0.78467 0.19549 -0.04395 +C 2.10251 -0.03752 -0.06125 +N 2.70681 -1.26928 -0.11863 +C 2.14356 -2.50979 -0.17012 +O 2.80103 -3.54108 -0.21904 +C 3.02590 1.13885 -0.01458 +O 4.24485 1.00094 -0.02723 +H 0.38336 1.20409 0.00253 +H 0.04597 -0.59687 -0.07480 +H 3.72651 -1.26482 -0.12392 +H 1.04413 -2.52330 -0.16483 +H 2.54831 2.13173 0.03161 + +12 +-1280.55 +C 2.97895 -1.12591 0.13269 +C 2.48203 0.11392 0.04573 +N 3.18177 1.31408 -0.01692 +C 2.46336 2.50091 -0.10318 +O 1.24008 2.61361 -0.13134 +C 4.56057 1.40768 0.00042 +O 5.22554 2.43827 -0.05134 +H 2.29511 -1.97109 0.17346 +H 4.03239 -1.37145 0.16743 +H 1.39574 0.22167 0.01949 +H 3.10269 3.39884 -0.14800 +H 5.07296 0.43791 0.06815 + +12 +-1281.55 +C 1.29013 -0.36743 0.49476 +C 2.50565 -0.21358 -0.03404 +N 3.22914 0.93336 0.13779 +C 4.48157 1.14422 -0.40078 +O 5.13588 0.37933 -1.09204 +C 5.05546 2.50700 -0.06495 +O 4.44286 3.28310 0.65382 +H 0.73918 -1.29005 0.33918 +H 0.81031 0.40472 1.08632 +H 2.96769 -1.00165 -0.62784 +H 2.84314 1.69727 0.68962 +H 6.03535 2.71470 -0.52170 + +18 +-1668.51 +C 0.97535 -0.11571 -0.02762 +C 2.50923 -0.01783 -0.06872 +N 3.01890 -0.77629 1.10506 +C 3.05548 -0.67578 -1.35674 +O 2.78910 -2.07858 -1.34696 +C 2.97023 1.45724 -0.00209 +O 2.61456 2.05755 1.24450 +H 0.52903 0.43327 -0.86468 +H 0.56296 0.30060 0.89837 +H 0.63230 -1.15470 -0.09523 +H 2.73356 -0.25726 1.94312 +H 4.03912 -0.70517 1.12222 +H 4.14095 -0.54883 -1.43598 +H 2.59586 -0.24543 -2.25281 +H 2.84070 -2.33195 -0.40057 +H 2.53279 2.05191 -0.81278 +H 4.05984 1.52504 -0.09026 +H 1.65553 2.21917 1.23025 + +18 +-1667.77 +C 1.12097 -0.88672 0.23437 +C 2.48186 -0.22904 -0.00737 +N 3.18202 -0.95856 -1.07977 +C 2.37672 1.26497 -0.39794 +O 1.59257 1.40710 -1.59580 +C 1.75821 2.13719 0.70003 +O 1.78410 3.50546 0.27837 +H 0.59984 -0.41666 1.07404 +H 1.23930 -1.94696 0.48615 +H 0.47382 -0.82305 -0.64700 +H 3.08192 -0.31942 0.90542 +H 2.73997 -0.68922 -1.96486 +H 3.02412 -1.96016 -0.98390 +H 3.37407 1.65463 -0.63774 +H 1.36549 2.35644 -1.64777 +H 2.29949 2.05008 1.64701 +H 0.70619 1.88606 0.86271 +H 2.71427 3.79424 0.28828 + +16 +-1547.29 +C 1.62156 -1.78241 1.22033 +C 2.68115 -0.99439 0.45232 +N 3.64430 -1.92637 -0.15190 +C 2.06617 -0.07400 -0.62129 +O 1.33655 -0.83134 -1.60746 +C -0.01421 -0.77322 -1.53267 +O -0.67858 -0.18004 -0.69902 +H 0.89120 -1.10463 1.67544 +H 2.07874 -2.36464 2.02861 +H 1.08033 -2.48199 0.57403 +H 3.22866 -0.36549 1.16374 +H 3.17453 -2.45659 -0.88727 +H 3.94908 -2.60766 0.54205 +H 2.86287 0.45589 -1.15661 +H 1.44230 0.69642 -0.15229 +H -0.44236 -1.36851 -2.35435 + +14 +-1422.4 +C 0.82961 0.28394 0.05140 +C 2.31561 0.02275 -0.14707 +N 2.63110 -0.33503 -1.52051 +C 2.34408 -1.56426 -2.04326 +O 1.77202 -2.46719 -1.45084 +C 3.10230 1.27453 0.21676 +O 3.82758 1.87985 -0.57129 +H 0.62237 0.61168 1.07561 +H 0.23880 -0.61717 -0.14109 +H 0.47200 1.06682 -0.62682 +H 2.64931 -0.78855 0.50930 +H 3.17760 0.32873 -2.06361 +H 2.69148 -1.66244 -3.08528 +H 2.99847 1.61298 1.26202 + +14 +-1430.49 +C 0.95549 -0.39215 0.01855 +C 2.34768 0.21875 0.09058 +N 2.30221 1.67427 0.07587 +C 2.27972 2.33605 -1.13462 +O 2.29241 1.81451 -2.24237 +C 2.15486 2.35627 1.26666 +O 2.05212 1.85362 2.37773 +H 1.01907 -1.48444 0.03096 +H 0.43906 -0.08967 -0.89810 +H 0.34136 -0.07516 0.86758 +H 2.94426 -0.13171 -0.75933 +H 2.84660 -0.11756 1.00670 +H 2.23389 3.43284 -1.02773 +H 2.12169 3.45132 1.13721 + +16 +-1556.59 +C 3.19376 -1.38339 -0.61755 +C 2.56582 -0.19215 0.08314 +N 3.16439 1.05022 -0.34454 +C 4.32162 1.55255 0.21147 +O 4.92107 1.03037 1.14498 +C 4.77991 2.85818 -0.44169 +O 4.34875 2.97005 -1.79469 +H 2.71392 -2.31298 -0.29558 +H 4.26391 -1.45520 -0.39474 +H 3.08564 -1.29928 -1.70451 +H 2.67983 -0.29290 1.16714 +H 1.49822 -0.13698 -0.14861 +H 2.77852 1.55549 -1.13754 +H 5.87232 2.91067 -0.41861 +H 4.36471 3.69526 0.12667 +H 4.86291 2.31314 -2.29807 + +15 +-1520.53 +C 1.94677 -0.12988 0.03032 +C 1.00766 -1.27203 0.39123 +N -0.05085 -0.61402 -0.33770 +C -1.09622 -0.21882 0.45641 +N -1.18916 0.99657 0.89206 +C 0.00767 1.65390 0.31513 +C 0.72446 0.59801 -0.52903 +H 2.69230 -0.39166 -0.72675 +H 2.44763 0.35143 0.87363 +H 1.26303 -2.24264 -0.04543 +H 0.81624 -1.38843 1.46489 +H -1.82584 -1.01054 0.69417 +H 0.64469 2.03216 1.12087 +H -0.31000 2.49956 -0.30434 +H 0.79742 0.85683 -1.59168 + +14 +-1422.61 +C 1.13389 -0.91887 -0.17977 +C 2.26864 0.05340 0.07708 +N 1.77468 1.40438 0.21284 +C 1.86992 2.34479 -0.78550 +O 2.41661 2.20947 -1.86836 +C 1.21923 3.67196 -0.44345 +O 0.53343 3.79390 0.56283 +H 1.51764 -1.93874 -0.27781 +H 0.59421 -0.66300 -1.09871 +H 0.41180 -0.90272 0.64470 +H 2.99628 0.00454 -0.73825 +H 2.77883 -0.20057 1.01020 +H 1.24725 1.67235 1.04165 +H 1.42868 4.48143 -1.15996 + +13 +-1315.2 +C 1.94270 -1.10278 0.36032 +C 1.56102 0.17836 0.27090 +N 2.36883 1.23418 -0.12339 +C 1.87631 2.54798 -0.12373 +O 2.47804 3.59603 -0.33550 +N 3.69406 0.92282 -0.35970 +C 4.40532 1.70714 -1.09599 +H 1.24380 -1.86848 0.67770 +H 2.95417 -1.41799 0.12524 +H 0.53420 0.43290 0.51996 +H 0.79981 2.57643 0.11723 +H 5.46910 1.46497 -1.24867 +H 4.03849 2.59261 -1.63671 + +17 +-1565.05 +C 0.80230 -0.65125 0.03437 +C 2.31564 -0.43282 0.04927 +N 2.94452 -1.27170 -0.98312 +C 2.67499 1.05367 -0.13890 +O 2.12458 1.54477 -1.36658 +N 2.41536 2.91447 -1.46836 +C 1.97712 3.34507 -2.60192 +H 0.31743 -0.03913 0.80252 +H 0.55698 -1.69855 0.24375 +H 0.35992 -0.39154 -0.93364 +H 2.70497 -0.75698 1.02090 +H 2.70117 -0.89483 -1.90087 +H 2.55696 -2.21313 -0.94854 +H 3.76394 1.18376 -0.15473 +H 2.26717 1.63896 0.69478 +H 2.10970 4.40234 -2.87753 +H 1.46367 2.69747 -3.33195 + +15 +-1463.15 +C 1.35907 0.25421 2.02298 +C 1.41976 0.45266 0.51687 +N 2.09745 1.69148 0.15441 +C 1.34917 2.85792 0.03067 +O 0.13893 2.96663 0.20071 +N 3.45504 1.82292 -0.04603 +C 4.24389 0.83196 0.19048 +H 0.84459 -0.68159 2.26201 +H 0.81625 1.07427 2.50466 +H 2.36070 0.21640 2.46211 +H 0.39512 0.48658 0.12749 +H 1.90254 -0.39485 0.02081 +H 1.97538 3.72418 -0.24281 +H 5.32301 0.96148 0.00953 +H 3.94056 -0.15243 0.57693 + +17 +-1633.9 +C 1.61135 -0.43443 -1.06178 +C 2.57835 -0.10377 0.05834 +N 3.59190 0.83138 -0.38412 +C 4.74001 0.99219 0.35185 +O 5.02672 0.34015 1.34531 +N 5.52934 1.97779 -0.18707 +C 6.83991 2.21833 0.36177 +H 0.84593 -1.13374 -0.71271 +H 2.13629 -0.89207 -1.90648 +H 1.11194 0.46789 -1.42888 +H 3.06226 -1.01738 0.42164 +H 2.04790 0.35394 0.90082 +H 3.26308 1.68389 -0.81305 +H 5.42255 2.09771 -1.18315 +H 6.78188 2.30550 1.45040 +H 7.23176 3.14371 -0.06695 +H 7.49322 1.38156 0.09849 + +16 +-1563.94 +C 2.02423 -0.52560 -1.31553 +C 2.47762 -0.05925 0.05660 +N 3.18640 1.19519 -0.01930 +C 4.50571 1.27618 -0.34373 +O 5.25798 0.32690 -0.50255 +O 4.84551 2.58049 -0.48414 +C 6.20458 2.78341 -0.87124 +H 1.47693 -1.46969 -1.23760 +H 2.87838 -0.67865 -1.98352 +H 1.36713 0.21615 -1.78184 +H 3.12849 -0.81339 0.51168 +H 1.61305 0.09169 0.71032 +H 2.68248 2.07046 -0.00492 +H 6.35125 3.85321 -1.04340 +H 6.42716 2.25256 -1.80259 +H 6.87927 2.46378 -0.07119 + +15 +-1428.62 +C 0.89711 0.09861 -0.26471 +C 2.38766 -0.05266 -0.11282 +N 3.04069 -1.17586 -0.05343 +N 2.28967 -2.30019 -0.09647 +C 3.19563 1.18699 -0.05378 +C 2.81846 2.34773 0.83430 +O 3.83361 1.41895 1.21805 +H 0.62878 1.13476 -0.48667 +H 0.40630 -0.20332 0.66480 +H 0.53586 -0.52859 -1.08458 +H 2.90741 -3.10346 -0.24288 +H 1.86523 -2.47504 0.81848 +H 3.78438 1.39398 -0.93917 +H 1.88879 2.31998 1.38761 +H 3.13589 3.34008 0.53964 + +17 +-1581.78 +C 3.42378 1.60875 3.30759 +C 3.81836 1.40982 1.87727 +N 4.71189 2.17020 1.32916 +N 4.97120 1.86325 0.03277 +C 6.05229 2.62111 -0.62267 +C 5.73914 4.11993 -0.69665 +O 5.65103 4.67914 0.61193 +H 2.34246 1.75782 3.35880 +H 3.93560 2.47224 3.73873 +H 3.68050 0.70908 3.87244 +H 3.31606 0.58858 1.33328 +H 5.16198 0.86507 -0.09093 +H 6.18422 2.23382 -1.63824 +H 6.98529 2.45733 -0.07154 +H 4.79201 4.30153 -1.21547 +H 6.53203 4.64720 -1.23582 +H 5.20201 3.97515 1.13400 + +15 +-1450.2 +C 1.56763 2.67440 -1.25030 +C 2.84624 1.96870 -0.92817 +N 3.93018 2.63456 -0.69840 +N 4.99151 1.77637 -0.42984 +C 6.07618 2.45233 -0.21733 +C 7.36755 1.74795 0.12981 +O 7.36702 0.38083 -0.23125 +H 1.21397 2.33549 -2.22732 +H 1.71100 3.75747 -1.26694 +H 0.81967 2.41345 -0.49757 +H 2.81542 0.86485 -0.89598 +H 6.09612 3.55670 -0.22669 +H 7.53308 1.83900 1.20707 +H 8.18883 2.24939 -0.38913 +H 6.43916 0.08440 -0.15239 + +13 +-1317.55 +C 0.72023 0.17301 -0.01277 +C 2.18820 -0.05819 -0.18270 +N 3.05031 0.80909 0.23918 +N 4.34904 0.38531 -0.02280 +C 5.20191 1.25640 0.40333 +C 6.65958 0.99208 0.21908 +O 7.48072 1.80359 0.61453 +H 0.30205 -0.63891 0.58757 +H 0.24426 0.16136 -0.99644 +H 0.52746 1.13021 0.47794 +H 2.49296 -0.99662 -0.67908 +H 4.94599 2.20417 0.90481 +H 6.90563 0.04306 -0.28201 + +13 +-1378.13 +C 2.12384 0.24549 0.86321 +C 2.48894 0.04909 -0.63326 +C 2.69465 1.48893 -0.58103 +C 2.64351 2.72594 -1.10494 +C 2.52045 3.49574 0.09548 +N 2.44854 2.74131 1.21558 +N 2.76139 1.52583 0.75805 +H 2.62337 -0.42151 1.57306 +H 1.06486 0.31535 1.13857 +H 1.74089 -0.30041 -1.34743 +H 3.40757 -0.52955 -0.78665 +H 2.55089 3.05588 -2.12614 +H 2.38386 4.56690 0.18430 + +15 +-1468.85 +C 1.42360 0.81237 0.44803 +C 2.88605 0.54186 0.26256 +N 3.70859 1.52569 0.11139 +N 5.05261 1.27047 -0.05918 +C 5.63124 -0.06011 -0.08300 +C 5.87295 2.38117 -0.21466 +O 7.08839 2.37403 -0.37792 +H 1.10528 0.39038 1.40479 +H 0.86854 0.31885 -0.35403 +H 1.21649 1.88527 0.43224 +H 3.18211 -0.51975 0.26550 +H 5.19068 -0.62804 -0.90756 +H 5.43013 -0.55576 0.87116 +H 6.71415 -0.02249 -0.23030 +H 5.30122 3.32424 -0.17599 + +15 +-1478.34 +C 1.29098 2.87780 1.42422 +C 2.54909 2.16670 1.03382 +N 3.59327 2.83362 0.66438 +N 4.67237 2.07187 0.33723 +C 5.86477 2.61660 -0.07473 +C 5.93345 4.11839 -0.14969 +O 6.81610 1.89575 -0.37314 +H 1.04041 2.61192 2.45417 +H 0.48061 2.54673 0.77012 +H 1.41078 3.96076 1.34263 +H 2.52970 1.06332 1.08124 +H 4.63146 1.05947 0.38219 +H 5.26767 4.48214 -0.93631 +H 6.95771 4.42266 -0.38727 +H 5.65967 4.56102 0.81176 + +15 +-1446.21 +C 3.03088 0.29607 -2.81236 +C 3.66579 0.88521 -1.59214 +N 4.76591 1.56115 -1.68463 +N 5.20866 2.03943 -0.49690 +C 6.47982 2.77151 -0.52503 +C 6.31803 4.03741 -1.32991 +O 6.36494 5.16401 -0.84081 +H 2.01771 0.69468 -2.91045 +H 2.97037 -0.78850 -2.69199 +H 3.60776 0.53525 -3.70927 +H 3.15211 0.70766 -0.62962 +H 4.50679 2.61512 -0.02028 +H 7.27615 2.16593 -0.96858 +H 6.77784 3.03073 0.49585 +H 6.14592 3.89761 -2.41149 + +17 +-1614.65 +C 1.18235 -0.49475 -0.34230 +C 2.63263 -0.45911 0.08009 +N 3.20676 -1.53923 0.50097 +N 3.28592 0.74237 0.03860 +C 4.73789 0.88574 0.09143 +C 5.30403 0.59714 1.48726 +O 5.45537 -0.79964 1.72251 +H 0.96625 0.31366 -1.04623 +H 0.55102 -0.37702 0.54295 +H 0.95123 -1.45003 -0.82231 +H 2.54751 -2.32717 0.47089 +H 2.81262 1.50075 -0.44133 +H 4.97370 1.92344 -0.16880 +H 5.19980 0.23792 -0.66161 +H 4.66874 1.01636 2.27441 +H 6.29988 1.04217 1.57838 +H 4.63325 -1.21614 1.36325 + +15 +-1500. +C 1.06961 -0.22298 -0.27007 +C 2.56047 -0.42377 -0.24501 +N 3.09098 -1.57101 -0.48288 +N 3.30837 0.69159 0.05416 +C 4.67052 0.87563 0.16622 +C 5.59486 -0.28833 -0.05550 +O 5.09632 1.99875 0.44384 +H 0.79667 0.82544 -0.12590 +H 0.61591 -0.82124 0.52536 +H 0.67618 -0.56276 -1.23260 +H 2.36841 -2.27218 -0.68046 +H 2.81502 1.55607 0.22890 +H 5.38271 -1.08560 0.66040 +H 6.62677 0.03935 0.10374 +H 5.50854 -0.64911 -1.08289 + +15 +-1481.2 +C 1.34100 -0.79890 -0.06329 +C 2.83882 -0.68043 0.07671 +N 3.54886 -1.72552 0.35538 +N 3.40629 0.54762 -0.07613 +C 4.84103 0.75093 -0.14449 +C 5.14223 2.14420 -0.65555 +O 4.28093 2.96463 -0.97082 +H 0.93288 0.06184 -0.59952 +H 0.89291 -0.84660 0.93272 +H 1.08950 -1.70984 -0.61329 +H 2.94547 -2.54988 0.44374 +H 2.84673 1.33399 -0.40239 +H 5.30634 0.03984 -0.83506 +H 5.29074 0.64498 0.84749 +H 6.21412 2.38965 -0.74088 + +15 +-1444.96 +C 0.90676 0.09066 0.58909 +C 2.34215 0.17088 0.08531 +N 2.40995 -0.13407 -1.35198 +N 2.24089 -1.43308 -1.69979 +C 2.32881 -1.63610 -2.97244 +C 2.88685 1.57485 0.31056 +O 3.63275 2.16195 -0.47268 +H 0.85305 0.35341 1.65157 +H 0.49996 -0.91989 0.47500 +H 0.25343 0.78612 0.04967 +H 2.98176 -0.51165 0.65709 +H 3.28155 0.26715 -1.72271 +H 2.20699 -2.65646 -3.36863 +H 2.51577 -0.83582 -3.71015 +H 2.65634 2.02057 1.29381 + +17 +-1607.4 +C 3.30633 -0.80478 -1.26738 +C 3.24555 -0.19257 0.12306 +N 3.35662 1.26790 0.08503 +N 2.15138 1.98033 -0.18479 +C 4.53536 2.01146 0.14076 +C 5.81360 1.25074 0.37917 +O 4.54245 3.23817 0.00671 +H 3.22978 -1.89471 -1.20566 +H 4.24507 -0.55472 -1.77127 +H 2.48534 -0.44086 -1.89385 +H 4.04792 -0.60613 0.74029 +H 2.29834 -0.45419 0.60921 +H 2.36855 2.63569 -0.94545 +H 2.00078 2.60596 0.61332 +H 5.76532 0.71611 1.33054 +H 6.64810 1.95688 0.43047 +H 6.00125 0.55734 -0.44328 + +17 +-1597.85 +C 3.70990 -0.56360 1.89022 +C 2.71761 -0.34716 0.75870 +N 2.65275 1.04847 0.33500 +N 2.00489 1.97363 1.19940 +C 0.59859 2.12443 0.83461 +C 3.50823 1.55693 -0.63518 +O 3.65975 2.74662 -0.89247 +H 3.74892 -1.62260 2.16200 +H 3.42288 0.00503 2.78058 +H 4.71593 -0.24480 1.59916 +H 1.71495 -0.66785 1.06213 +H 3.01452 -0.95672 -0.10200 +H 2.46475 2.88249 1.05031 +H 0.05291 1.18576 0.97547 +H 0.48359 2.45055 -0.20466 +H 0.13449 2.87611 1.48041 +H 4.04613 0.76582 -1.18402 + +17 +-1580.8 +C 1.12434 -0.15100 -0.52590 +C 2.55344 -0.13361 -0.00715 +N 3.03330 1.24496 0.10824 +N 4.30899 1.38365 0.53879 +C 4.72125 2.61305 0.54315 +C 6.12204 2.94237 1.01341 +O 6.91023 1.79194 1.24884 +H 0.77009 -1.18228 -0.61831 +H 1.05637 0.31937 -1.51203 +H 0.44891 0.37767 0.15445 +H 3.19604 -0.69459 -0.69530 +H 2.59376 -0.62702 0.97103 +H 2.37524 1.77868 0.68149 +H 4.08759 3.46290 0.23232 +H 6.04832 3.52314 1.93747 +H 6.60829 3.56030 0.25379 +H 6.29658 1.03184 1.17902 + +15 +-1507.4 +C 1.88582 -0.10306 0.17735 +C 0.88359 -1.22374 0.46568 +N -0.07215 -0.59571 -0.47843 +N -1.33985 -0.40700 0.01896 +C -1.41668 0.80958 0.45148 +C -0.15904 1.61081 0.32490 +C 0.72005 0.66790 -0.46729 +H 2.66986 -0.38671 -0.53355 +H 2.34897 0.36317 1.05140 +H 1.21258 -2.22573 0.17450 +H 0.54880 -1.25492 1.50953 +H -2.31836 1.23998 0.90796 +H 0.23126 1.83823 1.32102 +H -0.37118 2.54125 -0.20865 +H 0.94650 1.04687 -1.47101 + +15 +-1451.77 +C 1.17895 -0.15795 -0.62002 +C 2.52500 -0.18353 0.08549 +N 3.04772 1.17696 0.22973 +N 4.25940 1.27660 0.82803 +C 4.70693 2.48742 0.88678 +C 6.03742 2.73484 1.52219 +O 6.43923 3.88025 1.65746 +H 0.79343 -1.17625 -0.73304 +H 1.26361 0.28377 -1.61855 +H 0.44282 0.41931 -0.05048 +H 3.22748 -0.79125 -0.49579 +H 2.41216 -0.64741 1.07187 +H 2.33975 1.76140 0.68333 +H 4.19087 3.38280 0.50095 +H 6.58272 1.83317 1.83933 + +17 +-1595.62 +C 0.85662 0.18935 -0.29002 +C 2.28409 -0.22859 0.02599 +N 3.16271 0.94305 -0.01162 +N 4.50106 0.59706 0.27264 +C 4.93906 0.42293 1.64428 +C 5.40195 0.46669 -0.77247 +O 6.58933 0.18020 -0.66124 +H 0.19539 -0.68304 -0.27096 +H 0.78770 0.64292 -1.28463 +H 0.48243 0.91159 0.44353 +H 2.61176 -0.96989 -0.71189 +H 2.31004 -0.70045 1.01496 +H 2.84615 1.64386 0.66199 +H 4.15313 0.71624 2.34571 +H 5.83119 1.03214 1.81789 +H 5.19785 -0.62903 1.79669 +H 4.93539 0.64532 -1.75621 + +17 +-1607.19 +C 0.71313 0.54307 -1.45810 +C 1.05060 -0.04179 -0.09602 +N 2.50103 -0.20526 0.03072 +N 2.82871 -0.73877 1.29499 +C 3.55440 0.03545 2.18948 +C 3.93783 -0.71168 3.43680 +O 3.84267 1.21352 1.99675 +H -0.37183 0.63930 -1.56818 +H 1.07746 -0.09991 -2.26657 +H 1.15482 1.53722 -1.58413 +H 0.55491 -1.01399 0.00823 +H 0.66720 0.61995 0.68960 +H 2.94165 0.72462 -0.02937 +H 2.76122 -1.74450 1.42751 +H 3.03667 -1.00534 3.98185 +H 4.54663 -0.06759 4.07717 +H 4.52023 -1.59954 3.17573 + +17 +-1577.57 +C 0.95696 -0.05316 -0.47963 +C 2.41285 -0.12492 -0.04890 +N 3.01761 1.20791 -0.09237 +N 4.33093 1.25882 0.24397 +C 4.88597 2.38952 -0.03252 +O 6.18420 2.67652 0.22446 +C 6.94398 1.62580 0.82964 +H 0.51161 -1.05334 -0.47240 +H 0.86344 0.35003 -1.49390 +H 0.37333 0.58074 0.19665 +H 2.95542 -0.79941 -0.72075 +H 2.47612 -0.53487 0.96540 +H 2.46377 1.83813 0.49480 +H 4.38884 3.25388 -0.50406 +H 7.96630 1.98777 0.97022 +H 6.97546 0.74805 0.17661 +H 6.53055 1.37034 1.81027 + +15 +-1439.5 +C 3.20954 -1.43595 -0.15174 +C 2.64186 -0.03482 -0.20294 +N 1.37004 0.13911 -0.45195 +N 3.46485 1.06479 0.01312 +O 2.75778 2.27665 -0.07485 +C 4.81326 1.11885 0.28803 +C 5.57328 2.20057 0.49054 +H 3.99069 -1.54164 -0.90995 +H 2.43613 -2.18474 -0.34232 +H 3.63699 -1.62107 0.83787 +H 0.90476 -0.76524 -0.58689 +H 1.84624 1.96185 -0.27321 +H 5.28326 0.14169 0.33881 +H 5.14740 3.19835 0.44962 +H 6.63291 2.10980 0.70055 + +16 +-1550.43 +C 2.86343 1.95538 3.23339 +C 3.40167 2.02344 1.83996 +N 4.46222 2.71039 1.57345 +O 4.73425 2.59456 0.20517 +C 5.91707 3.37850 -0.03833 +C 6.12141 3.81290 -1.46439 +C 5.69552 4.81413 -0.43018 +H 2.86132 0.91240 3.56091 +H 1.83424 2.32387 3.23356 +H 3.46870 2.55439 3.91794 +H 2.85450 1.46135 1.06313 +H 6.80557 3.14061 0.53630 +H 5.39083 3.50091 -2.20095 +H 7.13814 3.86288 -1.83400 +H 6.42107 5.54204 -0.08909 +H 4.67482 5.17646 -0.45416 + +16 +-1562.02 +C 0.98403 0.12786 -0.38118 +C 2.43362 0.04941 0.00608 +N 3.07633 -1.03426 0.31527 +O 2.23479 -2.15130 0.26027 +C 3.20603 1.31643 0.01728 +C 2.79907 2.45031 0.92950 +C 4.05457 1.68249 1.21310 +H 0.71056 1.14639 -0.66876 +H 0.36478 -0.17968 0.46604 +H 0.79216 -0.53669 -1.22823 +H 2.83723 -2.87639 0.51052 +H 3.60571 1.58794 -0.95523 +H 1.96110 2.30632 1.60218 +H 2.89660 3.46220 0.55328 +H 5.00642 2.16559 1.02572 +H 4.06143 1.00976 2.06396 + +15 +-1425.63 +C 0.99388 0.06424 -0.13072 +C 2.49061 -0.04922 -0.03417 +N 3.15736 -1.16410 -0.00404 +O 2.30015 -2.27017 -0.04264 +C 3.28677 1.20333 -0.00167 +C 2.85358 2.43236 0.75963 +N 3.83736 1.53064 1.32719 +H 0.69124 1.08242 -0.38673 +H 0.55048 -0.21072 0.83012 +H 0.61484 -0.60621 -0.90709 +H 2.92157 -3.01534 0.05692 +H 3.96267 1.33984 -0.83901 +H 1.89087 2.44449 1.25475 +H 3.21196 3.39908 0.42795 +H 4.79079 1.88107 1.22689 + +14 +-1353.27 +C 0.94303 0.01736 -0.20394 +C 2.43892 -0.04588 -0.06925 +N 3.13636 -1.13364 0.04957 +O 2.31180 -2.26446 0.06282 +C 3.18176 1.23270 -0.10559 +C 2.82313 2.38030 0.80736 +O 3.93223 1.52515 1.08944 +H 0.60913 1.03658 -0.41665 +H 0.48159 -0.32078 0.72821 +H 0.61714 -0.63051 -1.02251 +H 2.95460 -2.98637 0.19585 +H 3.66017 1.46317 -1.04969 +H 1.95830 2.29810 1.45340 +H 3.04168 3.38713 0.47401 + +18 +-1702.37 +C 1.08008 1.02200 -0.66063 +C 2.48784 0.88976 -0.17409 +N 3.31794 1.87539 -0.27166 +O 4.55482 1.47211 0.25523 +C 5.47189 2.57066 0.19380 +C 5.33485 3.40845 1.45860 +C 6.87502 1.99169 0.07153 +H 0.88555 0.23739 -1.39627 +H 0.91210 2.00139 -1.11472 +H 0.39987 0.88614 0.18388 +H 2.77656 -0.07777 0.27258 +H 5.26700 3.18592 -0.69152 +H 5.50841 2.79979 2.35299 +H 4.32075 3.81262 1.54612 +H 6.04166 4.24384 1.45976 +H 7.10653 1.33677 0.91884 +H 7.62920 2.78299 0.02220 +H 6.95499 1.37688 -0.83163 + +18 +-1761.93 +C 0.80485 0.41931 -0.82226 +C -0.03731 1.23331 0.11591 +C 0.28856 -0.19707 0.44923 +N 1.23697 -0.47099 1.53518 +C 0.57026 -0.69139 2.84442 +C 1.60147 -1.80473 3.10521 +C 1.68753 -1.88632 1.56969 +H 0.36190 0.09734 -1.75663 +H 1.86100 0.65440 -0.88696 +H -1.05326 1.46417 -0.18027 +H 0.45046 2.01679 0.68431 +H -0.52755 -0.90957 0.33956 +H -0.46492 -1.05189 2.79184 +H 0.61641 0.15893 3.53067 +H 2.52278 -1.45896 3.58841 +H 1.23304 -2.69592 3.61831 +H 2.68919 -2.05870 1.16595 +H 0.99481 -2.61389 1.12783 + +16 +-1553.18 +C 3.82632 5.58136 1.62132 +C 4.35487 4.63768 0.58930 +N 5.42977 3.95438 0.80416 +O 5.70519 3.18853 -0.34129 +C 6.90797 2.44656 -0.12733 +C 7.43593 2.03648 -1.46773 +C 7.68687 0.77352 -1.84216 +H 3.79372 6.58747 1.19346 +H 4.45865 5.58314 2.51311 +H 2.80957 5.28276 1.89017 +H 3.79066 4.56194 -0.35625 +H 6.68296 1.58352 0.50835 +H 7.65539 3.07319 0.37312 +H 7.62524 2.84522 -2.17031 +H 7.51242 -0.06508 -1.17687 +H 8.07110 0.55862 -2.83464 + +14 +-1395.04 +C 0.20403 0.46632 -0.39689 +C 1.53321 -0.15638 -0.11109 +N 2.52639 0.56047 0.30053 +O 3.63734 -0.28136 0.48585 +C 4.74314 0.50415 0.93933 +C 5.90739 -0.36654 1.14538 +C 6.86107 -1.07691 1.31517 +H -0.05369 0.28511 -1.44346 +H 0.22510 1.54163 -0.20419 +H -0.55125 -0.00612 0.23628 +H 1.62124 -1.24588 -0.26873 +H 4.47169 0.99970 1.87814 +H 4.97174 1.26953 0.18931 +H 7.70461 -1.71051 1.46477 + +17 +-1569.1 +C 1.22918 0.37228 -0.14655 +C 2.72345 0.35576 -0.09208 +N 3.39954 1.45495 -0.13406 +O 4.76705 1.14505 -0.05479 +C 5.50702 2.36854 -0.00968 +C 6.99617 2.03030 0.07490 +N 7.84756 3.21971 0.11462 +H 0.89849 -0.23448 -0.99350 +H 0.85191 1.39233 -0.25520 +H 0.83744 -0.06813 0.77354 +H 3.21136 -0.63140 -0.00657 +H 5.19540 2.94818 0.86782 +H 5.29766 2.94991 -0.91605 +H 7.27974 1.40576 -0.78012 +H 7.18031 1.42470 0.96933 +H 7.72854 3.75410 -0.74589 +H 8.82517 2.93060 0.13646 + +13 +-1302.59 +C -0.54807 1.18327 0.39189 +C 0.29266 0.09038 -0.18713 +N 1.57988 0.10924 -0.06761 +O 2.10713 -1.02843 -0.70240 +C 3.53451 -0.99970 -0.58759 +C 4.11434 -2.18409 -1.23245 +N 4.59105 -3.11521 -1.73814 +H -1.26415 0.74554 1.09199 +H -1.10096 1.66935 -0.41594 +H 0.06962 1.92055 0.91030 +H -0.23562 -0.72065 -0.71905 +H 3.80803 -0.97868 0.47331 +H 3.91250 -0.08935 -1.06621 + +17 +-1575.72 +C 2.28998 0.80299 2.10123 +C 3.01254 0.19585 0.90942 +N 3.57270 1.22594 0.04392 +O 2.60554 1.88245 -0.72929 +C 4.66842 2.00957 0.35683 +C 5.75789 1.46170 1.24696 +N 4.81040 3.21804 -0.09259 +H 1.85336 0.01365 2.72123 +H 1.48238 1.46858 1.77909 +H 2.97262 1.38636 2.72742 +H 2.30940 -0.41495 0.33128 +H 3.79996 -0.48198 1.25480 +H 2.90514 1.69874 -1.64088 +H 5.40883 1.44484 2.28262 +H 6.65203 2.08887 1.18698 +H 6.01899 0.44686 0.93552 +H 3.95529 3.41941 -0.62528 + +17 +-1564.39 +C 4.24982 -1.20646 0.69594 +C 3.20000 -0.16970 0.32677 +N 3.79990 1.13147 0.05291 +O 4.20680 1.81280 1.21334 +C 3.27944 2.88132 1.41374 +C 4.62028 1.34460 -1.02468 +N 5.53623 2.24434 -1.14008 +H 3.77166 -2.16376 0.92547 +H 4.82665 -0.89357 1.57160 +H 4.95214 -1.36937 -0.12817 +H 2.47503 -0.07573 1.14395 +H 2.64089 -0.50653 -0.55378 +H 3.60756 3.45698 2.28301 +H 2.27816 2.48746 1.61362 +H 3.25833 3.54815 0.54453 +H 4.42885 0.65202 -1.86216 +H 5.55311 2.74704 -0.24509 + +16 +-1500.52 +C 3.72255 4.37612 -3.70942 +C 4.46425 3.44217 -2.80791 +N 5.38486 3.88221 -2.01235 +O 5.91430 2.79492 -1.29530 +C 6.91853 3.26779 -0.38576 +C 8.20481 3.58818 -1.14370 +O 8.03925 4.74930 -1.95638 +H 4.02595 5.41187 -3.53649 +H 2.65033 4.27102 -3.52391 +H 3.92690 4.10193 -4.74725 +H 4.19969 2.37196 -2.86448 +H 7.10237 2.46524 0.33511 +H 6.53886 4.14235 0.15634 +H 8.48388 2.76056 -1.80234 +H 9.02419 3.78327 -0.44666 +H 7.11531 4.69945 -2.28628 + +14 +-1389.8 +C -0.70262 1.96358 1.65927 +C -0.59993 0.59897 1.05492 +N 0.26568 0.35066 0.13092 +O 0.14760 -0.99690 -0.25845 +C 1.04592 -1.28368 -1.25885 +C 0.89865 -2.72715 -1.64135 +O 1.86107 -0.52645 -1.77075 +H -0.54078 1.88614 2.73773 +H -1.70909 2.35283 1.48402 +H 0.03494 2.64279 1.22461 +H -1.29500 -0.16984 1.43379 +H 1.24671 -3.36212 -0.82389 +H 1.50191 -2.92870 -2.53055 +H -0.14512 -2.94465 -1.88083 + +14 +-1364.76 +C 0.67650 0.00102 -0.08884 +C 2.16927 -0.03692 -0.17036 +N 2.88984 0.81976 0.47582 +O 4.24429 0.55947 0.21856 +C 5.02523 1.54602 0.88494 +C 6.46696 1.17459 0.67459 +O 7.35174 1.98445 0.40887 +H 0.31868 -0.95501 0.30228 +H 0.27110 0.14143 -1.09434 +H 0.33926 0.81325 0.56006 +H 2.61759 -0.82279 -0.80305 +H 4.81555 1.53409 1.95911 +H 4.83018 2.53493 0.45915 +H 6.71675 0.11714 0.86659 + +16 +-1525.43 +C 2.74879 -0.53977 1.55234 +C 2.70655 -0.23179 0.06385 +N 3.03469 1.15863 -0.22332 +O 1.97006 2.03285 0.11725 +C 4.27469 1.75484 -0.24871 +C 5.45936 0.85557 -0.47553 +O 4.40173 2.97259 -0.09729 +H 2.51167 -1.59357 1.72813 +H 2.02178 0.06875 2.10000 +H 3.73834 -0.33574 1.97276 +H 1.70716 -0.43348 -0.33672 +H 3.41701 -0.87963 -0.45772 +H 2.43405 2.89411 0.20629 +H 5.26434 0.16029 -1.29542 +H 5.68873 0.30746 0.44095 +H 6.32546 1.46471 -0.75119 + +18 +-1786.07 +C 1.82272 0.11975 -0.73911 +C 1.82195 -0.11117 0.74216 +C 0.51627 0.01469 0.00193 +C -0.33798 1.23101 0.22609 +C -1.72833 0.73457 -0.15283 +C -1.69223 -0.75149 0.18173 +N -0.32564 -1.18765 -0.15108 +H 2.14271 1.09275 -1.09594 +H 2.13054 -0.70290 -1.37325 +H 2.10717 -1.09242 1.10587 +H 2.13220 0.70261 1.38571 +H -0.31542 1.52728 1.28091 +H -0.04118 2.08791 -0.38628 +H -2.51896 1.26890 0.38204 +H -1.89003 0.86931 -1.22961 +H -2.44558 -1.32007 -0.37165 +H -1.86476 -0.90504 1.25311 +H -0.31524 -1.48021 -1.12856 + +16 +-1507.43 +C 1.51780 -0.42728 0.86699 +C 3.00941 -0.18337 0.72089 +N 3.31944 0.84246 -0.26809 +O 2.93372 2.13980 0.17527 +C 1.94480 2.64880 -0.71901 +C 4.58806 0.86525 -0.82570 +O 5.35955 -0.08430 -0.91327 +H 1.33449 -1.23989 1.57617 +H 1.07274 -0.70256 -0.09406 +H 1.00244 0.46440 1.23536 +H 3.49635 -1.11924 0.42297 +H 3.44623 0.12188 1.67991 +H 1.70757 3.67237 -0.41719 +H 1.03199 2.04841 -0.66605 +H 2.32436 2.66776 -1.74595 +H 4.82842 1.84609 -1.26882 + +17 +-1570.4 +C 1.61064 2.16346 1.18801 +C 2.14192 0.86467 0.60191 +N 3.45511 1.04890 0.00630 +O 3.41926 1.72018 -1.22645 +C 4.59357 1.31005 0.73126 +N 5.65735 1.84133 0.23363 +C 6.74210 2.03013 1.19105 +H 0.61494 2.00759 1.61453 +H 1.53626 2.94257 0.42264 +H 2.26527 2.53611 1.98243 +H 1.44532 0.48989 -0.15687 +H 2.19829 0.10092 1.38609 +H 4.36737 1.93383 -1.37960 +H 4.49826 1.01597 1.79226 +H 6.84938 3.09363 1.42154 +H 7.68005 1.68343 0.74459 +H 6.60432 1.48370 2.13173 + +15 +-1423.24 +C 1.10934 0.11853 0.44994 +C 2.28278 0.11148 -0.51546 +N 2.93697 -0.98890 -0.78519 +O 2.42098 -2.08897 -0.09059 +N 2.57703 1.36072 -1.06399 +C 3.06026 1.38735 -2.45364 +C 3.99323 1.66375 -1.32406 +H 0.69214 1.12505 0.54764 +H 1.44234 -0.21804 1.43587 +H 0.32565 -0.54925 0.08075 +H 2.99949 -2.81443 -0.38962 +H 2.66353 2.21878 -3.01771 +H 3.10172 0.42973 -2.95377 +H 4.69879 0.90285 -1.02030 +H 4.24922 2.68863 -1.09778 + +15 +-1432.78 +C 1.05079 0.45328 0.12624 +C 2.32399 -0.37166 0.04325 +N 2.20397 -1.75489 -0.01315 +O 0.97591 -2.21176 -0.50004 +N 3.42935 0.31446 0.02258 +C 4.62299 -0.34565 0.02163 +C 5.66651 0.09681 -0.68543 +H 1.28191 1.50274 0.33058 +H 0.41485 0.07078 0.92964 +H 0.51315 0.39068 -0.82416 +H 2.99547 -2.20380 -0.47102 +H 0.46057 -2.37267 0.31402 +H 4.74006 -1.21612 0.66358 +H 5.57956 0.98595 -1.30063 +H 6.62234 -0.41180 -0.65166 + +18 +-1708.8 +C 2.10387 4.33132 -0.53001 +C 3.20679 3.61381 0.22124 +O 3.86886 2.72970 -0.68014 +C 4.92997 1.98475 -0.05006 +C 5.98763 1.47198 -0.98605 +C 6.29781 2.62042 -0.07360 +N 7.22474 2.42802 1.04218 +H 1.57611 5.02938 0.12542 +H 1.38372 3.61310 -0.93476 +H 2.51401 4.88525 -1.38046 +H 2.78366 3.04031 1.05344 +H 3.92553 4.34049 0.61608 +H 4.66738 1.33773 0.78075 +H 5.87550 1.68449 -2.04301 +H 6.42629 0.50462 -0.77677 +H 6.37361 3.59732 -0.54729 +H 7.14636 1.49370 1.44139 +H 7.01679 3.07935 1.79845 + +18 +-1719.34 +C 3.04373 -1.16449 -0.43767 +C 2.41208 0.09258 0.14280 +O 1.98422 -0.17046 1.47520 +C 3.37896 1.23933 0.16593 +C 3.51223 2.14172 -1.03515 +C 2.86588 2.65436 0.22052 +N 3.56789 3.65301 1.02121 +H 3.36930 -1.00445 -1.47006 +H 2.33146 -1.99596 -0.41655 +H 3.91353 -1.47689 0.15098 +H 1.51874 0.34647 -0.43895 +H 2.76934 -0.41237 1.99386 +H 4.28435 1.00206 0.71213 +H 2.87049 1.97360 -1.89286 +H 4.49983 2.50437 -1.29511 +H 1.78670 2.79422 0.18413 +H 4.56740 3.46356 1.07220 +H 3.22861 3.63819 1.98317 + +16 +-1585.65 +C 0.86961 0.26432 0.35552 +C 2.36083 0.04648 0.29501 +O 2.80687 -1.10472 0.41440 +C 3.27746 1.28202 0.05932 +C 2.70421 2.70347 -0.14301 +C 3.88831 3.15129 0.73233 +N 3.87639 1.79851 1.33166 +H 0.62544 0.89942 1.21021 +H 0.36090 -0.69625 0.47778 +H 0.52726 0.72349 -0.57488 +H 4.04505 1.04770 -0.69408 +H 1.72567 2.89379 0.31137 +H 2.70213 3.07957 -1.16919 +H 4.80298 3.37968 0.17266 +H 3.68119 3.96624 1.43052 +H 4.79089 1.40428 1.55140 + +18 +-1716.12 +C 2.30105 -0.49238 -1.38543 +C 2.48988 0.04544 0.02578 +O 3.22401 -0.91916 0.78649 +C 3.25614 1.36914 -0.00485 +C 2.52310 2.62178 -0.54604 +C 3.22927 3.35514 0.60857 +N 3.28402 2.05885 1.31842 +H 1.71505 0.19677 -2.00139 +H 1.79158 -1.46161 -1.36111 +H 3.26693 -0.65393 -1.87758 +H 1.51140 0.16562 0.50406 +H 4.11013 -0.99526 0.39627 +H 4.26139 1.25442 -0.43752 +H 1.43075 2.59301 -0.45462 +H 2.79383 2.94128 -1.55521 +H 4.21467 3.75977 0.34965 +H 2.64236 4.12975 1.10840 +H 4.11865 1.88734 1.87521 + +18 +-1719.65 +C 2.76849 -1.56885 -0.39293 +C 2.08431 -0.23030 -0.17072 +O 1.12304 -0.36486 0.87333 +C 3.04270 0.89346 0.20042 +C 4.02695 0.60542 1.30779 +C 3.43134 1.89555 -0.86547 +N 2.46236 2.25589 0.16392 +H 3.55536 -1.49382 -1.15028 +H 2.03808 -2.31759 -0.71957 +H 3.20936 -1.95518 0.53290 +H 1.53201 0.02716 -1.08246 +H 0.78714 0.54044 1.01568 +H 4.57807 1.50219 1.61193 +H 4.76522 -0.13317 0.98146 +H 3.51190 0.21634 2.19155 +H 3.03563 1.77762 -1.86759 +H 4.39986 2.37887 -0.81265 +H 2.89101 2.85697 0.87149 + +18 +-1713.11 +C 3.27880 -1.30155 -0.31451 +C 2.53677 -0.02889 0.05819 +O 1.97994 -0.18814 1.36100 +C 3.44982 1.16387 0.08026 +C 3.42539 2.18378 -1.03520 +N 2.84163 2.48670 0.26912 +C 3.66302 3.38692 1.07493 +H 3.72990 -1.22038 -1.30808 +H 2.59811 -2.15929 -0.30432 +H 4.07347 -1.52012 0.40746 +H 1.70440 0.12087 -0.63979 +H 1.63780 0.69590 1.59486 +H 4.38190 0.96544 0.59686 +H 2.71857 2.05496 -1.84617 +H 4.35410 2.66652 -1.31467 +H 3.44438 3.22977 2.13626 +H 3.41207 4.42520 0.83432 +H 4.74365 3.26209 0.93315 + +18 +-1784.07 +C -1.69096 0.84148 0.56151 +C -1.18077 -0.30020 -0.27216 +C -0.34348 -1.40427 0.29573 +C 1.05090 -1.31470 -0.32126 +C 1.72751 0.04600 -0.07361 +N 0.83430 1.16040 0.26436 +C -0.49977 1.04238 -0.33683 +H -2.62430 1.30634 0.26552 +H -1.54481 0.80618 1.63404 +H -1.75081 -0.60848 -1.14057 +H -0.27960 -1.33339 1.38815 +H -0.79669 -2.37311 0.05974 +H 1.68548 -2.12090 0.06324 +H 0.96375 -1.46706 -1.40627 +H 2.45088 -0.06262 0.74289 +H 2.31575 0.31567 -0.95870 +H 0.75858 1.22262 1.27881 +H -0.64648 1.62338 -1.24357 + +18 +-1704.23 +C 0.94850 0.80086 1.07178 +C 2.45403 0.64287 1.13008 +O 3.03753 1.46655 0.12607 +C 4.48121 1.43912 0.05395 +C 5.13681 2.42849 -0.93298 +N 6.20044 2.68825 0.06844 +C 5.26633 2.23170 1.12374 +H 0.46127 0.17647 1.82537 +H 0.56981 0.52301 0.08306 +H 0.66450 1.84464 1.23996 +H 2.73153 -0.40103 0.94869 +H 2.82702 0.94515 2.11442 +H 4.85093 0.41307 -0.08173 +H 4.53054 3.31160 -1.16585 +H 5.49390 1.99188 -1.87044 +H 7.01228 2.08028 -0.04385 +H 5.72937 1.62886 1.90986 +H 4.70318 3.04703 1.59213 + +16 +-1562.32 +C 1.44278 3.13216 -0.38569 +C 2.69523 2.68382 -0.47633 +O 3.11568 1.59564 0.23936 +C 4.50436 1.28300 -0.00297 +C 5.57124 2.13571 0.72226 +N 6.34494 0.90046 0.99156 +C 5.08837 0.12757 0.84110 +H 1.11350 3.99312 -0.95634 +H 0.72365 2.64284 0.26312 +H 3.43240 3.15137 -1.11523 +H 4.71087 1.13851 -1.07410 +H 5.21778 2.63616 1.63157 +H 6.09138 2.86910 0.09906 +H 7.03549 0.68972 0.27000 +H 5.20265 -0.82660 0.31829 +H 4.57032 -0.05318 1.79038 + +16 +-1582.32 +C 0.81025 0.27769 -0.05019 +C 2.28670 0.06162 0.16132 +O 2.70153 -1.07594 0.42027 +C 3.22922 1.27412 0.05622 +C 2.67949 2.70904 0.18548 +N 3.88302 3.06954 0.96391 +C 4.04750 1.63934 1.31127 +H 0.64858 0.83868 -0.97431 +H 0.39084 0.81691 0.80250 +H 0.30587 -0.68862 -0.14190 +H 3.87436 1.17194 -0.83062 +H 1.75328 2.81359 0.76201 +H 2.56509 3.25529 -0.75577 +H 4.64655 3.43172 0.39057 +H 5.08341 1.28777 1.31910 +H 3.57791 1.36722 2.26411 + +18 +-1710.07 +C 2.29819 -0.48165 -1.40725 +C 2.48834 0.02746 0.01424 +O 3.21856 -0.94183 0.76390 +C 3.25786 1.33615 0.02333 +C 2.51560 2.59382 -0.48250 +N 3.15296 3.36232 0.61050 +C 3.30398 2.09431 1.36696 +H 1.71038 0.21927 -2.00747 +H 1.78988 -1.45163 -1.40151 +H 3.26289 -0.63152 -1.90472 +H 1.50989 0.14173 0.49420 +H 4.04045 -1.14184 0.28262 +H 4.25649 1.23563 -0.42816 +H 1.42268 2.55495 -0.40239 +H 2.78073 2.92514 -1.49063 +H 4.04783 3.77494 0.34491 +H 4.23859 2.00518 1.92845 +H 2.46643 1.89679 2.04676 + +18 +-1717.55 +C 3.04691 -1.19595 -0.36621 +C 2.41858 0.10600 0.10863 +O 1.84536 -0.08971 1.39824 +C 3.42814 1.21535 0.18948 +N 3.63867 2.13096 -0.93533 +C 2.97047 2.65308 0.25515 +C 3.68675 3.63180 1.11914 +H 3.48191 -1.08585 -1.36438 +H 2.29905 -1.99509 -0.39246 +H 3.83804 -1.52445 0.31757 +H 1.59838 0.37492 -0.56741 +H 2.55954 -0.36241 1.99900 +H 4.31753 0.94039 0.74527 +H 2.95973 1.97493 -1.68295 +H 1.91229 2.87059 0.17002 +H 4.76125 3.42834 1.17516 +H 3.28199 3.59967 2.13458 +H 3.55234 4.64595 0.73131 + +18 +-1722.72 +C 2.82868 -1.32927 -0.46339 +C 2.30380 -0.11433 0.28618 +O 2.04008 -0.50013 1.63854 +C 3.31316 1.03534 0.30246 +N 4.50633 0.84335 1.15700 +C 3.47722 1.87030 -0.94447 +C 2.76548 2.44380 0.24596 +H 3.05863 -1.08636 -1.50489 +H 2.08843 -2.13589 -0.44626 +H 3.73518 -1.72599 0.00614 +H 1.35371 0.20301 -0.16059 +H 1.80433 0.31913 2.10855 +H 4.23055 0.31650 1.99061 +H 5.17514 0.23504 0.68368 +H 2.88509 1.62678 -1.81855 +H 4.46142 2.26056 -1.17783 +H 3.27416 3.21625 0.81250 +H 1.69465 2.59114 0.17214 + +18 +-1706.1 +C 2.08682 1.45943 2.25328 +C 2.86316 1.41747 0.95185 +O 3.85880 2.43759 0.98333 +C 4.63845 2.44046 -0.21361 +C 5.57655 3.60418 -0.16450 +C 6.99853 3.42789 0.29958 +N 6.69405 3.67242 -1.10905 +H 1.29625 0.70317 2.26024 +H 1.63473 2.44560 2.40273 +H 2.75231 1.28121 3.10471 +H 2.18389 1.59037 0.11064 +H 3.33942 0.43810 0.83435 +H 3.97565 2.54837 -1.08234 +H 5.17890 1.48963 -0.29702 +H 5.06801 4.53629 0.04839 +H 7.35006 2.43389 0.54252 +H 7.46902 4.23671 0.84344 +H 6.89430 4.64182 -1.35887 + +16 +-1565.33 +C 2.29988 2.13968 0.57220 +C 3.26689 2.49419 1.42746 +O 4.56955 2.81207 1.17174 +C 4.98659 2.81769 -0.19660 +C 6.42974 3.22156 -0.24138 +C 7.51482 2.18298 -0.35241 +N 7.19271 3.05215 -1.48202 +H 1.30504 1.91573 0.94407 +H 2.45405 2.05602 -0.49613 +H 3.08530 2.56452 2.49502 +H 4.39766 3.55130 -0.75899 +H 4.84738 1.82178 -0.63397 +H 6.62493 4.12713 0.32075 +H 7.23611 1.14165 -0.46329 +H 8.45857 2.36208 0.14838 +H 7.88956 3.79418 -1.57837 + +16 +-1589.11 +C 0.97135 -0.11572 -0.10899 +C 2.45939 -0.25134 0.08882 +O 2.97701 -1.35570 0.25161 +C 3.26043 1.03601 0.04484 +C 4.73235 0.82242 0.22844 +C 5.66228 0.78716 -0.95655 +N 5.64024 1.93573 -0.05352 +H 0.58631 0.69103 0.52054 +H 0.47495 -1.04592 0.18180 +H 0.76110 0.09518 -1.16019 +H 2.89335 1.68082 0.85102 +H 3.05106 1.52843 -0.91194 +H 4.97067 0.22068 1.09850 +H 5.26195 0.95810 -1.94795 +H 6.53361 0.14565 -0.91031 +H 6.44540 1.91401 0.57652 + +18 +-1717.88 +C 3.54559 -0.45154 -1.81251 +C 2.94536 -0.29292 -0.42316 +O 3.40443 -1.35987 0.40589 +C 3.24346 1.06452 0.23088 +C 4.71401 1.36744 0.34200 +C 5.28894 1.87068 1.64149 +N 5.55825 0.51205 1.17631 +H 3.21587 0.34886 -2.48180 +H 3.24419 -1.41211 -2.24539 +H 4.64033 -0.46057 -1.78122 +H 1.85814 -0.40513 -0.50107 +H 4.24025 -1.05516 0.81910 +H 2.78734 1.07869 1.22927 +H 2.76833 1.86415 -0.34994 +H 5.14788 1.71685 -0.58791 +H 4.64489 1.95244 2.50849 +H 6.11534 2.56965 1.60845 +H 6.50788 0.44950 0.79835 + +17 +-1648.88 +C -1.70895 0.83291 0.51570 +C -1.15508 -0.24217 -0.37071 +N -0.39358 -1.37806 0.19358 +C 0.98928 -1.32281 -0.32186 +C 1.70074 0.04853 -0.12707 +N 0.84942 1.14810 0.37462 +C -0.47218 1.11390 -0.28926 +H -2.62926 1.31458 0.20396 +H -1.62574 0.72199 1.58934 +H -1.69488 -0.46440 -1.28742 +H -0.34971 -1.28393 1.20762 +H 1.57619 -2.11108 0.16165 +H 0.96709 -1.56148 -1.39283 +H 2.53155 -0.07684 0.57767 +H 2.14564 0.35761 -1.08056 +H 0.72376 1.01083 1.37671 +H -0.56831 1.76083 -1.15686 + +21 +-2045.12 +C 2.33524 -0.42209 -1.43866 +C 2.48546 0.03959 0.01009 +C 3.20791 -1.02676 0.83173 +C 3.27089 1.34993 0.05721 +C 2.56394 2.61501 -0.50806 +C 3.25434 3.41556 0.61361 +C 3.30477 2.10152 1.41885 +H 1.78924 0.31893 -2.03186 +H 1.78325 -1.36662 -1.49230 +H 3.31180 -0.57029 -1.91331 +H 1.48444 0.18573 0.43384 +H 4.22241 -1.20122 0.45529 +H 2.66501 -1.97774 0.80156 +H 3.29313 -0.72319 1.88056 +H 4.28152 1.23037 -0.36323 +H 1.47076 2.60082 -0.42641 +H 2.83999 2.89746 -1.52776 +H 4.24209 3.80214 0.33709 +H 2.66493 4.22270 1.05547 +H 4.20450 1.95199 2.02130 +H 2.42282 1.94129 2.04969 + +20 +-1857.06 +C 3.84793 3.46249 -3.18888 +C 3.90046 2.24850 -2.28326 +O 4.92412 2.45504 -1.31215 +C 5.01969 1.35905 -0.40385 +C 6.15999 1.61111 0.57689 +C 5.91424 2.85670 1.42649 +N 6.99232 3.02653 2.39900 +H 3.08003 3.34290 -3.95795 +H 4.81528 3.62260 -3.67635 +H 3.63013 4.36583 -2.60950 +H 4.12686 1.35331 -2.87294 +H 2.93519 2.11502 -1.78247 +H 5.22093 0.43890 -0.96416 +H 4.07227 1.24308 0.13502 +H 7.09558 1.73645 0.01731 +H 6.27445 0.73222 1.22274 +H 4.96455 2.76470 1.96428 +H 5.85609 3.75039 0.79592 +H 7.87398 3.15220 1.90212 +H 6.83791 3.89074 2.91716 + +12 +-1314.53 +C 0.97623 -0.22404 -0.36259 +C 2.30938 -0.25841 -0.31821 +O 3.04601 0.83094 0.06800 +C 4.41447 0.73584 0.11156 +C 5.17744 1.77520 0.46350 +C 6.59216 1.68426 0.51197 +N 7.74766 1.60620 0.55023 +H 0.40573 -1.09301 -0.67137 +H 0.43131 0.67397 -0.09073 +H 2.87323 -1.14155 -0.58500 +H 4.82000 -0.23163 -0.15555 +H 4.72486 2.72488 0.72336 + +12 +-1306.95 +C 1.00699 0.13623 -0.61414 +C 2.26373 -0.11681 -0.24247 +O 3.21506 0.87083 -0.22412 +C 4.53906 0.63201 0.14442 +C 5.38932 1.66833 0.14218 +C 5.00464 -0.66762 0.51483 +N 5.38341 -1.72378 0.81639 +H 0.26080 -0.65081 -0.62517 +H 0.70106 1.13299 -0.91409 +H 2.57472 -1.10701 0.05815 +H 5.04951 2.66026 -0.13808 +H 6.43395 1.55605 0.41611 + +14 +-1454.24 +C 2.30423 1.87473 -0.73593 +C 3.10839 2.83382 -1.20765 +O 4.43680 3.03955 -0.97006 +C 5.09462 2.12246 -0.09205 +C 6.55717 2.53375 0.00762 +C 7.28950 1.62919 0.89526 +N 7.86152 0.90689 1.60008 +H 1.25852 1.85472 -1.02865 +H 2.63740 1.09456 -0.06289 +H 2.74290 3.60188 -1.88237 +H 5.02027 1.10296 -0.49196 +H 4.62697 2.15700 0.90027 +H 6.62717 3.56554 0.37147 +H 7.00881 2.53632 -0.99144 + +12 +-1334.61 +C 3.29486 -1.32771 0.38777 +C 2.53669 -0.04117 0.19382 +O 1.30757 -0.01263 0.17880 +C 3.27362 1.23644 0.01413 +C 4.60922 1.34348 0.00888 +C 5.24906 2.59926 -0.16838 +N 5.77706 3.62137 -0.31257 +H 3.90534 -1.27273 1.29280 +H 3.91636 -1.53438 -0.48733 +H 2.58376 -2.15135 0.50461 +H 2.63233 2.10492 -0.11692 +H 5.26225 0.48909 0.13782 + +12 +-1331.28 +C 0.99241 -0.07627 -0.29769 +C 2.49784 -0.05468 -0.19986 +O 3.13771 -1.10392 -0.28198 +C 3.20400 1.25054 0.00000 +C 2.53263 2.40257 0.17525 +C 4.61000 1.25054 0.00000 +N 5.76101 1.25054 0.00000 +H 0.65612 0.56366 -1.11823 +H 0.54678 0.23748 0.65026 +H 0.65905 -1.09734 -0.51064 +H 1.45061 2.46916 0.18849 +H 3.06481 3.34141 0.31848 + +16 +-1611.43 +C 3.15490 -1.21186 0.28745 +C 2.45091 0.10340 0.06493 +O 1.23615 0.13167 -0.14098 +C 3.23622 1.38875 0.08614 +C 2.39713 2.62804 -0.04011 +C 4.57347 1.38109 0.21623 +N 5.44050 2.44598 0.25542 +H 3.67235 -1.20790 1.25030 +H 3.85134 -1.41032 -0.53113 +H 2.41397 -2.01736 0.30882 +H 1.63193 2.65290 0.74343 +H 1.89816 2.65249 -1.01471 +H 2.97904 3.54903 0.05427 +H 5.12588 0.44910 0.31637 +H 5.07213 3.31923 -0.11321 +H 6.37595 2.24174 -0.09112 + +10 +-1161.81 +C 0.97385 -0.02250 -0.00604 +C 2.47271 -0.07712 0.00144 +O 3.11058 -1.12160 0.00586 +C 3.17711 1.18223 0.00016 +C 3.77585 2.22295 -0.00033 +C 4.54215 3.55125 -0.00058 +N 5.11047 4.56205 -0.00068 +H 0.61417 1.01022 0.00880 +H 0.59146 -0.53849 0.87860 +H 0.60125 -0.51053 -0.91046 + +14 +-1478.89 +C 1.32554 -0.59833 -0.09044 +C 2.81321 -0.43903 0.08146 +O 3.53330 -1.40120 0.34375 +C 3.36549 0.95950 -0.08646 +C 4.87645 0.98967 0.11093 +C 5.38938 2.35349 -0.05587 +N 5.77618 3.43936 -0.19156 +H 0.80380 0.01439 0.64877 +H 1.04693 -1.64526 0.05838 +H 1.03936 -0.29660 -1.10094 +H 2.87232 1.61108 0.64436 +H 3.10507 1.31077 -1.09177 +H 5.36519 0.32279 -0.60930 +H 5.13460 0.61985 1.11039 + +20 +-1865.45 +C 0.81477 0.00693 -0.19369 +C 2.32610 -0.18814 -0.18371 +O 2.72212 -0.79594 -1.41186 +C 3.05337 1.15030 -0.03015 +C 4.58448 1.04223 -0.06477 +C 5.19732 0.15421 1.01863 +N 4.84893 0.61488 2.35858 +H 0.46764 0.46476 0.73742 +H 0.30520 -0.95446 -0.31929 +H 0.50564 0.63806 -1.03397 +H 2.59245 -0.86811 0.63182 +H 2.23489 -1.63367 -1.49141 +H 2.73537 1.64005 0.89778 +H 2.75876 1.81416 -0.85345 +H 5.00237 2.05374 0.02064 +H 4.90127 0.66563 -1.04516 +H 6.28778 0.16346 0.91244 +H 4.87498 -0.88450 0.89669 +H 5.17970 1.57147 2.48307 +H 5.34815 0.05225 3.04646 + +18 +-1786.95 +C 0.81940 -1.23221 0.51583 +C 1.68257 -0.09167 -0.02422 +N 0.98010 1.09737 -0.49306 +C -0.11223 1.53356 0.36379 +C -1.38682 0.77254 0.13844 +C -1.52099 -0.51835 -0.21031 +C -0.41892 -1.53397 -0.32651 +H 1.44103 -2.13495 0.56456 +H 0.52119 -1.01472 1.54955 +H 2.27556 -0.47102 -0.86541 +H 2.40291 0.19525 0.75166 +H 1.64885 1.85684 -0.60534 +H 0.16251 1.53347 1.42505 +H -0.32088 2.57782 0.10524 +H -2.29388 1.36635 0.23140 +H -2.52423 -0.89501 -0.40092 +H -0.82643 -2.49250 0.02253 +H -0.15391 -1.67254 -1.38081 + +14 +-1453.94 +C 1.00068 -0.02084 0.19301 +C 2.52000 0.00000 0.00000 +O 3.09285 -0.74293 1.08964 +C 2.88227 -0.78033 -1.24533 +C 3.42823 -0.33549 -2.38807 +C 3.00202 1.36117 0.00000 +N 3.38623 2.44616 0.00000 +H 0.47715 0.49653 -0.61956 +H 0.71885 0.46256 1.13686 +H 0.62019 -1.04811 0.24970 +H 3.07103 -0.17056 1.87631 +H 2.67500 -1.84876 -1.17887 +H 3.68343 0.70733 -2.55516 +H 3.64398 -1.02573 -3.19972 + +12 +-1291.9 +C 0.98715 -0.01077 0.00644 +C 2.52000 0.00000 0.00000 +O 2.94559 -0.68925 1.18756 +C 3.00921 -0.77619 -1.15879 +C 3.41020 -1.40719 -2.09951 +C 3.00202 1.36117 0.00000 +N 3.38623 2.44616 0.00000 +H 0.56982 0.47281 -0.88499 +H 0.59218 0.50734 0.88904 +H 0.59929 -1.03617 0.04928 +H 2.75355 -0.11024 1.94484 +H 3.77376 -1.96859 -2.92976 + +18 +-1721.94 +C 3.93646 -0.95681 -1.01481 +C 2.88411 -0.23479 -0.18187 +O 2.74978 -0.90757 1.06626 +C 3.13592 1.21303 0.12788 +C 4.24533 1.92581 -0.13316 +C 4.40939 3.37188 0.20403 +N 5.43240 3.50945 1.22728 +H 4.06823 -0.48395 -1.99303 +H 3.63905 -1.99940 -1.17356 +H 4.90407 -0.98822 -0.50135 +H 1.92088 -0.31220 -0.69823 +H 3.58663 -0.77536 1.54492 +H 2.30383 1.70842 0.62662 +H 5.09957 1.46249 -0.62076 +H 3.47170 3.81739 0.55335 +H 4.71597 3.91636 -0.69533 +H 5.09555 3.07022 2.08339 +H 5.54596 4.49683 1.44990 + +14 +-1461.35 +C 0.85610 -0.22327 -0.13114 +C 2.34409 -0.02202 0.12089 +O 3.09276 -0.72857 -0.85800 +C 2.73594 1.42172 0.04227 +C 3.33790 2.08537 1.04214 +C 3.69692 3.45694 0.93243 +N 3.98236 4.57630 0.84468 +H 0.24977 0.29352 0.61968 +H 0.60807 -1.29004 -0.10576 +H 0.56608 0.14077 -1.12360 +H 2.60287 -0.44741 1.09673 +H 2.80824 -0.42391 -1.73598 +H 2.51499 1.94078 -0.88896 +H 3.57921 1.59033 1.97650 + +18 +-1720.72 +C 0.98460 -0.09703 -0.03644 +C 2.48368 0.18705 -0.10345 +O 2.98343 -0.40458 -1.30203 +C 2.91929 1.64208 -0.08384 +C 2.05567 2.67852 -0.09368 +C 4.42608 1.81114 -0.01286 +N 4.88633 3.19751 -0.02385 +H 0.53587 0.30945 0.87568 +H 0.80612 -1.17830 -0.05368 +H 0.45947 0.31254 -0.90676 +H 2.95851 -0.33055 0.73827 +H 2.59573 0.09597 -2.04078 +H 0.98034 2.54856 -0.12662 +H 2.40273 3.70686 -0.04398 +H 4.89559 1.29261 -0.85571 +H 4.78866 1.33942 0.90741 +H 4.69282 3.59095 -0.94337 +H 5.90027 3.20284 0.07059 + +14 +-1460.91 +C 1.04902 -0.15994 0.18892 +C 2.52880 0.05345 -0.12476 +O 2.83263 -0.62550 -1.34595 +C 2.91114 1.51900 -0.20004 +C 3.38277 2.12507 -1.30627 +C 2.79615 2.28529 1.00292 +N 2.69069 2.90128 1.98005 +H 0.77653 0.24617 1.16800 +H 0.80961 -1.22911 0.18127 +H 0.41280 0.30960 -0.57022 +H 3.13276 -0.42941 0.65250 +H 2.13907 -0.40263 -1.99005 +H 3.52579 1.58779 -2.23846 +H 3.66197 3.17608 -1.30648 + +20 +-1867.93 +C 3.16144 -1.16251 -0.18184 +C 2.64504 -0.03909 0.70905 +O 2.99407 -0.34013 2.05844 +C 3.16096 1.36004 0.29652 +C 2.49388 2.44730 1.15059 +C 4.69813 1.49855 0.33132 +N 5.27900 1.21937 1.64611 +H 2.94179 -0.96874 -1.23619 +H 2.69084 -2.11129 0.10041 +H 4.23967 -1.31156 -0.06282 +H 1.55010 -0.04235 0.65726 +H 3.93525 -0.07331 2.15764 +H 2.84899 1.53457 -0.74238 +H 2.71699 2.33237 2.21606 +H 1.40525 2.41238 1.03297 +H 2.82761 3.44330 0.83990 +H 4.98499 2.51172 0.02523 +H 5.14598 0.81654 -0.39920 +H 5.00187 1.95774 2.29742 +H 6.29604 1.29458 1.57832 + +20 +-1870.74 +C 0.83552 -0.06343 -0.03414 +C 2.35464 0.02927 -0.01669 +O 2.85366 -0.69995 -1.14561 +C 2.94002 1.47624 -0.04653 +C 2.43088 2.28900 -1.24716 +C 2.63998 2.22879 1.25621 +N 4.41210 1.34819 -0.20274 +H 0.38298 0.46632 0.80864 +H 0.52469 -1.11331 0.01785 +H 0.41865 0.32824 -0.96806 +H 2.72236 -0.49168 0.87624 +H 3.75400 -0.33651 -1.28495 +H 2.62013 1.77472 -2.19598 +H 2.91948 3.26941 -1.30029 +H 1.35415 2.47390 -1.17502 +H 2.99156 1.66953 2.13043 +H 1.56611 2.40160 1.37933 +H 3.12956 3.20961 1.27129 +H 4.80464 0.91614 0.63600 +H 4.82842 2.27976 -0.24993 + +16 +-1601.97 +C 0.99724 -0.13193 0.06582 +C 2.51607 -0.03103 -0.04603 +O 2.89652 -0.65226 -1.27961 +C 3.05784 1.41369 -0.00099 +C 2.48713 2.23570 1.15614 +C 4.53235 1.39134 0.11324 +N 5.68746 1.41147 0.22205 +H 0.64065 0.17777 1.05219 +H 0.67009 -1.16365 -0.10478 +H 0.50691 0.48354 -0.69634 +H 2.96413 -0.62850 0.75744 +H 2.37793 -0.26293 -2.00504 +H 2.80501 1.91759 -0.94289 +H 2.65330 1.73893 2.11896 +H 1.41185 2.40052 1.03564 +H 2.96129 3.22287 1.20812 + +16 +-1566.44 +C 0.99896 -0.05852 0.00486 +C 2.52000 0.00000 0.00000 +O 2.99867 -0.67504 -1.16012 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +C 3.88132 3.84424 0.00000 +N 2.76519 4.76790 -0.13788 +H 0.58193 0.42871 0.89183 +H 0.65730 -1.09866 -0.01682 +H 0.58036 0.42868 -0.88322 +H 2.90348 -0.54125 0.87096 +H 2.77128 -0.11534 -1.92211 +H 4.58788 4.00248 -0.82152 +H 4.41163 4.06155 0.93278 +H 2.30015 4.59213 -1.02688 +H 3.12561 5.71829 -0.18561 + +19 +-1794.29 +C -1.48268 0.74629 0.13012 +C -1.47233 -0.75762 -0.13589 +N -0.31389 -1.47008 0.39906 +C 0.88821 -1.24730 -0.41109 +C 1.68750 0.03181 -0.07847 +N 0.94351 1.19624 0.41109 +C -0.25025 1.49477 -0.37585 +H -2.37076 1.17271 -0.35294 +H -1.60969 0.92658 1.20628 +H -1.58371 -0.95245 -1.21036 +H -2.36650 -1.18617 0.33259 +H -0.13680 -1.17585 1.35783 +H 1.55474 -2.10556 -0.26155 +H 0.63525 -1.25580 -1.47837 +H 2.42737 -0.21599 0.69291 +H 2.26755 0.32560 -0.96290 +H 0.68029 1.04300 1.38344 +H -0.44596 2.56784 -0.26705 +H -0.08801 1.32331 -1.44681 + +12 +-1292.58 +C 0.99971 -0.06161 -0.01054 +C 2.52000 0.00000 0.00000 +O 3.01868 -0.67913 -1.14677 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +C 3.91445 3.92978 -0.00068 +N 4.29684 5.02391 -0.00235 +H 0.57223 0.42694 0.87132 +H 0.65968 -1.10274 -0.03309 +H 0.58790 0.42304 -0.90373 +H 2.89401 -0.53418 0.87954 +H 2.69815 -0.20287 -1.93144 + +16 +-1605.31 +C 0.97532 -0.34337 -0.05074 +C 2.47387 -0.06919 -0.02735 +O 3.07577 -0.62642 -1.19247 +C 2.77256 1.43282 0.01958 +C 4.27118 1.74259 0.08867 +C 4.84860 1.36343 1.38423 +N 5.29132 1.07545 2.41871 +H 0.48900 0.03489 0.85351 +H 0.78604 -1.41953 -0.12631 +H 0.50211 0.12165 -0.92263 +H 2.91084 -0.57410 0.84040 +H 2.51075 -0.42506 -1.95871 +H 2.25575 1.88940 0.87299 +H 2.37884 1.90286 -0.89091 +H 4.41142 2.82049 -0.05616 +H 4.80970 1.24557 -0.72547 + +14 +-1450.11 +C 1.09220 -0.04362 0.54567 +C 2.52000 0.00000 0.00000 +O 2.45742 -0.54698 -1.32825 +C 3.55693 -1.15628 -1.85836 +C 4.77150 -1.34081 -1.32950 +C 3.00202 1.36117 0.00000 +N 3.38623 2.44616 0.00000 +H 1.04090 0.34281 1.56907 +H 0.71348 -1.07171 0.54196 +H 0.41007 0.54540 -0.07899 +H 3.12503 -0.63875 0.65354 +H 3.31752 -1.51141 -2.85837 +H 5.06258 -0.99921 -0.34338 +H 5.53319 -1.85617 -1.90579 + +18 +-1718.67 +C 0.75616 1.93130 0.57760 +C 2.16284 2.49582 0.50189 +O 3.05116 1.42642 0.17647 +C 4.37418 1.73386 0.02817 +C 4.98400 2.92479 0.11872 +C 6.45488 3.11225 -0.06506 +N 6.69374 3.98318 -1.20394 +H 0.03644 2.71005 0.84663 +H 0.70084 1.12626 1.31880 +H 0.46322 1.49789 -0.38515 +H 2.43458 2.92515 1.47240 +H 2.19792 3.27033 -0.27193 +H 4.91659 0.82086 -0.19854 +H 4.42403 3.82719 0.34325 +H 6.96939 2.15710 -0.21481 +H 6.87073 3.57197 0.83713 +H 6.35184 3.52132 -2.04571 +H 7.69766 4.09015 -1.33387 + +14 +-1459.88 +C 0.25970 -0.38507 0.35864 +C 1.72295 -0.21302 -0.00459 +O 1.86599 1.02714 -0.69795 +C 3.11875 1.37848 -1.11965 +C 4.27850 0.72291 -0.96923 +C 5.49604 1.24693 -1.48167 +N 6.49391 1.66646 -1.89694 +H 0.09617 -1.33186 0.88096 +H -0.36626 -0.36351 -0.53963 +H -0.07659 0.43545 1.00116 +H 2.03701 -1.04216 -0.64904 +H 2.32575 -0.20527 0.91076 +H 3.05307 2.33373 -1.63451 +H 4.34241 -0.22660 -0.45541 + +18 +-1720.81 +C 2.79976 1.92182 0.67535 +C 4.15323 1.56947 0.08562 +O 4.85501 2.78558 -0.16816 +C 6.12274 2.70775 -0.71175 +C 6.76224 1.57620 -1.05408 +C 6.77065 4.06284 -0.90063 +N 5.96316 4.92163 -1.76509 +H 2.22134 1.01835 0.88990 +H 2.22987 2.55008 -0.01687 +H 2.91894 2.49362 1.60103 +H 4.00570 1.01576 -0.84827 +H 4.71062 0.95477 0.80178 +H 6.33164 0.58993 -0.93419 +H 7.76170 1.61033 -1.47801 +H 7.77338 3.97198 -1.33187 +H 6.88631 4.54593 0.07705 +H 5.82478 4.43857 -2.65142 +H 5.03404 4.97640 -1.34465 + +14 +-1451.64 +C 0.95108 -0.07733 -1.15530 +C 1.96101 -0.19307 -0.02827 +O 1.61979 0.77149 0.97129 +C 2.44630 0.82004 2.08697 +C 2.18224 1.74406 3.02004 +C 3.55097 -0.07626 2.26377 +N 4.44251 -0.80755 2.39423 +H 1.16969 -0.79596 -1.95011 +H 0.95994 0.93241 -1.57892 +H -0.06308 -0.25832 -0.78399 +H 2.96465 0.00776 -0.42046 +H 1.91834 -1.20480 0.39138 +H 1.34791 2.42712 2.89673 +H 2.78218 1.84308 3.91936 + +20 +-1858.76 +C 3.22443 0.38000 -2.95464 +C 4.00854 0.39700 -1.65667 +O 4.75629 1.60947 -1.60114 +C 5.38566 1.83890 -0.32828 +C 6.57415 0.90113 -0.13205 +C 5.86676 3.30562 -0.30644 +N 4.73777 4.23742 -0.41439 +H 2.65380 -0.54749 -3.05325 +H 3.89630 0.47581 -3.81388 +H 2.53144 1.22659 -2.99583 +H 4.68701 -0.46134 -1.63275 +H 3.31845 0.33694 -0.80786 +H 4.65480 1.69000 0.47701 +H 7.24910 0.93996 -0.99352 +H 6.24377 -0.13715 -0.03329 +H 7.13743 1.15737 0.77034 +H 6.53829 3.48481 -1.15444 +H 6.41424 3.51930 0.61734 +H 4.17264 3.93207 -1.21122 +H 5.09077 5.16183 -0.65621 + +16 +-1593.91 +C 1.33567 -0.69800 0.65088 +C 2.49804 -0.03007 -0.05764 +O 3.65727 -0.15995 0.76452 +C 4.82150 0.46624 0.19820 +C 5.85115 0.58262 1.31671 +C 5.38484 -0.31285 -0.92454 +N 5.82365 -0.90413 -1.82309 +H 0.42034 -0.62023 0.05757 +H 1.16362 -0.23660 1.62879 +H 1.55137 -1.75621 0.83114 +H 2.27453 1.03057 -0.21674 +H 2.66348 -0.51244 -1.02664 +H 4.55944 1.47698 -0.13689 +H 6.11146 -0.40377 1.71924 +H 5.44513 1.16546 2.15063 +H 6.77091 1.06517 0.96898 + +20 +-1859.97 +C 1.66840 1.50157 -0.91402 +C 3.07316 1.12477 -0.48867 +O 3.78921 2.32003 -0.18708 +C 5.12640 2.04015 0.24263 +C 5.83782 3.36742 0.57386 +C 7.26882 3.12128 1.03725 +N 5.84344 4.27284 -0.58712 +H 1.08191 0.61086 -1.15694 +H 1.69286 2.15862 -1.79021 +H 1.15896 2.05320 -0.11660 +H 3.57683 0.58821 -1.30004 +H 3.03369 0.48267 0.39737 +H 5.65870 1.50612 -0.55423 +H 5.09427 1.40383 1.13519 +H 5.28243 3.87308 1.37259 +H 7.86412 2.62799 0.26106 +H 7.28129 2.48328 1.92719 +H 7.76436 4.06288 1.29692 +H 4.86915 4.35874 -0.89297 +H 6.31773 3.81961 -1.36687 + +15 +-1470.45 +C 2.08390 -0.14258 -0.07251 +C 0.82874 -0.91352 0.21200 +C -0.40132 -1.39292 -0.46428 +C -1.54484 -0.43769 -0.09847 +N -1.40605 0.74957 0.44164 +N -0.13307 1.17452 0.77473 +C 0.81223 0.58399 -0.16226 +H 2.61552 -0.37224 -0.98894 +H 2.74052 0.08919 0.75859 +H 0.76088 -1.19953 1.26381 +H -0.67357 -2.39551 -0.11903 +H -0.30215 -1.42717 -1.55443 +H -2.56209 -0.76724 -0.36587 +H -0.09566 2.19590 0.79561 +H 0.62331 0.90506 -1.18978 + +16 +-1595.71 +C 0.94754 -0.07748 0.07480 +C 2.46108 -0.13379 0.03764 +O 2.96166 1.20207 0.01100 +C 4.38977 1.23191 -0.03080 +C 4.84329 2.68440 -0.05284 +C 6.30491 2.76826 -0.09916 +N 7.46355 2.82230 -0.13617 +H 0.52037 -1.08415 0.09667 +H 0.55963 0.45213 -0.80141 +H 0.60336 0.47172 0.95742 +H 2.79281 -0.67007 -0.85817 +H 2.83752 -0.65116 0.92698 +H 4.73872 0.70706 -0.92930 +H 4.79134 0.71807 0.85134 +H 4.45939 3.20499 0.83220 +H 4.40457 3.19597 -0.91716 + +20 +-1851.51 +C 1.95906 3.08899 -1.81604 +C 2.81168 1.94087 -1.31419 +O 3.93287 2.47929 -0.61624 +C 4.75914 1.44007 -0.07644 +C 5.95238 2.06760 0.65635 +N 5.49820 2.82842 1.82938 +C 6.60433 3.53507 2.45681 +H 1.09334 2.71757 -2.37145 +H 2.54201 3.74743 -2.46806 +H 1.60568 3.69992 -0.97912 +H 3.16107 1.33876 -2.16055 +H 2.22296 1.30758 -0.64142 +H 5.12812 0.81324 -0.89589 +H 4.17285 0.81817 0.60934 +H 6.48027 2.73564 -0.03535 +H 6.63805 1.27396 0.97288 +H 4.79682 3.49972 1.50523 +H 7.07360 4.24533 1.76867 +H 7.36329 2.83435 2.81990 +H 6.23592 4.09706 3.32043 + +15 +-1487.25 +C 3.24651 -1.35519 0.75264 +C 2.64321 -0.18935 0.01730 +O 1.51122 -0.26047 -0.46647 +C 3.38440 1.09304 -0.10383 +C 4.71294 1.29740 -0.09079 +N 5.66312 0.31806 -0.05541 +N 5.21859 2.56891 -0.14459 +H 3.90133 -1.01695 1.55986 +H 3.79264 -1.99406 0.05495 +H 2.44228 -1.93707 1.21371 +H 2.71100 1.93844 -0.21510 +H 5.37237 -0.53611 -0.52261 +H 6.52223 0.65695 -0.48347 +H 4.54227 3.29061 0.09239 +H 6.05184 2.65225 0.43242 + +15 +-1489.4 +C 3.30699 -0.79036 1.81431 +C 2.98397 -0.30524 0.42534 +O 2.31772 -0.98954 -0.35279 +C 3.45677 1.07406 0.04069 +C 4.95344 1.22674 0.10526 +N 5.50959 2.10252 0.98480 +N 5.74369 0.55207 -0.66292 +H 4.38932 -0.83314 1.95682 +H 2.89866 -1.79568 1.95470 +H 2.85428 -0.12047 2.54990 +H 2.96718 1.80223 0.69562 +H 3.13675 1.28208 -0.98682 +H 4.99964 2.95535 1.18172 +H 6.49161 2.26664 0.77853 +H 5.21271 -0.06973 -1.28693 + +17 +-1586.91 +C 1.99205 -0.40773 1.27395 +C 2.36955 0.13743 -0.09607 +O 1.24027 0.11710 -0.95786 +C 2.98739 1.53722 0.04018 +C 2.04822 2.71480 0.19838 +N 4.28868 1.62934 0.01617 +N 4.80525 2.87388 0.11076 +H 2.85659 -0.43094 1.94497 +H 1.58719 -1.42134 1.18421 +H 1.21400 0.20350 1.74452 +H 3.12245 -0.52072 -0.54434 +H 0.47054 0.45050 -0.46774 +H 1.05978 2.38093 0.52296 +H 1.95014 3.22499 -0.76389 +H 2.42455 3.41567 0.94831 +H 5.82215 2.80969 0.20779 +H 4.66004 3.39294 -0.75927 + +17 +-1585.99 +C 3.98570 -1.23920 -1.07862 +C 3.25835 -0.41909 -0.02079 +O 3.70797 -0.80097 1.27666 +C 3.38697 1.09032 -0.21940 +C 4.78646 1.64173 -0.09586 +N 5.70994 1.01478 0.56465 +N 6.88212 1.68275 0.59990 +H 3.62282 -0.99954 -2.08294 +H 3.83034 -2.30876 -0.89900 +H 5.06789 -1.07696 -1.04949 +H 2.19406 -0.67724 -0.06667 +H 4.63292 -0.48219 1.34983 +H 2.78481 1.62010 0.52801 +H 3.00794 1.37423 -1.20783 +H 4.96227 2.63607 -0.54597 +H 7.61217 1.07590 0.98513 +H 6.83542 2.47298 1.24915 + +17 +-1617.55 +C 4.54845 -1.34650 -0.56584 +C 3.35868 -0.48505 -0.16215 +O 2.89057 -0.87955 1.12796 +C 3.64648 1.01742 -0.18896 +C 4.74539 1.40733 0.77591 +N 5.96400 1.78094 0.30445 +N 4.55354 1.39190 2.05463 +H 4.91545 -1.07663 -1.56043 +H 4.26072 -2.40372 -0.57571 +H 5.37208 -1.25902 0.15058 +H 2.53815 -0.68254 -0.86124 +H 3.67198 -0.96571 1.70750 +H 2.74625 1.57118 0.10380 +H 3.92125 1.33254 -1.20179 +H 5.98795 2.26864 -0.58279 +H 6.52524 2.22878 1.02359 +H 3.58348 1.10853 2.25562 + +15 +-1445.52 +C 0.93714 0.02437 0.11711 +C 2.41761 0.23674 0.00199 +O 3.23236 -0.85279 -0.09686 +C 2.74063 -2.16031 -0.18732 +C 3.40731 -3.19056 0.33467 +N 2.89237 1.44938 -0.01183 +N 4.24133 1.55960 -0.08558 +H 0.44122 0.97531 0.33684 +H 0.71257 -0.66751 0.93293 +H 0.53863 -0.35485 -0.82741 +H 1.82504 -2.26084 -0.75140 +H 4.34059 -3.03798 0.86734 +H 3.03559 -4.20460 0.23709 +H 4.51102 2.46767 -0.46379 +H 4.66995 0.82845 -0.65667 + +17 +-1589.29 +C 1.44036 0.06865 0.07102 +C 2.48060 1.17098 0.12469 +O 3.77696 0.56602 0.00478 +C 4.84202 1.41159 0.02536 +C 6.13472 0.65370 -0.07267 +N 4.70085 2.70182 0.11762 +N 5.84357 3.42815 0.11286 +H 0.43115 0.47956 0.16556 +H 1.60423 -0.65623 0.87554 +H 1.51092 -0.48206 -0.87281 +H 2.40764 1.70054 1.08076 +H 2.31889 1.86969 -0.70325 +H 5.95016 -0.42343 -0.12401 +H 6.74888 0.85564 0.80945 +H 6.67216 0.95456 -0.97629 +H 5.62449 4.39973 0.34814 +H 6.24067 3.47175 -0.82929 + +17 +-1574.14 +C 0.76154 2.10691 0.19307 +C 2.18476 2.09606 0.71550 +O 3.03418 1.57755 -0.30738 +C 4.40022 1.54819 0.08939 +C 5.03225 2.91296 -0.05620 +N 5.46928 3.55789 0.98040 +N 5.99523 4.76389 0.66854 +H 0.07067 2.48179 0.95301 +H 0.45128 1.09998 -0.10269 +H 0.68434 2.73972 -0.69718 +H 2.24863 1.46037 1.60569 +H 2.48778 3.11535 0.97919 +H 4.92647 0.87313 -0.59352 +H 4.51021 1.16599 1.10940 +H 5.08865 3.32089 -1.08162 +H 6.41804 5.17609 1.50448 +H 5.26625 5.42540 0.38746 + +16 +-1645.86 +C 0.64876 -0.04820 0.20262 +N 1.97992 0.50003 -0.01392 +C 0.83138 1.39918 -0.19309 +C 0.62085 2.52978 0.79261 +C 0.26659 3.70908 -0.07142 +C 0.17918 3.36649 -1.36762 +C 0.46073 1.90491 -1.57295 +H 0.39664 -0.27803 1.23028 +H 0.29390 -0.75946 -0.53298 +H 2.36015 0.21238 -0.91660 +H 1.52424 2.73880 1.37281 +H -0.20529 2.30780 1.47706 +H 0.11476 4.70626 0.31726 +H -0.05398 4.04922 -2.17156 +H -0.43622 1.40219 -1.94824 +H 1.27674 1.77188 -2.29070 + +17 +-1608.5 +C 2.24408 3.48552 -1.75909 +C 3.15971 2.51476 -1.04030 +O 4.43301 3.13302 -0.87495 +C 5.33362 2.28473 -0.16572 +C 6.69991 2.96790 -0.07464 +N 6.75453 4.32998 -0.07034 +N 7.80440 2.29617 0.00269 +H 1.25911 3.04053 -1.92967 +H 2.67165 3.77927 -2.72406 +H 2.11950 4.40320 -1.17356 +H 3.26920 1.60026 -1.63285 +H 2.73806 2.26126 -0.06174 +H 5.44458 1.32749 -0.68676 +H 4.96894 2.11538 0.85318 +H 5.97560 4.76764 -0.55599 +H 7.66648 4.68334 -0.33455 +H 7.61665 1.28867 -0.00299 + +14 +-1384.91 +C 1.52329 -0.34238 -1.05028 +C 1.83190 0.48139 0.16430 +O 1.24653 0.37380 1.23373 +C 2.93168 1.51254 0.02090 +C 2.71544 2.83006 0.71298 +N 3.98743 1.18281 -0.66430 +O 4.91940 2.22692 -0.68615 +H 1.30949 0.31402 -1.89760 +H 0.63922 -0.95626 -0.85641 +H 2.36444 -1.00107 -1.28010 +H 1.68224 2.92932 1.05434 +H 2.92515 3.65222 0.02363 +H 3.38389 2.89880 1.57529 +H 5.66513 1.83873 -1.18238 + +14 +-1380.87 +C 1.11767 -0.55085 0.44436 +C 2.53461 -0.67687 -0.04816 +O 2.92774 -1.70408 -0.60132 +C 3.41280 0.53968 0.09091 +C 4.86401 0.19324 0.21455 +N 5.53557 0.55367 1.26038 +O 6.85716 0.11504 1.11767 +H 1.11832 -0.22652 1.48742 +H 0.61965 -1.52216 0.38402 +H 0.57876 0.16928 -0.17483 +H 3.10323 1.11162 0.97171 +H 3.27555 1.16023 -0.80004 +H 5.32855 -0.36136 -0.61971 +H 7.26591 0.39818 1.95734 + +14 +-1435.81 +C 2.47555 -1.69830 0.19839 +C 2.63996 -0.47177 -0.66013 +O 2.26744 -0.45389 -1.83442 +C 3.28740 0.73277 -0.03545 +C 4.78375 0.68904 -0.14471 +N 5.36133 1.73474 -0.80275 +O 5.46642 -0.20729 0.33810 +H 3.44964 -2.04896 0.54514 +H 2.00261 -2.49318 -0.38497 +H 1.83393 -1.46167 1.05174 +H 3.01233 0.79409 1.02202 +H 2.88355 1.62971 -0.51646 +H 4.83221 2.34292 -1.41408 +H 6.36175 1.68148 -0.95204 + +16 +-1511.09 +C 1.03005 -0.14864 -0.13505 +C 2.53043 0.04248 0.03589 +O 3.23365 -0.74139 -0.91651 +C 2.88976 1.53182 -0.03753 +C 2.92348 2.19930 -1.39361 +N 3.13231 2.16064 1.07707 +O 3.44305 3.50577 0.84936 +H 0.46869 0.42572 0.60859 +H 0.76584 -1.20678 -0.03730 +H 0.69949 0.16931 -1.12990 +H 2.82262 -0.32554 1.02616 +H 2.81532 -0.62663 -1.78565 +H 2.53778 1.53565 -2.17027 +H 3.95538 2.46559 -1.63821 +H 2.30570 3.10154 -1.38129 +H 3.63541 3.83135 1.74879 + +16 +-1508.17 +C 0.93354 -0.39839 0.09597 +C 2.42171 -0.09148 -0.01236 +O 2.99835 -0.96637 -0.98384 +C 2.66601 1.35709 -0.42090 +C 4.13107 1.67184 -0.29995 +N 4.54494 2.60667 0.49390 +O 5.93844 2.69119 0.39551 +H 0.45137 0.22640 0.85343 +H 0.77952 -1.45030 0.35979 +H 0.42827 -0.23829 -0.86308 +H 2.90770 -0.30627 0.94599 +H 2.46210 -0.92149 -1.79455 +H 2.09703 2.04506 0.21368 +H 2.38453 1.52012 -1.46681 +H 4.82838 1.08408 -0.92356 +H 6.15097 3.40588 1.02435 + +16 +-1564.47 +C 1.23605 -1.10558 0.28134 +C 2.26779 -0.30354 -0.50250 +O 2.39077 -0.86750 -1.81334 +C 1.86928 1.16582 -0.61129 +C 3.02426 2.02854 -1.07002 +N 3.59143 1.66443 -2.25411 +O 3.39637 3.02828 -0.46647 +H 1.13943 -0.73746 1.30783 +H 1.51888 -2.16387 0.31442 +H 0.25181 -1.05812 -0.20002 +H 3.24483 -0.39977 -0.01647 +H 1.49412 -1.05884 -2.14520 +H 1.54970 1.54487 0.36713 +H 1.04453 1.30480 -1.31969 +H 3.46473 0.71411 -2.59549 +H 4.41478 2.17084 -2.55024 + +14 +-1362.61 +C 0.84953 0.34816 0.73945 +C 1.80022 1.32330 0.10909 +O 2.38844 0.99007 -1.07319 +C 2.00405 -0.14332 -1.79757 +C 2.89522 -0.89230 -2.44937 +N 2.04690 2.45124 0.70629 +O 2.95847 3.22163 -0.03010 +H 0.59470 0.67857 1.75165 +H 1.31069 -0.64013 0.81558 +H -0.07467 0.29501 0.15818 +H 0.93697 -0.30840 -1.82814 +H 3.95355 -0.65523 -2.41273 +H 2.58304 -1.74734 -3.03802 +H 3.05578 4.01897 0.52173 + +16 +-1511.72 +C 1.62833 -0.73335 0.29687 +C 3.05406 -0.41768 -0.11190 +O 3.38014 0.89046 0.38174 +C 4.62641 1.35192 0.09697 +C 4.84048 2.72803 0.65363 +N 5.48557 0.66146 -0.58660 +O 6.68431 1.36721 -0.75117 +H 1.33134 -1.72442 -0.05710 +H 0.93661 0.01046 -0.11222 +H 1.52333 -0.70035 1.38631 +H 3.13591 -0.43231 -1.20439 +H 3.73549 -1.15678 0.32366 +H 3.99644 3.02890 1.28111 +H 4.93760 3.44160 -0.16889 +H 5.74579 2.74448 1.26638 +H 7.22660 0.74154 -1.26710 + +16 +-1497.98 +C 1.31913 -0.71950 0.49665 +C 2.80468 -0.62075 0.21106 +O 3.18119 0.75559 0.26262 +C 4.55563 0.95370 -0.04211 +C 5.44636 0.54177 1.10545 +N 6.30070 -0.42281 0.97597 +O 6.97591 -0.59280 2.18995 +H 0.98788 -1.76120 0.48042 +H 0.74597 -0.15486 -0.24642 +H 1.08499 -0.28840 1.47498 +H 3.01956 -1.02854 -0.78310 +H 3.36088 -1.19097 0.96221 +H 4.70458 2.02657 -0.19731 +H 4.83229 0.43177 -0.96409 +H 5.32379 1.09405 2.05368 +H 7.57882 -1.33445 1.99438 + +17 +-1633.76 +C 1.27755 0.20111 0.21614 +C 1.17332 -0.01538 1.69676 +C 0.75588 -1.35455 2.25042 +N 2.13543 -0.88773 2.37316 +C 2.43639 1.08542 -0.13638 +C 2.33534 2.06831 -1.27411 +N 2.35469 2.52584 0.11205 +H 1.39744 -0.75360 -0.30992 +H 0.33381 0.63408 -0.13789 +H 0.87272 0.88237 2.22658 +H 0.60376 -2.18177 1.57160 +H 0.17052 -1.38027 3.16050 +H 2.32401 -0.53557 3.31514 +H 3.39296 0.61088 0.05452 +H 1.39025 2.18300 -1.79073 +H 3.21920 2.27062 -1.86566 +H 3.27576 2.88949 0.36814 + +16 +-1554.79 +C 2.32475 -1.13336 0.77667 +C 3.78306 -0.91422 0.42615 +O 3.97099 0.46641 0.12223 +C 5.32515 0.73787 -0.24569 +C 5.55529 2.22396 -0.52094 +N 4.45814 3.01830 -0.35600 +O 6.63815 2.68806 -0.86214 +H 2.13694 -2.18110 1.02751 +H 1.68043 -0.84996 -0.06209 +H 2.03395 -0.50809 1.62722 +H 4.05350 -1.52609 -0.44151 +H 4.41592 -1.19421 1.27553 +H 5.57229 0.18602 -1.15876 +H 5.99484 0.44302 0.56922 +H 3.57658 2.59730 -0.08404 +H 4.52768 4.01116 -0.52299 + +16 +-1580.87 +C 3.20538 -1.82455 0.71278 +C 2.87152 -0.55243 -0.02861 +O 2.20162 -0.57657 -1.06376 +C 3.34353 0.75767 0.58433 +N 4.80800 0.74098 0.69193 +C 5.48153 1.52576 -0.33973 +C 5.36527 2.03451 1.07356 +H 4.28274 -2.00054 0.69083 +H 2.70157 -2.66794 0.23488 +H 2.85441 -1.74850 1.74457 +H 2.89073 0.84180 1.57849 +H 2.95410 1.58389 -0.02542 +H 4.89025 2.00080 -1.11306 +H 6.44402 1.15110 -0.66692 +H 6.24868 1.99977 1.69979 +H 4.68725 2.85375 1.27663 + +18 +-1712.31 +C 0.51236 -0.36066 -0.40030 +C 1.98314 -0.29240 -0.77911 +O 2.16525 0.79531 -1.68942 +C 2.87624 -0.09562 0.46187 +N 4.28887 0.00462 0.04850 +C 5.22036 -0.37473 1.10826 +C 4.96021 -1.28722 -0.06314 +H 0.31781 -1.19055 0.28429 +H -0.10482 -0.49243 -1.29444 +H 0.18522 0.57174 0.07393 +H 2.26155 -1.21374 -1.30417 +H 3.12861 0.95820 -1.69698 +H 2.69275 -0.90185 1.18396 +H 2.61391 0.85025 0.94994 +H 4.82675 -0.65312 2.07806 +H 6.15798 0.16670 1.13103 +H 5.72075 -1.35634 -0.83142 +H 4.38430 -2.18976 0.09726 + +18 +-1721.17 +C 0.93610 -0.17508 0.08299 +C 2.45615 -0.04680 -0.07290 +O 3.07665 -0.75759 1.00862 +C 2.95286 -0.68111 -1.40391 +N 2.64332 -2.11639 -1.51138 +C 2.85375 1.41582 -0.01702 +C 3.72731 1.98532 0.82479 +H 0.40203 0.28454 -0.75576 +H 0.59507 0.30507 1.00846 +H 0.63041 -1.22464 0.15780 +H 2.69852 -0.39702 1.82818 +H 4.04364 -0.57736 -1.46537 +H 2.51970 -0.16238 -2.26668 +H 2.94159 -2.54702 -0.63138 +H 3.22749 -2.52716 -2.23769 +H 2.37256 2.05636 -0.75594 +H 4.26581 1.41207 1.57378 +H 3.93951 3.04897 0.76838 + +16 +-1561. +C 0.98957 -0.01562 0.04115 +C 2.52000 0.00000 0.00000 +O 2.97423 -0.67176 1.17909 +C 3.01243 -0.78416 -1.25711 +N 4.47469 -0.88745 -1.41162 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +H 0.55155 0.47769 -0.83466 +H 0.61300 0.49217 0.93862 +H 0.60932 -1.04354 0.08626 +H 2.94976 -0.02787 1.90550 +H 2.61028 -0.31301 -2.16272 +H 2.62477 -1.80895 -1.21645 +H 4.88981 0.04060 -1.34974 +H 4.69474 -1.25566 -2.33404 +H 3.75864 3.48665 0.00276 + +18 +-1721.82 +C 3.15523 -1.07175 -0.95136 +C 2.58979 -0.10039 0.07743 +O 2.72210 -0.67573 1.38571 +C 3.22768 1.32379 0.03635 +N 2.57378 2.17300 1.04566 +C 4.73258 1.31264 0.22144 +C 5.44201 1.89453 1.20020 +H 3.07767 -0.66517 -1.96375 +H 2.60267 -2.01713 -0.91506 +H 4.19940 -1.32205 -0.74377 +H 1.51288 -0.00391 -0.10745 +H 3.66658 -0.62733 1.62221 +H 3.03098 1.76471 -0.94844 +H 2.52073 1.62348 1.90753 +H 1.59908 2.30383 0.77613 +H 5.29275 0.79144 -0.55307 +H 4.96585 2.46360 1.99343 +H 6.52527 1.83481 1.21571 + +16 +-1561.99 +C 0.95211 -0.11030 0.02646 +C 2.47626 -0.03724 -0.02079 +O 2.88585 -0.73213 -1.20826 +C 3.01964 1.42624 -0.00355 +N 2.54126 2.23145 1.12057 +C 4.49497 1.42654 0.03762 +C 5.69670 1.42967 0.07124 +H 0.55405 0.26629 0.97282 +H 0.61619 -1.14623 -0.09481 +H 0.50856 0.46176 -0.79589 +H 2.88280 -0.59948 0.82870 +H 2.68994 -0.16650 -1.97475 +H 2.71232 1.92223 -0.93270 +H 2.82663 1.78760 1.99240 +H 1.52541 2.26269 1.12601 +H 6.76119 1.43340 0.10198 + +20 +-1857.1 +C 1.24770 -0.77646 0.15695 +C 2.71928 -0.74335 -0.22656 +O 2.81753 -0.64253 -1.64958 +C 3.44903 0.45490 0.41850 +N 4.84317 0.58932 -0.06843 +C 5.38540 1.88801 0.34560 +C 5.70028 -0.48206 0.44877 +H 1.12346 -0.87016 1.23956 +H 0.74665 -1.62121 -0.32719 +H 0.73269 0.12934 -0.18006 +H 3.18181 -1.68960 0.07243 +H 3.71096 -0.27479 -1.80982 +H 3.41197 0.38385 1.51278 +H 2.90209 1.36229 0.12920 +H 4.79538 2.70660 -0.08274 +H 6.40868 2.01605 -0.02577 +H 5.39643 2.00285 1.43605 +H 5.39347 -1.45781 0.06054 +H 5.69418 -0.52449 1.54427 +H 6.73646 -0.33919 0.11822 + +15 +-1481.95 +C 1.29262 -1.48161 0.55753 +C 1.87201 -0.46418 -0.38932 +O 1.37533 -0.26759 -1.50056 +C 3.10832 0.28482 0.07102 +N 4.20190 -0.67238 0.28784 +C 4.91970 -0.87355 -0.75565 +N 5.98343 -1.71256 -0.75888 +H 1.23799 -1.06190 1.56603 +H 1.91440 -2.38053 0.55803 +H 0.27949 -1.74411 0.23918 +H 2.87852 0.79898 1.00978 +H 3.36284 1.05903 -0.66336 +H 4.74440 -0.39282 -1.73652 +H 6.03875 -2.30550 0.06173 +H 6.20698 -2.17958 -1.62874 + +19 +-1739.78 +C 0.85013 -0.19634 -0.05495 +C 2.35867 0.04565 -0.18831 +O 2.98522 -0.39040 1.03584 +C 2.97060 -0.76190 -1.36213 +N 2.77270 -2.20958 -1.22031 +C 2.68370 1.55232 -0.37206 +N 2.35436 2.33371 0.83167 +H 0.31341 0.13082 -0.95095 +H 0.43493 0.32928 0.81150 +H 0.63003 -1.25602 0.11453 +H 2.90508 0.38106 1.63557 +H 4.05188 -0.58205 -1.39363 +H 2.54648 -0.43530 -2.31752 +H 2.99056 -2.44294 -0.24623 +H 3.45987 -2.70161 -1.78792 +H 2.15837 1.96363 -1.24073 +H 3.75981 1.67264 -0.54202 +H 1.33973 2.38728 0.93335 +H 2.66250 3.29715 0.69148 + +16 +-1652.22 +C 0.39700 1.36259 0.79339 +N 1.31588 0.34472 0.18383 +C 0.43437 -0.39656 -0.75408 +C -0.46115 0.71639 -1.29060 +C -0.95551 1.09087 0.10135 +C -1.44572 -0.26497 0.56365 +C -0.57597 -1.16036 0.06530 +H 0.76282 2.36881 0.56029 +H 0.35302 1.24121 1.88101 +H 2.02254 0.83785 -0.36000 +H 0.95471 -0.98497 -1.51209 +H 0.08920 1.52112 -1.79252 +H -1.25594 0.35796 -1.95722 +H -1.69222 1.89323 0.14193 +H -2.26074 -0.45799 1.24248 +H -0.55702 -2.22157 0.25521 + +19 +-1740.29 +C 2.98307 -1.24389 -0.81585 +C 2.62713 -0.17376 0.20673 +O 3.00847 -0.63814 1.50829 +C 3.27113 1.21297 -0.08195 +N 2.87713 2.16182 0.99071 +C 4.81956 1.16875 -0.15942 +N 5.43407 0.77602 1.12208 +H 2.75998 -0.91213 -1.83381 +H 2.41095 -2.15655 -0.61573 +H 4.03786 -1.52918 -0.75343 +H 1.53594 -0.06107 0.22144 +H 3.97617 -0.47049 1.57706 +H 2.89127 1.59372 -1.03727 +H 3.01419 1.66271 1.87691 +H 1.86431 2.28800 0.94886 +H 5.19804 2.16022 -0.43556 +H 5.14662 0.47783 -0.94231 +H 5.20662 1.52153 1.78892 +H 6.44932 0.82591 1.01638 + +17 +-1608.25 +C 3.07205 -0.97845 -1.44163 +C 2.52312 -0.31335 -0.18539 +O 2.65251 -1.20986 0.91675 +C 3.19237 1.03802 0.12454 +N 4.62898 0.91082 0.31056 +C 5.26852 0.56511 1.45631 +N 4.75455 0.19296 2.56920 +H 2.97883 -0.32120 -2.31183 +H 2.52608 -1.90607 -1.64707 +H 4.12348 -1.25885 -1.32149 +H 1.45003 -0.13992 -0.32434 +H 3.60825 -1.32230 1.08895 +H 2.74410 1.47918 1.02232 +H 3.00758 1.73544 -0.70130 +H 5.20147 1.16709 -0.48748 +H 6.36670 0.60268 1.35500 +H 3.73054 0.20877 2.52048 + +14 +-1425.91 +C 1.10394 -0.40300 0.48116 +C 2.52387 -0.64354 0.04339 +O 2.94760 -1.78310 -0.16474 +C 3.37303 0.59396 -0.21944 +N 4.76696 0.28615 0.02822 +C 5.32870 0.51862 1.25588 +O 4.78590 1.10824 2.17802 +H 0.55857 0.10758 -0.31624 +H 1.09692 0.20279 1.39107 +H 0.61650 -1.35822 0.69435 +H 3.04711 1.41533 0.42455 +H 3.26161 0.87889 -1.26861 +H 5.19742 -0.42274 -0.55546 +H 6.34905 0.10908 1.32817 + +18 +-1668.68 +C 1.03832 -0.23542 0.17868 +C 2.51231 0.06006 -0.11794 +O 3.32865 -0.44908 0.96289 +C 2.98616 -0.62139 -1.42780 +N 2.83088 -2.08302 -1.38348 +C 2.74418 1.58249 -0.18754 +O 4.13495 1.87353 -0.31996 +H 0.39310 0.08956 -0.64298 +H 0.71558 0.27693 1.09207 +H 0.87229 -1.30299 0.35666 +H 2.86177 -0.26087 1.79609 +H 4.04987 -0.41364 -1.59043 +H 2.43010 -0.23118 -2.28651 +H 3.28048 -2.40711 -0.52317 +H 3.36089 -2.49510 -2.15010 +H 2.40833 2.06618 0.73569 +H 2.21208 2.03444 -1.03002 +H 4.59355 1.24381 0.27142 + +18 +-1669.35 +C 3.03191 -1.10383 -0.56722 +C 2.70127 0.07137 0.34403 +O 3.28156 -0.15156 1.63361 +C 3.18440 1.43260 -0.21008 +N 2.84596 2.53430 0.73202 +C 4.70411 1.48705 -0.45980 +O 5.06381 2.81344 -0.85728 +H 2.65259 -0.94029 -1.57978 +H 2.58319 -2.02250 -0.17460 +H 4.11015 -1.28612 -0.61239 +H 1.61335 0.11380 0.48447 +H 2.95805 -1.01123 1.95698 +H 2.66927 1.64962 -1.15308 +H 3.22289 2.25271 1.64517 +H 1.83549 2.53997 0.87378 +H 5.00445 0.80822 -1.26224 +H 5.27575 1.24016 0.44112 +H 4.48016 3.38545 -0.31395 + +16 +-1555.97 +C 1.00752 -1.29939 1.43638 +C 1.79512 -0.87653 0.20388 +O 1.08455 -1.36632 -0.93331 +C 1.93975 0.65657 0.13996 +N 3.08208 1.11800 -0.64258 +C 3.25289 0.82348 -1.96832 +O 2.54994 0.06832 -2.62277 +H 1.52201 -1.00803 2.35703 +H 0.86510 -2.38550 1.44598 +H 0.00790 -0.85085 1.43552 +H 2.77847 -1.35935 0.22148 +H 1.53423 -1.00012 -1.72796 +H 2.09181 1.06720 1.14391 +H 1.04393 1.11268 -0.29642 +H 3.66917 1.83946 -0.24449 +H 4.12932 1.34019 -2.39727 + +13 +-1301.04 +C 1.87423 3.07341 0.94493 +C 3.00243 2.66872 0.35941 +O 3.37110 1.32261 0.33398 +C 4.70355 1.04516 0.21288 +N 5.64927 1.92247 0.15813 +N 6.89260 1.30711 0.04321 +C 7.83530 2.18928 0.04382 +H 1.59461 4.12096 0.94535 +H 1.21474 2.36683 1.43648 +H 3.68392 3.33504 -0.15301 +H 4.85297 -0.04633 0.17717 +H 8.88512 1.86977 -0.03927 +H 7.64599 3.27357 0.12568 + +13 +-1317.18 +C 2.20124 -0.70821 1.65405 +C 2.03754 -0.36445 0.20401 +O 1.40247 -1.03821 -0.59698 +C 2.70161 0.88816 -0.29205 +N 3.35841 1.64874 0.52094 +N 3.88516 2.74442 -0.15465 +C 4.52973 3.51656 0.65415 +H 1.77722 0.08405 2.27604 +H 3.25944 -0.85277 1.88582 +H 1.66848 -1.63972 1.86724 +H 2.57952 1.08807 -1.36999 +H 5.00900 4.43129 0.27307 +H 4.63156 3.30933 1.73310 + +15 +-1451.24 +C 1.16080 -0.65391 -0.38263 +C 2.61849 -0.34775 -0.15695 +O 3.45625 -1.25189 -0.10105 +C 2.99402 1.12751 -0.10893 +N 4.34948 1.26813 0.43193 +N 4.90048 2.50020 0.33390 +C 6.11928 2.55470 0.76068 +H 0.88097 -0.35582 -1.39586 +H 0.55174 -0.11737 0.34905 +H 0.98559 -1.72624 -0.26057 +H 2.28525 1.65771 0.53431 +H 2.93536 1.52087 -1.12888 +H 4.93641 0.52017 0.04226 +H 6.66278 3.51157 0.72641 +H 6.66443 1.68760 1.17167 + +15 +-1445.16 +C 0.83823 -0.31563 -0.00320 +C 2.35324 -0.32020 0.10914 +O 2.90430 -0.98517 -1.01633 +C 2.86115 1.10537 0.21970 +N 3.24076 1.75433 -0.83557 +N 3.62430 3.04722 -0.49919 +C 4.01018 3.69673 -1.54553 +H 0.37588 0.18798 0.85140 +H 0.45453 -1.33936 -0.06056 +H 0.51481 0.19651 -0.91657 +H 2.66160 -0.85996 1.00904 +H 2.97912 -0.30932 -1.71764 +H 2.83962 1.56765 1.22241 +H 4.34846 4.73972 -1.44923 +H 4.02096 3.25768 -2.55735 + +16 +-1644.84 +C 0.86592 -1.23298 0.84240 +C 1.15429 -0.35654 -0.34099 +N 1.03677 1.11078 -0.28178 +C -0.18592 1.64613 0.32479 +C -1.42375 0.82214 0.11358 +C -1.36395 -0.48673 -0.18124 +C -0.09474 -1.20536 -0.32151 +H 1.47271 -2.12171 0.96954 +H 0.57101 -0.77527 1.77844 +H 1.94954 -0.69386 -1.00301 +H 1.84776 1.52728 0.17158 +H -0.03655 1.77157 1.40335 +H -0.35365 2.64431 -0.09269 +H -2.38467 1.31162 0.23402 +H -2.28319 -1.04975 -0.31712 +H -0.11922 -2.06668 -0.97944 + +17 +-1578.67 +C 1.09105 -0.82957 0.19942 +C 2.47864 -0.31231 0.54308 +O 3.42910 -1.31758 0.18217 +C 2.79324 1.00247 -0.19564 +N 4.11947 1.53141 0.17273 +N 5.19298 0.80013 -0.21407 +C 6.32272 1.36646 0.05628 +H 0.31740 -0.11082 0.48449 +H 0.89742 -1.77514 0.71697 +H 1.00340 -1.03450 -0.87296 +H 2.55264 -0.16184 1.62647 +H 4.25580 -0.81803 -0.00983 +H 2.03867 1.75838 0.04752 +H 2.76822 0.84710 -1.28072 +H 4.13145 1.72684 1.17816 +H 7.26276 0.85942 -0.21223 +H 6.41230 2.35272 0.54592 + +17 +-1579.2 +C 4.34119 -1.75058 1.39318 +C 4.86426 -0.41446 0.90258 +O 3.76769 0.51130 0.87166 +C 4.06656 1.76504 0.45789 +N 5.24429 2.13543 0.08110 +N 5.31595 3.43345 -0.30398 +C 6.64269 3.89170 -0.69980 +H 5.14586 -2.49088 1.43957 +H 3.55504 -2.12478 0.72897 +H 3.89628 -1.64939 2.38851 +H 5.28035 -0.52968 -0.10425 +H 5.63780 -0.04865 1.58632 +H 3.16814 2.40419 0.48828 +H 4.65741 3.64311 -1.05845 +H 7.35909 3.75963 0.11744 +H 6.60873 4.95637 -0.94907 +H 7.00060 3.34252 -1.57657 + +15 +-1447.75 +C 1.14494 -0.24973 -0.02265 +C 2.65895 -0.18680 -0.08053 +O 3.05739 1.17584 0.12841 +C 4.38996 1.41784 0.09969 +N 5.28425 0.51226 -0.10776 +N 6.56246 1.06423 -0.07951 +C 7.45287 0.15967 -0.31157 +H 0.79107 -1.27439 -0.16710 +H 0.70292 0.38895 -0.79478 +H 0.77977 0.11821 0.94208 +H 3.00479 -0.52815 -1.06248 +H 3.08477 -0.82028 0.70540 +H 4.59351 2.48635 0.27523 +H 8.51949 0.43131 -0.32423 +H 7.20251 -0.89761 -0.50372 + +17 +-1613.38 +C 2.54017 -1.20180 -0.21024 +C 3.89904 -0.54336 -0.07600 +O 3.70119 0.87728 0.00352 +C 4.75742 1.71477 0.08312 +N 5.98517 1.34136 0.11187 +N 4.33540 2.99973 0.11678 +C 5.21666 4.10248 -0.17153 +H 2.63864 -2.28826 -0.28434 +H 2.01895 -0.83213 -1.09928 +H 1.90873 -0.96174 0.65162 +H 4.51126 -0.78074 -0.95330 +H 4.39405 -0.89517 0.83528 +H 6.06792 0.32911 0.08460 +H 3.36753 3.11829 -0.15074 +H 6.08876 4.09554 0.49023 +H 4.68737 5.04758 -0.01885 +H 5.55636 4.06492 -1.21017 + +16 +-1496.89 +C 1.37990 -0.51400 0.17607 +C 2.75669 -0.08743 -0.29533 +O 3.16527 1.04478 0.48593 +C 4.36827 1.58143 0.17498 +N 5.13686 1.13707 -0.75764 +O 6.29164 1.93208 -0.80184 +C 7.13327 1.44548 -1.83963 +H 1.02533 -1.38096 -0.38801 +H 0.66165 0.30372 0.05627 +H 1.39849 -0.76790 1.24109 +H 2.71395 0.18790 -1.35545 +H 3.46757 -0.90917 -0.15258 +H 4.58968 2.44170 0.82637 +H 8.02554 2.07653 -1.88642 +H 6.61615 1.49482 -2.80310 +H 7.43977 0.41634 -1.62754 + +18 +-1671.44 +C 3.51503 -1.04061 1.23043 +C 2.81336 -0.31837 0.08672 +O 1.40210 -0.41380 0.32079 +C 3.17519 1.17148 -0.04639 +O 2.79361 1.85863 1.15969 +C 4.66471 1.43176 -0.32236 +N 4.91372 2.88119 -0.36727 +H 4.59661 -1.08793 1.07777 +H 3.13874 -2.06619 1.31637 +H 3.31499 -0.55592 2.19201 +H 3.02429 -0.83776 -0.85419 +H 1.21408 0.26127 1.00487 +H 2.56638 1.61040 -0.84703 +H 3.31632 2.68854 1.13681 +H 4.97410 0.96630 -1.26337 +H 5.28085 1.02724 0.48642 +H 4.44269 3.28027 -1.18120 +H 5.91047 3.04022 -0.52271 + +16 +-1552.43 +C 1.76688 2.87551 -1.39940 +C 3.23035 2.58334 -1.67167 +O 4.03508 3.71998 -1.32608 +C 4.44591 3.77987 -0.02672 +O 4.13535 2.98401 0.85235 +C 5.28427 5.03697 0.19583 +N 6.19776 4.86841 1.33776 +H 1.13921 2.03651 -1.71292 +H 1.44817 3.77518 -1.93603 +H 1.59450 3.06209 -0.33471 +H 3.37620 2.40187 -2.74150 +H 3.56482 1.68233 -1.14460 +H 4.59828 5.86884 0.38323 +H 5.87870 5.24668 -0.69806 +H 5.67840 4.43205 2.10386 +H 6.49871 5.78228 1.66930 + +14 +-1345.32 +C 2.75167 3.10301 -1.12676 +C 2.26307 1.97733 -0.59652 +O 2.92923 0.92095 -0.04465 +C 4.36083 0.95073 -0.04127 +O 4.89012 1.88275 0.90826 +N 6.29540 1.84792 0.84819 +C 6.76306 2.63176 1.75919 +H 2.07484 3.85149 -1.52773 +H 3.81138 3.32612 -1.17174 +H 1.19559 1.78559 -0.55130 +H 4.74673 1.15611 -1.04817 +H 4.69336 -0.05297 0.24533 +H 7.85144 2.74512 1.87961 +H 6.11969 3.20887 2.44447 + +14 +-1366.19 +C 1.66772 -1.74321 1.65521 +C 1.60945 -0.85960 0.43287 +O 0.67156 -0.93875 -0.36163 +C 2.69634 0.18428 0.29095 +O 3.96264 -0.45929 0.37090 +N 4.93787 0.50056 0.67670 +C 6.09472 -0.07028 0.66940 +H 2.62120 -2.27511 1.69096 +H 0.86223 -2.48199 1.61258 +H 1.54294 -1.13162 2.55228 +H 2.57087 0.92209 1.09144 +H 2.60393 0.67555 -0.68288 +H 6.99805 0.51571 0.89635 +H 6.23530 -1.14107 0.44218 + +16 +-1497.64 +C 0.49345 -0.52051 0.35025 +C 1.99272 -0.42724 0.12204 +O 2.29102 -1.10943 -1.10000 +C 2.46327 1.03041 0.04552 +O 3.89833 1.08672 0.03265 +N 4.37190 0.72897 -1.24155 +C 5.65368 0.87807 -1.25972 +H 0.20164 -0.03929 1.28861 +H 0.17597 -1.56857 0.38203 +H -0.05784 -0.05060 -0.47209 +H 2.52953 -0.95162 0.91997 +H 3.14992 -0.73626 -1.39644 +H 2.13224 1.58454 0.92985 +H 2.07358 1.53834 -0.84501 +H 6.21961 0.64733 -2.17586 +H 6.23023 1.23097 -0.38847 + +16 +-1645.38 +C 1.76370 -0.33246 0.39611 +N 0.74458 -1.36393 0.64246 +C -0.10625 -0.80147 -0.41955 +C -1.44859 -0.48053 0.08547 +C -1.49222 0.78463 0.52460 +C -0.18156 1.50051 0.39057 +C 0.71493 0.50662 -0.35902 +H 2.58794 -0.67804 -0.23913 +H 2.18366 0.12328 1.29723 +H 1.05320 -2.31893 0.47638 +H -0.07449 -1.33825 -1.37247 +H -2.27435 -1.17659 0.10191 +H -2.37133 1.24620 0.95272 +H 0.22434 1.75788 1.37414 +H -0.31235 2.41901 -0.19012 +H 1.05329 0.88798 -1.32929 + +16 +-1564.61 +C 4.28904 4.08368 -2.18337 +C 3.11382 3.67463 -1.31471 +O 3.45291 3.80398 0.07330 +C 4.08831 2.74057 0.62294 +O 4.39140 1.71202 0.03857 +N 4.35539 3.01421 1.92915 +C 5.15291 2.14172 2.74509 +H 4.02006 4.04633 -3.24277 +H 5.14838 3.42602 -2.01846 +H 4.61425 5.09971 -1.93653 +H 2.77445 2.65899 -1.54907 +H 2.26908 4.34599 -1.50105 +H 4.14550 3.95479 2.23208 +H 4.90063 1.09715 2.54387 +H 4.96536 2.37694 3.79506 +H 6.20702 2.31150 2.51038 + +16 +-1488.72 +C 3.57610 -1.96514 -1.12907 +C 4.05490 -1.06835 -0.00372 +O 4.08737 0.27392 -0.48154 +C 4.47369 1.18989 0.54466 +O 5.82590 0.98637 0.96082 +N 6.10844 1.84317 2.03854 +C 7.33284 1.65412 2.39870 +H 3.55197 -3.01010 -0.81004 +H 4.23302 -1.87506 -1.99947 +H 2.57322 -1.67131 -1.45390 +H 5.05782 -1.37802 0.31116 +H 3.37046 -1.14585 0.84893 +H 3.79077 1.09919 1.39820 +H 4.38315 2.19928 0.13044 +H 7.75526 2.23429 3.23313 +H 7.99838 0.92487 1.90681 + +16 +-1605.32 +C 3.26303 -1.10676 -0.81250 +C 2.54525 0.06981 -0.20846 +O 1.46399 -0.05029 0.36133 +N 3.18318 1.26740 -0.35118 +C 2.89402 2.53861 0.28298 +C 4.11854 3.07768 -0.46727 +C 4.53094 1.62452 -0.73793 +H 4.24244 -1.23135 -0.34347 +H 3.37893 -0.95928 -1.88942 +H 2.67885 -2.01586 -0.64422 +H 2.98780 2.50212 1.37188 +H 1.93678 2.97583 -0.00911 +H 3.87084 3.64453 -1.37202 +H 4.82007 3.65941 0.13693 +H 4.77595 1.39655 -1.77758 +H 5.29067 1.22049 -0.06298 + +16 +-1608.18 +C 3.00165 -1.66296 1.02643 +C 2.46030 -0.46127 0.29962 +O 1.28508 -0.37854 -0.04961 +N 3.33720 0.55808 0.03491 +C 4.71126 0.61521 0.40408 +C 5.76507 -0.07314 -0.41783 +C 5.67943 1.42397 -0.41639 +H 3.79152 -2.13562 0.43782 +H 2.19720 -2.39001 1.17166 +H 3.38368 -1.36925 2.00724 +H 2.91904 1.34741 -0.44437 +H 4.86078 0.64727 1.48119 +H 5.46002 -0.59682 -1.31663 +H 6.59297 -0.53658 0.10598 +H 6.45056 1.97621 0.10833 +H 5.32405 1.90846 -1.31827 + +16 +-1610.4 +C 0.78511 -1.34843 0.03713 +C 2.28701 -1.38584 0.12378 +O 2.88794 -2.33958 0.60652 +N 2.90502 -0.26030 -0.36794 +C 4.33165 -0.09912 -0.25359 +C 4.74782 0.93533 -1.24914 +C 5.27844 2.12523 -0.93726 +H 0.44284 -0.59117 -0.67401 +H 0.37415 -1.12471 1.02505 +H 0.42136 -2.32265 -0.30200 +H 2.34836 0.57048 -0.51728 +H 4.83658 -1.04908 -0.45584 +H 4.55703 0.19937 0.77575 +H 4.62023 0.67428 -2.29803 +H 5.44221 2.42698 0.09327 +H 5.57084 2.82401 -1.71629 + +14 +-1453.35 +C 1.27934 -0.56904 -0.14766 +C 2.77418 -0.39581 -0.14237 +O 3.54024 -1.32837 -0.36120 +N 3.19473 0.88570 0.11137 +C 4.59739 1.21625 0.07796 +C 4.78995 2.61456 0.47209 +C 4.94598 3.76154 0.79337 +H 0.76842 0.31284 0.24858 +H 1.01693 -1.42680 0.47763 +H 0.94334 -0.74233 -1.17332 +H 2.52311 1.64034 0.14122 +H 4.96513 1.04162 -0.93842 +H 5.13358 0.53858 0.75112 +H 5.08878 4.77763 1.07934 + +16 +-1549.57 +C 1.18526 -0.28752 0.62774 +C 2.50075 0.24940 0.07351 +O 2.54129 0.03182 -1.34380 +N 3.01110 -1.26705 -1.60652 +C 3.08086 -1.42418 -2.88434 +C 2.60197 1.73583 0.29364 +C 3.55004 2.33424 1.02775 +H 1.09387 -0.09414 1.70151 +H 1.11225 -1.36843 0.46592 +H 0.32608 0.16234 0.11660 +H 3.34558 -0.26265 0.55247 +H 3.43334 -2.37965 -3.30199 +H 2.80164 -0.63515 -3.60296 +H 1.84880 2.34914 -0.19587 +H 4.32978 1.76547 1.52515 +H 3.56755 3.41395 1.13807 + +14 +-1391.34 +C 1.05739 -0.06147 0.42395 +C 2.52000 0.00000 0.00000 +O 2.64653 -0.53874 -1.32469 +N 2.78363 -1.93661 -1.25697 +C 2.94917 -2.38939 -2.45211 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +H 0.91197 0.35892 1.42527 +H 0.69774 -1.09647 0.42908 +H 0.41812 0.48990 -0.27623 +H 3.12711 -0.59514 0.69438 +H 3.08116 -3.47011 -2.61752 +H 2.96862 -1.74001 -3.34348 +H 3.75686 3.48687 -0.00441 + +18 +-1699.78 +C 2.38177 1.06679 -1.38693 +C 3.28544 1.34919 -0.20376 +O 4.58720 1.67039 -0.69285 +N 5.41221 1.96288 0.40340 +C 6.58485 2.28191 -0.03587 +C 7.68615 2.65555 0.91525 +C 8.82396 1.65848 0.81315 +H 1.37139 0.81311 -1.05429 +H 2.77592 0.23837 -1.98460 +H 2.32781 1.93856 -2.04729 +H 3.34587 0.46665 0.44268 +H 2.89247 2.19303 0.37440 +H 6.82264 2.29519 -1.11459 +H 7.29906 2.68743 1.93882 +H 8.03986 3.65595 0.64627 +H 8.48291 0.64705 1.05744 +H 9.62959 1.92645 1.50341 +H 9.23570 1.63426 -0.20130 + +18 +-1704.91 +C 1.33621 3.49132 1.28237 +C 2.51050 2.56935 1.02190 +O 3.62049 3.35807 0.59545 +N 4.70022 2.50339 0.34001 +C 5.78341 3.17245 0.08484 +C 5.87604 4.67843 0.06609 +C 7.03118 2.40071 -0.26138 +H 0.47116 2.92859 1.64289 +H 1.05532 4.02305 0.36777 +H 1.59956 4.25122 2.02468 +H 2.25333 1.84207 0.24327 +H 2.77758 2.03419 1.94047 +H 5.26378 5.12244 0.85441 +H 5.54251 5.04427 -0.90842 +H 6.91223 4.98907 0.22565 +H 6.83381 1.32531 -0.26598 +H 7.80678 2.61886 0.47796 +H 7.38119 2.70502 -1.25144 + +16 +-1643.1 +C 0.85954 -1.29119 0.78665 +N 1.76533 -0.15273 0.52827 +C 0.73958 0.49489 -0.31277 +C -0.20436 1.46798 0.41312 +C -1.53090 0.75629 0.39324 +C -1.44654 -0.50816 -0.04247 +C -0.04455 -0.83344 -0.37722 +H 1.32185 -2.27361 0.65669 +H 0.40607 -1.25840 1.78486 +H 2.59494 -0.42465 0.00046 +H 1.10489 0.87098 -1.27533 +H 0.10614 1.67025 1.44371 +H -0.27321 2.41776 -0.12868 +H -2.44932 1.23072 0.71054 +H -2.27349 -1.19552 -0.13442 +H 0.08348 -1.39618 -1.30837 + +16 +-1558.56 +C 0.26791 -0.49777 0.64043 +C 1.55638 -0.92978 -0.03043 +O 2.64806 -0.29933 0.63880 +N 3.83678 -0.65651 -0.01509 +C 4.83071 -0.12331 0.61589 +C 6.22223 -0.31270 0.16466 +C 7.23180 0.24003 0.84568 +H -0.59562 -0.97553 0.17049 +H 0.14819 0.58845 0.57794 +H 0.28125 -0.75610 1.70387 +H 1.54878 -0.63196 -1.08518 +H 1.66920 -2.01779 0.03592 +H 4.68243 0.49559 1.51900 +H 6.37785 -0.90884 -0.72704 +H 7.07401 0.83572 1.73888 +H 8.25688 0.10166 0.51369 + +14 +-1396.15 +C 0.02578 0.11859 0.45347 +C 1.49697 -0.24400 0.46018 +O 2.22215 0.79293 -0.20052 +N 3.58294 0.44790 -0.20401 +C 4.23936 1.38072 -0.79595 +C 5.64778 1.11223 -0.84926 +C 6.82772 0.89142 -0.89699 +H -0.56822 -0.65135 0.95369 +H -0.33793 0.23452 -0.57287 +H -0.13788 1.07590 0.95926 +H 1.65228 -1.19232 -0.06622 +H 1.85552 -0.34088 1.49095 +H 3.82263 2.30147 -1.23168 +H 7.87228 0.68547 -0.93411 + +17 +-1629.05 +C 0.93318 2.36183 0.63290 +C 2.20827 1.56086 0.62214 +O 2.22879 0.37000 0.91728 +N 3.32238 2.27530 0.26490 +C 4.61551 1.63815 0.11394 +C 5.74181 2.67907 0.07055 +N 5.51837 3.67472 -0.98547 +H 1.11925 3.42360 0.45286 +H 0.45498 2.25649 1.61118 +H 0.26656 1.98250 -0.14645 +H 3.22623 3.18451 -0.17529 +H 4.58990 1.05711 -0.81577 +H 4.77259 0.93959 0.94304 +H 6.70335 2.18026 -0.08803 +H 5.78977 3.20392 1.03121 +H 5.54383 3.20847 -1.89300 +H 6.30214 4.32860 -0.98933 + +13 +-1360.84 +C 1.09629 -0.19299 0.22183 +C 2.49183 -0.22149 -0.33888 +O 2.85291 -1.05170 -1.16580 +N 3.32971 0.74013 0.16713 +C 4.72419 0.77363 -0.23515 +C 5.43098 1.93328 0.32812 +N 5.96386 2.85205 0.79570 +H 0.88395 0.75626 0.72158 +H 0.98266 -1.00865 0.94060 +H 0.37958 -0.31719 -0.59467 +H 3.02941 1.30670 0.95162 +H 4.76766 0.79051 -1.32959 +H 5.19115 -0.15859 0.10119 + +13 +-1299.28 +C 1.12040 -0.07941 0.60029 +C 2.52000 0.00000 0.00000 +O 2.47557 -0.49020 -1.35025 +N 2.61650 -1.88953 -1.34974 +C 2.62958 -2.30263 -2.57156 +C 3.00202 1.36117 0.00000 +N 3.38623 2.44616 0.00000 +H 1.10308 0.29958 1.62736 +H 0.76006 -1.11407 0.60795 +H 0.40284 0.49923 0.00773 +H 3.20643 -0.62151 0.58929 +H 2.73684 -3.37656 -2.78780 +H 2.53870 -1.62361 -3.43675 + +17 +-1569.61 +C 0.89795 1.59129 0.56899 +C 2.28694 1.30454 0.03548 +O 3.16841 2.33060 0.49077 +N 4.44913 2.07861 -0.02191 +C 5.25516 2.99137 0.41621 +C 6.71386 2.98719 0.03393 +N 6.99001 4.17150 -0.78198 +H 0.18847 0.82643 0.24154 +H 0.54751 2.56963 0.22505 +H 0.90405 1.62217 1.66387 +H 2.27344 1.29140 -1.05957 +H 2.63763 0.33334 0.40346 +H 4.91241 3.80677 1.07761 +H 6.95776 2.07716 -0.52193 +H 7.30951 3.02179 0.94972 +H 6.44123 4.10884 -1.64164 +H 7.96578 4.14879 -1.07531 + +13 +-1302.67 +C 0.39183 -1.00400 -0.11866 +C 1.79873 -0.50547 0.14194 +O 1.83553 0.90017 -0.11068 +N 3.13880 1.36216 0.13195 +C 3.17129 2.62903 -0.09445 +C 4.46077 3.22892 0.11945 +N 5.48654 3.75200 0.28102 +H 0.31871 -2.07966 0.06430 +H 0.09604 -0.80033 -1.15312 +H -0.32631 -0.48603 0.52560 +H 2.50701 -1.01440 -0.52119 +H 2.07853 -0.69674 1.18383 +H 2.32548 3.25155 -0.42240 + +17 +-1566.58 +C 4.84978 1.66666 -1.83055 +C 4.78958 1.60425 -0.31709 +O 5.87840 2.37607 0.20513 +N 5.78242 2.32225 1.60623 +C 6.81878 1.49388 2.19851 +C 5.45832 3.53541 2.16395 +N 4.96984 4.56488 1.56112 +H 4.04598 1.07497 -2.27838 +H 5.81176 1.29013 -2.19509 +H 4.76118 2.70212 -2.17730 +H 4.87966 0.56391 0.01442 +H 3.83596 2.01515 0.03302 +H 6.84509 0.51096 1.71742 +H 6.62553 1.33820 3.26497 +H 7.80098 1.96384 2.08447 +H 5.64127 3.57889 3.25072 +H 4.90559 4.30607 0.56812 + +17 +-1574.47 +C 6.46553 1.45848 3.06057 +C 6.87360 2.23432 1.82368 +O 5.76403 3.04074 1.41722 +N 6.14437 3.68383 0.23303 +C 6.08261 5.05655 0.31310 +C 5.93865 5.83715 -0.96804 +N 6.12311 5.71305 1.42772 +H 7.29056 0.83893 3.42341 +H 5.60800 0.81256 2.84370 +H 6.15609 2.14026 3.85989 +H 7.14540 1.53822 1.02167 +H 7.73123 2.87683 2.05340 +H 5.72601 3.27144 -0.59824 +H 4.88002 6.05161 -1.13526 +H 6.32654 5.26343 -1.81412 +H 6.48690 6.78162 -0.89584 +H 6.18894 5.00481 2.16897 + +16 +-1559.48 +C 0.98765 -0.41845 -0.11767 +C 2.46844 -0.66015 -0.00259 +O 2.94031 -1.78243 0.14991 +N 3.24409 0.47131 -0.05874 +C 4.69934 0.42385 -0.01363 +C 5.24775 0.08235 1.37627 +O 5.16447 -1.30923 1.66467 +H 0.75763 0.64049 -0.26267 +H 0.49922 -0.75964 0.79862 +H 0.60131 -0.97794 -0.97381 +H 2.79715 1.37742 -0.12273 +H 5.04898 1.41536 -0.31731 +H 5.03525 -0.31528 -0.74920 +H 4.71512 0.63182 2.15910 +H 6.30709 0.35251 1.42798 +H 4.36016 -1.66041 1.22272 + +17 +-1666.96 +C -1.20652 -0.70733 -0.56780 +N -1.26184 0.77956 -0.46435 +C -0.02208 1.09212 0.30216 +C 1.21599 0.71115 -0.54288 +N 1.26949 -0.77712 -0.44606 +C 0.01826 -1.09314 0.29616 +C -0.01134 -0.00279 1.35213 +H -1.10587 -1.02800 -1.60945 +H -2.12558 -1.13596 -0.15332 +H -2.07022 1.03317 0.10312 +H -0.00585 2.11550 0.68236 +H 2.12823 1.13741 -0.11080 +H 1.13369 1.03709 -1.58515 +H 2.06836 -1.03299 0.13323 +H -0.00547 -2.11849 0.67140 +H -0.91068 -0.02360 1.97841 +H 0.87662 0.01392 1.99371 + +21 +-2046.73 +C 2.72086 -1.40445 -0.55972 +C 2.02157 -0.10750 -0.15075 +C 0.96924 -0.37560 0.92570 +C 3.02062 0.96847 0.28261 +C 3.87681 0.65337 1.48699 +C 3.65194 1.80948 -0.80903 +C 2.61095 2.41470 0.08769 +H 3.48734 -1.21349 -1.31781 +H 2.00029 -2.11428 -0.97922 +H 3.20658 -1.89000 0.29289 +H 1.48458 0.25756 -1.03686 +H 1.40871 -0.83121 1.81890 +H 0.19953 -1.05780 0.54986 +H 0.47674 0.55322 1.23147 +H 4.55145 1.48190 1.72907 +H 4.49867 -0.22793 1.30540 +H 3.25885 0.47020 2.37068 +H 3.38088 1.61602 -1.84116 +H 4.67862 2.13652 -0.68717 +H 2.93398 3.15081 0.81555 +H 1.63738 2.62949 -0.33946 + +14 +-1443.74 +C 3.17904 -1.55743 0.26749 +C 2.55921 -0.24939 -0.14142 +O 1.41380 -0.18224 -0.58696 +N 3.29531 0.90420 -0.01595 +C 4.59182 1.07007 0.43605 +C 5.05756 2.50409 0.40737 +O 5.31901 0.17440 0.84965 +H 4.06198 -1.76420 -0.34286 +H 2.45693 -2.36276 0.10725 +H 3.43729 -1.53788 1.32937 +H 2.78056 1.71742 -0.32180 +H 4.37152 3.14644 -0.15121 +H 6.03785 2.55046 -0.07470 +H 5.13255 2.87440 1.43319 + +14 +-1426.35 +C 1.03015 -0.46886 -0.32515 +C 2.43637 -0.76740 0.11515 +O 2.77482 -1.85851 0.56095 +N 3.29273 0.29655 0.00416 +C 4.67645 0.19526 0.41295 +C 5.43395 1.43505 -0.00955 +O 4.90343 2.42029 -0.52098 +H 0.47625 -0.02903 0.50793 +H 0.54329 -1.39634 -0.63885 +H 1.02698 0.22223 -1.17282 +H 2.96547 1.19907 -0.32867 +H 5.13063 -0.68371 -0.05331 +H 4.72074 0.09771 1.50152 +H 6.51787 1.41644 0.19354 + +14 +-1361.93 +C 1.27016 -0.26082 0.45540 +C 2.72926 0.05810 0.17123 +O 2.96156 -0.13778 -1.22396 +N 4.34327 -0.22939 -1.45858 +C 4.53579 -0.37671 -2.72620 +C 3.07276 1.49364 0.52623 +O 2.33627 2.26137 1.14297 +H 1.02535 -0.11166 1.51194 +H 1.04577 -1.29881 0.18736 +H 0.60551 0.37219 -0.14372 +H 3.37201 -0.60825 0.75878 +H 5.56027 -0.46182 -3.11972 +H 3.71163 -0.41904 -3.45803 +H 4.09074 1.81432 0.24650 + +16 +-1498.91 +C 1.16086 -0.38974 0.46953 +C 2.55051 -0.24889 -0.11848 +O 3.08107 1.01539 0.28015 +N 4.46905 1.00471 0.08037 +C 4.94302 2.15565 0.44007 +C 6.42956 2.42347 0.39999 +O 7.14084 1.47036 -0.36411 +H 0.71367 -1.34749 0.19055 +H 0.51020 0.42007 0.12461 +H 1.19951 -0.32328 1.56188 +H 2.50932 -0.28910 -1.21228 +H 3.18989 -1.06121 0.24687 +H 4.29881 2.96134 0.83526 +H 6.80682 2.41908 1.42671 +H 6.59662 3.41694 -0.02531 +H 6.61648 0.64593 -0.31676 + +14 +-1368.78 +C 0.25055 -0.55217 0.08459 +C 1.73462 -0.24649 0.09196 +O 1.90643 1.16114 0.25615 +N 3.28001 1.44254 0.30225 +C 3.43026 2.71779 0.42741 +C 4.81016 3.28325 0.50471 +O 4.96562 4.49012 0.60353 +H 0.07311 -1.62348 -0.04579 +H -0.25155 -0.00946 -0.72333 +H -0.21415 -0.22863 1.02205 +H 2.18815 -0.56041 -0.85442 +H 2.22239 -0.77482 0.91841 +H 2.60857 3.44974 0.48370 +H 5.62516 2.54429 0.46738 + +16 +-1510.16 +C 0.85771 0.57839 -0.84634 +C 1.82017 -0.37024 -0.16033 +O 3.09606 0.27089 -0.07114 +N 3.99729 -0.61683 0.57513 +C 4.97211 -1.15141 -0.35124 +C 4.42180 -0.13284 1.79805 +O 5.46004 -0.43814 2.37367 +H -0.13762 0.13297 -0.92828 +H 1.21545 0.83032 -1.85021 +H 0.78044 1.51864 -0.29053 +H 1.91064 -1.29376 -0.74323 +H 1.45570 -0.61158 0.84455 +H 4.45191 -1.65675 -1.16918 +H 5.62554 -1.86028 0.16519 +H 5.57792 -0.33136 -0.74888 +H 3.67720 0.53705 2.26031 + +16 +-1519.2 +C 0.62278 0.79722 0.68876 +C 1.30349 -0.41963 0.09466 +O 2.66981 -0.42321 0.51578 +N 3.30796 -1.53892 -0.06693 +C 3.86081 -2.46474 0.77237 +C 3.33799 -2.50346 2.18300 +O 4.71436 -3.25226 0.36772 +H -0.43145 0.83406 0.40030 +H 1.11337 1.71618 0.35102 +H 0.69076 0.78288 1.78156 +H 1.25527 -0.37659 -0.99941 +H 0.80708 -1.33257 0.44212 +H 3.82148 -1.36555 -0.92440 +H 2.25344 -2.64049 2.17888 +H 3.59962 -1.58035 2.70654 +H 3.79097 -3.34545 2.71467 + +17 +-1572.65 +C 0.93137 0.94118 0.84755 +C 2.43274 0.79915 0.70105 +O 2.97699 2.07102 0.35640 +N 4.37408 1.95285 0.29585 +C 4.87587 3.10000 -0.01200 +N 6.20332 3.39763 -0.15882 +C 7.20789 2.36279 -0.22607 +H 0.47168 -0.01722 1.10563 +H 0.48516 1.30851 -0.08275 +H 0.68771 1.67083 1.62722 +H 2.66713 0.07748 -0.08903 +H 2.86924 0.45413 1.64494 +H 4.23475 3.98405 -0.18585 +H 6.41900 4.24656 -0.66908 +H 7.12988 1.68045 0.62604 +H 8.20416 2.81424 -0.20463 +H 7.10971 1.79013 -1.15317 + +16 +-1496.96 +C 0.85066 -0.12191 0.01962 +C 2.36177 -0.19987 -0.05849 +O 2.90106 1.07565 0.28643 +N 4.29518 1.02355 0.13268 +C 4.79266 2.14802 0.51271 +O 6.11509 2.43652 0.48911 +C 6.97049 1.40499 -0.01440 +H 0.39738 -1.08861 -0.21839 +H 0.46791 0.62887 -0.68011 +H 0.53004 0.18285 1.02083 +H 2.67061 -0.47004 -1.07394 +H 2.73655 -0.95278 0.64437 +H 4.21592 3.00258 0.90014 +H 8.00225 1.75485 0.06317 +H 6.74873 1.20956 -1.06858 +H 6.86915 0.49291 0.58224 + +15 +-1449.87 +C 2.52647 -1.03887 1.39157 +C 2.14025 -0.15744 0.23233 +O 1.07331 -0.29635 -0.36596 +N 3.01407 0.84165 -0.12926 +N 4.32259 0.88855 0.34433 +C 4.90082 2.18721 0.00406 +C 4.38642 1.91429 1.38654 +H 3.44086 -1.59182 1.16037 +H 1.72600 -1.76119 1.57853 +H 2.66419 -0.43696 2.29393 +H 2.76627 1.31320 -0.99319 +H 4.34899 2.87561 -0.62426 +H 5.97398 2.19532 -0.14511 +H 5.10895 1.73460 2.17312 +H 3.47044 2.39693 1.70642 + +13 +-1365.99 +C 2.58364 0.08046 0.68122 +N 1.69225 0.42789 -0.44183 +C 2.45080 1.50783 -0.69330 +C 2.52092 2.77920 -1.12359 +N 3.56448 3.32799 -0.36559 +C 3.97032 2.42548 0.62862 +C 3.30613 1.29063 0.32348 +H 3.09765 -0.87018 0.51477 +H 2.12182 0.08659 1.67169 +H 1.69161 -0.29925 -1.14943 +H 1.89104 3.40606 -1.74123 +H 3.81443 4.30791 -0.37428 +H 4.55149 2.75929 1.47620 + +15 +-1466.88 +C 3.19829 -1.13784 0.73544 +C 2.58713 0.16069 0.27205 +O 1.36464 0.26355 0.12951 +N 3.46240 1.22978 0.01243 +N 2.85762 2.44170 -0.42222 +C 4.83884 1.21380 0.13267 +C 5.65563 2.24392 -0.12355 +H 3.73548 -0.99076 1.67612 +H 3.86518 -1.53787 -0.03287 +H 2.40225 -1.86874 0.91003 +H 2.29052 2.77223 0.36269 +H 2.15652 2.17189 -1.12016 +H 5.28780 0.28225 0.46227 +H 5.28480 3.20660 -0.46023 +H 6.72861 2.14179 -0.00326 + +14 +-1384.44 +C 3.11370 -1.36880 -0.12988 +C 2.61953 0.05144 -0.19884 +O 1.43062 0.30965 -0.41205 +N 3.54918 1.05805 -0.01405 +O 3.01474 2.37049 -0.09201 +C 4.89609 0.98050 0.23073 +C 5.70616 2.03375 0.39439 +H 3.85911 -1.54741 -0.90958 +H 2.27500 -2.05277 -0.29320 +H 3.53663 -1.57385 0.85728 +H 2.06766 2.18558 -0.26776 +H 5.31963 -0.01686 0.29314 +H 5.33937 3.05404 0.34268 +H 6.76464 1.89510 0.58558 + +16 +-1553.3 +C 1.49200 2.45033 -1.03703 +C 2.92502 2.02604 -1.13594 +O 3.49493 1.75485 -2.18331 +O 3.48834 2.00332 0.10108 +C 4.86761 1.58926 0.14697 +C 5.80697 2.75049 -0.20233 +N 5.70423 3.83954 0.77321 +H 1.43362 3.46834 -0.64319 +H 0.94299 1.75707 -0.39425 +H 1.03859 2.43317 -2.03209 +H 5.03337 0.73742 -0.52404 +H 5.06372 1.23300 1.16472 +H 5.56729 3.15031 -1.19257 +H 6.84042 2.39085 -0.22180 +H 4.72997 4.13551 0.83574 +H 6.22912 4.64434 0.43381 + +16 +-1569.33 +C 0.79612 0.01784 0.01884 +N 2.24079 0.04117 0.18704 +C 3.01309 -0.81911 -0.69649 +C 2.55879 -1.40691 -1.98718 +O 2.53062 -0.34759 -2.96164 +C 2.56143 0.91709 -2.27514 +C 3.01291 0.66101 -0.87907 +H 0.37176 0.94524 0.41791 +H 0.37751 -0.80824 0.60348 +H 0.43130 -0.09153 -1.00637 +H 3.89493 -1.29060 -0.28427 +H 3.25333 -2.17311 -2.34412 +H 1.56331 -1.85673 -1.92173 +H 3.25957 1.57063 -2.80696 +H 1.56813 1.37339 -2.32322 +H 3.89482 1.21874 -0.59389 + +16 +-1555.1 +C 1.16668 -0.02444 -0.03220 +N 2.62157 -0.14242 -0.06382 +C 3.12894 -0.75142 -1.28133 +C 3.25304 0.74320 -1.05129 +C 4.55041 1.43124 -0.66628 +C 5.91870 1.01087 -1.14268 +O 5.21652 2.09336 -1.75836 +H 0.88002 0.80607 0.62117 +H 0.73495 -0.93962 0.38607 +H 0.70428 0.14475 -1.01242 +H 2.42551 -1.09955 -2.02778 +H 4.00906 -1.37075 -1.16322 +H 2.58277 1.37040 -1.63731 +H 4.51557 1.98126 0.27074 +H 6.01798 0.09289 -1.70606 +H 6.77046 1.25335 -0.52068 + +18 +-1710.63 +C 1.02125 -0.35087 -0.03763 +N 2.48017 -0.42932 -0.08471 +C 3.00297 -0.65264 -1.42986 +C 3.09810 0.70627 -0.77144 +C 4.42106 1.21635 -0.27065 +C 4.28207 1.86642 1.10427 +O 4.06087 0.87870 2.10727 +H 0.71539 0.28481 0.79971 +H 0.60844 -1.34981 0.13558 +H 0.56059 0.04940 -0.94881 +H 2.30364 -0.78567 -2.24666 +H 3.89188 -1.26950 -1.48969 +H 2.45223 1.50287 -1.12393 +H 4.79821 1.95527 -0.98612 +H 5.15248 0.40104 -0.21848 +H 3.45092 2.57851 1.13118 +H 5.20187 2.39828 1.36550 +H 3.43998 0.22633 1.71940 + +18 +-1708.01 +C 1.24337 -0.02920 -0.15262 +N 2.69967 0.02658 -0.12992 +C 3.33650 -0.54732 -1.30571 +C 3.33961 0.95859 -1.07970 +C 2.52418 1.82432 -2.00746 +C 4.61901 1.61007 -0.59671 +O 5.55523 1.68410 -1.66757 +H 0.82243 0.89834 0.24943 +H 0.91088 -0.84479 0.49828 +H 0.80251 -0.21084 -1.13889 +H 2.71505 -0.96104 -2.09111 +H 4.24605 -1.10638 -1.11667 +H 1.74382 1.26790 -2.53621 +H 3.16425 2.27274 -2.77521 +H 2.04910 2.63755 -1.44850 +H 5.08441 1.05634 0.22668 +H 4.42018 2.62727 -0.24398 +H 5.79739 0.76898 -1.88526 + +16 +-1581.83 +C 1.07241 0.09027 -0.18455 +N 2.51883 0.07743 0.01480 +C 3.22923 -0.72743 -0.97104 +C 3.25264 0.78479 -1.04009 +C 4.48209 1.50249 -0.61779 +C 4.37709 2.36910 0.60468 +O 5.51061 1.39539 -1.27703 +H 0.65043 0.99842 0.25825 +H 0.62426 -0.76768 0.32722 +H 0.76030 0.05409 -1.23555 +H 2.66036 -1.26863 -1.71715 +H 4.11867 -1.23800 -0.61927 +H 2.69767 1.25491 -1.84338 +H 3.45800 2.95996 0.56757 +H 5.22696 3.05679 0.63608 +H 4.38906 1.74661 1.50257 + +16 +-1577.09 +C 1.06585 -0.34310 -0.16092 +N 2.52531 -0.40807 -0.20221 +C 3.06304 -0.49723 -1.55685 +C 3.13322 0.79505 -0.77324 +C 4.42984 1.27087 -0.19590 +C 5.07835 2.37011 -0.99975 +O 4.60044 2.87205 -2.01261 +H 0.74800 0.21525 0.72538 +H 0.65754 -1.35524 -0.07985 +H 0.60959 0.13275 -1.03723 +H 2.37387 -0.55733 -2.39124 +H 3.95954 -1.09565 -1.66632 +H 2.47385 1.60994 -1.04961 +H 5.15760 0.45357 -0.11765 +H 4.25982 1.66592 0.81187 +H 6.04484 2.72697 -0.60379 + +15 +-1419.38 +C 1.04418 0.10305 -0.26093 +N 2.46000 -0.06205 0.05595 +C 3.18563 -0.84537 -0.93611 +C 3.34575 0.65628 -0.86702 +C 4.54410 1.23118 -0.23033 +N 5.60879 1.34693 -0.95333 +O 6.62332 1.91661 -0.17402 +H 0.66418 1.00907 0.22221 +H 0.47880 -0.74649 0.13573 +H 0.82629 0.17872 -1.33332 +H 2.64237 -1.26685 -1.77282 +H 3.99137 -1.46411 -0.55855 +H 2.89631 1.25530 -1.65046 +H 4.48771 1.54793 0.82579 +H 7.37483 1.94360 -0.79540 + +17 +-1627.1 +C 0.80512 1.03525 -0.53274 +N -0.38984 0.49427 0.10525 +C 0.76369 -0.38542 -0.03489 +C 1.52663 -0.85260 1.17710 +C 1.22472 -0.32135 2.59921 +N 1.56229 -1.66752 3.13124 +C 1.19921 -2.22685 1.80582 +H 0.74875 1.21530 -1.59886 +H 1.35585 1.77105 0.03984 +H -1.10776 0.27078 -0.58669 +H 0.70076 -1.17856 -0.77116 +H 2.60204 -0.77653 0.94548 +H 0.18331 -0.03664 2.78915 +H 1.87604 0.48426 2.95044 +H 2.55292 -1.76935 3.35273 +H 1.82585 -3.06006 1.47439 +H 0.14742 -2.52898 1.73411 + +15 +-1477.5 +C 1.09476 0.17913 -0.23937 +N 2.53211 0.30315 -0.01177 +C 3.32275 -0.64949 -0.78448 +C 3.25716 0.80251 -1.19717 +C 4.42179 1.68853 -0.93595 +N 4.43715 2.29843 0.28261 +O 5.29696 1.84923 -1.77402 +H 0.60671 1.13527 -0.02385 +H 0.67906 -0.56741 0.44528 +H 0.82125 -0.11423 -1.26034 +H 2.81080 -1.38164 -1.39686 +H 4.23123 -1.00693 -0.31352 +H 2.68686 1.05072 -2.08473 +H 3.76923 1.99259 0.98061 +H 5.25687 2.81897 0.55593 + +14 +-1406.56 +C 1.18565 0.14493 -0.13768 +N 2.64393 0.20710 -0.03671 +C 3.32189 -0.65979 -0.99765 +C 3.27252 0.83314 -1.22080 +C 4.46265 1.66958 -0.91974 +O 4.68546 1.82284 0.40807 +O 5.15037 2.16165 -1.79732 +H 0.75395 1.07882 0.23681 +H 0.81067 -0.67012 0.48987 +H 0.80891 -0.01467 -1.15544 +H 2.72601 -1.29665 -1.64152 +H 4.25725 -1.09940 -0.66955 +H 2.62809 1.21452 -2.00422 +H 3.99338 1.30014 0.87581 + +16 +-1571.53 +C 1.05589 0.02627 0.26796 +N 2.50178 0.00621 0.03138 +C 2.90381 -1.26484 -0.62466 +C 2.79906 -0.98841 -2.08918 +O 3.90350 -0.30923 -2.69872 +C 2.79091 0.48127 -2.26326 +C 2.89087 1.09326 -0.90399 +H 0.76246 0.96602 0.74915 +H 0.77215 -0.77818 0.95580 +H 0.46981 -0.08589 -0.65165 +H 2.28420 -2.11363 -0.31554 +H 3.94130 -1.49661 -0.35664 +H 2.14994 -1.62166 -2.66851 +H 2.13550 0.95448 -2.97346 +H 3.92548 1.39247 -0.69881 +H 2.26167 1.98412 -0.80072 + +18 +-1707.83 +C 1.09716 0.00771 0.01382 +N 2.55683 -0.00236 -0.00174 +C 3.09436 1.01767 0.93564 +C 4.13796 -0.02790 1.37172 +C 3.08427 -1.06608 0.90955 +C 3.60431 -2.28170 0.15346 +O 4.32656 -3.12581 1.04784 +H 0.71337 -0.86183 -0.53016 +H 0.72686 0.90161 -0.49911 +H 0.66553 -0.00672 1.02160 +H 2.42236 1.32962 1.74543 +H 3.50345 1.91023 0.45349 +H 5.06046 -0.00952 0.77925 +H 4.39146 -0.03892 2.43456 +H 2.40318 -1.35607 1.72381 +H 4.26630 -2.00798 -0.67537 +H 2.77222 -2.86482 -0.25377 +H 5.16523 -2.67616 1.24880 + +16 +-1573.47 +C 1.01200 -0.09189 0.13608 +N 2.46206 -0.07732 -0.03077 +C 3.06656 1.02953 0.75196 +C 4.16647 0.03690 1.19070 +C 3.10580 -1.04553 0.88739 +C 5.46167 0.02880 0.35520 +O 6.49854 0.63677 0.62880 +H 0.59803 -1.01163 -0.29089 +H 0.56662 0.74848 -0.40709 +H 0.68774 -0.02880 1.18177 +H 2.46816 1.41532 1.58752 +H 3.40411 1.87669 0.14682 +H 4.40744 0.10454 2.25956 +H 3.47671 -1.95236 0.39972 +H 2.52058 -1.34092 1.76804 +H 5.43107 -0.60085 -0.55007 + +16 +-1574.95 +C 1.01772 -0.05306 0.18688 +N 2.46429 0.01088 -0.00201 +C 3.05581 1.05285 0.87610 +C 4.18657 0.05817 1.19200 +C 3.14969 -1.03231 0.83161 +C 3.64384 -2.24533 -0.00209 +O 4.25424 -3.22393 0.43308 +H 0.61601 -0.93892 -0.31657 +H 0.54462 0.82300 -0.26952 +H 0.71023 -0.09373 1.23867 +H 2.46327 1.33468 1.75592 +H 3.36920 1.96309 0.35679 +H 5.04248 0.11920 0.50928 +H 4.54746 0.05789 2.22353 +H 2.57845 -1.36264 1.71176 +H 3.39965 -2.20146 -1.07732 + +14 +-1476.14 +C 0.98460 0.00628 -0.00864 +N 2.42936 -0.03105 -0.00159 +C 3.22868 1.08530 0.00444 +C 4.54108 0.66942 0.01135 +C 4.53090 -0.74432 0.00916 +C 3.21660 -1.16108 0.00063 +O 2.74311 -2.40225 -0.00461 +H 0.64198 1.04415 -0.00103 +H 0.62201 -0.50892 0.88446 +H 0.63156 -0.49308 -0.91443 +H 2.80595 2.08170 0.00352 +H 5.41069 1.31337 0.01732 +H 5.38978 -1.40171 0.01307 +H 1.77366 -2.39092 -0.01284 + +14 +-1486.36 +C 1.09558 -0.00606 -0.16539 +N 2.51510 -0.01108 0.07934 +C 3.26863 -1.14254 0.19560 +C 4.54265 -0.82067 0.42901 +C 4.71665 0.67271 0.48686 +C 3.28655 1.13734 0.24123 +O 2.91147 2.29848 0.19961 +H 0.72446 1.01749 -0.26633 +H 0.58746 -0.49003 0.67391 +H 0.88730 -0.55654 -1.08757 +H 2.83605 -2.12899 0.10179 +H 5.34865 -1.52684 0.56148 +H 5.05729 0.99877 1.47211 +H 5.37409 1.03139 -0.30820 + +14 +-1487.22 +C 1.13357 0.00014 0.17251 +N 2.55586 0.00493 -0.06399 +C 3.31811 -1.20588 -0.17728 +C 4.67496 -0.65838 -0.45231 +C 4.69443 0.67810 -0.50434 +C 3.31686 1.13487 -0.26259 +O 2.96925 2.29996 -0.25445 +H 0.75474 1.02135 0.26360 +H 0.92929 -0.54843 1.09579 +H 0.63909 -0.49570 -0.66711 +H 2.94197 -1.80958 -1.00756 +H 3.27878 -1.76188 0.76303 +H 5.54437 -1.28397 -0.59463 +H 5.51836 1.34371 -0.68602 + +16 +-1628.6 +C 1.11699 -0.01686 0.19339 +N 2.50128 0.00878 -0.21444 +C 3.29746 1.20416 -0.13276 +C 4.57761 0.81118 -0.84236 +C 4.71386 -0.67836 -0.54653 +C 3.28406 -1.12797 -0.36112 +O 2.91279 -2.28688 -0.29838 +H 0.69379 -1.01558 0.05601 +H 0.55755 0.70406 -0.40874 +H 1.05473 0.25666 1.25048 +H 3.47477 1.43484 0.92324 +H 2.79013 2.04153 -0.61947 +H 4.46375 0.95879 -1.92362 +H 5.44330 1.39262 -0.51328 +H 5.18843 -1.21255 -1.37323 +H 5.26222 -0.85295 0.38423 + +18 +-1782.09 +C -0.91368 0.00134 -1.15954 +C -0.59570 1.04461 -0.03908 +C -1.23261 -0.00154 0.92211 +C -0.59614 -1.04471 -0.04206 +C 0.90008 -1.21937 0.24928 +N 1.66223 -0.00041 -0.07370 +C 0.90039 1.21801 0.25268 +H -1.95735 0.00203 -1.49804 +H -0.26778 0.00258 -2.04159 +H -1.13545 1.99383 -0.10263 +H -0.87904 -0.00281 1.95707 +H -2.32992 -0.00124 0.93263 +H -1.13599 -1.99386 -0.10811 +H 1.05563 -1.48570 1.30101 +H 1.30173 -2.04508 -0.34873 +H 1.84733 0.00100 -1.07768 +H 1.30220 2.04515 -0.34296 +H 1.05594 1.48122 1.30511 + +14 +-1476.61 +C 0.99596 0.00628 -0.00807 +N 2.44053 -0.00271 -0.00036 +C 3.24449 1.10814 0.00345 +C 4.55654 0.68183 0.01077 +C 4.52347 -0.72306 0.01121 +O 5.58046 -1.54448 0.01730 +C 3.21508 -1.13620 0.00430 +H 0.63552 1.03803 0.00211 +H 0.64393 -0.52034 0.88250 +H 0.65412 -0.49955 -0.91452 +H 2.82827 2.10694 0.00068 +H 5.43432 1.31325 0.01523 +H 5.28097 -2.46863 0.01609 +H 2.76698 -2.11994 0.00227 + +18 +-1711.1 +C 1.08134 -0.00799 0.12804 +N 2.53215 0.01939 -0.01849 +C 3.13138 1.03835 0.88772 +C 4.26271 0.00369 1.18088 +C 4.76655 -0.03712 2.61043 +O 5.39908 0.05258 0.27811 +C 3.16362 -1.04211 0.81563 +H 0.67082 -0.87367 -0.40320 +H 0.64490 0.88848 -0.32584 +H 0.74273 -0.05850 1.16997 +H 2.53252 1.31734 1.76451 +H 3.45425 1.95264 0.38054 +H 3.94178 -0.07226 3.32990 +H 5.36807 0.84986 2.83582 +H 5.39211 -0.92042 2.77666 +H 4.97980 0.07657 -0.60298 +H 3.51354 -1.90844 0.24574 +H 2.57439 -1.40036 1.66999 + +18 +-1707.22 +C 1.02959 0.02250 0.11007 +N 2.48195 0.04994 -0.02494 +C 3.07890 1.00904 0.93515 +C 4.15775 -0.05682 1.24391 +C 5.43927 0.00074 0.42909 +O 6.25374 1.06681 0.90563 +C 3.09891 -1.06414 0.73510 +H 0.61740 -0.81210 -0.46772 +H 0.60005 0.94394 -0.29830 +H 0.68405 -0.08083 1.14607 +H 2.46104 1.26429 1.80598 +H 3.43829 1.93838 0.48315 +H 4.37878 -0.16488 2.31343 +H 5.25879 0.14570 -0.64116 +H 6.00668 -0.92728 0.55233 +H 5.87149 1.89336 0.56454 +H 3.47657 -1.88297 0.11502 +H 2.48716 -1.49303 1.53957 + +16 +-1604.52 +C 1.04641 0.00888 -0.02726 +N 2.49670 -0.02005 0.08628 +C 3.02170 1.07883 0.90585 +C 4.45812 0.67556 1.21498 +C 4.29847 -0.81157 1.32629 +O 5.12242 -1.55774 1.84022 +C 2.98380 -1.25589 0.72018 +H 0.69575 -0.82100 -0.65133 +H 0.71971 0.93478 -0.51362 +H 0.54847 -0.06020 0.94706 +H 2.45677 1.18348 1.84166 +H 2.98608 2.03489 0.37345 +H 5.13641 0.90411 0.38899 +H 4.81183 1.10850 2.15395 +H 3.14978 -2.03942 -0.02308 +H 2.33379 -1.60335 1.53156 + +18 +-1729.98 +C 1.09090 -0.00245 -0.07570 +N 2.53694 -0.02942 0.10153 +C 3.01423 1.07770 0.93257 +C 4.43883 0.65151 1.23362 +C 4.33743 -0.86020 1.41297 +O 5.43407 -1.50553 0.78020 +C 2.99280 -1.25111 0.78178 +H 0.76803 -0.83815 -0.70491 +H 0.78583 0.91844 -0.58356 +H 0.55174 -0.06129 0.87746 +H 2.44024 1.16900 1.86329 +H 2.98396 2.03443 0.40220 +H 5.10733 0.90906 0.40218 +H 4.82744 1.14143 2.13264 +H 4.35096 -1.12807 2.47575 +H 5.36598 -1.30448 -0.17210 +H 3.08695 -2.08109 0.07323 +H 2.29579 -1.54326 1.57860 + +13 +-1343.04 +C 1.01430 0.01991 0.04302 +N 2.42763 0.00625 -0.29024 +N 3.19773 1.10220 0.10231 +C 4.52612 0.70035 0.13924 +O 5.51835 1.39865 0.20148 +C 4.52258 -0.77720 0.04726 +C 3.24221 -1.09216 -0.19422 +H 0.60509 1.03292 -0.02695 +H 0.84945 -0.34953 1.06347 +H 0.45948 -0.61615 -0.65415 +H 2.97318 2.03744 -0.21803 +H 5.38733 -1.40436 0.16120 +H 2.82637 -2.08585 -0.29089 + +15 +-1472.6 +C 1.03177 -0.03153 0.12249 +N 2.48915 0.00150 0.03426 +C 3.05367 1.13775 0.77997 +C 4.41425 0.64883 1.26323 +C 4.20356 -0.83212 1.34738 +O 4.92069 -1.63685 1.91791 +N 3.08007 -1.12430 0.60423 +H 0.63728 -0.87381 -0.45656 +H 0.60239 0.88135 -0.30430 +H 0.67826 -0.13372 1.15506 +H 2.43987 1.39287 1.65439 +H 3.14172 2.02997 0.15224 +H 5.20340 0.85349 0.53343 +H 4.67253 1.06316 2.24058 +H 2.78450 -2.07907 0.43306 + +12 +-1257.89 +C 0.98891 0.00992 -0.01611 +N 2.40347 -0.05797 0.25305 +O 3.12348 1.12555 0.06301 +C 4.45132 0.76059 -0.02804 +O 5.40880 1.50427 -0.13169 +C 4.51039 -0.71748 -0.01457 +C 3.24525 -1.11504 0.10922 +H 0.62664 1.04148 0.04228 +H 0.44065 -0.57769 0.72663 +H 0.75419 -0.38237 -1.01150 +H 5.40908 -1.29002 -0.13099 +H 2.86687 -2.12749 0.10511 + +13 +-1374.87 +C 0.97483 0.03368 -0.00793 +N 2.40887 0.01134 0.00135 +C 3.24792 1.10268 0.00306 +C 4.51503 0.66733 0.00896 +N 4.50784 -0.70402 0.01027 +C 3.18092 -1.16810 0.00478 +O 2.80995 -2.32705 0.00294 +H 0.60197 1.06168 0.00717 +H 0.60621 -0.50848 0.86759 +H 0.61881 -0.47825 -0.90654 +H 2.87936 2.11664 0.00002 +H 5.43202 1.23548 0.01196 +H 5.30628 -1.31957 0.01354 + +15 +-1477.71 +C 1.15375 -0.01452 0.33191 +N 2.58878 -0.05910 0.35270 +C 3.46273 1.03661 -0.11323 +C 4.44699 -0.04792 -0.61874 +N 4.72298 0.15696 -2.05547 +C 3.27466 -1.02758 -0.32580 +O 2.96303 -2.14757 -0.65868 +H 0.75393 -0.99854 0.59227 +H 0.81514 0.24366 -0.67639 +H 0.80785 0.73310 1.04883 +H 3.83631 1.65050 0.71168 +H 2.98169 1.67378 -0.86299 +H 5.33361 -0.20518 0.00214 +H 3.87068 0.26235 -2.60986 +H 5.17917 -0.66075 -2.46611 + +17 +-1645.68 +C -1.25467 -0.00106 0.93567 +C -0.59935 -1.02234 -0.02554 +C 0.91008 -1.20955 0.25421 +N 1.68561 -0.00092 -0.10948 +C 0.91030 1.20797 0.25761 +C -0.59907 1.02179 -0.02232 +N -0.84989 0.00118 -1.12304 +H -0.91455 -0.00285 1.97462 +H -2.35218 -0.00117 0.92448 +H -1.14143 -1.96576 -0.13963 +H 1.07385 -1.45312 1.31025 +H 1.29358 -2.05168 -0.33219 +H 1.70756 0.00081 -1.13430 +H 1.29452 2.05144 -0.32685 +H 1.07441 1.44845 1.31409 +H -1.14063 1.96586 -0.13428 +H -1.81591 0.00205 -1.45219 + +15 +-1506.22 +C 1.10725 -0.04033 0.18420 +N 2.49261 0.01728 -0.20791 +C 3.26277 1.24106 -0.18135 +C 4.62440 0.80097 -0.70331 +N 4.61832 -0.62115 -0.49970 +C 3.32709 -1.09028 -0.30417 +O 3.01788 -2.26559 -0.23536 +H 0.72559 -1.05967 0.09123 +H 0.53070 0.62897 -0.45849 +H 1.02139 0.28153 1.22505 +H 3.32597 1.58396 0.85628 +H 2.79657 2.01130 -0.80243 +H 4.72143 0.98578 -1.77722 +H 5.46079 1.26219 -0.17252 +H 5.35572 -1.26979 -0.74127 + +13 +-1342.31 +C 0.98137 0.02796 -0.00850 +N 2.42004 0.01903 0.00068 +C 3.23569 1.11103 0.00533 +C 4.47672 0.64252 0.00864 +O 4.55600 -0.75480 0.00586 +C 3.21225 -1.10855 -0.00000 +N 2.88684 -2.35021 -0.00518 +H 0.58398 1.04877 -0.00003 +H 0.58893 -0.49116 0.87204 +H 0.60058 -0.47235 -0.90487 +H 2.87485 2.12809 0.00586 +H 5.41978 1.15682 0.01272 +H 1.87136 -2.43033 -0.00902 + +15 +-1480.05 +C 1.13627 -0.02400 0.15586 +N 2.57766 -0.04867 0.22587 +C 3.29653 1.19497 0.06161 +C 4.49400 0.76175 -0.76419 +O 4.55079 -0.66363 -0.64696 +C 3.34593 -1.09527 -0.18811 +N 3.09146 -2.34684 -0.18857 +H 0.69763 -0.98211 0.44970 +H 0.80542 0.20865 -0.86181 +H 0.73533 0.73896 0.83140 +H 3.61334 1.56879 1.04102 +H 2.72160 1.97908 -0.44192 +H 4.37006 1.01450 -1.82273 +H 5.42641 1.20455 -0.40231 +H 2.17209 -2.49627 0.22322 + +12 +-1292.55 +C 0.99353 0.02468 -0.00770 +N 2.42878 0.02866 0.00100 +C 3.23059 1.11809 0.00256 +C 4.46916 0.64716 0.00810 +O 4.55592 -0.74648 0.00938 +C 3.21133 -1.11075 0.00398 +O 2.81897 -2.26782 0.00178 +H 0.60142 1.04531 0.00668 +H 0.63471 -0.52323 0.86860 +H 0.64611 -0.49413 -0.90599 +H 2.86983 2.13446 0.00005 +H 5.41052 1.16691 0.01107 + +14 +-1406.99 +C 1.13721 -0.00774 0.34358 +N 2.57359 -0.04791 0.33997 +C 3.43529 1.08694 -0.03483 +C 4.42159 0.06409 -0.64784 +O 4.81325 0.28915 -2.02507 +C 3.25197 -0.93811 -0.44130 +O 2.93309 -2.01035 -0.90029 +H 0.74678 -1.00754 0.55269 +H 0.78077 0.30723 -0.64205 +H 0.80103 0.69420 1.10958 +H 3.81429 1.63798 0.82940 +H 2.96460 1.77198 -0.74726 +H 5.29246 -0.16078 -0.02342 +H 4.24530 -0.31084 -2.54461 + +14 +-1433.18 +C 1.10471 -0.02768 0.16871 +N 2.47706 0.02974 -0.26807 +C 3.25465 1.22422 -0.17714 +C 4.58527 0.76347 -0.71645 +O 4.60623 -0.64699 -0.46451 +C 3.31435 -1.06262 -0.27757 +O 2.99326 -2.22856 -0.11605 +H 0.68736 -1.02056 -0.02094 +H 0.52623 0.72420 -0.37404 +H 1.06486 0.17478 1.24279 +H 3.33283 1.50759 0.87818 +H 2.81286 2.04159 -0.75222 +H 4.67062 0.91954 -1.79713 +H 5.42799 1.24948 -0.21722 + +18 +-1720.75 +C 1.00349 0.03647 0.16390 +N 2.45528 0.01301 -0.00255 +C 2.92388 -1.27205 -0.56388 +C 2.64038 -1.44425 -2.06557 +O 3.17640 -0.35530 -2.82878 +C 2.64335 0.89394 -2.36984 +C 2.92671 1.11078 -0.87389 +H 0.68981 0.98082 0.62175 +H 0.68745 -0.75977 0.84636 +H 0.45543 -0.08398 -0.77534 +H 2.50347 -2.11310 -0.00105 +H 4.00989 -1.31478 -0.41178 +H 3.11658 -2.36157 -2.42595 +H 1.56675 -1.53116 -2.26861 +H 3.12225 1.68711 -2.95239 +H 1.57037 0.92887 -2.58876 +H 4.01286 1.18872 -0.73699 +H 2.50823 2.06899 -0.54490 + +13 +-1344.42 +C 1.03000 0.01044 -0.00704 +N 2.47189 0.03754 0.00092 +C 3.27420 1.14556 0.00505 +C 4.55278 0.65584 0.01197 +O 5.66936 1.39554 0.01786 +C 4.43509 -0.74006 0.01147 +N 3.15395 -1.12628 0.00451 +H 0.64676 1.03474 0.00046 +H 0.68977 -0.52109 0.88492 +H 0.69975 -0.50452 -0.91232 +H 2.86780 2.14560 0.00268 +H 5.44499 2.34149 0.01643 +H 5.21768 -1.48652 0.01577 + +15 +-1455.5 +C 1.23669 -0.04810 -0.25622 +N 2.69327 -0.01062 -0.32124 +C 3.31477 -1.20977 0.26154 +C 4.71738 -0.69803 0.57785 +O 5.65854 -1.01236 -0.43483 +C 4.43991 0.77730 0.58547 +N 3.30116 1.13455 0.08894 +H 0.84649 -0.97206 -0.69642 +H 0.80902 0.78815 -0.81984 +H 0.88337 0.02448 0.77830 +H 3.31484 -2.04514 -0.44490 +H 2.80987 -1.50259 1.18939 +H 5.08691 -1.03171 1.54997 +H 5.25689 -0.72608 -1.27704 +H 5.18551 1.48319 0.97697 + +17 +-1611.63 +C -1.67373 0.60290 0.21310 +N -1.53221 -0.78294 -0.41461 +C -0.17716 -0.74308 0.18375 +C 1.12011 -1.10814 -0.49450 +N 2.05371 -0.04292 -0.03605 +C 1.17437 1.02781 0.51350 +C -0.17079 0.77269 -0.12757 +H -2.36195 1.26206 -0.32233 +H -1.93031 0.59532 1.27884 +H -1.53006 -0.76245 -1.43590 +H -0.17984 -1.03002 1.24808 +H 1.48064 -2.09723 -0.19596 +H 1.04820 -1.08127 -1.58831 +H 2.63357 -0.40358 0.72233 +H 1.12748 0.96085 1.60739 +H 1.57430 2.01094 0.24828 +H -0.08561 1.05692 -1.19422 + +15 +-1455.56 +C 1.00682 -0.01744 -0.17526 +N 2.45518 0.02664 -0.36990 +C 3.03740 1.21184 0.26534 +C 4.50204 1.23663 -0.14119 +O 5.15232 -0.00810 0.15909 +C 4.37089 -1.11346 0.05399 +N 3.09925 -1.15886 -0.18488 +H 0.53429 0.91333 -0.50685 +H 0.75117 -0.18815 0.87619 +H 0.56874 -0.82710 -0.76903 +H 2.54771 2.13355 -0.06659 +H 2.94829 1.13580 1.35564 +H 5.02822 2.02507 0.40609 +H 4.62463 1.43508 -1.21266 +H 4.96612 -2.02218 0.22499 + +13 +-1359.15 +C 1.10978 0.00439 -0.13100 +N 2.54570 0.00835 -0.25300 +C 3.30759 -1.19559 0.06756 +C 4.64461 -0.56934 0.49515 +O 5.63919 -1.21016 0.80709 +N 4.52925 0.81307 0.50652 +C 3.32810 1.06925 0.09893 +H 0.69268 -0.94672 -0.47874 +H 0.67281 0.80412 -0.73758 +H 0.80835 0.15346 0.91122 +H 3.44649 -1.82280 -0.81577 +H 2.87600 -1.74904 0.90551 +H 2.87795 2.07289 0.02864 + +15 +-1441.53 +C 0.96106 -0.06025 -0.08512 +N 2.40326 0.03603 -0.17337 +C 3.02844 1.28569 0.23704 +C 4.50845 1.20272 -0.11260 +O 5.06899 0.06031 0.54398 +N 4.46273 -1.16467 0.15080 +C 3.19975 -1.08358 -0.12814 +H 0.48565 0.90133 -0.30591 +H 0.65923 -0.37172 0.92033 +H 0.57844 -0.79069 -0.80592 +H 2.56816 2.13800 -0.27374 +H 2.90164 1.41237 1.31843 +H 5.03645 2.09244 0.24338 +H 4.67430 1.11414 -1.19290 +H 2.65881 -2.01021 -0.38661 + +13 +-1354.04 +C 0.97981 0.01270 -0.00844 +N 2.41895 -0.04588 -0.00164 +C 3.24756 1.04187 0.00457 +N 4.51196 0.68780 0.01085 +C 4.49693 -0.68404 0.00843 +C 3.20728 -1.17032 0.00035 +O 2.75442 -2.41997 -0.00469 +H 0.65222 1.05540 -0.00012 +H 0.60812 -0.49809 0.88343 +H 0.61763 -0.48124 -0.91353 +H 2.88383 2.06131 0.00430 +H 5.41353 -1.25869 0.01235 +H 1.78523 -2.42809 -0.01195 + +13 +-1364.84 +C 1.09675 0.00008 -0.16700 +N 2.51474 0.01566 0.08808 +C 3.30420 -1.05836 0.23295 +N 4.55689 -0.85213 0.46420 +C 4.68297 0.63056 0.49001 +C 3.27986 1.13012 0.23427 +O 2.92340 2.29546 0.17552 +H 0.70733 1.01391 -0.28499 +H 0.59716 -0.49700 0.66925 +H 0.90873 -0.58278 -1.07371 +H 2.84251 -2.05280 0.14659 +H 5.02938 0.96233 1.47199 +H 5.35469 0.96585 -0.30417 + +13 +-1358.07 +C 0.99268 0.01404 -0.00793 +N 2.43217 -0.02282 -0.00063 +C 3.26659 1.05620 0.00267 +N 4.52731 0.68500 0.00943 +C 4.49513 -0.67629 0.01047 +O 5.57907 -1.45985 0.01668 +C 3.20624 -1.15055 0.00430 +H 0.65165 1.05245 0.00245 +H 0.62882 -0.50551 0.88196 +H 0.63890 -0.48472 -0.91363 +H 2.91456 2.07977 -0.00007 +H 5.31077 -2.39041 0.01613 +H 2.78668 -2.14586 0.00301 + +13 +-1347.17 +C 0.98942 0.03195 -0.00415 +N 2.42955 -0.05415 -0.00509 +N 3.15493 1.08227 -0.01042 +C 4.41776 0.64994 -0.01030 +C 4.50423 -0.75262 -0.00533 +C 3.20126 -1.19378 -0.00222 +O 2.73209 -2.43783 0.00243 +H 0.68270 1.08100 0.00660 +H 0.61495 -0.47295 0.88974 +H 0.61550 -0.45521 -0.90792 +H 5.22186 1.37421 -0.01398 +H 5.39174 -1.36786 -0.00435 +H 1.76081 -2.43384 0.00273 + +13 +-1349.66 +C 1.09609 0.00142 -0.12724 +N 2.51594 0.02007 0.11673 +N 3.21638 -1.15409 0.27964 +C 4.44509 -0.80649 0.48341 +C 4.67883 0.66912 0.47531 +C 3.29277 1.17233 0.21628 +O 2.95281 2.33887 0.11995 +H 0.71347 1.01833 -0.24687 +H 0.59903 -0.47692 0.72102 +H 0.90155 -0.57082 -1.03833 +H 5.26921 -1.51305 0.65160 +H 5.04943 0.99799 1.44730 +H 5.36082 0.93914 -0.33231 + +15 +-1477.49 +C 1.13187 -0.01915 0.16219 +N 2.56635 -0.02956 -0.00051 +N 3.27663 1.17621 -0.14882 +C 4.50498 0.79217 -0.85640 +C 4.70559 -0.68949 -0.57977 +C 3.30400 -1.15754 -0.33343 +O 2.92599 -2.31584 -0.37358 +H 0.75300 -1.03837 0.27720 +H 0.67732 0.43153 -0.72501 +H 0.87640 0.56826 1.04846 +H 3.52314 1.49608 0.79203 +H 4.36134 0.95939 -1.93050 +H 5.36346 1.39107 -0.53713 +H 5.14517 -1.20621 -1.43607 +H 5.29960 -0.86006 0.32322 + +13 +-1345.19 +C 0.97971 0.04116 0.05238 +N 2.38271 0.03399 -0.27205 +N 3.18323 1.10804 0.15708 +C 4.46574 0.61391 0.21624 +C 4.54561 -0.70591 0.01911 +C 3.14996 -1.13168 -0.21959 +O 2.78658 -2.29045 -0.30270 +H 0.56588 1.03835 -0.11480 +H 0.84927 -0.25647 1.09659 +H 0.46511 -0.68278 -0.58459 +H 3.10482 1.93935 -0.43307 +H 5.28478 1.29699 0.39330 +H 5.39492 -1.35986 0.01899 + +16 +-1648.89 +C -0.45216 1.49027 -0.48073 +N -1.36950 0.62866 0.24867 +C -1.37285 -0.74042 -0.24322 +C -0.25146 -1.55770 0.31131 +C 1.02965 -1.18876 0.44496 +C 1.62523 0.04084 -0.01209 +C 1.00758 1.16156 -0.41327 +H -0.56904 2.49862 -0.06417 +H -0.75314 1.56201 -1.53344 +H -2.30758 1.01017 0.15448 +H -1.39845 -0.79860 -1.33761 +H -2.30537 -1.20310 0.10297 +H -0.53006 -2.54889 0.66227 +H 1.72485 -1.89694 0.89318 +H 2.71433 0.02664 -0.03658 +H 1.64942 1.97478 -0.74972 + +13 +-1307.72 +C 1.01351 0.06994 -0.06154 +N 2.36706 -0.05538 0.43124 +O 3.14626 1.08914 0.16046 +C 4.40521 0.57280 -0.08344 +C 4.53667 -0.75004 -0.10621 +C 3.15994 -1.14789 0.16566 +N 2.81385 -2.38849 0.13129 +H 0.59794 1.04893 0.20204 +H 0.36953 -0.69398 0.38653 +H 0.98031 -0.03831 -1.15159 +H 5.16428 1.31857 -0.24698 +H 5.37968 -1.38480 -0.28786 +H 1.82394 -2.46450 0.37266 + +15 +-1442.65 +C 1.19242 0.00881 0.12537 +N 2.62550 -0.09546 0.30798 +O 3.28862 1.11714 0.01426 +C 4.36145 0.75672 -0.87352 +C 4.72354 -0.67470 -0.57056 +C 3.37389 -1.14656 -0.15996 +N 3.05938 -2.39103 -0.25217 +H 0.68488 -0.90410 0.44874 +H 0.94971 0.19136 -0.92583 +H 0.79676 0.83640 0.72171 +H 4.00310 0.87522 -1.90270 +H 5.20478 1.43533 -0.71819 +H 5.12814 -1.21029 -1.43068 +H 5.39985 -0.75640 0.28497 +H 2.11651 -2.53256 0.11696 + +12 +-1256.3 +C 1.01745 0.05950 -0.00857 +N 2.38600 0.00205 0.44336 +O 3.15666 1.11554 0.00171 +C 4.40616 0.57457 -0.16559 +C 4.51283 -0.73700 -0.00303 +C 3.13959 -1.14740 0.27042 +O 2.76855 -2.30902 0.28535 +H 0.57530 1.00898 0.30231 +H 0.45771 -0.77444 0.42324 +H 0.99325 -0.02422 -1.09907 +H 5.17614 1.28286 -0.41853 +H 5.35812 -1.38894 -0.10164 + +14 +-1387.74 +C 1.17766 -0.00028 0.12970 +N 2.61536 -0.08921 0.22727 +O 3.27491 1.13333 -0.07901 +C 4.39085 0.77336 -0.89977 +C 4.70147 -0.66677 -0.57927 +C 3.32790 -1.15802 -0.29089 +O 2.93736 -2.30313 -0.45202 +H 0.73050 -0.95909 0.40364 +H 0.90459 0.23854 -0.90208 +H 0.82265 0.78653 0.79930 +H 4.09982 0.90299 -1.94836 +H 5.23496 1.43446 -0.68419 +H 5.16538 -1.18690 -1.41901 +H 5.31055 -0.76903 0.32351 + +15 +-1437.4 +C 1.03138 0.01426 0.10507 +N 2.44864 0.06180 -0.19162 +O 3.10024 1.10673 0.48827 +C 4.38090 1.25985 -0.13577 +C 5.20036 0.00175 0.13113 +N 4.48200 -1.23657 -0.22780 +C 3.20495 -1.08471 -0.32059 +H 0.58822 1.01058 0.01367 +H 0.86144 -0.35225 1.12198 +H 0.51330 -0.64696 -0.59766 +H 4.87261 2.13430 0.30185 +H 4.25294 1.44671 -1.20912 +H 5.45449 -0.05842 1.19614 +H 6.13840 0.04684 -0.43255 +H 2.59012 -1.96574 -0.56802 + +18 +-1711.82 +C 2.63273 -0.99972 -0.43035 +N 2.18065 0.29533 0.06014 +C 3.26216 1.28347 0.11414 +C 3.37972 2.29189 -0.99704 +C 2.89932 2.72485 0.36318 +C 3.75971 3.56439 1.24462 +O 3.39203 4.92830 1.09689 +H 1.78032 -1.68202 -0.50273 +H 3.36750 -1.44508 0.24834 +H 3.07662 -0.91291 -1.42719 +H 1.75846 0.17422 0.98103 +H 4.18956 0.93390 0.56494 +H 2.65323 2.25369 -1.80116 +H 4.37644 2.57014 -1.31804 +H 1.84800 2.96260 0.48321 +H 4.82412 3.46490 1.00648 +H 3.61630 3.28426 2.29247 +H 3.41469 5.12444 0.14506 + +18 +-1713.98 +C 2.54416 -0.97038 -0.41904 +N 2.20278 0.28949 0.22882 +C 3.33535 1.22931 0.24089 +C 3.53158 2.15841 -0.92645 +C 3.10772 2.71557 0.40225 +C 1.73631 3.28288 0.57567 +O 4.12616 3.41553 1.13595 +H 1.67140 -1.63016 -0.41957 +H 3.35678 -1.48140 0.10706 +H 2.84028 -0.81028 -1.46055 +H 1.90389 0.10085 1.18654 +H 4.23538 0.84440 0.71816 +H 2.80550 2.12764 -1.73010 +H 4.54732 2.33455 -1.25736 +H 0.99671 2.79621 -0.06974 +H 1.73509 4.35097 0.33183 +H 1.40862 3.17105 1.61458 +H 4.23323 4.32207 0.80074 + +16 +-1583.67 +C 1.72247 -0.52046 0.31066 +N 1.66941 0.91810 0.07203 +C 2.92269 1.58161 0.45735 +C 3.98198 1.79835 -0.58768 +C 3.20080 2.97350 -0.05780 +C 3.85040 3.97087 0.82559 +O 4.67850 3.65503 1.67208 +H 0.79129 -0.98435 -0.03072 +H 1.83909 -0.73982 1.37804 +H 2.54800 -0.98482 -0.23911 +H 0.88660 1.30325 0.60113 +H 3.27216 1.36112 1.46563 +H 3.78007 1.47266 -1.60145 +H 5.01690 1.68547 -0.28435 +H 2.46783 3.40285 -0.73395 +H 3.54299 5.01967 0.68008 + +18 +-1699.17 +C 2.11206 -0.99232 -0.41391 +N 1.88308 0.37613 0.03225 +C 3.12895 1.15757 0.07216 +C 3.45851 2.07076 -1.07282 +C 3.05307 2.65475 0.24893 +O 4.11798 3.22734 1.03597 +C 4.02208 4.64024 1.14572 +H 1.15739 -1.52285 -0.47377 +H 2.75743 -1.53327 0.28556 +H 2.56945 -1.01371 -1.40774 +H 1.46108 0.35226 0.96116 +H 3.96434 0.67206 0.57395 +H 2.75377 2.14235 -1.89232 +H 4.49669 2.15294 -1.36972 +H 2.05988 3.08753 0.32728 +H 4.91515 5.00931 1.65620 +H 3.14199 4.90947 1.73668 +H 3.96578 5.09992 0.15488 + +18 +-1709.99 +C 2.19501 -0.45535 -1.37794 +N 2.29311 0.14587 -0.05316 +C 3.20117 1.29437 -0.09895 +C 2.42185 2.57140 -0.48633 +C 3.18276 3.28825 0.65088 +C 3.32616 1.90363 1.33338 +O 4.56036 1.64989 2.03387 +H 1.49509 -1.29595 -1.34436 +H 3.16377 -0.83694 -1.71688 +H 1.81490 0.25857 -2.11584 +H 2.59427 -0.56963 0.61066 +H 4.15889 1.14363 -0.60991 +H 1.33700 2.53794 -0.32344 +H 2.61433 2.95594 -1.49188 +H 4.13263 3.73732 0.33989 +H 2.60242 4.03092 1.20464 +H 2.47604 1.68857 1.99514 +H 5.26638 1.89579 1.41301 + +15 +-1488.87 +C 2.08129 -0.18381 -0.01683 +C 0.76373 -0.85575 0.21576 +C -0.42816 -1.33788 -0.53244 +N -1.61177 -0.51838 -0.13883 +C -1.37970 0.65529 0.35304 +N -0.15866 1.28223 0.55138 +C 0.87135 0.62019 -0.22779 +H 2.65496 -0.49511 -0.88266 +H 2.69633 0.04542 0.84624 +H 0.61554 -1.09937 1.26888 +H -0.63064 -2.38029 -0.26443 +H -0.29268 -1.29548 -1.61924 +H -2.22448 1.28963 0.67009 +H -0.17857 2.29448 0.61343 +H 0.74896 0.88093 -1.28199 + +18 +-1708.98 +C 2.16534 -0.77593 -1.34955 +N 1.82078 0.33076 -0.46549 +C 3.00644 1.05775 0.06387 +C 3.77016 0.33314 1.14945 +C 3.78057 1.95259 -0.87706 +C 2.90297 2.57444 0.16593 +O 3.59777 3.21594 1.24662 +H 2.72926 -0.43380 -2.22268 +H 1.24753 -1.25218 -1.70800 +H 2.74588 -1.54213 -0.82793 +H 1.19460 0.96490 -0.95942 +H 4.64095 0.89977 1.49601 +H 4.14105 -0.63150 0.78874 +H 3.12075 0.15160 2.01242 +H 3.46268 2.02565 -1.90994 +H 4.85484 2.02046 -0.74904 +H 1.97685 3.03482 -0.16312 +H 3.75298 4.15586 1.05255 + +18 +-1710.44 +C 2.76699 -1.04713 -0.74903 +N 2.26699 0.15277 -0.09049 +C 3.30736 1.18511 0.03715 +C 3.48903 2.24365 -1.02124 +C 2.64738 2.29165 -2.25128 +C 2.89313 2.61215 0.30773 +O 3.75434 3.35178 1.18677 +H 1.95831 -1.77897 -0.84031 +H 3.57856 -1.50737 -0.17586 +H 3.12800 -0.82404 -1.75805 +H 1.91910 -0.09933 0.83520 +H 4.20762 0.85682 0.55519 +H 4.50646 2.55595 -1.22825 +H 1.59747 2.05668 -2.05214 +H 3.02388 1.58105 -2.99307 +H 2.68843 3.29295 -2.69096 +H 1.82897 2.82075 0.35549 +H 3.67313 4.30737 1.02206 + +16 +-1585.4 +C 2.49260 -0.42395 -1.70619 +N 2.24642 0.20770 -0.41584 +C 3.25111 1.25551 -0.17708 +C 2.68903 2.60756 -0.70314 +C 2.99430 3.29826 0.64957 +C 3.17666 1.88770 1.24393 +O 3.23997 1.44891 2.37236 +H 1.72244 -1.17817 -1.89482 +H 3.46639 -0.92414 -1.72774 +H 2.44726 0.30364 -2.52306 +H 2.25349 -0.51087 0.31196 +H 4.28025 1.01949 -0.46921 +H 1.61994 2.61763 -0.95118 +H 3.23607 3.02415 -1.55545 +H 3.91307 3.89057 0.66656 +H 2.16782 3.86805 1.07822 + +14 +-1469.22 +C 3.06968 -1.08693 0.42800 +N 2.41365 0.09441 -0.08923 +C 3.03739 1.28667 -0.04343 +C 2.56516 2.56868 -0.21246 +C 3.67789 3.43159 -0.05868 +C 4.75693 2.61741 0.19260 +O 4.37570 1.31427 0.20313 +H 2.43653 -1.96243 0.25207 +H 3.23647 -1.00198 1.50697 +H 4.02714 -1.26608 -0.07241 +H 1.40040 0.07911 -0.04035 +H 1.54343 2.84592 -0.42536 +H 3.69284 4.50999 -0.12606 +H 5.80716 2.79675 0.37378 + +13 +-1310.76 +C 0.95926 0.03458 -0.00853 +N 2.41115 -0.08593 -0.06925 +C 3.04583 1.02539 0.01873 +O 2.47158 2.27496 0.13626 +N 3.52342 3.19630 0.25685 +C 4.68999 2.51232 0.08379 +C 4.50579 1.19929 -0.02072 +H 0.51802 -0.96707 -0.02344 +H 0.56879 0.58047 -0.87407 +H 0.63102 0.52275 0.91572 +H 3.41658 4.01438 -0.34204 +H 5.62720 3.05019 0.03865 +H 5.21638 0.40763 -0.16007 + +14 +-1464.54 +C 2.92499 -1.23142 0.47820 +N 2.39372 0.03637 0.02693 +C 3.13466 1.16654 0.00800 +C 2.63860 2.43706 -0.17494 +O 3.64569 3.34972 -0.14306 +C 4.79497 2.65315 0.05484 +C 4.53339 1.30510 0.15236 +H 2.16932 -2.01242 0.34847 +H 3.18863 -1.18842 1.53988 +H 3.80640 -1.52400 -0.10163 +H 1.37909 0.10303 0.05995 +H 1.64949 2.84111 -0.33263 +H 5.69751 3.24612 0.09991 +H 5.26993 0.53091 0.30545 + +18 +-1724.69 +C 2.10679 -0.26933 -1.55830 +N 2.35738 0.11030 -0.17409 +C 3.07279 1.38171 -0.06836 +C 2.27687 2.59997 -0.49530 +C 3.04856 3.72292 0.16688 +O 3.60779 3.19503 1.37844 +C 3.42253 1.76962 1.36929 +H 1.60812 -1.24434 -1.58166 +H 3.03811 -0.35633 -2.12716 +H 1.44376 0.44353 -2.05929 +H 2.90577 -0.62376 0.27449 +H 4.00669 1.33800 -0.64611 +H 1.25932 2.56054 -0.08577 +H 2.20307 2.72780 -1.57906 +H 3.87878 4.05837 -0.46434 +H 2.41712 4.58547 0.39820 +H 4.33263 1.27827 1.72678 +H 2.60780 1.53970 2.06598 + +18 +-1704.64 +C 1.71059 -0.57496 -1.08934 +N 2.27925 -0.01196 0.12915 +C 3.10574 1.18178 -0.14557 +C 4.35005 0.93629 -0.97358 +C 2.23084 2.41128 -0.47218 +O 2.84782 3.17041 0.60720 +C 3.34236 1.92933 1.18835 +H 1.01084 -1.37394 -0.82218 +H 2.48013 -1.01475 -1.73158 +H 1.14806 0.16835 -1.66335 +H 2.77372 -0.74677 0.63494 +H 4.96956 1.83865 -1.03586 +H 4.10198 0.64959 -2.00092 +H 4.96762 0.14330 -0.53728 +H 1.15074 2.32353 -0.31073 +H 2.41629 2.87702 -1.44457 +H 4.38580 2.02497 1.50484 +H 2.73044 1.63787 2.04981 + +16 +-1585.42 +C 1.99375 -0.44315 -1.26649 +N 2.20656 0.18572 0.03529 +C 3.19530 1.26059 -0.09260 +C 2.49528 2.56291 -0.57917 +C 3.21035 3.25542 0.60447 +O 3.53123 4.39750 0.85257 +C 3.41918 1.89449 1.31032 +H 1.24031 -1.23060 -1.16937 +H 2.91398 -0.90137 -1.64302 +H 1.62424 0.27510 -2.00502 +H 2.47839 -0.54278 0.69820 +H 4.12482 1.00504 -0.61479 +H 1.40482 2.60670 -0.49326 +H 2.80774 2.91536 -1.56455 +H 4.41801 1.75142 1.72886 +H 2.66127 1.69974 2.07600 + +18 +-1708.21 +C 2.10544 -0.48229 -1.30093 +N 2.28056 0.13351 0.01082 +C 3.22325 1.24732 -0.08915 +C 2.48184 2.52738 -0.53118 +C 3.18114 3.26433 0.63317 +O 4.37696 4.00297 0.30713 +C 3.38033 1.88699 1.30684 +H 1.38073 -1.29877 -1.22430 +H 3.04591 -0.90023 -1.67449 +H 1.71682 0.23275 -2.03303 +H 2.57379 -0.58889 0.66971 +H 4.17252 1.04771 -0.59900 +H 1.38938 2.51476 -0.43402 +H 2.73772 2.88393 -1.53340 +H 2.50354 3.91861 1.19273 +H 4.93859 3.39301 -0.19954 +H 4.35586 1.73127 1.77720 +H 2.59927 1.65507 2.04127 + +15 +-1525.86 +C 1.11308 1.22507 -0.12430 +N -0.21490 1.35538 0.44449 +C -1.24905 0.72112 -0.18808 +N -1.44838 -0.51633 -0.42145 +C -0.56231 -1.50957 0.17722 +C 0.91161 -1.31912 0.00219 +C 1.61032 -0.18099 -0.13092 +H 1.79954 1.83353 0.47597 +H 1.13276 1.62870 -1.14359 +H -0.41508 2.33610 0.61369 +H -2.00276 1.44209 -0.54882 +H -0.81400 -2.46520 -0.30064 +H -0.79818 -1.63738 1.23865 +H 1.47591 -2.25069 0.00078 +H 2.68869 -0.27259 -0.25031 + +13 +-1327.6 +C 3.09033 -1.22993 0.40250 +N 2.56903 -0.03577 -0.22112 +C 3.20207 1.15679 -0.14173 +N 2.57656 2.33161 -0.26149 +O 3.55303 3.30146 -0.13154 +C 4.75294 2.70341 0.05751 +C 4.58790 1.34444 0.05887 +H 2.41416 -2.06837 0.20810 +H 3.16920 -1.10425 1.48733 +H 4.07141 -1.49858 -0.00218 +H 1.55419 0.02647 -0.22270 +H 5.59718 3.36785 0.16606 +H 5.35981 0.60101 0.17774 + +15 +-1437.23 +C 1.10106 0.02603 0.16494 +N 2.46611 0.09040 -0.33501 +C 3.13397 1.17135 -0.13043 +C 2.65778 2.41358 0.53842 +C 3.52396 3.39398 -0.22106 +O 4.74575 2.71607 -0.55915 +N 4.42780 1.35047 -0.53427 +H 0.74798 -1.00826 0.10225 +H 0.43087 0.64107 -0.44410 +H 1.03045 0.32758 1.21513 +H 2.92460 2.36706 1.59888 +H 1.59415 2.62228 0.41944 +H 3.04583 3.71285 -1.15439 +H 3.75421 4.28226 0.37396 +H 4.72017 0.80435 -1.33979 + +17 +-1581.53 +C 2.77584 -1.06053 -0.75662 +N 2.25086 0.15776 -0.15245 +C 3.30685 1.17999 0.02962 +C 3.49680 2.25330 -1.01994 +N 2.63561 2.25690 -2.21650 +C 2.90452 2.60404 0.31984 +O 3.76655 3.33009 1.21350 +H 1.96414 -1.78206 -0.89073 +H 3.53995 -1.52222 -0.12279 +H 3.20718 -0.85838 -1.74227 +H 1.84729 -0.07319 0.75658 +H 4.19973 0.83292 0.54697 +H 4.51593 2.58594 -1.20037 +H 1.79357 1.71915 -1.98561 +H 3.07985 1.70746 -2.95133 +H 1.84388 2.83022 0.36039 +H 3.73452 4.28124 1.00847 + +15 +-1471.92 +C 2.32925 -0.53635 -1.50774 +N 2.22250 0.15631 -0.23015 +C 3.24012 1.22641 -0.16668 +C 2.60942 2.56540 -0.63375 +N 3.12956 3.17005 0.60623 +C 3.33156 1.96012 1.20410 +O 3.45250 1.67717 2.37076 +H 1.56036 -1.31279 -1.56699 +H 3.30515 -1.01986 -1.62203 +H 2.17066 0.14893 -2.34689 +H 2.33044 -0.52153 0.52739 +H 4.22730 0.98196 -0.57514 +H 1.51706 2.62302 -0.68643 +H 3.05381 3.00008 -1.53276 +H 2.69750 3.88318 1.17852 + +13 +-1347.52 +C 3.06388 -1.11870 0.34611 +N 2.43053 0.07599 -0.16977 +C 3.06278 1.26376 -0.09549 +C 2.64968 2.56927 -0.24950 +N 3.70613 3.42801 -0.07035 +C 4.70947 2.61552 0.17398 +O 4.40006 1.29034 0.17817 +H 2.42989 -1.98653 0.13906 +H 3.20198 -1.05107 1.43013 +H 4.03362 -1.29593 -0.13085 +H 1.41517 0.06485 -0.15239 +H 1.65773 2.92941 -0.47861 +H 5.74091 2.86961 0.37132 + +13 +-1319.18 +C 2.94449 -1.22105 0.47836 +N 2.38706 0.03819 0.02884 +C 3.11243 1.18134 0.01326 +C 2.61589 2.44577 -0.16523 +O 3.63313 3.34491 -0.12337 +N 4.83138 2.67551 0.08173 +C 4.50036 1.38235 0.15540 +H 2.21174 -2.01974 0.32877 +H 3.18888 -1.17916 1.54393 +H 3.84296 -1.48353 -0.08855 +H 1.37069 0.08453 0.06362 +H 1.63378 2.86174 -0.32536 +H 5.28393 0.65555 0.30827 + +18 +-1706.94 +C 2.15328 -0.49333 -1.42972 +N 2.25301 0.03319 -0.07268 +C 3.18588 1.17239 -0.05745 +C 2.46780 2.48116 -0.42645 +O 2.93765 3.11245 0.79863 +C 3.23177 1.79547 1.35622 +C 4.57759 1.79254 2.05138 +H 1.44027 -1.32334 -1.44573 +H 3.11823 -0.87087 -1.78366 +H 1.78859 0.26564 -2.12957 +H 2.53174 -0.72544 0.55006 +H 4.16018 1.01500 -0.53101 +H 1.37315 2.46838 -0.46115 +H 2.85865 2.98624 -1.31405 +H 2.42404 1.49352 2.03671 +H 5.36880 2.17969 1.40094 +H 4.85241 0.77585 2.35173 +H 4.54777 2.41265 2.95301 + +16 +-1510.55 +C 2.78102 -1.05470 -0.66445 +N 2.24669 0.18674 -0.11227 +C 3.31352 1.19452 0.09519 +C 3.56367 2.21939 -0.98567 +O 2.67518 2.14598 -2.11845 +C 2.93295 2.63715 0.31422 +O 3.77660 3.37472 1.21475 +H 1.96501 -1.76697 -0.81850 +H 3.50854 -1.51132 0.01416 +H 3.25900 -0.88057 -1.63362 +H 1.80436 -0.02128 0.78542 +H 4.17820 0.84650 0.65686 +H 4.58982 2.51613 -1.17014 +H 2.03476 1.42318 -1.96023 +H 1.87774 2.88967 0.30022 +H 3.75870 4.32303 0.99583 + +14 +-1402.78 +C 2.54098 -0.46778 -1.64600 +N 2.32895 0.09661 -0.31879 +C 3.17425 1.29912 -0.15261 +C 2.38789 2.55989 -0.53844 +O 2.51364 3.08478 0.81288 +C 3.11647 1.95105 1.26229 +O 3.46004 1.67520 2.38874 +H 1.88514 -1.33355 -1.78260 +H 3.57460 -0.80379 -1.77742 +H 2.29838 0.25581 -2.43097 +H 2.52355 -0.62160 0.38271 +H 4.19600 1.22898 -0.53917 +H 1.33583 2.43525 -0.81538 +H 2.88329 3.21055 -1.26567 + +18 +-1710.03 +C 0.59746 0.73906 0.08342 +N 1.82984 0.78116 -0.68495 +C 2.97796 1.38388 0.03874 +C 3.57629 0.58949 1.19348 +O 3.61607 -0.79751 0.86967 +C 3.93510 2.18757 -0.81783 +C 3.02406 2.89286 0.14049 +H 0.70072 0.13467 0.98916 +H -0.19690 0.29827 -0.52642 +H 0.27452 1.74600 0.36486 +H 2.08005 -0.14015 -1.04405 +H 2.97471 0.71758 2.09949 +H 4.59849 0.91023 1.41928 +H 2.68989 -1.07262 0.77402 +H 3.72325 2.28197 -1.87730 +H 4.99389 2.15708 -0.58839 +H 3.46621 3.34132 1.02264 +H 2.20149 3.46410 -0.27510 + +15 +-1504.21 +C 0.87167 -1.10587 0.93239 +C 1.12401 -0.36096 -0.35608 +C 0.90169 1.10659 -0.51915 +N -0.32136 1.53783 0.15869 +N -1.48412 0.83430 0.04654 +C -1.40872 -0.45079 -0.13001 +C -0.12262 -1.18608 -0.20331 +H 1.47540 -1.98317 1.13641 +H 0.60121 -0.54653 1.82067 +H 1.90997 -0.72694 -1.00470 +H 1.75847 1.66687 -0.13118 +H 0.81684 1.34246 -1.58590 +H -0.12509 1.73292 1.14132 +H -2.33652 -1.03683 -0.22688 +H -0.16770 -2.11634 -0.75892 + +16 +-1584.43 +C 2.29939 -0.42709 -1.61143 +N 2.34074 0.11700 -0.26019 +C 3.27928 1.23162 -0.14117 +C 3.52000 1.65371 1.32618 +O 3.57384 3.09695 1.38587 +C 2.98111 3.47764 0.20249 +C 2.76704 2.51299 -0.68546 +H 1.59898 -1.26792 -1.64072 +H 3.28041 -0.79918 -1.92481 +H 1.94742 0.31216 -2.33747 +H 2.61486 -0.62373 0.38358 +H 4.24194 0.98311 -0.60554 +H 4.45868 1.24169 1.71308 +H 2.71003 1.32610 1.99141 +H 2.78335 4.53245 0.11020 +H 2.34186 2.65522 -1.66604 + +13 +-1347.27 +C 2.90142 -1.11517 0.51078 +N 2.33477 0.12347 0.02460 +C 3.07497 1.24522 0.01413 +C 2.62798 2.52274 -0.21090 +O 3.70328 3.35830 -0.13547 +C 4.74001 2.51534 0.13105 +N 4.41972 1.24502 0.23329 +H 2.18474 -1.92885 0.36084 +H 3.12050 -1.05078 1.58171 +H 3.81724 -1.37674 -0.02935 +H 1.32387 0.18332 0.07564 +H 1.67388 2.97845 -0.42414 +H 5.71591 2.96753 0.23259 + +15 +-1435.39 +C 2.44048 -0.41691 -1.68240 +N 2.40167 0.06341 -0.30617 +C 3.28546 1.21635 -0.09886 +C 3.42925 1.63076 1.35618 +O 3.56155 3.05725 1.32499 +N 2.85449 3.51852 0.18719 +C 2.68357 2.49201 -0.57844 +H 1.78089 -1.28491 -1.78079 +H 3.44995 -0.72965 -1.96920 +H 2.08637 0.34130 -2.38716 +H 2.69047 -0.69702 0.31058 +H 4.26556 1.08292 -0.57028 +H 4.30982 1.18449 1.82779 +H 2.54643 1.38594 1.95909 +H 2.19474 2.56162 -1.55932 + +13 +-1354.3 +C 3.19187 -1.09819 0.40655 +N 2.59082 0.03115 -0.26175 +C 3.15736 1.24432 -0.15905 +N 2.57139 2.40956 -0.31480 +C 3.58213 3.31519 -0.11527 +C 4.75042 2.65375 0.16188 +O 4.48906 1.31800 0.13931 +H 2.60879 -2.00010 0.19459 +H 3.20534 -0.95273 1.49178 +H 4.21351 -1.27655 0.05470 +H 1.57692 0.04966 -0.25768 +H 3.41401 4.38059 -0.18206 +H 5.76692 2.94496 0.37821 + +15 +-1480.26 +C 1.14345 -0.00598 0.28322 +N 2.54805 0.08210 -0.08249 +C 3.01536 1.24667 -0.30702 +N 2.44133 2.48201 -0.22786 +C 3.45924 3.49643 -0.20591 +C 4.61672 2.75980 -0.85364 +O 4.33226 1.36819 -0.65019 +H 0.83715 -1.05655 0.27491 +H 0.49942 0.52641 -0.42476 +H 0.97651 0.37968 1.29410 +H 1.66618 2.57076 0.41450 +H 3.17479 4.39678 -0.75598 +H 3.69783 3.76715 0.82769 +H 4.67564 2.94694 -1.93136 +H 5.57614 3.01459 -0.39298 + +15 +-1484.45 +C 0.98796 0.22230 -0.04855 +N 2.42387 0.19705 0.04078 +C 3.20322 1.30009 -0.04568 +N 4.46461 1.29658 -0.32513 +C 4.84499 2.70846 -0.21993 +C 3.53885 3.46438 -0.17825 +O 2.57631 2.48344 0.17011 +H 0.59023 -0.78514 0.10578 +H 0.66790 0.56893 -1.03581 +H 0.55469 0.87378 0.71664 +H 2.88143 -0.63500 -0.31158 +H 5.42108 2.86198 0.69928 +H 5.46422 3.02213 -1.06574 +H 3.27606 3.88598 -1.15420 +H 3.54961 4.26820 0.56357 + +13 +-1339.2 +C 0.99701 -0.01651 0.00094 +N 2.45069 -0.03822 0.00863 +C 3.03428 1.10167 0.00769 +N 2.54707 2.38154 0.00135 +C 3.56437 3.26763 0.00350 +C 4.66823 2.53038 0.01144 +O 4.42740 1.14765 0.01476 +H 0.62385 -1.04529 -0.00724 +H 0.60721 0.48135 -0.89321 +H 0.59850 0.47084 0.89699 +H 1.57425 2.63368 -0.00480 +H 3.43388 4.33823 -0.00080 +H 5.70444 2.81534 0.01591 + +18 +-1706.47 +C 1.35888 -0.01900 -0.74957 +N 2.81406 0.03527 -0.77071 +C 3.31837 0.92158 0.27435 +C 4.81254 0.89195 0.20398 +C 5.56588 1.88677 -0.64421 +C 5.61186 1.99042 0.85422 +O 6.84796 1.60127 1.46914 +H 1.00988 -0.71490 -1.51792 +H 0.91884 0.96115 -0.95664 +H 0.98888 -0.38148 0.21466 +H 3.12423 0.38097 -1.67793 +H 3.00433 0.56748 1.26332 +H 2.93582 1.94108 0.13717 +H 5.19817 -0.11848 0.27957 +H 5.00769 2.64593 -1.18015 +H 6.45208 1.54513 -1.16559 +H 5.07384 2.81491 1.31172 +H 7.20727 0.78077 1.09147 + +18 +-1702.87 +C 1.18355 0.12947 0.16846 +N 2.60503 -0.03146 -0.14056 +C 2.77122 -0.76509 -1.39715 +C 3.30478 1.26917 -0.17961 +C 3.82205 1.85621 1.10579 +C 4.78994 1.32961 0.08869 +O 5.53083 2.30280 -0.66438 +H 1.05606 0.63490 1.13178 +H 0.69394 -0.84629 0.25610 +H 0.66085 0.71461 -0.59632 +H 2.29956 -1.75154 -1.33393 +H 3.83307 -0.93552 -1.60461 +H 2.33892 -0.22551 -2.24712 +H 2.92087 1.97145 -0.91732 +H 3.69876 1.28312 2.01782 +H 3.73495 2.92532 1.24536 +H 5.29454 0.39581 0.31781 +H 5.16268 3.19766 -0.57690 + +18 +-1710.02 +C 1.42468 0.13733 -0.84905 +N 2.85375 0.39439 -0.95214 +C 3.47877 0.44427 0.37765 +C 4.97194 0.79373 0.29587 +C 5.88279 -0.06405 -0.58971 +C 6.01993 1.19125 -1.44389 +O 5.21022 1.96902 -0.53122 +H 0.98271 0.12738 -1.85074 +H 0.91496 0.91093 -0.26463 +H 1.23234 -0.84033 -0.39468 +H 3.00333 1.30511 -1.39443 +H 3.36830 -0.52524 0.87725 +H 2.97730 1.19797 0.99674 +H 5.38718 0.95074 1.30019 +H 5.41183 -0.91442 -1.08940 +H 6.80923 -0.38870 -0.10779 +H 7.03398 1.59244 -1.52429 +H 5.56234 1.13570 -2.43593 + +15 +-1509.52 +C 1.05756 1.19130 -0.09709 +N -0.24472 1.28771 0.57262 +N -1.33297 0.85389 -0.10626 +C -1.43720 -0.44017 -0.22158 +C -0.51636 -1.49803 0.34845 +C 0.93510 -1.35386 0.00339 +C 1.59659 -0.20604 -0.21205 +H 1.77662 1.77594 0.48920 +H 1.00876 1.64941 -1.09119 +H -0.38755 2.27289 0.80550 +H -2.32773 -0.81577 -0.75384 +H -0.86397 -2.45045 -0.07222 +H -0.65805 -1.56044 1.43316 +H 1.49205 -2.28610 -0.07577 +H 2.65051 -0.26548 -0.47545 + +21 +-2046.34 +C 0.98158 2.82310 -0.57943 +C 2.46124 2.88954 -0.23389 +C 3.10747 1.50362 -0.26809 +C 4.58846 1.54723 0.06289 +C 4.91365 1.74562 1.52270 +C 5.50999 0.64115 -0.72842 +C 5.53834 2.12318 -0.96645 +H 0.54266 3.82537 -0.56021 +H 0.43989 2.20094 0.13966 +H 0.83049 2.40526 -1.57945 +H 2.57500 3.34058 0.75871 +H 2.96584 3.55679 -0.94339 +H 2.95672 1.06634 -1.26295 +H 2.60112 0.83823 0.44152 +H 5.99447 1.75220 1.70166 +H 4.48158 0.93704 2.12065 +H 4.51406 2.69652 1.88619 +H 5.08791 0.01170 -1.50509 +H 6.36010 0.19269 -0.22601 +H 6.40455 2.67692 -0.62150 +H 5.13384 2.49098 -1.90310 + +18 +-1708.87 +C 1.37777 -0.30934 -0.67614 +N 2.82961 -0.19644 -0.71405 +C 3.30226 0.76050 0.28749 +C 4.80680 0.81058 0.26006 +C 5.55019 -0.43758 0.62637 +C 5.51057 1.87890 -0.54841 +O 5.34718 1.99556 0.87173 +H 1.05171 -1.06169 -1.40093 +H 0.89595 0.63934 -0.93399 +H 1.02871 -0.63143 0.31068 +H 3.11665 0.11836 -1.63956 +H 2.97662 0.45929 1.29055 +H 2.88153 1.75396 0.08575 +H 6.60736 -0.23540 0.82984 +H 5.50227 -1.16412 -0.19146 +H 5.12026 -0.89773 1.52175 +H 4.92296 2.53891 -1.17399 +H 6.50780 1.68032 -0.92118 + +18 +-1705.49 +C 1.46626 -0.07488 -0.77823 +N 2.87790 0.24956 -0.94854 +C 3.48778 0.61941 0.33065 +C 4.97090 0.88380 0.13782 +C 5.78037 1.08455 1.42435 +O 6.76337 0.10873 1.00099 +C 5.87961 -0.33635 -0.06023 +H 1.03451 -0.34341 -1.74778 +H 0.90330 0.77757 -0.38351 +H 1.33420 -0.93254 -0.11046 +H 2.95752 1.02778 -1.60319 +H 3.33989 -0.18421 1.06282 +H 3.00524 1.52142 0.72533 +H 5.16629 1.67966 -0.59366 +H 5.29935 0.77601 2.35808 +H 6.21991 2.07849 1.54699 +H 6.39341 -0.38206 -1.02441 +H 5.44606 -1.31328 0.17599 + +18 +-1697.8 +C 1.13718 0.05437 0.14274 +N 2.58585 -0.03419 -0.07563 +C 2.84135 -0.76284 -1.32382 +C 3.14376 1.33225 -0.18885 +C 3.22151 2.01778 1.18901 +O 4.62547 2.33510 0.97407 +C 4.67968 1.31853 -0.06601 +H 0.91275 0.56096 1.08717 +H 0.70084 -0.94778 0.21792 +H 0.62748 0.59304 -0.66431 +H 2.42572 -1.77498 -1.26659 +H 3.91622 -0.87938 -1.49752 +H 2.40627 -0.25990 -2.19514 +H 2.75148 1.96195 -0.99542 +H 3.10063 1.39087 2.07882 +H 2.61427 2.92156 1.28902 +H 5.21589 1.67401 -0.95011 +H 5.15361 0.40642 0.31188 + +18 +-1707.74 +C 1.19002 -0.22904 -0.45069 +N 2.64122 -0.09856 -0.48261 +C 3.07549 1.05054 0.31319 +C 4.56937 1.10246 0.28613 +O 5.17446 1.62759 1.47949 +C 5.39129 0.23735 1.20576 +C 6.79302 -0.11919 0.86714 +H 0.89046 -1.10068 -1.04008 +H 0.69900 0.65147 -0.87664 +H 0.82775 -0.38297 0.57114 +H 2.94028 0.02918 -1.44835 +H 2.71642 0.95478 1.34554 +H 2.67449 1.98285 -0.10028 +H 4.97788 1.41131 -0.66590 +H 4.89309 -0.49950 1.82097 +H 7.31294 0.69670 0.35320 +H 6.81069 -0.99834 0.21514 +H 7.35230 -0.35820 1.77723 + +18 +-1714.33 +C 1.45146 -0.25414 -0.10109 +N 2.89001 -0.06934 -0.24413 +C 3.33312 1.11314 0.50707 +C 4.82713 1.21853 0.32805 +O 5.54709 0.01773 0.65941 +C 5.40670 2.01193 -0.81294 +C 5.54474 2.51011 0.60048 +H 1.13563 -1.11975 -0.69119 +H 0.89559 0.61806 -0.46008 +H 1.18060 -0.44838 0.94142 +H 3.10700 0.08153 -1.23019 +H 3.11377 0.99048 1.57390 +H 2.82856 2.01867 0.14961 +H 4.96589 -0.74653 0.47428 +H 4.73115 2.53920 -1.47431 +H 6.29239 1.62092 -1.29994 +H 6.52217 2.45427 1.06553 +H 4.96262 3.37503 0.89258 + +18 +-1705.6 +C 1.73863 -0.53066 0.98281 +N 3.10091 -0.35389 0.49469 +C 3.26972 0.97346 -0.10431 +C 4.68967 1.13066 -0.65744 +C 4.89828 2.49375 -1.23949 +C 5.64661 2.68320 -2.53321 +O 4.21343 2.72602 -2.47695 +H 1.63851 -1.52420 1.43027 +H 1.00846 -0.45250 0.17052 +H 1.49589 0.20559 1.75558 +H 3.29480 -1.06704 -0.20875 +H 3.08530 1.74981 0.64812 +H 2.54526 1.11901 -0.91490 +H 4.88125 0.35787 -1.41293 +H 5.42296 0.97962 0.14470 +H 4.90756 3.28746 -0.50457 +H 6.10027 1.82445 -3.01232 +H 6.16638 3.61859 -2.69569 + +18 +-1700.02 +C 0.75277 -0.56519 0.00301 +N 2.13445 -0.20254 -0.32396 +C 2.78941 -1.32371 -1.00008 +C 2.14307 1.01673 -1.14830 +C 3.53059 1.55385 -1.31750 +C 4.29463 1.38511 -2.60595 +O 3.63495 2.61491 -2.28062 +H 0.26034 0.24332 0.55574 +H 0.72842 -1.44665 0.65432 +H 0.15918 -0.78218 -0.89305 +H 2.74147 -2.22711 -0.38059 +H 3.85450 -1.12258 -1.15675 +H 2.33081 -1.54904 -1.97038 +H 1.56210 1.79857 -0.64202 +H 1.66363 0.84058 -2.12150 +H 4.06692 1.67506 -0.38614 +H 3.86623 0.78072 -3.39493 +H 5.37597 1.36975 -2.55953 + +18 +-1706.56 +C 1.56458 -0.19291 0.33362 +N 2.95858 0.15386 0.58143 +C 3.22601 1.59499 0.45515 +C 2.43647 2.44544 1.45522 +C 4.70357 1.77418 0.69479 +C 5.68091 1.87766 -0.44976 +O 5.23106 3.03884 0.26120 +H 1.46015 -1.28240 0.32742 +H 1.21941 0.18149 -0.63573 +H 0.90687 0.18214 1.12402 +H 3.53649 -0.34329 -0.09587 +H 2.97717 1.92286 -0.56363 +H 2.61118 2.11589 2.48379 +H 1.36198 2.40900 1.25642 +H 2.74245 3.49427 1.39089 +H 5.04466 1.39073 1.64746 +H 5.32523 1.74957 -1.46331 +H 6.70093 1.55695 -0.28318 + +20 +-1860.3 +C 1.31270 1.94674 0.92763 +N 2.73189 2.05939 1.25610 +C 3.55516 1.46761 0.19760 +C 5.04942 1.57722 0.52008 +C 5.65532 2.98340 0.39838 +C 5.24550 3.96264 1.49350 +O 3.96016 4.50819 1.24299 +H 0.72002 2.42231 1.71563 +H 1.00040 0.90052 0.85360 +H 1.08160 2.45910 -0.01218 +H 2.90030 1.55352 2.12924 +H 3.35625 1.95839 -0.76116 +H 3.30164 0.40610 0.08871 +H 5.58357 0.93007 -0.18830 +H 5.25449 1.16775 1.51744 +H 5.41069 3.39845 -0.58650 +H 6.74550 2.87012 0.44257 +H 5.94860 4.80122 1.51520 +H 5.25307 3.49548 2.48353 +H 3.33571 3.74788 1.25491 + +16 +-1608.86 +C 1.01645 -0.10381 0.36809 +N 2.45082 -0.13205 0.08082 +C 3.14280 -1.33475 0.17029 +C 2.61636 -2.51882 0.50443 +C 3.04464 1.08991 -0.27403 +C 4.52513 1.09011 -0.57699 +O 2.41730 2.14934 -0.34789 +H 0.58696 0.89604 0.26229 +H 0.84862 -0.43327 1.39866 +H 0.49564 -0.76754 -0.32977 +H 4.20607 -1.31113 -0.05079 +H 1.56998 -2.66317 0.74523 +H 3.24804 -3.40139 0.54477 +H 5.09407 0.77767 0.30261 +H 4.83901 2.10596 -0.83707 +H 4.73923 0.44346 -1.43204 + +18 +-1786.19 +C 1.46741 -0.22760 -0.42520 +C 2.84049 0.07147 0.09969 +C 3.64077 -1.05258 0.70170 +C 4.05280 -0.46022 -0.61833 +C 5.06212 0.64349 -0.67145 +C 4.26160 1.90659 -0.33061 +N 3.11293 1.47753 0.49238 +H 1.11078 0.58201 -1.06958 +H 0.76391 -0.33860 0.40603 +H 1.44862 -1.15218 -1.01112 +H 3.21463 -2.04969 0.69448 +H 4.24606 -0.85115 1.57743 +H 3.93085 -1.01885 -1.53353 +H 5.85164 0.47116 0.06876 +H 5.52315 0.72357 -1.66073 +H 4.87233 2.65774 0.17907 +H 3.87488 2.35687 -1.25237 +H 3.38374 1.50540 1.47536 + +20 +-1851.04 +C 2.07263 -1.40557 1.26673 +N 3.39163 -1.29376 0.63763 +C 3.43520 -2.13306 -0.56212 +C 3.68371 0.11736 0.33263 +C 5.10512 0.38499 -0.17253 +C 6.18008 -0.08924 0.79336 +O 7.45576 0.27153 0.26954 +H 2.03793 -0.82772 2.19758 +H 1.86166 -2.44626 1.53927 +H 1.26929 -1.05138 0.60981 +H 3.17675 -3.16983 -0.31584 +H 4.44467 -2.16883 -0.98474 +H 2.74415 -1.78321 -1.33776 +H 3.54783 0.71250 1.24648 +H 2.96661 0.50819 -0.40212 +H 5.22453 1.46401 -0.33525 +H 5.26565 -0.06771 -1.15768 +H 6.15765 -1.17617 0.91738 +H 6.06476 0.38544 1.77335 +H 8.12057 -0.08920 0.88113 + +16 +-1593.4 +C 1.02834 0.01335 0.01296 +N 2.46540 -0.16647 0.23377 +C 2.93323 -1.54929 0.10373 +C 3.36569 0.88989 0.16044 +C 3.11683 2.20203 0.07571 +C 4.23391 3.16217 0.01456 +O 4.03600 4.36829 -0.07389 +H 0.64235 0.85432 0.59851 +H 0.46245 -0.87251 0.32096 +H 0.82777 0.19654 -1.04778 +H 2.22551 -2.25125 0.55724 +H 3.89450 -1.68918 0.61036 +H 3.05417 -1.80836 -0.95315 +H 4.39796 0.54131 0.18769 +H 2.12153 2.62291 0.04900 +H 5.25051 2.73721 0.05054 + +18 +-1726.03 +C 0.85356 -0.44440 -0.21952 +N 2.30263 -0.29868 -0.38995 +C 2.71775 -0.95109 -1.63854 +C 2.65828 1.13543 -0.39789 +C 4.16860 1.33338 -0.37969 +C 4.92421 0.79125 0.80594 +O 4.75007 1.93028 -1.28860 +H 0.53108 0.00157 0.72683 +H 0.57607 -1.50305 -0.17773 +H 0.29147 0.02831 -1.03373 +H 2.43438 -2.00928 -1.62695 +H 3.80617 -0.92802 -1.75194 +H 2.26598 -0.48359 -2.51998 +H 2.26734 1.63539 0.49811 +H 2.24060 1.65066 -1.27143 +H 4.48441 1.17403 1.72980 +H 5.96725 1.11925 0.75521 +H 4.89925 -0.30102 0.79811 + +18 +-1720.36 +C 1.14217 -1.09942 0.74655 +N 2.21924 -0.38892 0.05317 +C 3.11619 -1.36204 -0.58014 +C 1.70011 0.54358 -0.96757 +C 0.96388 1.73676 -0.36045 +C 0.55157 2.73059 -1.41605 +O 0.65459 2.55259 -2.62513 +H 0.52819 -0.41010 1.33471 +H 1.55464 -1.81961 1.46306 +H 0.49023 -1.64266 0.05264 +H 3.54241 -2.03875 0.16939 +H 3.96259 -0.85441 -1.05663 +H 2.60274 -1.96517 -1.33810 +H 1.05089 0.01825 -1.68139 +H 2.54545 0.93705 -1.54874 +H 1.60935 2.26234 0.35224 +H 0.05235 1.42922 0.16028 +H 0.10181 3.66152 -1.02698 + +16 +-1599.87 +C 0.94668 0.40897 0.14266 +N 2.39573 0.46760 0.14833 +C 3.14348 -0.77079 0.00709 +C 3.24764 -1.11269 -1.44864 +C 2.79102 -2.24375 -2.00354 +C 3.06368 1.66560 0.28813 +O 4.28014 1.81340 0.30646 +H 0.51309 1.41258 0.16426 +H 0.61688 -0.13867 1.02994 +H 0.60283 -0.10796 -0.75692 +H 2.63855 -1.55323 0.58421 +H 4.15183 -0.65161 0.41766 +H 3.75492 -0.38295 -2.07683 +H 2.29297 -3.00928 -1.41710 +H 2.91694 -2.42764 -3.06651 +H 2.38393 2.52741 0.38953 + +14 +-1441.28 +C 1.17702 0.10146 -0.23445 +N 2.59929 0.18560 0.03801 +C 3.37144 -1.04346 0.07396 +C 3.75840 -1.46548 -1.27851 +C 4.07943 -1.80478 -2.38436 +C 3.23327 1.41051 0.04721 +O 2.69307 2.50156 -0.07948 +H 0.70230 1.08543 -0.19132 +H 0.71117 -0.54909 0.51136 +H 1.02750 -0.31907 -1.23294 +H 2.78041 -1.81639 0.57655 +H 4.27329 -0.87651 0.67402 +H 4.36408 -2.09899 -3.36893 +H 4.32194 1.32756 0.20475 + +16 +-1602.21 +C 1.18572 -0.30924 -0.10290 +N 2.61907 -0.18906 0.05801 +C 3.30154 1.00336 0.09876 +C 4.62475 1.21030 0.01045 +C 5.68599 0.16940 -0.14676 +C 5.09225 2.62047 0.08333 +O 6.27519 2.93133 -0.00194 +H 0.88558 -1.35413 0.01899 +H 0.88234 0.02327 -1.10026 +H 0.65730 0.28683 0.64775 +H 3.15825 -0.99953 -0.23697 +H 2.62225 1.84646 0.22587 +H 5.28318 -0.84721 -0.15428 +H 6.40331 0.22789 0.67885 +H 6.22782 0.31626 -1.08697 +H 4.30910 3.38536 0.21614 + +16 +-1603.6 +C 1.12610 -1.11042 0.31812 +N 2.33893 -0.42051 -0.06240 +C 2.60378 0.90134 0.19652 +C 3.78310 1.51321 0.03717 +C 4.03029 2.95043 0.32664 +C 2.93776 3.79351 0.92921 +O 5.13585 3.42313 0.06299 +H 1.12552 -2.12016 -0.10349 +H 0.24379 -0.58342 -0.05948 +H 1.05396 -1.19085 1.40726 +H 3.14883 -1.01133 -0.23971 +H 1.72719 1.43981 0.54996 +H 4.64887 0.97589 -0.33377 +H 2.56957 3.33571 1.85091 +H 2.12563 3.92486 0.21016 +H 3.34142 4.77854 1.18231 + +16 +-1580.58 +C 1.70123 -0.37130 1.52077 +N 3.06585 0.09883 1.33774 +C 3.11840 1.44002 0.73779 +C 2.91850 2.49861 1.78404 +C 2.14746 3.58334 1.63202 +C 4.50146 1.65838 0.11072 +O 5.25076 0.75159 -0.25130 +H 1.72065 -1.38687 1.92623 +H 1.15217 -0.39959 0.57466 +H 1.15481 0.25341 2.23425 +H 3.57302 -0.54136 0.71909 +H 2.39847 1.54068 -0.08443 +H 3.43792 2.35047 2.72991 +H 1.60262 3.78014 0.71432 +H 2.04303 4.30481 2.43933 +H 4.75403 2.70843 -0.12085 + +20 +-1860.47 +C 0.68668 0.21776 1.19290 +N 1.90618 0.70931 1.82600 +C 2.80978 1.39465 0.88297 +C 2.17571 2.64366 0.26224 +C 4.13527 1.74362 1.60018 +C 4.00604 2.70893 2.77908 +O 3.21561 2.15246 3.81966 +H 0.12304 -0.38146 1.91602 +H 0.90651 -0.42006 0.33045 +H 0.03251 1.03822 0.88246 +H 2.40246 -0.09832 2.21369 +H 3.06310 0.70031 0.07063 +H 1.75512 3.30888 1.02317 +H 1.37063 2.37735 -0.43048 +H 2.91732 3.21120 -0.31098 +H 4.83291 2.17300 0.86964 +H 4.59107 0.81087 1.95920 +H 3.56555 3.66300 2.47624 +H 4.99664 2.92046 3.19365 +H 2.42250 1.77221 3.38255 + +15 +-1512.58 +C 1.45652 0.11895 0.52487 +C 2.72978 -0.09891 -0.23261 +C 3.44261 1.08836 -0.83176 +C 4.04240 0.36753 0.34425 +C 4.87029 -0.83194 0.17401 +N 4.24923 -1.81373 -0.39810 +N 2.97849 -1.44601 -0.79312 +H 1.40243 1.12628 0.95194 +H 1.36962 -0.59852 1.34757 +H 0.59482 -0.01211 -0.13755 +H 3.03540 2.07882 -0.66574 +H 3.90542 0.96477 -1.80495 +H 4.04245 0.84476 1.31412 +H 5.90484 -0.87517 0.54273 +H 2.29862 -2.15219 -0.50478 + +16 +-1599.47 +C 0.95796 0.54540 -1.13790 +N 2.25663 0.59286 -0.50467 +C 3.05738 1.70761 -0.28890 +C 2.49057 3.04020 -0.72638 +C 4.26531 1.55992 0.28868 +C 5.24875 2.62519 0.57349 +O 6.30990 2.37248 1.13607 +H 0.60812 -0.49044 -1.18681 +H 1.00573 0.93416 -2.15962 +H 0.22413 1.12119 -0.56591 +H 2.64544 -0.30632 -0.22968 +H 1.49855 3.19384 -0.28782 +H 2.39585 3.06849 -1.81707 +H 3.09246 3.89960 -0.42785 +H 4.61277 0.57680 0.59197 +H 4.99924 3.64595 0.25648 + +20 +-1859.41 +C 2.87289 -0.78467 1.08721 +N 2.57458 0.05238 -0.06930 +C 3.04985 1.45812 0.02103 +C 2.56222 2.14680 -1.27150 +C 2.45660 2.20909 1.22393 +C 4.60009 1.51969 0.06667 +O 5.15960 0.70353 -0.96323 +H 2.49596 -1.79464 0.89768 +H 2.38582 -0.42325 1.99675 +H 3.94809 -0.87654 1.26228 +H 1.56234 0.05517 -0.21161 +H 2.93832 1.64255 -2.16846 +H 2.90262 3.18856 -1.31320 +H 1.46733 2.15743 -1.33122 +H 2.82851 1.81456 2.17576 +H 1.36320 2.14303 1.23469 +H 2.72284 3.27107 1.18959 +H 4.98942 1.16197 1.02510 +H 4.96240 2.54254 -0.07740 +H 4.51861 -0.02985 -1.06978 + +18 +-1726.13 +C 2.96972 -0.51697 1.39472 +N 2.57971 0.20089 0.18560 +C 3.06162 1.60124 0.11515 +C 2.54196 2.19133 -1.20450 +C 2.56570 2.45983 1.28487 +C 4.59292 1.60918 0.02635 +O 5.32534 2.36290 0.66441 +H 2.62811 -1.55427 1.31549 +H 2.50997 -0.09235 2.29162 +H 4.05565 -0.54635 1.52268 +H 1.56030 0.19741 0.12480 +H 2.88308 1.60834 -2.06866 +H 2.90747 3.21547 -1.34800 +H 1.44643 2.22125 -1.22901 +H 3.01616 2.15618 2.23647 +H 1.47656 2.40368 1.38861 +H 2.82940 3.51412 1.13680 +H 5.02507 0.89916 -0.70108 + +20 +-1858.9 +C 1.24638 -0.27793 0.15683 +N 2.68797 -0.06963 0.07824 +C 3.07493 1.36053 0.12216 +C 2.54090 2.09736 1.35407 +C 4.62191 1.49945 0.02175 +C 5.39690 0.89842 1.19311 +O 5.07640 0.87973 -1.19029 +H 1.02786 -1.33717 -0.01200 +H 0.71181 0.29911 -0.60396 +H 0.85573 -0.02832 1.14744 +H 3.00277 -0.43774 -0.82104 +H 2.65389 1.83778 -0.77334 +H 2.78754 1.57200 2.28261 +H 1.45212 2.20820 1.31000 +H 2.96153 3.10718 1.41356 +H 4.87662 2.56227 -0.05990 +H 5.21021 -0.17644 1.28841 +H 5.14551 1.38385 2.13972 +H 6.47399 1.01064 1.02703 +H 5.06592 -0.07953 -1.02693 + +18 +-1733.09 +C 2.94488 -1.17466 0.95355 +N 2.78632 0.17419 1.48168 +C 3.14165 1.20731 0.48873 +C 2.70569 2.57337 1.00947 +C 4.65875 1.22630 0.25853 +C 5.12329 1.20882 -1.17381 +O 5.46424 1.22052 1.19239 +H 2.64100 -1.89858 1.71487 +H 3.98251 -1.39176 0.68296 +H 2.30743 -1.33189 0.07783 +H 3.40856 0.29021 2.28766 +H 2.62716 1.00983 -0.45873 +H 3.18924 2.81690 1.96311 +H 1.62125 2.60805 1.16003 +H 2.97366 3.36202 0.29857 +H 4.61316 1.99274 -1.73772 +H 4.90953 0.22986 -1.60951 +H 6.19968 1.39320 -1.21352 + +18 +-1726.23 +C 0.93795 -0.02228 0.14409 +N 2.39389 0.07075 0.17428 +C 2.88411 1.46493 0.22008 +C 2.45303 2.16699 1.51498 +C 4.41715 1.42323 0.11790 +C 5.03868 2.77157 -0.15660 +O 4.41734 3.77606 -0.48663 +H 0.64920 -1.06466 -0.02584 +H 0.50960 0.57827 -0.66460 +H 0.49264 0.27695 1.09710 +H 2.75233 -0.37703 -0.67012 +H 2.48114 2.01652 -0.63878 +H 2.75473 1.59338 2.39858 +H 1.36784 2.30586 1.55395 +H 2.89955 3.16281 1.59851 +H 4.73737 0.77084 -0.70392 +H 4.85784 1.03282 1.04311 +H 6.14053 2.79478 -0.08946 + +18 +-1714.03 +C 1.11864 -0.25601 -0.02625 +N 2.56964 -0.12610 0.00282 +C 2.96814 1.26939 -0.15286 +C 4.46156 1.35881 -0.08392 +C 5.23546 1.86873 -1.05635 +C 6.72267 1.96708 -0.98495 +O 7.26695 1.21298 -2.05524 +H 0.84442 -1.30715 0.10519 +H 0.70505 0.08255 -0.98195 +H 0.65261 0.31027 0.78649 +H 2.96435 -0.66425 -0.76796 +H 2.55116 1.87661 0.65918 +H 2.59516 1.67316 -1.10173 +H 4.91649 0.98752 0.83262 +H 4.78091 2.24788 -1.96900 +H 7.12730 1.58363 -0.04311 +H 7.03815 3.00823 -1.09781 +H 6.92682 0.30730 -1.95546 + +16 +-1587.07 +C 1.27628 -0.42988 0.03503 +N 2.72558 -0.28257 -0.00806 +C 3.09945 1.10483 -0.25862 +C 4.59187 1.21298 -0.23225 +C 5.32418 1.64308 -1.26955 +C 6.79424 1.71857 -1.17005 +O 7.47389 2.10619 -2.11296 +H 1.02227 -1.47827 0.22011 +H 0.81423 -0.13437 -0.91284 +H 0.84124 0.16279 0.84621 +H 3.09082 -0.86392 -0.76236 +H 2.69549 1.75648 0.52541 +H 2.69653 1.44601 -1.21989 +H 5.06894 0.92201 0.70168 +H 4.89233 1.94403 -2.21665 +H 7.23937 1.40921 -0.21021 + +18 +-1716.5 +C 1.33274 -0.13986 -0.00703 +N 2.75147 -0.41309 -0.20828 +C 3.53504 0.82085 -0.10045 +C 5.00254 0.51284 -0.25962 +C 5.72521 1.02062 -1.27631 +C 5.63490 -0.35098 0.80188 +O 5.10066 -1.66563 0.75066 +H 0.76993 -1.07661 -0.06908 +H 0.94325 0.53867 -0.77362 +H 1.14693 0.29173 0.98215 +H 2.87689 -0.78105 -1.15447 +H 3.38180 1.28661 0.88126 +H 3.20418 1.54163 -0.85845 +H 5.27711 1.65540 -2.03426 +H 6.78398 0.80321 -1.38042 +H 5.44599 0.06583 1.79660 +H 6.71945 -0.42674 0.67671 +H 4.13955 -1.55438 0.58902 + +16 +-1586.31 +C 2.58025 -0.43050 1.15902 +N 3.83200 -1.10802 0.84143 +C 4.66618 -0.26843 -0.03019 +C 6.01742 -0.86157 -0.33414 +C 6.54643 -1.99054 0.16782 +C 6.84754 -0.09452 -1.30146 +O 6.45803 0.94027 -1.83088 +H 1.97817 -1.06800 1.81385 +H 1.99457 -0.22696 0.25650 +H 2.75999 0.50996 1.68985 +H 3.61483 -1.97034 0.34271 +H 4.82564 0.70514 0.45064 +H 4.13251 -0.09611 -0.97344 +H 6.00049 -2.58870 0.89177 +H 7.53396 -2.34820 -0.10510 +H 7.84389 -0.51293 -1.52302 + +15 +-1529.06 +C 1.36340 0.19519 0.49465 +C 2.66879 -0.10586 -0.16406 +C 3.46775 1.00304 -0.79420 +C 3.97540 0.37434 0.47426 +N 4.86628 -0.77314 0.43329 +C 4.21751 -1.72912 -0.16714 +N 2.93489 -1.49436 -0.60458 +H 1.32238 1.22329 0.86953 +H 1.19509 -0.47871 1.34078 +H 0.54307 0.06241 -0.21759 +H 3.08853 2.01608 -0.73275 +H 4.00695 0.79956 -1.71206 +H 4.01138 1.00368 1.35274 +H 4.59865 -2.75111 -0.31579 +H 2.26611 -2.23667 -0.43504 + +20 +-1860.91 +C 1.29811 2.51011 0.32038 +N 2.70704 2.34782 0.66957 +C 3.41876 1.59290 -0.37138 +C 4.91472 1.43631 -0.02823 +C 5.59660 0.55984 -1.07931 +C 5.63806 2.78859 0.06327 +O 5.15644 3.56090 1.15619 +H 0.78495 3.04355 1.12626 +H 0.80250 1.54366 0.18699 +H 1.18474 3.10256 -0.59282 +H 2.76465 1.82609 1.54808 +H 3.31902 2.10690 -1.33592 +H 2.96658 0.59827 -0.47604 +H 4.99239 0.93389 0.94464 +H 5.52779 1.00405 -2.07666 +H 5.13500 -0.43351 -1.11794 +H 6.65855 0.42180 -0.84411 +H 5.50954 3.37231 -0.85444 +H 6.71223 2.64128 0.21931 +H 4.17602 3.52890 1.09092 + +20 +-1861.66 +C 1.25322 1.09854 -1.32408 +N 2.60942 1.61757 -1.17357 +C 3.29863 0.94313 -0.05636 +C 4.78813 1.36241 0.04353 +C 5.39524 0.82752 1.34133 +C 5.60344 0.87035 -1.15676 +O 4.87075 2.79326 0.08968 +H 0.75358 1.62143 -2.14526 +H 0.66162 1.25394 -0.41618 +H 1.26266 0.03197 -1.56886 +H 2.54180 2.61042 -0.94301 +H 3.23788 -0.14609 -0.17317 +H 2.78248 1.21271 0.87407 +H 4.85615 1.21503 2.21358 +H 6.43511 1.15726 1.45140 +H 5.37223 -0.26697 1.37721 +H 5.23091 1.29469 -2.09557 +H 5.58166 -0.22123 -1.23723 +H 6.64839 1.19054 -1.07163 +H 4.58934 3.10191 -0.79032 + +18 +-1725.56 +C 1.97322 -0.58456 0.58486 +N 3.43109 -0.60180 0.51564 +C 3.93007 0.64364 -0.08322 +C 5.46290 0.68929 -0.13150 +C 6.07883 -0.41242 -0.99163 +C 5.92918 2.02925 -0.67536 +O 5.18541 2.92041 -1.07382 +H 1.61797 -1.52411 1.01922 +H 1.52705 -0.48487 -0.41033 +H 1.61550 0.23035 1.22216 +H 3.71477 -1.39640 -0.05583 +H 3.57253 1.49469 0.51061 +H 3.52332 0.75974 -1.09582 +H 5.86385 0.61324 0.88695 +H 5.70497 -0.36607 -2.02068 +H 5.85997 -1.40673 -0.59067 +H 7.16932 -0.31136 -1.03546 +H 7.02443 2.17816 -0.67949 + +16 +-1557.43 +C 1.01416 -0.02369 -0.06338 +N 2.46867 0.01089 -0.04242 +C 2.96070 1.38568 0.00000 +C 4.40470 1.38568 0.00000 +C 5.59486 1.38568 0.00000 +C 7.03886 1.38568 0.00000 +O 7.52660 2.70483 -0.20539 +H 0.67474 -1.06392 -0.08753 +H 0.61199 0.48176 -0.94742 +H 0.59331 0.43821 0.83567 +H 2.83195 -0.44155 -0.87964 +H 2.59345 1.88683 0.90304 +H 2.59080 1.94846 -0.86515 +H 7.43818 0.74815 -0.79455 +H 7.43702 1.02413 0.95239 +H 7.04984 3.06042 -0.97406 + +14 +-1425.52 +C 1.01760 -0.02824 -0.02356 +N 2.47332 0.00929 -0.04282 +C 2.96070 1.38568 0.00000 +C 4.40470 1.38568 0.00000 +C 5.59486 1.38568 0.00000 +C 7.03523 1.37626 0.00608 +O 7.67200 2.30705 -0.46707 +H 0.67980 -1.06869 -0.05524 +H 0.59010 0.49077 -0.88763 +H 0.62178 0.41795 0.89452 +H 2.80780 -0.42946 -0.89999 +H 2.59508 1.88522 0.90469 +H 2.58754 1.94843 -0.86369 +H 7.50584 0.48854 0.45694 + +20 +-1862.4 +C 1.00682 1.67721 1.39185 +N 2.44129 1.93870 1.32557 +C 3.01497 1.39289 0.08945 +C 4.51828 1.69077 -0.00357 +C 4.89866 3.17846 -0.00874 +C 4.30036 3.95817 -1.17079 +O 4.50932 3.80291 1.21232 +H 0.60658 2.08842 2.32305 +H 0.79411 0.60381 1.37778 +H 0.47923 2.15997 0.56368 +H 2.89121 1.48404 2.12479 +H 2.50202 1.80941 -0.78461 +H 2.87306 0.30513 0.06412 +H 4.90931 1.21895 -0.91273 +H 5.01735 1.20659 0.84603 +H 5.98984 3.25470 -0.06686 +H 3.20919 4.02181 -1.09757 +H 4.56727 3.50778 -2.13193 +H 4.66698 4.99157 -1.15925 +H 3.59158 3.49998 1.39081 + +18 +-1733. +C 1.92944 -0.62306 0.61306 +N 3.29807 -0.56121 0.11296 +C 3.82735 0.80373 0.21988 +C 5.27981 0.83183 -0.24618 +C 5.87500 2.22182 -0.14619 +C 7.33966 2.34278 -0.47731 +O 5.20873 3.21307 0.15143 +H 1.55662 -1.64825 0.52591 +H 1.26265 0.02809 0.03854 +H 1.88128 -0.34414 1.67060 +H 3.30373 -0.85205 -0.86472 +H 3.77395 1.14720 1.26047 +H 3.22546 1.49009 -0.38858 +H 5.35406 0.50892 -1.29089 +H 5.88506 0.15892 0.37231 +H 7.91772 1.66538 0.15614 +H 7.67665 3.36663 -0.29300 +H 7.49648 2.09960 -1.53105 + +18 +-1726.38 +C 0.88379 2.32617 -0.54444 +N 1.80787 1.33217 -0.01084 +C 3.19047 1.80835 -0.10557 +C 4.17081 0.74888 0.41044 +C 4.12312 -0.57063 -0.35774 +C 4.59961 -0.45701 -1.78516 +O 5.21071 0.50318 -2.24341 +H -0.13975 1.94516 -0.47612 +H 1.08859 2.53129 -1.60025 +H 0.93351 3.26339 0.01936 +H 1.57820 1.15945 0.96797 +H 3.31194 2.71751 0.49607 +H 3.43144 2.06754 -1.14215 +H 3.95889 0.54662 1.46795 +H 5.18581 1.16309 0.36997 +H 3.10929 -0.98321 -0.37244 +H 4.76834 -1.30641 0.13529 +H 4.41666 -1.34955 -2.40806 + +15 +-1428.17 +C 0.81593 2.15993 -0.63434 +N 2.07305 1.59914 -0.14806 +C 3.07696 2.39939 -0.22963 +C 4.41489 1.98798 0.23351 +C 5.43231 2.85315 0.17076 +N 6.72672 2.62685 0.56755 +O 7.72013 3.44077 0.03694 +H -0.00722 1.77476 -0.02426 +H 0.64351 1.85139 -1.67005 +H 0.77795 3.25388 -0.57820 +H 2.99470 3.42015 -0.64464 +H 4.51487 0.98277 0.62267 +H 5.29197 3.85916 -0.21844 +H 6.98638 1.63921 0.62717 +H 7.88333 4.08548 0.75208 + +15 +-1434.55 +C 1.28625 0.18650 0.33474 +N 2.73577 0.06094 0.15054 +C 3.35063 -1.18464 0.23537 +C 2.81631 -2.38721 0.47504 +C 3.44452 1.21138 -0.17601 +N 2.98465 2.41272 -0.33089 +O 4.04261 3.27102 -0.65712 +H 0.95416 1.22723 0.41230 +H 0.96928 -0.30962 1.25936 +H 0.75807 -0.27021 -0.50970 +H 4.42730 -1.13338 0.07489 +H 1.75563 -2.53118 0.64139 +H 3.44712 -3.26997 0.50674 +H 4.52533 1.01693 -0.30879 +H 3.59145 4.13084 -0.74658 + +18 +-1788.35 +C 1.46944 0.27625 -0.36192 +C 2.81751 -0.08472 0.17123 +C 3.07795 -1.53093 0.51903 +C 4.22970 -1.93452 -0.41047 +C 5.06319 -0.65941 -0.58608 +C 4.05685 0.44906 -0.49334 +N 3.62368 0.96548 0.79497 +H 1.41438 1.32684 -0.66797 +H 0.70280 0.10812 0.40204 +H 1.22331 -0.33945 -1.23399 +H 2.20400 -2.16992 0.35479 +H 3.37578 -1.62847 1.57007 +H 4.81529 -2.77102 -0.01909 +H 3.81988 -2.23370 -1.38304 +H 5.81396 -0.57230 0.20811 +H 5.58183 -0.65960 -1.55004 +H 3.97608 1.08772 -1.35977 +H 4.18941 0.59748 1.56053 + +15 +-1493.39 +C 1.04995 -0.00046 -0.23439 +N 2.49421 0.06431 -0.02438 +C 3.21382 -1.11066 0.17165 +C 2.72619 -2.35412 0.08776 +C 3.04850 1.34069 0.06958 +N 4.40704 1.40833 0.13264 +O 2.41162 2.39044 0.08841 +H 0.61025 0.98715 -0.40050 +H 0.57711 -0.44027 0.64988 +H 0.83709 -0.60983 -1.11877 +H 4.26129 -0.99910 0.44053 +H 1.69503 -2.57704 -0.15791 +H 3.37507 -3.20461 0.27488 +H 4.90748 0.79362 -0.49188 +H 4.73968 2.36439 0.11616 + +17 +-1572.16 +C 0.98319 -0.10069 0.11131 +N 2.43503 -0.00622 0.14628 +C 3.15535 -1.19823 -0.29069 +C 3.09858 1.22195 0.17005 +C 2.32717 2.47438 0.57195 +N 4.35956 1.29683 -0.17463 +O 4.84865 2.60684 -0.13552 +H 0.57105 0.55431 -0.66359 +H 0.55838 0.17775 1.08070 +H 0.64229 -1.11874 -0.10620 +H 2.63103 -2.11165 0.01046 +H 4.15196 -1.24836 0.16104 +H 3.25909 -1.20208 -1.38048 +H 1.40821 2.23657 1.10978 +H 2.07600 3.04079 -0.32945 +H 2.93194 3.10027 1.23471 +H 5.77889 2.48556 -0.39872 + +17 +-1564.14 +C 0.92636 -0.28170 0.28376 +N 2.25826 -0.33703 -0.32816 +C 2.32961 -1.47515 -1.24769 +C 2.55952 0.91005 -1.05796 +C 2.73909 2.04763 -0.08061 +N 1.98670 3.10172 -0.13535 +O 2.37910 3.98861 0.87482 +H 0.86826 0.51197 1.03625 +H 0.70933 -1.21785 0.81118 +H 0.13631 -0.11529 -0.45782 +H 2.13900 -2.41386 -0.71478 +H 3.33375 -1.55999 -1.67851 +H 1.60765 -1.39102 -2.06845 +H 1.78447 1.15624 -1.79275 +H 3.51742 0.81234 -1.58285 +H 3.54322 1.94191 0.66951 +H 1.75511 4.72952 0.75691 + +17 +-1620.3 +C 1.39672 -0.38605 0.22854 +N 2.54082 -0.28783 -0.68499 +C 2.30588 -1.15073 -1.84998 +C 2.70546 1.13076 -1.10912 +C 4.03996 1.35536 -1.82307 +N 5.08246 0.60767 -1.35057 +O 4.20257 2.18723 -2.70976 +H 1.56335 0.22521 1.12214 +H 1.26894 -1.41779 0.57453 +H 0.46126 -0.06113 -0.24295 +H 2.17314 -2.19065 -1.53109 +H 3.16602 -1.14531 -2.52746 +H 1.41847 -0.84950 -2.41784 +H 2.71882 1.78778 -0.23020 +H 1.88702 1.44756 -1.76709 +H 4.85867 -0.20131 -0.78109 +H 5.96172 0.64964 -1.84322 + +15 +-1494.52 +C 1.71873 -0.92529 1.19732 +N 2.73274 -0.34569 0.34250 +C 3.23581 0.92426 0.50006 +C 4.32743 1.42917 -0.08650 +C 4.73253 2.82556 0.18553 +N 5.82118 3.22872 -0.52386 +O 4.16189 3.57009 0.96809 +H 1.34026 -1.84800 0.74766 +H 0.87507 -0.24005 1.32784 +H 2.13753 -1.16559 2.17921 +H 3.34969 -1.00960 -0.11807 +H 2.64160 1.54406 1.17332 +H 4.92490 0.83819 -0.76536 +H 6.30414 2.65070 -1.19463 +H 6.13432 4.18053 -0.38710 + +17 +-1570.27 +C 1.29571 -0.16708 0.38246 +N 2.69769 0.08577 0.68755 +C 3.09200 1.48082 0.42274 +C 2.38244 2.49150 1.31999 +C 4.58314 1.58264 0.69475 +N 5.41680 1.88241 -0.25057 +O 6.71068 1.91083 0.28223 +H 1.09166 -1.23794 0.48282 +H 1.04366 0.12579 -0.64347 +H 0.63077 0.35029 1.08061 +H 3.26764 -0.51954 0.09245 +H 2.91684 1.72976 -0.63092 +H 2.48058 2.22599 2.37948 +H 1.31701 2.56347 1.08128 +H 2.81628 3.49032 1.19519 +H 4.92156 1.38738 1.72892 +H 7.25279 2.14991 -0.49294 + +17 +-1625.88 +C 1.72404 -0.35106 1.04816 +N 3.04982 0.15074 0.70461 +C 3.01352 1.56423 0.23641 +C 2.53221 2.53575 1.31167 +C 4.43946 1.97551 -0.18499 +N 5.43447 1.48943 0.61793 +O 4.68332 2.72115 -1.12547 +H 1.78978 -1.42305 1.25964 +H 1.01327 -0.21511 0.22709 +H 1.33413 0.12792 1.95093 +H 3.41021 -0.41338 -0.06881 +H 2.38121 1.63574 -0.65709 +H 3.09235 2.41282 2.24545 +H 1.46830 2.39919 1.52913 +H 2.66983 3.57277 0.98525 +H 5.20476 0.74096 1.26305 +H 6.39522 1.66311 0.36177 + +17 +-1573.23 +C 1.03188 -0.01098 -0.14850 +N 2.47429 -0.08976 0.03670 +C 3.08294 1.24417 -0.05187 +C 4.59015 1.08840 0.09026 +C 5.15941 0.98316 1.48459 +N 5.30540 0.99320 -0.99552 +O 6.66114 0.81457 -0.69815 +H 0.60264 -1.01558 -0.09047 +H 0.77371 0.40933 -1.12548 +H 0.56620 0.59290 0.63642 +H 2.87494 -0.66899 -0.70476 +H 2.71588 1.89917 0.74553 +H 2.86489 1.71183 -1.01930 +H 4.39692 1.22112 2.23155 +H 5.98997 1.68455 1.60483 +H 5.51377 -0.03749 1.65594 +H 7.06221 0.73976 -1.58411 + +17 +-1569.91 +C 1.85070 -0.66502 0.35785 +N 3.23390 -0.22073 0.24399 +C 3.30523 1.21390 -0.04309 +C 4.76217 1.65314 -0.14377 +C 4.81884 3.13474 -0.38120 +N 5.27872 3.61136 -1.49156 +O 5.21455 5.00868 -1.44234 +H 1.83010 -1.73790 0.57264 +H 1.29686 -0.49642 -0.57112 +H 1.33803 -0.15492 1.17948 +H 3.69052 -0.74064 -0.50654 +H 2.80693 1.77997 0.75383 +H 2.78554 1.44303 -0.98229 +H 5.27562 1.12898 -0.95698 +H 5.29327 1.44678 0.79209 +H 4.44662 3.79046 0.42655 +H 5.61167 5.26600 -2.29649 + +17 +-1624.43 +C 1.71623 -0.93861 0.25247 +N 3.15926 -0.72706 0.24780 +C 3.47513 0.67251 -0.06851 +C 4.98586 0.88741 -0.04248 +C 5.34141 2.31922 -0.37096 +N 6.68127 2.58023 -0.35552 +O 4.53392 3.19794 -0.64478 +H 1.50256 -1.98169 0.50469 +H 1.27852 -0.73287 -0.72973 +H 1.22536 -0.31081 1.00293 +H 3.57867 -1.33654 -0.45419 +H 3.00111 1.33693 0.66464 +H 3.07971 0.93326 -1.05819 +H 5.47637 0.23598 -0.77575 +H 5.38595 0.65153 0.95098 +H 7.37383 1.89526 -0.08780 +H 6.97859 3.52730 -0.55006 + +16 +-1647.96 +C 1.40974 0.41443 -0.44397 +C 2.64558 -0.08862 0.22586 +C 2.82921 -1.60008 0.35135 +C 4.29643 -1.84243 0.07565 +C 4.90876 -0.67006 -0.17171 +C 4.01265 0.49111 -0.11615 +N 3.35527 0.81957 1.13794 +H 1.44064 1.49764 -0.60440 +H 0.53071 0.18919 0.16862 +H 1.27766 -0.06336 -1.42009 +H 2.22233 -2.13634 -0.38595 +H 2.55849 -1.94299 1.35516 +H 4.76881 -2.81249 0.08440 +H 5.96295 -0.57014 -0.39485 +H 4.08993 1.25509 -0.87831 +H 3.78035 0.30404 1.90985 + +20 +-1847.52 +C 2.60279 -1.74783 0.08232 +N 3.77169 -0.91099 -0.15731 +C 3.41766 0.51140 -0.09581 +C 4.66215 1.36082 -0.36020 +C 4.37127 2.85162 -0.22236 +O 3.40842 3.24244 -1.20078 +C 3.12558 4.63436 -1.13058 +H 2.89509 -2.80141 0.03905 +H 1.82829 -1.58174 -0.67316 +H 2.18113 -1.56358 1.07540 +H 4.14691 -1.12052 -1.08281 +H 3.01801 0.75048 0.89682 +H 2.64386 0.73858 -0.83876 +H 5.02801 1.15720 -1.37432 +H 5.45865 1.08916 0.34211 +H 5.29701 3.41741 -0.37937 +H 3.98920 3.07428 0.78086 +H 2.37843 4.87186 -1.89187 +H 4.02838 5.21825 -1.33218 +H 2.71953 4.89375 -0.14852 + +20 +-1849.75 +C 0.95660 -0.41399 0.03535 +N 2.36418 -0.19290 0.33525 +C 2.71357 1.23977 0.40704 +C 2.18300 1.88484 1.68629 +C 4.25068 1.38567 0.34622 +O 4.72536 0.86153 -0.90225 +C 6.14013 0.96794 -1.00319 +H 0.77961 -1.48680 -0.09764 +H 0.65266 0.09010 -0.88846 +H 0.31130 -0.08326 0.85513 +H 2.92824 -0.59381 -0.42081 +H 2.29885 1.75476 -0.46908 +H 2.53726 1.35520 2.57775 +H 1.08840 1.89413 1.70893 +H 2.51659 2.92546 1.76117 +H 4.72394 0.84328 1.17477 +H 4.52858 2.44505 0.41416 +H 6.44994 0.53689 -1.95919 +H 6.62593 0.41303 -0.19575 +H 6.44595 2.01773 -0.97771 + +18 +-1709.39 +C 1.34573 -0.71325 0.23750 +N 2.74445 -0.30558 0.25408 +C 2.89503 1.05078 -0.26642 +C 4.33206 1.46138 -0.17653 +C 5.05819 1.84544 -1.23697 +O 6.35799 2.26258 -1.28852 +C 7.06762 2.33244 -0.05677 +H 1.26024 -1.73978 0.60806 +H 0.92936 -0.68591 -0.77520 +H 0.74084 -0.07616 0.89071 +H 3.28229 -0.94036 -0.33587 +H 2.30207 1.75285 0.33216 +H 2.53493 1.10573 -1.30119 +H 4.75657 1.45043 0.82151 +H 4.64922 1.86411 -2.24187 +H 8.07585 2.69884 -0.26980 +H 7.15686 1.34138 0.40048 +H 6.59063 3.03896 0.63075 + +18 +-1710.27 +C 1.52230 0.38838 1.83600 +N 2.94947 0.10902 1.81417 +C 3.49593 0.26927 0.46340 +C 4.95355 -0.14548 0.42598 +C 5.92495 0.74237 0.15034 +O 5.13864 -1.49136 0.68089 +C 6.47269 -1.98321 0.71687 +H 1.13928 0.25069 2.85168 +H 0.96812 -0.28460 1.17393 +H 1.31871 1.42395 1.54539 +H 3.11483 -0.85813 2.09627 +H 3.38271 1.31206 0.14273 +H 2.94442 -0.35457 -0.25172 +H 5.68415 1.78523 -0.03400 +H 6.97488 0.48241 0.11048 +H 6.43174 -3.05017 0.95602 +H 7.05470 -1.48549 1.49954 +H 6.95546 -1.87626 -0.26001 + +20 +-1848.92 +C 3.55111 -2.51071 -1.15213 +N 4.15845 -1.27818 -1.62766 +C 4.14415 -0.23897 -0.58797 +C 4.65758 1.12251 -1.11579 +C 6.08843 1.01975 -1.64361 +O 3.74858 1.56944 -2.13650 +C 3.92011 2.93469 -2.49117 +H 3.57011 -3.25931 -1.95054 +H 2.50758 -2.36119 -0.85601 +H 4.10851 -2.92143 -0.30364 +H 3.63465 -0.91568 -2.42883 +H 4.76270 -0.55557 0.25986 +H 3.11562 -0.10088 -0.23100 +H 4.62674 1.83178 -0.27890 +H 6.12611 0.47397 -2.59224 +H 6.74286 0.52412 -0.91965 +H 6.50326 2.01387 -1.83739 +H 3.11682 3.21139 -3.17986 +H 4.87318 3.08856 -3.00416 +H 3.85539 3.57746 -1.60791 + +16 +-1549.38 +C 0.22232 -1.74167 0.67627 +N 1.24549 -1.16287 -0.20451 +C 1.97356 -2.25636 -0.87406 +C 2.19179 -0.34177 0.60997 +C 2.88574 0.68412 -0.28538 +O 2.21669 0.87634 -1.45212 +O 3.88976 1.30790 0.02104 +H 0.65819 -2.36987 1.46163 +H -0.48351 -2.34790 0.09760 +H -0.36465 -0.94848 1.15253 +H 1.28750 -2.83858 -1.49936 +H 2.44987 -2.93643 -0.15839 +H 2.74757 -1.86234 -1.54123 +H 2.93987 -0.96285 1.11415 +H 1.64212 0.24222 1.35765 +H 1.45796 0.24285 -1.44113 + +14 +-1420.38 +C 1.67751 -0.71098 -1.59957 +N 2.98135 -0.20358 -1.22537 +C 3.17668 0.94703 -0.49947 +C 4.33861 1.58282 -0.30942 +C 4.37034 2.81260 0.50488 +O 5.63174 3.17961 0.81104 +O 3.38812 3.43591 0.86701 +H 1.78030 -1.71099 -2.03129 +H 1.21081 -0.05901 -2.34421 +H 1.02061 -0.78331 -0.72681 +H 3.74903 -0.48648 -1.82907 +H 2.26092 1.33103 -0.04575 +H 5.25381 1.21005 -0.74455 +H 6.32555 2.56290 0.51719 + +16 +-1554.25 +C 3.73831 -0.66500 0.56093 +N 4.38044 0.62145 0.29552 +C 3.38884 1.67905 -0.07818 +C 2.28484 1.88900 0.95494 +C 4.15472 3.00700 -0.22165 +O 5.34735 2.96746 0.43174 +O 3.74599 3.99426 -0.81150 +H 4.50998 -1.43161 0.68707 +H 3.09297 -0.97322 -0.26827 +H 3.15814 -0.64196 1.48828 +H 4.98706 0.48250 -0.52256 +H 2.96494 1.43572 -1.05983 +H 2.70178 2.06846 1.95176 +H 1.61465 1.02632 1.01020 +H 1.67372 2.76112 0.69780 +H 5.41352 2.06615 0.83242 + +16 +-1557.29 +C 1.74178 -0.93431 0.15163 +N 3.10742 -0.76841 -0.35276 +C 3.57189 0.61242 -0.11345 +C 5.04428 0.73308 -0.48994 +C 5.95511 -0.02733 0.44462 +O 5.50433 -1.25620 0.78237 +O 7.04696 0.39140 0.80592 +H 1.41199 -1.96122 -0.02936 +H 1.04467 -0.25912 -0.35619 +H 1.69508 -0.75659 1.23032 +H 3.07981 -0.93080 -1.36554 +H 3.44583 0.87372 0.94455 +H 2.97963 1.31259 -0.71355 +H 5.32888 1.79070 -0.43679 +H 5.23003 0.38872 -1.51351 +H 4.59728 -1.41891 0.41587 + +17 +-1568.06 +C 1.04616 0.02294 -0.50383 +N 2.48799 0.20511 -0.48044 +C 2.98806 1.31461 -0.02982 +C 2.11205 2.43639 0.51323 +N 4.36832 1.51865 -0.03049 +C 5.23831 0.63769 -0.79821 +O 4.74057 2.86271 -0.16967 +H 0.81265 -0.87686 -1.08210 +H 0.53039 0.85754 -0.98977 +H 0.64955 -0.12670 0.50529 +H 1.28721 2.03700 1.10807 +H 1.71042 3.01262 -0.32495 +H 2.68392 3.10421 1.16323 +H 5.09878 -0.40601 -0.49896 +H 6.28769 0.89351 -0.61822 +H 5.03819 0.73229 -1.87046 +H 5.16066 3.05597 0.68931 + +18 +-1776.26 +C 1.06976 -0.08678 -0.00831 +C 2.55463 0.12211 -0.05702 +C 3.45793 -0.59103 -1.10755 +C 4.48119 -0.28955 0.02560 +C 4.57356 1.23132 0.11319 +C 3.07915 1.55339 0.05409 +N 3.34781 -0.67709 0.97354 +H 0.63848 0.32563 0.91040 +H 0.80960 -1.15023 -0.05138 +H 0.58025 0.40500 -0.85563 +H 3.61040 -0.08102 -2.06312 +H 3.24554 -1.65015 -1.29703 +H 5.39104 -0.88710 0.08156 +H 5.03011 1.56837 1.04919 +H 5.12167 1.66343 -0.72973 +H 2.82454 2.16231 -0.81914 +H 2.73598 2.06144 0.96136 +H 3.13567 -1.67564 0.98084 + +15 +-1489.23 +C 1.31359 -0.27925 0.40399 +N 2.56005 0.45077 0.21882 +C 2.49794 1.68767 -0.12163 +C 1.23183 2.47449 -0.35228 +N 3.65559 2.40895 -0.29941 +C 4.92959 1.92773 -0.14623 +O 5.91977 2.63025 -0.31411 +H 1.54196 -1.27947 0.78529 +H 0.78165 -0.40374 -0.54449 +H 0.66054 0.20495 1.13704 +H 0.60489 1.96242 -1.08726 +H 1.44369 3.48121 -0.72354 +H 0.68299 2.56203 0.58974 +H 3.61504 3.38350 -0.56000 +H 4.99054 0.86534 0.13874 + +15 +-1479.11 +C 1.14641 0.04147 -0.48804 +N 2.38465 0.04770 0.27856 +C 3.05384 -1.23677 0.41994 +C 3.10897 1.21536 0.39709 +N 2.70809 2.39011 0.04563 +C 3.59276 3.41746 0.25488 +O 4.73173 3.33026 0.70316 +H 0.51494 0.89654 -0.22420 +H 0.56212 -0.86248 -0.28616 +H 1.36211 0.08068 -1.56070 +H 2.33394 -2.03671 0.62189 +H 3.76270 -1.21974 1.25446 +H 3.59981 -1.48301 -0.49620 +H 4.10685 1.04005 0.84353 +H 3.19318 4.40604 -0.03005 + +17 +-1602.42 +C 0.83594 -0.27946 -0.19658 +N 2.23893 -0.11293 0.17551 +C 2.99241 -1.35605 0.29578 +C 2.87131 1.11443 0.02458 +N 4.15477 1.29834 0.06853 +C 2.04021 2.40011 -0.20158 +O 2.88255 3.53414 -0.35164 +H 0.21335 0.50723 0.24017 +H 0.43101 -1.23157 0.16299 +H 0.72954 -0.25337 -1.28571 +H 2.34672 -2.20176 0.55580 +H 3.74075 -1.28102 1.09142 +H 3.49570 -1.58944 -0.64818 +H 4.63483 0.41258 0.22350 +H 1.38756 2.56153 0.66127 +H 1.43650 2.29396 -1.10707 +H 3.78494 3.16550 -0.22001 + +15 +-1462.09 +C 1.07443 -0.15962 -0.52790 +N 2.35178 0.12679 0.12015 +C 3.02160 -1.05574 0.66399 +C 3.09251 1.24721 -0.24877 +N 2.57668 2.35050 -0.69131 +C 4.62763 1.28878 -0.14049 +O 5.32223 0.29214 -0.25381 +H 0.36561 0.66108 -0.38428 +H 0.60028 -1.05481 -0.11151 +H 1.22068 -0.32102 -1.60055 +H 2.30079 -1.72987 1.13974 +H 3.73931 -0.77849 1.44286 +H 3.53226 -1.61071 -0.12923 +H 1.56003 2.27427 -0.70016 +H 5.03296 2.29994 0.02661 + +13 +-1349.82 +C 1.23338 0.06120 -0.26027 +N 2.61990 0.40054 -0.00167 +C 3.59604 -0.68170 0.12662 +C 3.43324 -1.45321 1.37241 +N 3.27601 -2.08370 2.33521 +C 2.97494 1.67068 0.39945 +O 4.08978 2.00300 0.77864 +H 0.64341 0.96279 -0.44792 +H 0.82085 -0.45257 0.61265 +H 1.18034 -0.59216 -1.13542 +H 4.61055 -0.27036 0.08379 +H 3.47972 -1.33738 -0.74359 +H 2.14859 2.39692 0.32366 + +17 +-1615.98 +C -0.35552 -1.12776 0.54478 +N 0.88875 -1.37879 1.24636 +C 2.13401 -1.39225 0.48044 +C 2.38413 -2.71931 -0.25923 +N 2.48129 -3.86358 0.64933 +C 0.87167 -1.78966 2.56473 +O -0.12919 -1.94712 3.25233 +H -1.20274 -1.08232 1.23499 +H -0.52911 -1.93188 -0.17558 +H -0.27813 -0.17246 0.01716 +H 2.96775 -1.20006 1.16647 +H 2.10427 -0.56363 -0.23579 +H 3.31888 -2.63987 -0.82400 +H 1.58010 -2.90668 -0.97909 +H 1.58155 -3.99158 1.11650 +H 2.63208 -4.71401 0.10687 +H 1.88158 -1.97079 2.96993 + +19 +-1730.56 +C 2.81799 -0.75291 -1.00911 +N 2.58975 -0.00699 0.22304 +C 3.08683 1.38842 0.12037 +C 2.56232 2.20773 1.33882 +N 3.00849 1.68872 2.64264 +C 4.63140 1.47485 0.03868 +O 5.26753 0.90045 1.17808 +H 2.24163 -1.68406 -0.98455 +H 3.87330 -1.02322 -1.13082 +H 2.49208 -0.19401 -1.89422 +H 3.11361 -0.46293 0.97217 +H 2.66369 1.85237 -0.77446 +H 1.46514 2.22513 1.32537 +H 2.90169 3.24299 1.24291 +H 2.49394 0.81741 2.81247 +H 2.68179 2.32706 3.36999 +H 4.94600 2.51990 -0.03576 +H 5.00938 0.95758 -0.84884 +H 4.73670 1.19795 1.95762 + +19 +-1730.71 +C 3.01988 -0.06090 1.62578 +N 3.03581 0.50367 0.27883 +C 3.57377 1.87725 0.26256 +C 5.09839 1.94680 0.51007 +N 5.83648 0.96400 -0.32456 +C 5.64490 3.35819 0.24667 +O 7.06205 3.35819 0.42306 +H 2.53960 -1.04377 1.59788 +H 2.45345 0.56856 2.31920 +H 4.03091 -0.20785 2.01563 +H 2.07441 0.53088 -0.06538 +H 3.03957 2.51049 0.98119 +H 3.36160 2.28861 -0.73243 +H 5.31604 1.68776 1.55295 +H 5.64282 1.17065 -1.30674 +H 5.35030 0.06942 -0.18241 +H 5.21213 4.08453 0.94130 +H 5.43345 3.68657 -0.77669 +H 7.34344 2.46374 0.13416 + +17 +-1615.46 +C 1.06628 -0.18770 0.04713 +N 2.51761 -0.05090 0.02756 +C 2.90375 1.36983 -0.01939 +C 4.43357 1.52534 -0.01683 +N 5.07032 0.84685 -1.13204 +C 5.12448 1.40328 -2.38059 +O 4.68155 2.49888 -2.69192 +H 0.80229 -1.24827 0.09531 +H 0.61161 0.23240 -0.85549 +H 0.63432 0.29957 0.92676 +H 2.88032 -0.50197 -0.81244 +H 2.49956 1.89670 0.85302 +H 2.48885 1.83686 -0.92110 +H 4.85960 1.10712 0.90163 +H 4.69200 2.58914 -0.05819 +H 5.40032 -0.09901 -0.99237 +H 5.62243 0.73885 -3.10649 + +17 +-1574.21 +C 2.56330 -1.21508 -0.38397 +N 1.95452 0.02645 0.03429 +C 2.62945 1.22759 -0.02126 +C 1.79172 2.48214 0.14272 +N 3.92020 1.27817 -0.20056 +O 4.38883 2.59940 -0.22376 +C 5.80210 2.56962 -0.37576 +H 1.88943 -2.04809 -0.16323 +H 3.50358 -1.39449 0.14655 +H 2.75446 -1.20526 -1.46109 +H 0.94582 0.06130 -0.05118 +H 0.73048 2.23684 0.24472 +H 1.91527 3.12627 -0.73293 +H 2.11174 3.02118 1.03928 +H 6.16557 3.59890 -0.42914 +H 6.07481 2.05121 -1.29972 +H 6.26359 2.07643 0.48478 + +18 +-1784.42 +C 1.34299 -0.16350 -0.35808 +C 2.74560 0.11557 0.08214 +C 3.59392 -1.02339 0.59111 +N 3.85936 -0.44435 -0.72374 +C 4.91284 0.58810 -0.71968 +C 4.22021 1.90664 -0.39166 +C 3.07358 1.51493 0.52533 +H 0.98410 0.62049 -1.03276 +H 0.67800 -0.19781 0.51082 +H 1.25936 -1.12006 -0.88478 +H 3.17885 -2.02423 0.58467 +H 4.30436 -0.84429 1.39116 +H 5.69799 0.36088 0.01186 +H 5.39072 0.64088 -1.70343 +H 4.89335 2.63521 0.06917 +H 3.81887 2.34833 -1.31239 +H 3.38789 1.52214 1.57492 +H 2.23139 2.20768 0.42014 + +17 +-1560.03 +C 0.96795 -0.23775 -0.27215 +N 2.36792 -0.06735 0.09445 +C 2.79004 1.32313 -0.11077 +C 4.23809 1.43862 0.29510 +N 5.16117 1.66200 -0.58417 +O 6.40057 1.71510 0.07261 +C 7.41184 1.96995 -0.89580 +H 0.67294 -1.27834 -0.10838 +H 0.79741 -0.00079 -1.32708 +H 0.31836 0.39032 0.34592 +H 2.94133 -0.66945 -0.50009 +H 2.21254 2.00137 0.52693 +H 2.67730 1.62135 -1.15878 +H 4.46941 1.31119 1.36833 +H 8.37721 2.00973 -0.38513 +H 7.23220 2.93149 -1.38676 +H 7.43749 1.16599 -1.63781 + +16 +-1600.79 +C 0.88963 -0.51538 -0.80660 +N 2.02322 -0.53952 0.10628 +C 2.52640 -1.85702 0.46102 +C 2.76208 0.56958 0.49697 +O 3.71727 0.49971 1.26801 +C 2.36999 1.88799 -0.07869 +C 2.84368 3.02520 0.44821 +H 0.27921 0.37645 -0.65076 +H 0.25661 -1.39087 -0.63501 +H 1.26746 -0.53155 -1.83277 +H 1.70486 -2.45794 0.86217 +H 3.32152 -1.81176 1.20969 +H 2.92010 -2.33268 -0.44234 +H 1.73602 1.92450 -0.95210 +H 3.50434 3.01842 1.31105 +H 2.58436 3.98788 0.02221 + +14 +-1442.1 +C 0.95243 -0.06921 -0.12603 +N 2.38370 0.03031 0.10649 +C 3.14035 -1.20642 0.04067 +C 3.07737 1.23542 0.13938 +O 4.29818 1.31919 0.22097 +C 2.32642 2.47298 0.06435 +C 1.72213 3.51085 0.00148 +H 0.42422 0.84511 0.15039 +H 0.54845 -0.89342 0.46940 +H 0.78657 -0.27069 -1.18845 +H 2.69548 -1.93450 0.72528 +H 4.18806 -1.06099 0.31654 +H 3.09380 -1.59049 -0.98272 +H 1.19883 4.43643 -0.05274 + +14 +-1420.65 +C 1.00622 -0.03393 0.25838 +N 2.46062 0.04566 0.35929 +C 2.96070 1.38568 0.00000 +C 2.46229 2.41416 1.01122 +O 1.73320 3.36115 0.72274 +C 4.40470 1.38568 0.00000 +C 5.59486 1.38568 0.00000 +H 0.68989 -1.06840 0.42176 +H 0.64765 0.27378 -0.73143 +H 0.51482 0.57669 1.02419 +H 2.86506 -0.62111 -0.29741 +H 2.59275 1.67176 -0.99292 +H 2.78253 2.24972 2.05550 +H 6.66089 1.38339 0.00151 + +18 +-1713.47 +C 1.10838 0.12367 1.04716 +N 2.56463 0.22349 1.07877 +C 3.05616 1.47389 0.46098 +C 2.66322 2.72003 1.29448 +O 2.91099 2.50002 2.68701 +C 4.56079 1.36480 0.38713 +C 5.27783 1.40422 -0.74377 +H 0.80946 -0.87335 1.38703 +H 0.71166 0.26620 0.03727 +H 0.64177 0.84511 1.72468 +H 2.94641 -0.55436 0.53657 +H 2.65225 1.58051 -0.55422 +H 1.59626 2.93883 1.18004 +H 3.22228 3.60813 0.98119 +H 2.82610 1.53050 2.80023 +H 5.08551 1.25891 1.33630 +H 4.81204 1.51631 -1.71726 +H 6.36097 1.32725 -0.71205 + +16 +-1555.34 +C 1.05828 0.34466 1.12306 +N 2.50002 0.57317 1.14431 +C 2.96070 1.38568 0.00000 +C 2.43894 2.84421 0.09950 +O 2.57203 3.35649 1.43219 +C 4.40470 1.38568 0.00000 +C 5.59486 1.38568 0.00000 +H 0.79193 -0.34554 1.92946 +H 0.73237 -0.10228 0.17795 +H 0.49999 1.26835 1.29732 +H 2.97070 -0.33222 1.09230 +H 2.61229 0.94692 -0.94317 +H 1.37578 2.89031 -0.15956 +H 2.97800 3.51628 -0.57650 +H 2.62075 2.55951 2.00095 +H 6.66043 1.39266 0.01013 + +16 +-1586.38 +C 0.89581 0.20649 -0.07497 +N 2.30087 -0.03108 -0.38313 +C 3.12923 1.08526 0.10164 +C 4.59415 0.85165 -0.26057 +O 5.22402 1.65269 -0.94971 +C 5.24235 -0.37860 0.28664 +C 6.54023 -0.62999 0.07396 +H 0.29801 -0.63942 -0.42760 +H 0.52475 1.11038 -0.56894 +H 0.73652 0.29650 1.00425 +H 2.40666 -0.09495 -1.39817 +H 3.06061 1.19005 1.19038 +H 2.81211 2.02848 -0.35840 +H 4.61624 -1.05529 0.85667 +H 7.16349 0.04910 -0.50136 +H 7.00479 -1.52608 0.47004 + +14 +-1426.76 +C 2.72383 -0.93177 -1.04270 +N 2.47082 -0.08219 0.11619 +C 3.02056 1.27549 -0.07217 +C 4.54402 1.29535 0.00036 +O 5.21747 0.50654 0.65536 +C 5.19976 2.35244 -0.74360 +C 5.74234 3.22224 -1.36827 +H 2.24585 -1.90417 -0.88921 +H 3.79316 -1.10709 -1.19703 +H 2.29866 -0.49727 -1.95325 +H 2.93456 -0.49880 0.92932 +H 2.64928 1.91664 0.73503 +H 2.67179 1.70040 -1.02007 +H 6.23407 3.98946 -1.92288 + +18 +-1716.13 +C 1.19014 0.03261 0.62663 +N 2.64486 0.06465 0.55239 +C 3.10699 1.30746 -0.09878 +C 4.65431 1.32988 -0.21003 +O 5.20897 1.06527 1.07862 +C 5.17763 0.33983 -1.22249 +C 6.04340 -0.65738 -0.99098 +H 0.86965 -0.89560 1.11098 +H 0.73587 0.06591 -0.36976 +H 0.80516 0.86594 1.22395 +H 2.96812 -0.73328 0.00119 +H 2.79813 2.15613 0.52426 +H 2.65590 1.42444 -1.09154 +H 4.97831 2.33316 -0.50870 +H 4.56172 0.46430 1.50072 +H 4.81445 0.47584 -2.23921 +H 6.45768 -0.83114 -0.00175 +H 6.36976 -1.31248 -1.79177 + +16 +-1558.01 +C 1.23153 0.11465 0.92672 +N 2.67756 0.11323 0.73968 +C 3.09894 1.27512 -0.07742 +C 4.63606 1.30844 -0.26064 +O 5.25615 1.19710 1.02093 +C 5.11112 0.21235 -1.12161 +C 5.50268 -0.68419 -1.81825 +H 0.94060 -0.75910 1.51796 +H 0.70249 0.06491 -0.03054 +H 0.90485 1.00579 1.47205 +H 2.94478 -0.74293 0.24764 +H 2.80190 2.18850 0.45253 +H 2.60104 1.26231 -1.05449 +H 4.93106 2.27134 -0.69074 +H 4.67599 0.58312 1.51515 +H 5.86176 -1.48020 -2.42938 + +18 +-1781.7 +C 1.05265 -0.03909 -0.03968 +C 2.54589 0.06233 -0.00317 +C 3.46271 -0.59138 -1.09540 +C 4.53101 -0.33296 0.00549 +C 3.41899 -0.76976 1.00130 +C 4.52618 1.17685 0.13044 +N 3.08167 1.43986 0.13475 +H 0.60277 0.36790 0.87218 +H 0.73238 -1.08231 -0.12764 +H 0.63747 0.50629 -0.89370 +H 3.58056 -0.04867 -2.03845 +H 3.25893 -1.64421 -1.32328 +H 5.46893 -0.88433 -0.02224 +H 3.20909 -1.84517 1.03946 +H 3.49518 -0.39429 2.02717 +H 4.98985 1.51868 1.06078 +H 5.02135 1.66178 -0.71828 +H 2.84416 2.05510 -0.64314 + +18 +-1710.8 +C 0.81245 -0.32524 0.00667 +N 2.25572 -0.17142 0.12026 +C 2.65181 1.23867 -0.00976 +C 4.18026 1.38388 -0.00963 +O 4.70374 0.77964 -1.19830 +C 6.05720 0.80977 -1.37046 +C 6.99802 1.34225 -0.58106 +H 0.55119 -1.38384 0.09351 +H 0.44284 0.03457 -0.95871 +H 0.29617 0.20902 0.81012 +H 2.71843 -0.69974 -0.62343 +H 2.23907 1.81377 0.82645 +H 2.25729 1.64765 -0.94728 +H 4.60304 0.90253 0.88161 +H 4.43099 2.45189 -0.00181 +H 6.30994 0.30928 -2.29962 +H 6.77361 1.84500 0.35092 +H 8.04307 1.27724 -0.86644 + +17 +-1614.85 +C 0.94856 -0.74169 -0.72629 +N 2.12740 -0.48226 0.08626 +C 2.84259 -1.65306 0.56393 +C 2.79532 0.74002 0.09348 +O 3.91182 0.87932 0.60376 +C 2.11619 1.94691 -0.56900 +N 2.16865 1.83271 -2.03498 +H 0.29582 0.13030 -0.78718 +H 0.37541 -1.56166 -0.28277 +H 1.27130 -1.02503 -1.73247 +H 2.14139 -2.32267 1.07007 +H 3.63643 -1.38520 1.26618 +H 3.28694 -2.16561 -0.29465 +H 2.65278 2.85021 -0.25788 +H 1.08690 2.04771 -0.21435 +H 3.14757 1.71882 -2.30577 +H 1.87195 2.71914 -2.44037 + +13 +-1346.56 +C 0.96670 -0.04123 -0.12907 +N 2.40161 0.03761 0.10129 +C 3.14021 -1.21145 0.04290 +C 3.11179 1.24413 0.13702 +O 4.33712 1.29208 0.22239 +C 2.37471 2.50525 0.06146 +N 1.75412 3.48867 -0.00544 +H 0.45713 0.89086 0.12128 +H 0.54861 -0.84123 0.48907 +H 0.79730 -0.26884 -1.18556 +H 2.68401 -1.92839 0.73172 +H 4.18979 -1.07968 0.31806 +H 3.08766 -1.60054 -0.97827 + +15 +-1462.51 +C 0.92686 0.41557 0.08220 +N 2.36573 0.66137 -0.00630 +C 3.19974 -0.54622 -0.03687 +C 3.54293 -0.99799 1.36529 +O 3.20571 -2.08508 1.82904 +C 2.86180 1.86891 0.40978 +N 4.08504 2.25400 0.47019 +H 0.36392 1.29734 -0.24199 +H 0.64150 0.17752 1.11213 +H 0.62731 -0.41395 -0.56662 +H 4.13135 -0.36510 -0.58446 +H 2.68451 -1.36427 -0.55380 +H 4.14616 -0.29261 1.96209 +H 2.07616 2.57528 0.73157 +H 4.71637 1.54807 0.09486 + +17 +-1598.2 +C 1.03342 -0.03329 -0.06321 +N 2.47675 0.16938 -0.05766 +C 3.29034 -1.05150 0.00358 +C 3.93012 -1.36737 -1.35362 +O 4.95232 -0.43190 -1.68462 +C 3.00572 1.42977 0.00962 +N 4.24008 1.77934 0.06275 +H 0.48361 0.91013 -0.14625 +H 0.71685 -0.52369 0.86332 +H 0.74142 -0.66248 -0.91028 +H 2.66528 -1.90182 0.30180 +H 4.06185 -0.94122 0.77414 +H 3.18798 -1.37102 -2.15844 +H 4.39716 -2.35645 -1.31605 +H 4.51404 0.43515 -1.80084 +H 2.24246 2.22739 -0.00876 +H 4.85211 0.95799 0.09072 + +13 +-1326.99 +C 0.94595 0.02443 0.21617 +N 2.39878 0.05992 0.36943 +C 2.96070 1.38568 0.00000 +C 2.50501 2.42675 1.00738 +O 1.69344 3.31488 0.74523 +C 4.40470 1.38568 0.00000 +N 5.55571 1.38568 0.00000 +H 0.58786 -0.98914 0.42315 +H 0.64018 0.28606 -0.80186 +H 0.44783 0.69164 0.92630 +H 2.80344 -0.64403 -0.25141 +H 2.59823 1.67834 -0.99273 +H 2.90525 2.31855 2.03137 + +15 +-1464.7 +C 2.64136 -0.80475 -1.03121 +N 2.36561 0.02616 0.14165 +C 2.96070 1.38568 0.00000 +C 2.43247 2.28916 1.13446 +O 2.59415 1.69307 2.42417 +C 4.40470 1.38568 0.00000 +N 5.55571 1.38568 0.00000 +H 2.12747 -1.76411 -0.92024 +H 3.71048 -1.01410 -1.14133 +H 2.27127 -0.33577 -1.94818 +H 2.79579 -0.41815 0.95696 +H 2.60621 1.82649 -0.94064 +H 1.36110 2.48697 0.99872 +H 2.94725 3.25712 1.14533 +H 1.95769 0.95632 2.46449 + +13 +-1329.48 +C 1.50737 -0.37141 0.26303 +N 2.94690 -0.28838 0.06256 +C 3.43619 1.08515 0.27091 +C 4.90145 1.19086 -0.12982 +O 5.41175 0.56276 -1.05457 +C 5.66181 2.18117 0.60668 +N 6.23332 2.99438 1.21037 +H 1.17669 -1.40301 0.10996 +H 0.96585 0.26495 -0.44394 +H 1.23499 -0.08548 1.28395 +H 3.18259 -0.58770 -0.88834 +H 3.32533 1.35340 1.32751 +H 2.87752 1.80181 -0.34261 + +19 +-1733.32 +C 0.85784 0.21056 -0.08702 +N 2.31024 0.18445 -0.02465 +C 2.86734 1.54285 0.04278 +C 4.40121 1.49291 -0.07468 +O 4.76715 0.98071 -1.36791 +C 5.02069 2.89314 0.08608 +N 6.47283 2.83108 -0.13732 +H 0.47594 -0.81359 -0.14927 +H 0.49887 0.75693 -0.96566 +H 0.43388 0.66527 0.81468 +H 2.68881 -0.25635 -0.86843 +H 2.58208 2.01195 0.99086 +H 2.46605 2.14381 -0.78272 +H 4.81739 0.81371 0.67931 +H 5.68683 1.29373 -1.49653 +H 4.81084 3.29888 1.08123 +H 4.59885 3.57525 -0.66133 +H 6.90228 2.27281 0.60264 +H 6.86254 3.76928 -0.03551 + +15 +-1466.67 +C 1.10782 -0.02432 0.32255 +N 2.56771 -0.02985 0.36751 +C 3.10954 1.23741 -0.17373 +C 4.64345 1.31710 -0.00096 +O 4.97123 0.97293 1.35480 +C 5.32949 0.43023 -0.95978 +N 5.83560 -0.27069 -1.73598 +H 0.72888 -0.97284 0.71540 +H 0.73945 0.08834 -0.70227 +H 0.69628 0.77786 0.94336 +H 2.89913 -0.81273 -0.20444 +H 2.67046 2.06384 0.39933 +H 2.82850 1.36293 -1.22631 +H 4.97347 2.34872 -0.16327 +H 4.30095 0.30401 1.60920 + +16 +-1622.31 +C 0.97877 0.05168 -0.57412 +C 2.16286 -0.08695 0.33473 +C 2.60206 -1.45627 0.99447 +C 3.93079 -0.60381 1.03630 +N 3.51111 -0.22309 -0.39178 +C 3.63311 0.62666 1.80893 +C 2.43278 0.98148 1.33478 +H 0.04276 0.00932 -0.00639 +H 0.94588 -0.75463 -1.31550 +H 0.99547 1.00242 -1.11905 +H 2.60693 -2.34008 0.34476 +H 2.14803 -1.71416 1.95617 +H 4.89667 -1.09086 1.16047 +H 3.89872 0.66356 -0.71021 +H 4.23566 1.10272 2.56412 +H 1.81302 1.81904 1.60860 + +16 +-1549.52 +C 1.06687 -0.33309 -0.38409 +N 2.40223 -0.36040 0.19190 +C 3.02009 -1.67228 0.31267 +C 3.08250 0.83983 0.34353 +O 2.57868 1.93675 0.07993 +C 4.52092 0.79231 0.86834 +O 5.09273 2.09207 0.97213 +H 0.60749 0.65500 -0.29741 +H 0.43546 -1.05886 0.13663 +H 1.13841 -0.60042 -1.44199 +H 2.32407 -2.35038 0.81565 +H 3.94787 -1.64381 0.88532 +H 3.23473 -2.04810 -0.69223 +H 5.14342 0.20950 0.18339 +H 4.53063 0.34256 1.86608 +H 4.39265 2.71038 0.67498 + +14 +-1409.18 +C 0.99252 -0.15412 -0.39918 +N 2.31861 0.00726 0.17708 +C 3.08135 -1.20550 0.40553 +C 2.97702 1.23282 0.26254 +O 4.10883 1.39749 0.70646 +C 2.24275 2.47923 -0.19378 +O 1.70557 2.55969 -1.28647 +H 0.37913 0.73726 -0.25028 +H 0.48833 -0.99552 0.08658 +H 1.09643 -0.35641 -1.46926 +H 2.49581 -1.88437 1.03229 +H 4.03345 -1.00039 0.90198 +H 3.28165 -1.67935 -0.56013 +H 2.25988 3.29716 0.54571 + +14 +-1412.14 +C 1.00306 0.00474 -0.04737 +N 2.43548 0.18259 0.09343 +C 3.29775 -0.98883 0.01937 +C 3.56839 -1.44110 -1.40701 +O 2.80826 -1.27330 -2.35747 +C 3.00857 1.43385 0.00621 +O 4.21242 1.65468 -0.03863 +H 0.48033 0.95813 0.07202 +H 0.65557 -0.69229 0.72031 +H 0.77688 -0.39614 -1.03834 +H 2.85166 -1.81549 0.58054 +H 4.26683 -0.75269 0.47236 +H 4.48671 -2.04050 -1.53159 +H 2.26921 2.25158 0.00588 + +16 +-1547.14 +C 0.93848 0.04529 0.04283 +N 2.38635 0.10392 0.07151 +C 3.13757 -1.14939 -0.02750 +C 3.34949 -1.61148 -1.47521 +O 4.19217 -0.73920 -2.22448 +C 3.04350 1.30334 -0.11243 +O 4.24045 1.40892 -0.35039 +H 0.50414 1.04252 0.15715 +H 0.59016 -0.59514 0.85775 +H 0.61794 -0.37004 -0.91661 +H 2.60369 -1.91512 0.54454 +H 4.11449 -0.99453 0.44511 +H 2.39526 -1.69349 -2.00470 +H 3.82223 -2.59861 -1.47740 +H 4.44311 0.01812 -1.65412 +H 2.38309 2.18302 -0.03001 + +14 +-1391.19 +C 2.72706 -0.90326 -0.27427 +N 2.85619 0.07319 0.80491 +C 3.08554 1.44182 0.27620 +C 2.67062 2.43376 1.34346 +O 3.25855 3.49094 1.56071 +C 4.53725 1.65250 -0.12767 +O 5.40902 0.78601 -0.07192 +H 2.52627 -1.88965 0.15551 +H 3.63919 -0.98090 -0.87331 +H 1.88810 -0.65683 -0.93306 +H 3.68100 -0.18574 1.35821 +H 2.44308 1.63192 -0.59080 +H 1.72760 2.20414 1.86994 +H 4.77293 2.65613 -0.52381 + +18 +-1659.66 +C 2.93118 -0.87572 -0.21723 +N 2.85336 0.15802 0.81126 +C 3.15993 1.50195 0.25776 +C 2.59830 2.55591 1.23717 +O 3.13185 2.35783 2.54957 +C 4.68331 1.70080 0.08727 +O 5.38326 1.37833 1.29198 +H 2.61602 -1.83257 0.20918 +H 3.95324 -1.00075 -0.59127 +H 2.26546 -0.65597 -1.05994 +H 3.58708 -0.05009 1.49725 +H 2.66041 1.65160 -0.70749 +H 1.50608 2.49759 1.29876 +H 2.86402 3.56770 0.91380 +H 2.74588 1.50761 2.84025 +H 4.91707 2.73688 -0.17950 +H 5.07521 1.05727 -0.70604 +H 4.94768 1.89372 2.00467 + +16 +-1528.09 +C 1.35330 -0.33262 0.77044 +N 2.75700 0.05649 0.72881 +C 2.93254 1.44879 0.24690 +C 2.65635 2.46246 1.36560 +O 3.32030 2.07013 2.56663 +C 4.37218 1.61317 -0.23767 +O 5.00261 0.71702 -0.79941 +H 1.27836 -1.38760 1.05202 +H 0.86926 -0.21065 -0.20377 +H 0.80288 0.24324 1.52044 +H 3.25412 -0.55704 0.07132 +H 2.29944 1.66802 -0.62145 +H 1.58454 2.51958 1.58150 +H 3.00067 3.46709 1.10047 +H 3.24935 1.09151 2.58895 +H 4.79941 2.62758 -0.15963 + +16 +-1533.46 +C 3.49230 -1.24192 -1.16274 +N 3.24546 -0.50661 0.07296 +C 3.45675 0.94015 -0.09730 +C 4.93655 1.31116 -0.04815 +O 5.82589 0.52040 0.28277 +C 5.26584 2.76576 -0.35962 +O 6.66499 2.99534 -0.42488 +H 3.30545 -2.30653 -0.99154 +H 4.52525 -1.13440 -1.50705 +H 2.81436 -0.91501 -1.95760 +H 3.90895 -0.84127 0.77909 +H 2.96610 1.45964 0.73241 +H 3.01492 1.29765 -1.03334 +H 4.84668 3.39743 0.42840 +H 4.82959 3.03870 -1.32395 +H 7.08854 2.25463 0.05552 + +14 +-1394.67 +C 2.33109 -0.71169 -1.30820 +N 2.87052 -0.39476 0.00928 +C 3.53156 0.92626 0.03240 +C 4.92086 0.87622 -0.57988 +O 5.51254 -0.13307 -0.94590 +C 5.63705 2.19792 -0.69968 +O 5.12726 3.23417 -0.30917 +H 1.83826 -1.68830 -1.27054 +H 3.11199 -0.76137 -2.07309 +H 1.57856 0.02251 -1.61322 +H 3.56244 -1.10762 0.25646 +H 3.64355 1.22963 1.07850 +H 2.91950 1.67487 -0.48160 +H 6.63585 2.13237 -1.15910 + +18 +-1662.77 +C 1.45718 -0.38319 0.00892 +N 2.89968 -0.36125 0.23935 +C 3.48682 0.88702 -0.28302 +C 4.99027 0.96692 0.03931 +O 5.19837 0.66898 1.43303 +C 5.83840 -0.00739 -0.78175 +O 7.21646 0.16594 -0.44822 +H 1.03930 -1.30906 0.41521 +H 1.22402 -0.34736 -1.06029 +H 0.96175 0.45220 0.51307 +H 3.31012 -1.16408 -0.24127 +H 2.99404 1.73116 0.21404 +H 3.32360 0.98108 -1.36237 +H 5.35277 1.98854 -0.11912 +H 4.43722 0.10228 1.68258 +H 5.72044 0.16744 -1.85496 +H 5.58601 -1.04851 -0.55959 +H 7.23271 0.26112 0.52559 + +18 +-1785.84 +C 1.40147 -0.24418 -0.37866 +C 2.78827 0.05984 0.08958 +C 3.64218 -1.05749 0.64146 +C 3.97762 -0.44332 -0.68390 +N 4.97422 0.63849 -0.79989 +C 4.26101 1.87936 -0.43920 +C 3.10364 1.47730 0.48625 +H 1.01336 0.56276 -1.00851 +H 0.73292 -0.36004 0.47997 +H 1.36175 -1.17013 -0.96275 +H 3.24020 -2.06486 0.64011 +H 4.28307 -0.85276 1.49120 +H 3.81367 -1.03590 -1.57817 +H 5.72417 0.48262 -0.12588 +H 4.92657 2.61185 0.02724 +H 3.86143 2.32483 -1.35793 +H 3.41686 1.51431 1.53589 +H 2.25234 2.15346 0.35917 + +21 +-2044.91 +C 1.09787 1.06499 1.10904 +C 2.21846 1.27304 0.10251 +C 3.28065 2.22965 0.64069 +C 4.37253 2.49269 -0.39754 +C 5.43398 3.40204 0.14638 +C 6.12631 4.38320 -0.76463 +C 5.17923 4.87929 0.29243 +H 0.35320 0.36969 0.70898 +H 0.59245 2.01007 1.33402 +H 1.48247 0.64974 2.04605 +H 1.79461 1.66988 -0.82712 +H 2.67504 0.30562 -0.13484 +H 3.72906 1.81200 1.55172 +H 2.81191 3.17913 0.92837 +H 3.92210 2.92256 -1.30053 +H 4.84006 1.54611 -0.69391 +H 6.03446 2.91640 0.90954 +H 5.80758 4.45237 -1.79909 +H 7.18634 4.55459 -0.61732 +H 5.59949 5.38063 1.15720 +H 4.22240 5.27549 -0.02729 + +16 +-1530.41 +C 1.37519 0.25220 0.79902 +N 2.81901 0.31599 0.97464 +C 3.44582 1.15949 -0.05309 +C 4.97427 1.02824 0.00224 +O 5.35068 -0.30945 -0.33727 +C 5.58922 2.02881 -0.96040 +O 6.26870 1.68607 -1.92635 +H 0.94070 -0.38322 1.57645 +H 1.10591 -0.17418 -0.17314 +H 0.92345 1.24500 0.89179 +H 3.21697 -0.62515 0.89152 +H 3.14884 2.20402 0.09644 +H 3.10161 0.84589 -1.04730 +H 5.35924 1.24835 1.00402 +H 5.88132 -0.24529 -1.15815 +H 5.40814 3.09286 -0.73277 + +16 +-1539.97 +C 1.10025 -0.28679 1.27475 +N 2.30015 -0.13126 0.46443 +C 2.72543 1.27595 0.41555 +C 4.02818 1.42455 -0.38311 +O 5.11726 0.73152 0.25575 +C 5.71533 1.40068 1.27060 +O 5.40671 2.49962 1.70135 +H 0.80944 -1.34114 1.29536 +H 0.26358 0.27771 0.85178 +H 1.26639 0.03708 2.30683 +H 3.05724 -0.68995 0.86034 +H 2.87130 1.64976 1.43535 +H 1.94680 1.87829 -0.06610 +H 4.27921 2.48267 -0.52281 +H 3.91311 0.99265 -1.38348 +H 6.54063 0.78859 1.66582 + +15 +-1430.7 +C 0.90566 -0.17392 0.16275 +N 2.31599 -0.03728 -0.25082 +C 2.86603 -1.40279 -0.42374 +C 4.36732 -1.33283 -0.58240 +O 5.14928 -2.06280 0.02771 +N 2.53203 0.79725 -1.31138 +C 2.49750 2.05154 -0.99880 +H 0.48507 0.80202 0.42872 +H 0.81309 -0.80602 1.05276 +H 0.29526 -0.60008 -0.64136 +H 2.44586 -1.88964 -1.31065 +H 2.66148 -2.02067 0.45800 +H 4.74182 -0.64876 -1.36248 +H 2.65592 2.80957 -1.78170 +H 2.31806 2.42498 0.02474 + +17 +-1562.12 +C 1.07949 -0.18090 0.38209 +N 2.42885 -0.17998 -0.19897 +C 2.87045 -1.56828 -0.49050 +C 2.04818 -2.28596 -1.57149 +O 1.99408 -1.51279 -2.76746 +N 2.60797 0.73188 -1.19448 +C 3.76485 1.30811 -1.13918 +H 0.84621 0.81429 0.77792 +H 1.00690 -0.88233 1.22055 +H 0.31290 -0.43032 -0.35965 +H 2.86852 -2.16112 0.43187 +H 3.91574 -1.52378 -0.82151 +H 1.02437 -2.47763 -1.23646 +H 2.50624 -3.24999 -1.81339 +H 1.99000 -0.57765 -2.45914 +H 4.03160 2.06575 -1.89210 +H 4.52152 1.08687 -0.36617 + +15 +-1466.33 +C 2.05577 -0.54400 0.54459 +N 1.95480 0.89320 0.44835 +C 3.06910 1.68471 0.24703 +C 2.79184 3.08991 -0.29215 +O 1.80485 3.29058 -0.98658 +N 4.26604 1.26422 0.49310 +C 5.41113 2.11689 0.22683 +H 1.06802 -0.96919 0.74399 +H 2.72065 -0.83965 1.36155 +H 2.42826 -0.96787 -0.39271 +H 1.12741 1.23126 -0.04200 +H 3.49602 3.87280 0.02335 +H 6.32752 1.53514 0.36783 +H 5.45066 2.95978 0.92360 +H 5.41711 2.48259 -0.80489 + +17 +-1600.69 +C 1.14312 0.72527 1.36763 +N 1.64503 2.01060 0.94425 +C 2.92465 2.17445 0.45337 +C 3.17868 3.50523 -0.28546 +O 2.19428 4.47215 0.06328 +N 3.82145 1.25490 0.60721 +C 5.15017 1.46628 0.05594 +H 0.10025 0.82180 1.68372 +H 1.71829 0.34315 2.21697 +H 1.18578 -0.00049 0.54940 +H 0.95590 2.64276 0.54143 +H 3.11696 3.32303 -1.36201 +H 4.16282 3.91048 -0.04067 +H 2.27447 4.58798 1.02822 +H 5.71598 0.53209 0.12709 +H 5.69702 2.22414 0.62559 +H 5.11933 1.74437 -1.00238 + +17 +-1619.65 +C 1.04222 0.14732 -0.50063 +N 2.48897 0.20204 -0.68783 +C 3.01995 1.47441 -0.14247 +C 4.54315 1.55578 -0.30878 +O 5.16999 2.58969 -0.09636 +N 5.13723 0.37556 -0.69757 +C 6.56469 0.24053 -0.78332 +H 0.65765 -0.79395 -0.90652 +H 0.53998 0.96900 -1.02293 +H 0.77820 0.18206 0.56088 +H 2.68429 0.19142 -1.69195 +H 2.80233 1.55173 0.92762 +H 2.58122 2.32582 -0.67457 +H 4.54390 -0.44801 -0.62264 +H 6.97930 1.06381 -1.37374 +H 6.80018 -0.71483 -1.25822 +H 6.98708 0.27139 0.22550 + +17 +-1556.97 +C 0.93911 -0.17596 0.03971 +N 2.39153 -0.09487 0.11518 +C 2.85346 1.27325 -0.14542 +C 4.37853 1.38895 -0.06618 +O 4.74489 2.74232 -0.35254 +N 6.14359 2.84465 -0.30614 +C 6.47380 4.07106 -0.52730 +H 0.61989 -1.20216 0.24746 +H 0.57280 0.09562 -0.95589 +H 0.46658 0.47256 0.78473 +H 2.79927 -0.72768 -0.57313 +H 2.41210 1.96799 0.58049 +H 2.52313 1.60689 -1.13761 +H 4.85025 0.72547 -0.80079 +H 4.73157 1.12307 0.93695 +H 7.53543 4.36188 -0.53170 +H 5.73474 4.86772 -0.71682 + +16 +-1544.03 +C 2.41335 -0.74288 -1.17450 +N 2.59616 -0.21893 0.17461 +C 2.95578 1.21550 0.16152 +C 4.42272 1.44855 -0.19745 +O 5.26206 0.57100 -0.35908 +O 4.66789 2.78903 -0.27385 +C 6.02715 3.11542 -0.56101 +H 2.12199 -1.79579 -1.11414 +H 3.33005 -0.68416 -1.76859 +H 1.61250 -0.21185 -1.69881 +H 3.36505 -0.73124 0.61620 +H 2.80332 1.60755 1.17265 +H 2.31195 1.77104 -0.52834 +H 6.12991 4.20457 -0.52248 +H 6.29393 2.77711 -1.56762 +H 6.69844 2.68063 0.18578 + +15 +-1455.76 +C 0.92145 1.06269 0.44153 +N 2.13871 0.64390 -0.20926 +C 3.17578 1.48646 -0.48202 +N 3.13967 2.75938 -0.64812 +C 4.50048 0.83929 -0.60508 +C 5.45031 0.84647 0.56270 +O 4.69134 -0.32230 0.23025 +H 0.24041 0.21161 0.53468 +H 0.41027 1.83856 -0.13561 +H 1.13329 1.44388 1.44564 +H 2.44924 -0.28735 0.06894 +H 2.17320 3.07887 -0.57141 +H 4.92117 0.81267 -1.60223 +H 5.16775 1.40088 1.44911 +H 6.51192 0.83592 0.35372 + +18 +-1771.04 +C 1.01707 -0.06543 -0.05047 +C 2.50727 0.08344 -0.01122 +C 3.42694 -0.57894 -1.06915 +N 4.50585 -0.35079 -0.00774 +C 3.38981 -0.73639 0.96637 +C 4.55424 1.13282 0.11085 +C 3.07239 1.49130 0.10475 +H 0.55677 0.33855 0.85707 +H 0.72645 -1.11799 -0.13002 +H 0.59069 0.46304 -0.90851 +H 3.57329 -0.04219 -2.01350 +H 3.23168 -1.63410 -1.29936 +H 3.18924 -1.81376 1.02448 +H 3.49951 -0.35099 1.98654 +H 5.04926 1.43929 1.03830 +H 5.08975 1.57937 -0.73402 +H 2.80388 2.11757 -0.75221 +H 2.76568 1.98600 1.03187 + +17 +-1605.63 +C 0.28730 1.20086 -0.25438 +N 1.60271 1.83297 -0.19168 +C 2.59633 1.02536 -0.26611 +N 3.91388 1.38432 -0.23605 +C 4.38302 2.70071 0.18745 +C 4.01076 3.80266 -0.81306 +O 2.68484 4.28220 -0.60758 +H -0.28537 1.46841 0.63887 +H 0.31950 0.10768 -0.31775 +H -0.25369 1.57502 -1.12881 +H 2.47575 -0.06776 -0.37969 +H 4.57286 0.63268 -0.06246 +H 5.47519 2.65084 0.25508 +H 3.99345 2.92808 1.18583 +H 4.10044 3.45668 -1.84804 +H 4.67861 4.65945 -0.68020 +H 2.12115 3.47890 -0.50790 + +15 +-1486.63 +C 0.94850 -0.05379 -0.06392 +N 2.36065 0.06898 -0.39347 +C 2.95965 1.16424 -0.07960 +N 2.40760 2.28283 0.50329 +C 4.45709 1.24905 -0.42036 +C 5.19213 -0.03688 -0.64944 +O 4.96824 2.36360 -0.48699 +H 0.62895 -1.08492 -0.24454 +H 0.33752 0.59709 -0.69755 +H 0.75309 0.16639 0.99088 +H 1.43097 2.44531 0.29769 +H 2.98225 3.11660 0.37877 +H 4.82512 -0.52000 -1.55821 +H 5.06608 -0.69619 0.21297 +H 6.25872 0.17323 -0.76992 + +15 +-1478.31 +C 0.88293 -0.09172 0.04822 +N 2.32851 0.06569 0.03945 +C 2.82374 1.25409 -0.00585 +N 2.10879 2.42535 -0.04413 +C 4.34085 1.33372 -0.07206 +C 4.97993 2.50713 0.61407 +O 4.36307 3.43900 1.12612 +H 0.63887 -1.15590 -0.02899 +H 0.41229 0.41201 -0.80320 +H 0.45049 0.27825 0.98343 +H 1.16781 2.37344 0.32443 +H 2.60803 3.23390 0.33893 +H 4.63231 1.36250 -1.12734 +H 4.76561 0.42699 0.37334 +H 6.08387 2.50759 0.60570 + +15 +-1484.56 +C 1.23875 0.31366 -1.46754 +N 2.59403 0.12183 -0.96108 +C 3.17832 1.18941 -0.55819 +N 4.45950 1.17635 -0.05358 +C 5.19753 -0.07206 0.01752 +C 5.08666 2.34786 0.32336 +O 6.24144 2.46356 0.71491 +H 1.14606 -0.17325 -2.44326 +H 0.95645 1.36495 -1.59370 +H 0.52234 -0.15458 -0.78547 +H 2.70941 2.18861 -0.58138 +H 4.55733 -0.86301 0.42005 +H 6.08686 0.02079 0.64687 +H 5.50334 -0.35031 -0.99599 +H 4.43461 3.23263 0.22941 + +15 +-1494.2 +C 0.79909 0.20205 0.12999 +N 2.23979 0.17737 -0.11337 +C 2.81210 1.30602 0.06816 +N 4.15335 1.37447 -0.14079 +C 4.89614 2.52018 0.01936 +C 6.36310 2.34466 -0.27022 +O 4.43263 3.60109 0.37121 +H 0.30253 -0.44819 -0.59644 +H 0.35779 1.20043 0.03093 +H 0.58354 -0.18170 1.13194 +H 2.32216 2.24325 0.38440 +H 4.58358 0.50759 -0.42818 +H 6.59249 1.33433 -0.61958 +H 6.93197 2.53567 0.64365 +H 6.66055 3.05491 -1.04643 + +15 +-1470.4 +C 0.59033 2.34854 -0.03828 +N 2.03662 2.54098 -0.10315 +C 2.69129 1.43588 -0.07454 +N 4.04373 1.33071 -0.13220 +C 4.92459 2.48093 -0.14041 +C 6.36991 2.03135 -0.18054 +O 6.72841 0.85633 -0.12167 +H 0.09411 3.30820 -0.21292 +H 0.28644 1.98870 0.95030 +H 0.23871 1.65078 -0.80643 +H 2.19818 0.44885 -0.00182 +H 4.49768 0.42748 -0.00986 +H 4.78577 3.08352 0.76269 +H 4.73928 3.09993 -1.02358 +H 7.11149 2.84515 -0.25000 + +15 +-1490.19 +C 0.98100 -0.50102 -0.27560 +N 2.39274 -0.30015 0.01660 +C 3.25566 -1.37985 -0.03008 +N 2.93079 -2.59280 -0.31575 +C 2.79135 1.01179 0.31105 +C 4.24829 1.24149 0.63318 +O 2.01448 1.96905 0.31145 +H 0.38564 0.40914 -0.16995 +H 0.58029 -1.25849 0.40618 +H 0.88324 -0.86780 -1.30272 +H 4.30768 -1.16486 0.19874 +H 1.93697 -2.69616 -0.51643 +H 4.87157 0.98993 -0.22886 +H 4.54038 0.65936 1.51108 +H 4.40350 2.29998 0.86529 + +17 +-1569.11 +C 1.04986 -0.11286 0.10358 +N 2.50052 -0.27649 -0.07471 +C 2.78781 -1.71285 -0.22564 +N 3.02537 0.53393 -1.03476 +C 4.24939 0.88411 -0.78862 +C 4.99707 1.76364 -1.76600 +O 4.12709 2.52502 -2.58234 +H 0.81100 0.94027 0.28920 +H 0.69330 -0.67833 0.97141 +H 0.49489 -0.43618 -0.78446 +H 2.41605 -2.27892 0.63556 +H 3.86873 -1.88374 -0.27262 +H 2.33927 -2.11888 -1.13910 +H 4.81310 0.52835 0.09260 +H 5.62498 1.12796 -2.39720 +H 5.64268 2.44479 -1.20476 +H 3.30132 2.00303 -2.64195 + +15 +-1435.76 +C 1.07056 -0.52252 0.46065 +N 1.81395 -1.39955 -0.45619 +C 2.47332 -2.44708 0.34155 +N 1.07169 -1.85661 -1.50256 +C 1.73792 -1.87241 -2.60994 +C 1.06012 -2.35239 -3.85202 +O 1.67860 -2.39732 -4.90343 +H 0.63025 0.31261 -0.09562 +H 1.73492 -0.08781 1.21524 +H 0.26021 -1.05975 0.96627 +H 3.13395 -2.00778 1.09685 +H 3.09940 -3.07533 -0.30173 +H 1.74214 -3.09331 0.84006 +H 2.78743 -1.55665 -2.73280 +H 0.00621 -2.64741 -3.72881 + +17 +-1590.29 +C 1.23914 -0.13154 0.49666 +N 2.45124 0.20398 -0.24865 +C 2.84932 -0.86983 -1.15749 +N 2.37644 1.46055 -0.90175 +C 1.27579 1.79203 -1.78998 +C 3.29164 2.43616 -0.53336 +O 3.30868 3.59621 -0.93112 +H 0.98031 0.67422 1.19264 +H 1.39965 -1.03175 1.10006 +H 0.38055 -0.30933 -0.16032 +H 3.03763 -1.79293 -0.59834 +H 3.78402 -0.61345 -1.66869 +H 2.08849 -1.07905 -1.91699 +H 0.95299 0.91208 -2.35195 +H 1.58260 2.56995 -2.49579 +H 0.44533 2.17553 -1.18942 +H 4.04287 2.05867 0.18122 + +15 +-1506.19 +C 1.12199 0.15728 0.47321 +C 2.51336 -0.15223 0.02528 +C 3.37867 0.96514 -0.53357 +N 3.64444 0.41263 0.79117 +N 4.64833 -0.52658 0.71284 +C 4.23072 -1.61528 0.15194 +C 2.82842 -1.56228 -0.33840 +H 0.99496 1.21534 0.72542 +H 0.86185 -0.43228 1.35827 +H 0.40841 -0.08549 -0.32046 +H 2.99093 1.97652 -0.53731 +H 4.09386 0.76299 -1.32239 +H 4.84896 -2.51280 0.01579 +H 2.79111 -1.74597 -1.41462 +H 2.22664 -2.30238 0.19546 + +17 +-1601.52 +C 1.01817 -0.42482 0.11174 +N 2.42334 -0.15963 -0.20520 +C 2.92025 -1.11637 -1.19661 +N 2.58526 1.15703 -0.66578 +C 3.37780 2.08333 -0.02916 +C 4.09487 1.63892 1.21815 +O 3.48460 3.22530 -0.47514 +H 0.66286 0.27105 0.88022 +H 0.89880 -1.43521 0.51798 +H 0.37126 -0.32396 -0.76748 +H 2.84100 -2.14084 -0.81679 +H 3.98112 -0.93486 -1.40300 +H 2.37099 -1.05182 -2.14300 +H 2.11073 1.47739 -1.50501 +H 3.37247 1.33664 1.98150 +H 4.68568 2.47147 1.61230 +H 4.77358 0.81251 0.98961 + +17 +-1612.67 +C 0.95835 0.06311 0.63024 +N 2.27267 0.19357 0.04081 +C 2.99051 1.36286 0.02273 +N 2.46530 2.54084 0.09898 +C 4.50997 1.25458 -0.04288 +C 5.14547 2.41455 -0.79767 +O 5.01930 3.62439 -0.05688 +H 0.62038 -0.97489 0.55191 +H 0.22675 0.69162 0.11372 +H 0.98372 0.33495 1.69023 +H 2.82969 -0.65185 0.12933 +H 1.44652 2.45859 0.11892 +H 4.77686 0.31137 -0.53230 +H 4.87408 1.22467 0.99062 +H 4.68618 2.55928 -1.78069 +H 6.21401 2.22770 -0.94118 +H 4.05516 3.69920 0.12890 + +17 +-1609.24 +C 0.83459 0.45364 -0.84787 +N 2.25452 0.29015 -1.06126 +C 3.19271 1.14208 -0.52766 +N 3.01952 2.41335 -0.38764 +C 4.53580 0.52953 -0.08326 +C 4.38270 -0.13191 1.27549 +O 4.92937 -0.46264 -1.02850 +H 0.29643 -0.40495 -1.26094 +H 0.46285 1.35379 -1.34589 +H 0.60919 0.51644 0.22137 +H 2.55751 -0.68429 -1.03879 +H 2.10638 2.66883 -0.76827 +H 5.30414 1.30906 -0.04403 +H 3.70182 -0.98905 1.22266 +H 3.99462 0.56811 2.02132 +H 5.34680 -0.51851 1.62198 +H 5.06035 0.01658 -1.86714 + +15 +-1479.07 +C 2.63726 -0.51758 -1.64754 +N 2.19348 0.73964 -1.07586 +C 2.97563 1.64906 -0.40128 +N 2.25893 2.65309 0.19785 +C 4.31690 1.55842 -0.35417 +C 5.19335 2.46192 0.41413 +O 6.41355 2.37108 0.35311 +H 1.78702 -1.02802 -2.11030 +H 3.05087 -1.17465 -0.87609 +H 3.38898 -0.35134 -2.42556 +H 1.27925 0.66502 -0.63588 +H 1.38201 2.79531 -0.29771 +H 2.75765 3.53527 0.25741 +H 4.85463 0.76884 -0.86414 +H 4.70190 3.21360 1.05053 + +17 +-1598.08 +C 0.75962 2.99472 2.23579 +N 1.34450 2.18788 1.19333 +C 2.45905 2.55478 0.47429 +N 2.79307 3.77300 0.20827 +C 3.33793 1.42332 -0.07567 +O 3.11779 0.23703 0.69241 +C 3.93099 -0.83084 0.22313 +H -0.10204 2.47323 2.66429 +H 0.40593 3.95395 1.84618 +H 1.48316 3.17669 3.03669 +H 1.38022 1.19251 1.42602 +H 2.09388 4.40469 0.60152 +H 4.38955 1.72644 -0.01600 +H 3.05682 1.25089 -1.12014 +H 3.76075 -1.69968 0.86435 +H 4.99009 -0.56135 0.27456 +H 3.65757 -1.09436 -0.80319 + +15 +-1424.26 +C 1.17095 -0.50310 -0.01606 +N 2.54380 -0.07830 -0.20338 +C 2.91735 1.11674 0.13021 +N 2.13500 2.15892 0.62332 +O 0.93746 2.34435 -0.08183 +C 4.39903 1.31613 -0.04238 +C 5.11568 2.30196 0.51227 +H 1.13270 -1.59690 -0.04235 +H 0.52952 -0.13675 -0.82293 +H 0.76800 -0.19902 0.95538 +H 2.63991 3.04076 0.67618 +H 0.27650 1.92012 0.49623 +H 4.89013 0.55568 -0.64441 +H 4.69566 3.05787 1.16324 +H 6.18812 2.34624 0.34204 + +13 +-1263.4 +C 1.09171 -0.29089 0.17840 +N 2.52947 -0.08799 0.11228 +C 2.94509 1.10604 -0.09302 +N 2.27119 2.29185 -0.27612 +O 2.93173 3.42985 0.20783 +C 4.39043 1.10835 -0.15937 +C 5.59097 1.11071 -0.21737 +H 0.88470 -1.36208 0.26404 +H 0.58916 0.06791 -0.72621 +H 0.66225 0.19971 1.05794 +H 1.30145 2.25662 0.02399 +H 3.62854 3.59088 -0.45871 +H 6.65520 1.09449 -0.26301 + +15 +-1429.97 +C 0.87314 0.32897 0.10034 +N 2.31231 0.07636 0.11836 +C 3.01522 1.15625 0.01312 +N 4.39427 1.19406 0.00716 +O 4.97934 -0.07537 0.12895 +C 5.20995 2.29636 -0.09941 +C 6.54671 2.34162 -0.10583 +H 0.35185 -0.55107 0.48938 +H 0.52565 0.50190 -0.92317 +H 0.59253 1.18078 0.72996 +H 2.55909 2.15839 -0.08650 +H 4.19580 -0.66388 0.18619 +H 4.65217 3.22507 -0.18697 +H 7.13675 1.43445 -0.02036 +H 7.07480 3.28392 -0.19635 + +16 +-1598.01 +C 0.79851 -0.10962 -0.01536 +N 2.23800 -0.23427 -0.14974 +C 2.82951 -1.47980 -0.02887 +O 2.24775 -2.54903 0.10347 +C 3.02364 0.96926 -0.13732 +C 4.13828 1.19670 -1.12566 +C 2.88224 2.00712 -1.22081 +H 0.42418 0.63131 -0.72632 +H 0.57158 0.21219 1.00504 +H 0.30056 -1.06429 -0.20430 +H 3.93064 -1.42560 -0.06499 +H 3.18800 1.34165 0.87211 +H 4.31496 0.45639 -1.89752 +H 5.03595 1.69010 -0.77110 +H 2.92533 3.05024 -0.93063 +H 2.21967 1.80565 -2.05453 + +16 +-1609.38 +C 1.42078 -0.62409 -0.18009 +N 2.82692 -0.34275 -0.05835 +C 3.34267 0.86362 -0.46344 +O 2.69059 1.75827 -0.98404 +C 4.79567 1.02287 -0.17800 +C 5.55277 2.23385 -0.67195 +C 5.24997 2.08991 0.79086 +H 1.26383 -1.69438 -0.02849 +H 1.06410 -0.33078 -1.17129 +H 0.88044 -0.05728 0.58270 +H 3.40645 -0.96670 0.48560 +H 5.35873 0.09414 -0.17212 +H 5.00913 2.98785 -1.23174 +H 6.57568 2.09251 -1.00009 +H 6.06959 1.85603 1.45956 +H 4.50295 2.75275 1.21480 + +18 +-1784.66 +C 1.47350 -0.18181 -0.44065 +C 2.83726 0.08198 0.11515 +C 3.64040 -1.07875 0.66237 +C 4.04799 -0.39399 -0.61671 +C 5.04420 0.71816 -0.62678 +N 4.23550 1.89722 -0.29978 +C 3.13206 1.48204 0.57719 +H 1.16477 0.62071 -1.12138 +H 0.74101 -0.24061 0.37289 +H 1.43357 -1.12410 -0.99760 +H 3.22426 -2.07723 0.58849 +H 4.24070 -0.92087 1.55101 +H 3.93708 -0.90179 -1.56316 +H 5.82381 0.55531 0.12570 +H 5.51417 0.83751 -1.60703 +H 4.80486 2.60650 0.15409 +H 3.44481 1.49078 1.62743 +H 2.28180 2.16022 0.45870 + +15 +-1476.65 +C 2.01921 -0.51413 0.49894 +N 3.37060 -0.07409 0.29442 +C 4.26632 -0.79528 -0.45299 +O 4.05328 -1.89235 -0.94912 +C 5.59719 -0.14470 -0.61733 +C 5.86435 0.73820 -1.80322 +N 5.63758 1.32773 -0.48618 +H 1.59879 0.03146 1.34696 +H 1.99919 -1.58854 0.69924 +H 1.43795 -0.30259 -0.40350 +H 3.63364 0.89018 0.47765 +H 6.43015 -0.69157 -0.19141 +H 5.07443 0.87219 -2.53269 +H 6.87349 0.78201 -2.19461 +H 6.52386 1.61464 -0.06433 + +14 +-1402.34 +C 1.42768 -0.53691 -0.00056 +N 2.82281 -0.21688 0.13673 +C 3.65426 -0.11241 -0.95059 +O 3.33329 -0.34187 -2.10794 +C 5.04020 0.29958 -0.62812 +C 5.44599 1.74431 -0.73778 +O 5.19049 1.13617 0.53637 +H 1.06417 -0.92297 0.95410 +H 1.28318 -1.28363 -0.78524 +H 0.88384 0.37524 -0.26166 +H 3.17427 0.13660 1.02032 +H 5.79851 -0.45070 -0.81149 +H 4.72301 2.45787 -1.11233 +H 6.47459 1.96666 -0.99016 + +16 +-1605.74 +C 3.81351 -1.07871 -1.02352 +N 2.91819 -0.14234 -0.34752 +C 1.68621 -0.65804 0.05917 +O 1.29002 -1.80863 -0.09688 +C 3.30828 1.18973 -0.13623 +C 2.36352 2.13364 0.57049 +C 4.49956 1.66737 -0.53932 +H 4.74147 -1.17085 -0.45003 +H 4.02471 -0.71318 -2.03357 +H 3.37703 -2.07742 -1.11452 +H 1.04008 0.07401 0.56228 +H 2.14314 1.77561 1.58161 +H 1.42882 2.23799 0.00964 +H 2.78539 3.13966 0.67479 +H 5.24384 1.07091 -1.05333 +H 4.77809 2.70280 -0.36372 + +16 +-1614.73 +C 1.77326 -0.56619 -1.37261 +N 3.16178 -0.39664 -1.03030 +C 3.56252 0.62574 -0.20599 +O 2.80022 1.42983 0.31559 +C 5.03468 0.66407 -0.00811 +C 5.58712 1.57936 0.80339 +C 7.05226 1.68773 1.06600 +H 1.64549 -1.54353 -1.84360 +H 1.48257 0.22395 -2.07018 +H 1.15547 -0.50175 -0.47253 +H 3.84667 -0.98629 -1.48110 +H 5.64265 -0.06434 -0.52871 +H 4.94996 2.29842 1.31721 +H 7.62949 0.94954 0.50048 +H 7.25222 1.53516 2.13082 +H 7.40819 2.68432 0.78815 + +18 +-1753.95 +C 1.45491 3.01263 0.20132 +N 2.80973 2.58336 0.43511 +C 3.42715 1.68247 -0.40741 +O 2.88982 1.23679 -1.41645 +C 4.83381 1.28650 0.04031 +C 5.39342 0.16833 -0.83757 +C 5.76916 2.49407 0.01737 +H 1.28211 3.93711 0.75745 +H 0.77484 2.23406 0.55761 +H 1.28667 3.18293 -0.86584 +H 3.22432 2.77033 1.33825 +H 4.75933 0.90847 1.06768 +H 5.48942 0.48951 -1.88065 +H 4.73568 -0.70730 -0.81933 +H 6.38144 -0.14580 -0.48605 +H 5.81215 2.94082 -0.98250 +H 6.78486 2.20716 0.30822 +H 5.43457 3.27312 0.71017 + +16 +-1612.53 +C 2.42037 3.40073 1.06129 +N 3.76706 3.03980 0.70621 +C 4.02970 1.86607 0.04446 +O 3.16615 1.06735 -0.29934 +C 5.48177 1.56876 -0.16025 +C 5.84668 0.11473 -0.13889 +C 6.37561 2.54129 -0.40564 +H 2.41304 4.43941 1.39934 +H 2.07705 2.74462 1.86551 +H 1.76380 3.28591 0.19405 +H 4.53281 3.54515 1.13214 +H 5.32366 -0.42635 -0.93407 +H 5.57734 -0.33214 0.82356 +H 6.92098 -0.03829 -0.28676 +H 6.09681 3.58693 -0.47948 +H 7.42299 2.30612 -0.57906 + +14 +-1455.26 +C 3.04205 -1.28568 -0.00155 +N 2.42953 0.01782 0.00036 +C 3.09279 1.21426 -0.00001 +O 2.48806 2.27991 -0.00048 +C 4.53875 1.20940 0.00000 +C 5.72891 1.20940 0.00000 +C 7.17291 1.20940 0.00000 +H 2.25372 -2.04191 0.00280 +H 3.66667 -1.39582 0.88893 +H 3.65784 -1.39684 -0.89804 +H 1.42117 0.10169 -0.00146 +H 7.56703 2.23022 -0.01174 +H 7.56686 0.68871 -0.87821 +H 7.56686 0.70905 0.88995 + +16 +-1609.12 +C 0.68453 0.15807 1.09094 +N 1.95987 -0.28621 0.58839 +C 3.00855 0.59879 0.44067 +O 2.94640 1.77751 0.78138 +C 4.26248 -0.01323 -0.17623 +C 4.58871 0.66890 -1.47274 +C 4.69234 0.04762 -2.65498 +H 0.11018 -0.71696 1.40359 +H 0.15561 0.68221 0.29080 +H 0.82502 0.83415 1.93877 +H 1.99809 -1.16862 0.09566 +H 4.13450 -1.09203 -0.31560 +H 5.08441 0.12451 0.53435 +H 4.75070 1.74554 -1.42416 +H 4.54456 -1.02238 -2.75851 +H 4.93502 0.60859 -3.55313 + +14 +-1452.52 +C 1.93523 -0.91357 -0.47824 +N 3.19768 -0.25724 -0.25376 +C 3.33296 1.10261 -0.45676 +O 2.44090 1.79970 -0.93464 +C 4.70453 1.66203 -0.11750 +C 5.08381 1.43348 1.28662 +C 5.40439 1.25656 2.43114 +H 2.09644 -1.99386 -0.46691 +H 1.52017 -0.60790 -1.44254 +H 1.24409 -0.63180 0.32057 +H 3.88861 -0.72521 0.31998 +H 4.69611 2.73740 -0.32818 +H 5.43520 1.20323 -0.79302 +H 5.69024 1.11184 3.44774 + +15 +-1489.24 +C 1.09981 0.05440 0.14409 +N 2.51139 0.00613 -0.20911 +C 3.02359 -1.25735 -0.50270 +O 2.40239 -2.31467 -0.49013 +C 3.26378 1.17149 -0.23783 +C 4.72653 1.09783 -0.60912 +N 2.78283 2.33677 0.03827 +H 0.57929 0.70947 -0.56205 +H 1.00040 0.47157 1.15145 +H 0.62178 -0.92808 0.12492 +H 4.09026 -1.25569 -0.76437 +H 4.83618 0.69419 -1.61962 +H 5.26225 0.46605 0.10497 +H 5.17546 2.09580 -0.58805 +H 1.79396 2.31351 0.27992 + +18 +-1780.35 +C 1.03501 -0.07012 -0.05125 +C 2.52647 0.06503 -0.00923 +C 3.43739 -0.58878 -1.09344 +C 4.51460 -0.31108 0.00550 +C 3.39148 -0.74335 1.00489 +N 4.53876 1.16617 0.10673 +C 3.10127 1.46909 0.10913 +H 0.57516 0.33951 0.85426 +H 0.73455 -1.12030 -0.13055 +H 0.61425 0.46137 -0.91211 +H 3.54712 -0.05437 -2.04291 +H 3.24217 -1.64590 -1.31044 +H 5.46479 -0.84145 -0.01603 +H 3.19097 -1.82030 1.05587 +H 3.45941 -0.35452 2.02613 +H 4.96123 1.51195 0.96784 +H 2.83559 2.10456 -0.74236 +H 2.79787 1.96354 1.03872 + +17 +-1624.97 +C 0.86680 0.77312 0.09849 +N 2.30215 0.68575 0.18417 +C 3.09491 1.79459 -0.03149 +O 2.64409 2.91720 -0.22923 +C 4.57538 1.47907 0.02830 +C 5.41898 2.70452 -0.30154 +N 6.84598 2.38338 -0.22869 +H 0.43576 -0.13905 0.51728 +H 0.58240 0.87061 -0.95258 +H 0.51051 1.64479 0.65405 +H 2.73334 -0.22982 0.18587 +H 4.78837 0.67216 -0.68327 +H 4.80591 1.11830 1.03797 +H 5.19799 3.52485 0.39083 +H 5.18642 3.05961 -1.31186 +H 7.09847 2.17582 0.73723 +H 7.38190 3.21391 -0.48239 + +15 +-1494.64 +C 1.24004 -0.37044 -0.20103 +N 2.66080 -0.16698 -0.08115 +C 3.19163 1.10008 -0.10771 +O 2.53098 2.11804 -0.26500 +C 4.66466 1.11204 0.07391 +C 5.31953 2.27547 0.15333 +N 6.67191 2.45128 0.31334 +H 1.04265 -1.44300 -0.26135 +H 0.87237 0.12889 -1.10157 +H 0.74356 0.05219 0.67645 +H 3.24932 -0.96297 0.12016 +H 5.18763 0.16869 0.13959 +H 4.77599 3.22040 0.10020 +H 7.24008 1.64611 0.06436 +H 7.02106 3.32067 -0.08585 + +17 +-1627.89 +C 1.49374 -0.63499 0.19180 +N 2.78273 -0.02782 0.37253 +C 3.78703 -0.16185 -0.56652 +O 3.71447 -0.91015 -1.53605 +C 5.03320 0.68246 -0.22266 +C 5.90434 0.92066 -1.44926 +N 4.61457 1.97433 0.38004 +H 0.94099 -0.56825 1.13132 +H 1.61168 -1.68181 -0.10105 +H 0.95754 -0.09746 -0.59483 +H 2.89025 0.77877 0.98496 +H 5.60321 0.12071 0.52676 +H 5.35391 1.45456 -2.23228 +H 6.24230 -0.02967 -1.87674 +H 6.79330 1.50725 -1.19482 +H 4.15808 2.52893 -0.34653 +H 5.45556 2.49791 0.62719 + +13 +-1359.55 +C 1.37671 -0.56961 -0.26777 +N 2.76906 -0.20400 -0.17423 +C 3.14272 1.12584 -0.16187 +O 2.34160 2.04707 -0.29445 +C 4.62162 1.36837 0.01247 +C 4.94282 1.52860 1.42767 +N 5.23311 1.62238 2.54867 +H 1.30578 -1.65465 -0.37158 +H 0.92547 -0.08033 -1.13532 +H 0.86157 -0.24638 0.64081 +H 3.42365 -0.91278 0.13348 +H 4.89234 2.26438 -0.55643 +H 5.18554 0.53528 -0.42131 + +14 +-1431.75 +C 0.98565 -0.17391 0.40903 +N 2.36727 -0.29974 -0.01869 +C 2.82900 -1.58064 -0.29246 +O 2.17710 -2.61598 -0.21137 +C 3.04910 0.88578 -0.29559 +C 4.49621 0.77330 -0.70676 +O 2.51140 1.99425 -0.24186 +H 0.87715 0.66527 1.10314 +H 0.63424 -1.08538 0.90099 +H 0.36683 0.01650 -0.47372 +H 3.87464 -1.61439 -0.62874 +H 5.06057 0.20163 0.03477 +H 4.93489 1.77464 -0.76112 +H 4.57153 0.31025 -1.69402 + +16 +-1557.87 +C 0.96964 -0.27038 0.00488 +N 2.40243 -0.12400 -0.03447 +C 2.98225 1.12584 -0.07605 +O 2.34000 2.16893 -0.14143 +C 4.49373 1.08435 -0.00611 +C 5.09614 2.47234 -0.15737 +O 4.78999 3.27795 0.97552 +H 0.72208 -1.32888 -0.10343 +H 0.51670 0.30575 -0.80685 +H 0.60100 0.10291 0.96440 +H 2.97679 -0.92357 0.19977 +H 4.86052 0.43482 -0.80860 +H 4.77428 0.65377 0.96200 +H 4.73940 2.98209 -1.05840 +H 6.18615 2.39760 -0.21971 +H 3.82589 3.44511 0.93276 + +16 +-1556.54 +C 1.29872 -0.55567 -0.82744 +N 2.68888 -0.38946 -0.49721 +C 3.37128 0.77246 -0.80313 +O 2.88515 1.69991 -1.44109 +C 4.81621 0.75595 -0.27229 +C 5.51152 2.09677 -0.44350 +O 4.83456 0.37528 1.10353 +H 1.05636 -1.62052 -0.78982 +H 1.09582 -0.16125 -1.82723 +H 0.69704 -0.01226 -0.09371 +H 3.11033 -0.98882 0.20576 +H 5.36342 -0.00889 -0.83373 +H 4.99171 2.88442 0.11405 +H 5.55072 2.39356 -1.49708 +H 6.53427 2.05128 -0.05328 +H 4.42229 1.10373 1.60224 + +14 +-1430.2 +C 1.06417 -0.04572 -0.74207 +N 2.50005 -0.08322 -0.74244 +C 3.24071 0.34085 0.33715 +O 2.79313 0.77060 1.38798 +C 4.75205 0.23266 0.11836 +C 5.62350 0.67518 1.25454 +O 5.17611 -0.19045 -0.95273 +H 0.70033 -0.46347 -1.68325 +H 0.73227 0.99063 -0.63785 +H 0.68712 -0.63186 0.10019 +H 3.01466 -0.39913 -1.56080 +H 5.38279 0.10152 2.15295 +H 5.48130 1.74355 1.43465 +H 6.67176 0.49706 0.99926 + +14 +-1422.33 +C 1.63895 -0.92266 0.22859 +N 2.95751 -0.34115 0.20367 +C 3.13790 0.99161 -0.09590 +O 2.21051 1.76580 -0.30657 +C 4.57765 1.42852 -0.09960 +C 4.81573 2.60780 -0.99340 +O 5.81175 2.70872 -1.70679 +H 1.72454 -1.97630 0.50341 +H 1.18583 -0.82941 -0.76214 +H 1.02323 -0.39306 0.96057 +H 3.75858 -0.95171 0.30613 +H 5.22322 0.60707 -0.42662 +H 4.84990 1.71312 0.92161 +H 4.10071 3.44398 -0.90524 + +17 +-1598.79 +C 1.18736 0.29154 1.54203 +N 2.32618 1.04898 2.01319 +C 3.43682 1.19217 1.23018 +O 4.34016 2.11287 1.65640 +C 4.47232 2.37627 3.05959 +N 3.62587 0.54715 0.13237 +C 4.86577 0.83524 -0.57750 +H 0.44468 0.21065 2.34176 +H 1.47763 -0.72316 1.25094 +H 0.71738 0.79042 0.68830 +H 2.07065 1.88349 2.52216 +H 5.46313 2.80894 3.22721 +H 4.39568 1.45397 3.64478 +H 3.71944 3.10482 3.37461 +H 4.92617 0.19223 -1.46134 +H 5.74460 0.62228 0.04058 +H 4.89700 1.87363 -0.92378 + +17 +-1654.22 +C 1.48092 0.22631 -0.37382 +C 2.83111 -0.11339 0.17059 +C 3.09615 -1.54873 0.54380 +N 4.24274 -1.93437 -0.29490 +C 5.04157 -0.73265 -0.57753 +C 4.05596 0.39049 -0.50730 +N 3.63153 0.97053 0.76651 +H 1.41725 1.27165 -0.69701 +H 0.71327 0.06391 0.39035 +H 1.24306 -0.40522 -1.23664 +H 2.24461 -2.20345 0.33436 +H 3.34903 -1.63364 1.60675 +H 4.80711 -2.64084 0.17061 +H 5.83296 -0.60693 0.16958 +H 5.49855 -0.80891 -1.56812 +H 3.97438 0.99441 -1.39852 +H 4.19987 0.61625 1.53581 + +16 +-1546.18 +C 1.32400 2.85541 2.42300 +N 2.09767 1.79439 1.83842 +C 2.37814 1.75019 0.49129 +O 2.06785 2.63577 -0.30111 +C 3.12772 0.48790 0.05852 +O 3.31503 -0.42755 1.14106 +C 4.00615 -1.59499 0.71365 +H 1.38509 2.77553 3.51068 +H 0.28458 2.75653 2.09905 +H 1.71473 3.82270 2.09491 +H 2.30205 0.94875 2.36393 +H 4.10285 0.79687 -0.33340 +H 2.53887 0.00462 -0.72874 +H 4.98801 -1.33392 0.30755 +H 3.41830 -2.13299 -0.03582 +H 4.14859 -2.24645 1.57966 + +15 +-1439.99 +C 0.85018 -0.04706 0.08408 +N 2.20852 -0.31584 -0.36031 +C 2.61085 -1.65144 -0.38025 +O 1.87337 -2.62929 -0.31301 +N 3.19616 0.66274 -0.09934 +C 4.05524 0.81322 -1.28166 +C 2.98507 1.81224 -0.98828 +H 0.56022 0.98405 -0.13385 +H 0.78773 -0.22856 1.16209 +H 0.15587 -0.72357 -0.42409 +H 3.70199 -1.76534 -0.49346 +H 3.91639 0.15839 -2.13381 +H 5.08195 1.09182 -1.07751 +H 3.27973 2.77220 -0.58278 +H 2.12543 1.83554 -1.64695 + +15 +-1474.93 +C 1.19987 0.50204 -0.56994 +N 2.48205 0.61208 0.07134 +C 3.62595 0.14083 -0.53232 +O 3.67176 -0.28987 -1.67874 +N 4.71287 0.23006 0.34102 +C 5.71869 -0.79475 0.34804 +C 6.01595 0.56518 -0.16198 +H 0.84440 -0.52726 -0.46860 +H 1.28160 0.75440 -1.63070 +H 0.50346 1.18390 -0.07586 +H 2.53236 0.70037 1.07592 +H 5.56605 -1.60077 -0.35779 +H 6.04214 -1.07128 1.34116 +H 6.55166 1.26326 0.46558 +H 6.07493 0.72672 -1.23111 + +17 +-1624.5 +C 1.41819 -0.28009 -0.76052 +N 2.82230 -0.12002 -0.47259 +C 3.33303 1.13453 -0.25601 +O 2.63254 2.14214 -0.31981 +N 4.68711 1.16959 0.03981 +C 5.63154 0.10113 -0.25525 +C 5.27837 2.46565 0.32771 +H 1.24640 -1.30833 -1.08628 +H 1.11350 0.41611 -1.54646 +H 0.84418 -0.07786 0.14818 +H 3.23740 -0.83846 0.10010 +H 5.15090 -0.83923 -0.52810 +H 6.26025 -0.06283 0.62506 +H 6.25985 0.41536 -1.09502 +H 4.53731 3.16950 0.71651 +H 5.70336 2.87046 -0.59566 +H 6.06886 2.34324 1.07408 + +15 +-1494.34 +C 1.41138 -0.13574 -1.48264 +N 2.54911 -0.41218 -0.64176 +C 3.44957 0.59332 -0.36326 +O 3.37905 1.71821 -0.84142 +N 4.43521 0.16173 0.50016 +C 5.44140 0.96600 0.96411 +C 6.41120 0.50400 1.75713 +H 0.93329 -1.08282 -1.74269 +H 1.73221 0.38245 -2.39061 +H 0.70911 0.49611 -0.93194 +H 2.42464 -1.10549 0.07959 +H 4.45907 -0.82137 0.72521 +H 5.41340 2.00939 0.65281 +H 6.45833 -0.53010 2.07883 +H 7.19365 1.17140 2.10440 + +13 +-1289.21 +C 6.19398 3.31738 -0.34995 +N 5.47345 3.27759 0.72075 +N 4.63955 2.21810 0.72380 +C 4.53666 1.76444 2.11325 +C 3.45737 2.60793 1.50830 +C 2.20563 1.98250 1.04621 +O 1.25104 1.84738 1.80184 +H 6.92156 4.13333 -0.48358 +H 6.13047 2.57120 -1.16207 +H 5.19028 2.21168 2.85264 +H 4.35068 0.70678 2.25027 +H 3.37364 3.63734 1.83637 +H 2.16344 1.65684 -0.00727 + +13 +-1317.5 +C 1.38063 -0.17366 0.12714 +N 2.63495 0.12653 0.12978 +N 2.91454 1.32460 -0.45629 +C 2.63331 2.60421 0.22887 +C 3.94000 3.13346 -0.38302 +C 4.23209 1.65695 -0.68695 +O 5.21868 1.01590 -0.96808 +H 1.04694 -1.12078 0.57931 +H 0.60081 0.46812 -0.31753 +H 2.62594 2.52012 1.32027 +H 1.72057 3.08842 -0.12662 +H 3.83034 3.75036 -1.27897 +H 4.63094 3.59868 0.32272 + +15 +-1456.7 +C 3.16049 0.13386 1.57847 +N 2.47561 0.39998 0.31786 +N 2.79555 1.62964 -0.26242 +C 2.36923 2.93341 0.26284 +C 3.64715 3.51493 -0.37494 +C 4.07935 2.04459 -0.52458 +O 5.12387 1.46457 -0.70997 +H 2.84260 -0.84125 1.96101 +H 2.91959 0.88381 2.33821 +H 4.24636 0.09060 1.45054 +H 1.46554 0.35155 0.45213 +H 2.32857 2.98522 1.35474 +H 1.43038 3.28580 -0.17147 +H 3.50898 4.02986 -1.32942 +H 4.27447 4.10669 0.29461 + +13 +-1296.98 +C 1.47914 -0.23298 0.24194 +N 2.59049 0.35949 0.52798 +N 2.79817 1.45512 -0.24133 +C 2.78717 2.75314 0.47656 +C 4.02710 3.10751 -0.34513 +O 4.64420 4.12741 -0.57266 +C 4.18905 1.63463 -0.72374 +H 1.18923 -1.13962 0.79590 +H 0.78169 0.11521 -0.54043 +H 2.98274 2.70572 1.55232 +H 1.91456 3.37638 0.27210 +H 4.32511 1.45361 -1.79201 +H 4.96565 1.12467 -0.14522 + +15 +-1422.49 +C 1.57368 2.56761 0.40968 +N 2.75557 2.36414 -0.07240 +N 3.38695 1.29508 0.46765 +C 4.73067 1.02505 -0.06979 +C 5.77533 1.81241 0.73303 +O 6.00444 0.67162 1.61029 +C 5.32139 -0.19059 0.65733 +H 0.97579 3.41430 0.03811 +H 1.10758 1.93124 1.18171 +H 3.35595 1.29283 1.49273 +H 4.82888 1.02976 -1.15760 +H 5.43015 2.69141 1.28574 +H 6.68793 2.06681 0.18338 +H 6.04396 -0.77314 0.07576 +H 4.62068 -0.87257 1.14848 + +15 +-1520.69 +C 1.26544 0.12293 0.58554 +C 2.58713 -0.14746 -0.05229 +C 3.33847 0.97064 -0.71480 +N 3.80594 0.41702 0.56263 +C 4.66195 -0.65707 0.50074 +N 4.31798 -1.77735 -0.06235 +C 2.89821 -1.57025 -0.46119 +H 1.16103 1.17161 0.88313 +H 1.13589 -0.49379 1.48069 +H 0.45507 -0.11115 -0.11196 +H 2.97847 1.98559 -0.62010 +H 3.98659 0.76760 -1.55742 +H 5.64165 -0.49013 0.97406 +H 2.78728 -1.70773 -1.54140 +H 2.26836 -2.29477 0.06488 + +15 +-1421.17 +C 1.46604 1.09164 0.64242 +N 2.59194 0.77575 0.09267 +N 3.41201 1.84273 -0.06938 +C 4.81230 1.51871 -0.35616 +C 5.58609 2.79434 -0.44426 +C 6.73910 2.94138 -1.40092 +O 5.44804 3.50296 -1.68432 +H 0.71155 0.30978 0.82320 +H 1.20668 2.11674 0.96173 +H 3.08269 2.44006 -0.83579 +H 4.88324 0.94406 -1.28728 +H 5.22580 0.90595 0.45265 +H 5.59310 3.36417 0.47547 +H 7.05120 2.08432 -1.98410 +H 7.53528 3.62791 -1.14246 + +13 +-1287.92 +C 1.45355 -0.27838 -0.06943 +N 2.74071 -0.19905 -0.03052 +N 3.15035 1.13057 -0.03136 +C 4.43903 1.20872 -0.00086 +C 5.04150 2.55002 -0.00173 +C 5.18514 3.31708 1.28453 +O 6.29577 2.63311 0.69261 +H 0.96552 -1.26547 -0.07434 +H 0.79517 0.60628 -0.09923 +H 5.10713 0.33043 0.02062 +H 4.94454 3.11097 -0.92275 +H 4.75863 2.89966 2.18876 +H 5.17792 4.39843 1.23855 + +15 +-1423.22 +C 2.36762 -1.06699 -0.56786 +N 3.67554 -0.46084 -0.34509 +N 3.68975 0.89441 -0.30521 +C 4.87550 1.39132 -0.17864 +C 4.99748 2.85533 -0.13112 +C 4.71286 3.60368 1.14338 +O 6.05396 3.32875 0.72115 +H 2.46970 -2.15425 -0.62892 +H 1.93294 -0.71633 -1.50899 +H 1.68130 -0.82933 0.25047 +H 4.08649 -0.86836 0.49920 +H 5.79909 0.78852 -0.11441 +H 4.84384 3.37288 -1.06999 +H 4.32588 3.05376 1.99184 +H 4.36132 4.62454 1.06755 + +13 +-1310.11 +C 5.52336 -0.87836 -0.25401 +N 5.33060 0.25567 -0.83907 +N 4.67389 1.14081 0.00631 +C 4.50038 2.28078 -0.57918 +C 3.84889 3.41261 0.14541 +C 4.87421 4.36093 0.68556 +O 4.89793 5.55631 0.40753 +H 6.03267 -1.69250 -0.79174 +H 5.20101 -1.08525 0.78054 +H 4.86383 2.47810 -1.60400 +H 3.25648 3.03526 0.98400 +H 3.18999 3.94134 -0.54922 +H 5.60407 3.92934 1.39271 + +13 +-1319.09 +C 2.13161 0.61912 -0.13984 +N 3.32672 0.56579 -0.62390 +N 4.29691 1.03880 0.19093 +C 5.61520 1.04739 -0.17986 +C 6.64996 1.50113 0.53371 +C 8.01133 1.43262 -0.02448 +O 8.97713 1.84112 0.60849 +H 1.28539 0.25401 -0.74307 +H 1.89356 1.01449 0.86154 +H 4.08180 1.42588 1.10977 +H 5.75549 0.62377 -1.17329 +H 6.55015 1.92857 1.52280 +H 8.11015 0.99755 -1.03287 + +15 +-1444.04 +C 1.38241 1.97295 -0.21270 +N 2.57944 2.07451 -0.68742 +N 3.54458 1.95820 0.25768 +C 4.92969 2.08202 -0.21718 +C 5.19448 3.45702 -0.81569 +C 6.62709 3.60486 -1.24825 +O 7.51361 2.78468 -1.02902 +H 0.52029 2.05239 -0.89359 +H 1.15807 1.81488 0.85667 +H 3.46432 1.07270 0.76619 +H 5.14408 1.29332 -0.94856 +H 5.59878 1.91553 0.63531 +H 4.98304 4.24995 -0.08951 +H 4.57004 3.62645 -1.70008 +H 6.85952 4.54599 -1.77670 + +15 +-1467.24 +C 1.25141 0.09267 0.15370 +N 2.63949 0.51510 0.07093 +N 3.69253 -0.37599 -0.03359 +C 3.45572 -1.63984 -0.11630 +C 2.93127 1.88479 0.07527 +C 4.39599 2.24325 -0.01171 +O 2.07228 2.76699 0.13402 +H 0.58016 0.93652 0.33625 +H 1.13518 -0.61555 0.97922 +H 0.96692 -0.37566 -0.79356 +H 4.30797 -2.33405 -0.19302 +H 2.45771 -2.10483 -0.12342 +H 4.94954 1.78784 0.81379 +H 4.50732 3.32935 0.06271 +H 4.80562 1.91855 -0.97192 + +17 +-1578.71 +C 2.43071 -1.20640 -1.12753 +N 3.49963 -0.51480 -0.41461 +N 3.44422 0.83436 -0.46100 +C 4.53822 1.40593 -0.06827 +C 4.66318 2.90746 -0.00900 +C 3.59700 3.62746 -0.81820 +O 2.31417 3.44742 -0.22720 +H 2.57392 -2.28830 -1.05203 +H 2.43935 -0.93859 -2.18865 +H 1.45206 -0.95608 -0.70621 +H 3.50474 -0.84652 0.55270 +H 5.41307 0.82743 0.28227 +H 5.65772 3.16717 -0.38668 +H 4.61482 3.19263 1.04776 +H 3.55875 3.27261 -1.85316 +H 3.80305 4.70196 -0.83456 +H 2.14142 2.48327 -0.27198 + +17 +-1581.3 +C 2.12747 -1.05991 -0.34666 +N 3.51874 -0.64324 -0.22054 +N 3.72149 0.69236 -0.15252 +C 4.95155 1.09163 0.01112 +C 6.15068 0.18549 0.15888 +C 5.19804 2.59066 0.08410 +O 5.15191 3.01784 1.43554 +H 2.06506 -2.15276 -0.33516 +H 1.69478 -0.69945 -1.28577 +H 1.52989 -0.68003 0.48752 +H 4.05906 -1.07280 -0.97504 +H 5.92587 -0.65192 0.82583 +H 6.99366 0.73960 0.58193 +H 6.43688 -0.19433 -0.82521 +H 4.43578 3.12931 -0.48670 +H 6.18069 2.82865 -0.33163 +H 4.25971 2.78716 1.75709 + +15 +-1451.52 +C 1.48665 -0.47810 -0.95465 +N 2.82692 -0.31892 -0.39724 +N 3.24809 0.95906 -0.25976 +C 4.52329 1.12886 -0.05923 +C 5.59427 0.07214 0.00851 +C 4.98635 2.56330 0.06656 +O 6.15889 2.83662 0.26903 +H 1.24891 -1.54207 -1.04910 +H 1.42771 -0.03020 -1.95220 +H 0.73476 -0.01096 -0.31076 +H 2.85343 -0.81111 0.50049 +H 5.18453 -0.93064 0.13777 +H 6.25827 0.27411 0.85326 +H 6.17573 0.09905 -0.91695 +H 4.18791 3.31430 -0.03819 + +18 +-1779.73 +C 1.01021 0.00349 0.05134 +C 2.52883 -0.00156 -0.05341 +C 3.23731 -0.96520 -1.06450 +C 4.73456 -0.75290 -0.85510 +C 4.74155 0.77533 -0.81221 +C 3.24632 1.01249 -1.00754 +N 2.82479 0.05627 -2.11487 +H 0.67523 0.85830 0.64805 +H 0.66201 -0.90864 0.54714 +H 0.51603 0.06355 -0.92344 +H 2.94170 -0.03466 0.96493 +H 2.85000 -1.97698 -1.18590 +H 5.09020 -1.19367 0.08177 +H 5.33191 -1.14444 -1.68502 +H 5.34153 1.20701 -1.62027 +H 5.10229 1.16015 0.14696 +H 2.86782 2.03274 -1.07122 +H 3.41867 0.07717 -2.94321 + +17 +-1577.14 +C 3.91350 -1.33953 -0.65838 +N 4.66936 -0.24736 -0.04962 +N 4.16837 0.99138 -0.26894 +C 5.06302 1.92144 -0.12862 +C 4.69773 3.37723 -0.35569 +C 4.99404 3.76391 -1.79346 +O 3.32558 3.60998 -0.07766 +H 4.39923 -2.29389 -0.43495 +H 3.88020 -1.22455 -1.74592 +H 2.88977 -1.37246 -0.27245 +H 4.71959 -0.43223 0.95676 +H 6.12144 1.70413 0.10476 +H 5.29405 3.98646 0.32926 +H 4.35442 3.20863 -2.48998 +H 6.03834 3.56381 -2.05602 +H 4.78786 4.82788 -1.95460 +H 2.85773 2.80169 -0.37017 + +15 +-1456.12 +C 2.19475 -0.86443 0.16680 +N 3.52717 -0.32181 -0.07724 +N 3.70851 0.96761 0.29685 +C 4.86544 1.44132 -0.03604 +C 5.23409 2.85932 0.30313 +C 4.19573 3.70473 0.97710 +O 6.36200 3.24316 0.02019 +H 2.14194 -1.89516 -0.19672 +H 1.43553 -0.28090 -0.36386 +H 1.96068 -0.86241 1.23614 +H 4.21540 -0.94522 0.35422 +H 5.64548 0.87528 -0.57403 +H 3.94045 3.27602 1.94930 +H 3.30700 3.77947 0.34565 +H 4.59503 4.71086 1.13389 + +15 +-1446.08 +C 1.42257 -0.43090 -0.81711 +N 2.81268 -0.19347 -0.44548 +N 3.16847 1.10747 -0.33111 +C 4.42210 1.27366 -0.05170 +C 4.97720 2.65382 0.11796 +C 5.60791 2.86931 1.46004 +O 5.93201 1.96445 2.22319 +H 1.24345 -1.50559 -0.91407 +H 1.19417 0.03712 -1.77971 +H 0.74080 -0.03357 -0.05886 +H 3.01560 -0.71480 0.41240 +H 5.12866 0.42898 0.05279 +H 4.17899 3.39151 -0.00970 +H 5.74101 2.82253 -0.64691 +H 5.82812 3.92064 1.71246 + +15 +-1457.02 +C 1.10220 1.80851 -1.30421 +N 1.55898 1.99064 0.07385 +N 2.90434 2.44403 0.10578 +C 3.15876 3.79120 0.27320 +C 2.23503 4.75319 0.38976 +C 3.91691 1.48098 0.07563 +O 3.75101 0.26597 0.00669 +H 0.06191 1.46836 -1.29798 +H 1.69884 1.05792 -1.83338 +H 1.13941 2.74886 -1.86403 +H 1.55559 1.06937 0.52527 +H 4.20948 4.06835 0.31641 +H 1.17191 4.53761 0.36463 +H 2.52843 5.78862 0.52338 +H 4.92536 1.92396 0.13050 + +17 +-1598.25 +C 2.75415 -0.71983 0.61159 +N 2.97949 0.23276 -0.47210 +N 3.32591 1.51282 0.03161 +C 2.25703 2.43906 0.37230 +C 4.62745 2.00498 -0.10469 +C 5.66540 1.02992 -0.60569 +O 4.93188 3.17063 0.15560 +H 2.53462 -1.70499 0.18922 +H 1.90717 -0.42518 1.23921 +H 3.64335 -0.82006 1.24236 +H 2.13485 0.31519 -1.04184 +H 1.37725 1.89653 0.72893 +H 1.99979 3.01780 -0.51982 +H 2.59501 3.12581 1.15389 +H 5.66964 0.12159 0.00210 +H 6.65602 1.48854 -0.52983 +H 5.47444 0.78722 -1.65445 + +17 +-1566.13 +C 3.54721 -1.80419 -0.58514 +N 4.39569 -0.65523 -0.28734 +N 3.77300 0.54668 -0.31747 +C 4.58724 1.54804 -0.19716 +C 4.06913 2.96762 -0.19567 +O 4.35030 3.63195 1.03000 +C 3.52552 3.17263 2.09543 +H 4.14276 -2.72159 -0.55837 +H 3.11188 -1.71439 -1.58554 +H 2.73833 -1.89520 0.14679 +H 4.85267 -0.81512 0.61439 +H 5.67973 1.42206 -0.08748 +H 2.99728 2.99703 -0.41928 +H 4.59876 3.50560 -0.98801 +H 3.72065 3.79768 2.97076 +H 3.76890 2.13761 2.35160 +H 2.46658 3.25988 1.83500 + +17 +-1581.66 +C 2.34984 -1.02954 -1.13666 +N 3.67569 -0.75125 -0.59603 +N 3.91672 0.54916 -0.29613 +C 5.10039 0.83563 0.15650 +C 6.23959 -0.11845 0.37788 +O 5.46177 2.10640 0.48331 +C 4.47617 3.11881 0.25476 +H 2.27799 -2.08446 -1.41716 +H 2.15987 -0.42891 -2.03175 +H 1.57368 -0.81530 -0.39525 +H 3.83211 -1.36176 0.20948 +H 5.92500 -0.93365 1.03467 +H 7.08433 0.39059 0.85159 +H 6.57034 -0.52146 -0.58298 +H 4.93096 4.08722 0.48091 +H 3.62084 2.97322 0.92133 +H 4.16110 3.12492 -0.79344 + +11 +-1163.28 +C 1.36665 -0.45885 0.27488 +N 2.64060 -0.63609 0.37628 +N 3.39407 0.48117 0.16768 +C 4.77136 0.47989 0.23541 +O 5.42541 1.50061 0.04319 +C 5.45481 -0.75852 0.54092 +C 6.02997 -1.78295 0.79411 +H 0.68637 -1.31147 0.42893 +H 0.89879 0.51200 0.03857 +H 2.96055 1.37071 -0.04899 +H 6.53780 -2.69147 1.01854 + +15 +-1460.16 +C 0.92245 -0.13724 0.05505 +N 2.36060 -0.12338 0.27595 +N 2.98406 -1.34628 0.63321 +C 3.09631 1.00582 -0.10103 +O 2.57778 2.01570 -0.57596 +C 4.57281 0.93209 0.10946 +C 5.37411 1.92953 -0.28845 +H 0.50516 0.86665 0.17959 +H 0.44202 -0.81282 0.76936 +H 0.72993 -0.47819 -0.96680 +H 2.80476 -2.02368 -0.11133 +H 2.52608 -1.70652 1.47292 +H 4.98394 0.06074 0.60146 +H 4.97831 2.81475 -0.77825 +H 6.44528 1.87758 -0.12891 + +13 +-1299.23 +C 0.80996 -0.06527 -0.13103 +N 2.23742 -0.03253 0.14467 +N 2.90581 -1.29041 0.22022 +C 3.01494 1.13121 0.12719 +O 4.23584 1.12241 0.26436 +C 2.34731 2.40159 -0.07037 +C 1.80477 3.46141 -0.23506 +H 0.30516 0.73557 0.41630 +H 0.38611 -1.02592 0.17648 +H 0.65701 0.08200 -1.20420 +H 3.21680 -1.39985 1.19020 +H 3.78747 -1.18570 -0.29768 +H 1.33558 4.40674 -0.38042 + +18 +-1780.81 +C 0.81863 0.05246 -0.02843 +C 2.29011 -0.08014 0.14560 +C 3.14819 -0.99874 -0.68507 +C 2.71903 -1.56367 -2.00152 +C 2.96999 -0.42226 -2.97008 +C 2.84879 0.84077 -2.12342 +N 3.28588 0.48024 -0.76469 +H 0.49578 1.05789 0.26263 +H 0.30660 -0.66215 0.62512 +H 0.46809 -0.13334 -1.04698 +H 2.55103 0.01153 1.19617 +H 3.97806 -1.51829 -0.22433 +H 3.30319 -2.44794 -2.27434 +H 1.66369 -1.85221 -1.98623 +H 3.99032 -0.49927 -3.36773 +H 2.27725 -0.43291 -3.81696 +H 3.50315 1.62190 -2.52442 +H 1.83228 1.24586 -2.14524 + +15 +-1433.09 +C 7.13218 -0.15142 1.13282 +N 6.16867 0.91790 0.89212 +N 5.18925 0.62085 -0.00025 +C 4.38587 1.60415 -0.24103 +O 3.30981 1.55715 -1.08201 +C 3.09581 0.36043 -1.76750 +C 1.88330 0.00568 -2.19536 +H 7.89674 0.19049 1.83630 +H 7.63303 -0.43860 0.20315 +H 6.64061 -1.03213 1.55759 +H 5.78016 1.21185 1.79257 +H 4.45550 2.60989 0.20750 +H 3.98934 -0.22585 -1.94233 +H 1.01774 0.63130 -2.00682 +H 1.73704 -0.92150 -2.73836 + +15 +-1461.5 +C 3.06807 0.26539 2.49804 +N 2.53750 1.22010 1.52718 +N 3.08039 0.97062 0.24672 +C 4.12778 1.74951 -0.21547 +O 4.67282 2.63050 0.44208 +C 4.52753 1.40848 -1.60524 +C 5.53680 2.05960 -2.20055 +H 2.63211 0.46447 3.48142 +H 4.15664 0.34642 2.58561 +H 2.80944 -0.76121 2.21907 +H 2.85437 2.15943 1.80708 +H 2.60467 0.30618 -0.35606 +H 3.99149 0.62630 -2.12493 +H 6.08439 2.84678 -1.68947 +H 5.83592 1.81666 -3.21440 + +13 +-1299.9 +C 1.34421 -0.04079 0.04846 +N 2.26848 0.77127 0.83770 +N 3.08245 1.55486 -0.01193 +C 4.36925 1.14837 -0.31895 +O 4.87164 0.08916 0.03681 +C 5.13629 2.08093 -1.11520 +C 5.77528 2.85524 -1.77499 +H 0.72407 -0.64362 0.71890 +H 1.88077 -0.72109 -0.62144 +H 0.67707 0.59156 -0.54629 +H 2.89003 0.13042 1.35010 +H 2.77323 2.48862 -0.26864 +H 6.35415 3.53278 -2.35843 + +16 +-1548.81 +C 1.49661 2.10466 1.18096 +N 2.68115 2.18983 0.67911 +O 3.24491 0.90641 0.64804 +C 4.57738 1.01259 0.10231 +C 5.66864 1.58209 1.04414 +C 6.63343 0.53696 0.45444 +C 5.39458 -0.30303 0.09326 +H 0.87977 3.00956 1.28985 +H 1.05307 1.15184 1.51681 +H 4.56631 1.49269 -0.88636 +H 5.45704 1.44223 2.11044 +H 5.94717 2.62468 0.87004 +H 7.19190 0.89567 -0.41773 +H 7.32953 0.07890 1.16128 +H 5.44606 -0.82123 -0.86793 +H 5.09896 -1.01881 0.86889 + +15 +-1412.44 +C 1.82255 1.71235 1.17209 +N 3.00953 1.93395 0.72016 +O 3.62553 0.70208 0.46046 +C 4.95214 0.96008 -0.05144 +C 6.03736 1.35706 0.96927 +N 6.99625 0.46732 0.26681 +C 5.84041 -0.28027 -0.28209 +H 1.16813 2.55690 1.43681 +H 1.41257 0.69748 1.31199 +H 4.92172 1.61385 -0.93375 +H 5.83202 1.04751 2.00095 +H 6.31877 2.41431 0.97085 +H 7.53723 0.95363 -0.44964 +H 5.95398 -0.58949 -1.32502 +H 5.56430 -1.15716 0.31482 + +14 +-1343.02 +C 1.41199 2.46007 0.58466 +N 2.65515 2.46031 0.24071 +O 3.12003 1.13779 0.24087 +C 4.50440 1.14770 -0.17317 +C 5.54441 1.59078 0.86035 +O 6.32286 0.38336 0.66004 +C 5.23702 -0.19505 -0.10516 +H 0.85771 3.40966 0.64233 +H 0.85634 1.53923 0.83013 +H 4.62563 1.63338 -1.14982 +H 5.19095 1.66631 1.89321 +H 6.11083 2.48775 0.59559 +H 5.58067 -0.58643 -1.06662 +H 4.73232 -0.98627 0.45753 + +16 +-1546.98 +C 1.12597 1.54318 0.25680 +N 2.27964 1.09030 -0.09872 +O 3.22595 2.11799 0.04638 +C 4.49638 1.63517 -0.39603 +C 5.48299 2.75899 -0.33094 +C 6.32771 2.97764 0.89867 +C 6.96303 2.47516 -0.36901 +H 0.24250 0.88782 0.21602 +H 0.96781 2.57740 0.60684 +H 4.41064 1.28773 -1.43204 +H 4.80296 0.79392 0.23684 +H 5.12943 3.63244 -0.86757 +H 6.22843 2.28527 1.72728 +H 6.52907 3.99986 1.19878 +H 7.59454 3.15807 -0.92640 +H 7.29527 1.44340 -0.39553 + +15 +-1412.57 +C 1.15252 0.61910 -0.79149 +N 2.30782 0.36696 -0.27350 +O 3.06682 1.54841 -0.27222 +C 4.38399 1.24454 0.20019 +C 5.21781 2.48565 0.11175 +C 5.48180 3.32588 1.33389 +N 6.54322 2.51835 0.73873 +H 0.40569 -0.18399 -0.88175 +H 0.86519 1.61679 -1.16248 +H 4.82113 0.46513 -0.43448 +H 4.31983 0.87163 1.22939 +H 5.13663 2.97024 -0.85372 +H 5.11610 2.98574 2.29488 +H 5.56478 4.39908 1.22013 +H 7.18337 3.10026 0.19427 + +14 +-1341.11 +C 1.10177 1.56704 0.16261 +N 2.24491 0.98719 0.02794 +O 3.25502 1.96116 0.09225 +C 4.51548 1.32721 -0.14079 +C 5.58169 2.37020 -0.11454 +C 6.42908 2.60179 1.10829 +O 6.91788 1.85740 -0.01782 +H 0.17697 0.96993 0.14116 +H 0.99226 2.65649 0.29968 +H 4.49997 0.84487 -1.12436 +H 4.68318 0.56342 0.62724 +H 5.40324 3.18524 -0.80247 +H 6.20755 2.05075 2.01377 +H 6.84039 3.58998 1.26847 + +14 +-1392.87 +C 1.07575 -0.05940 -0.15607 +N 2.35309 -0.12041 0.00883 +O 2.86719 1.18480 0.01601 +C 4.28295 1.11231 0.20516 +C 4.84432 2.52802 0.20563 +C 6.30244 2.53617 0.38928 +C 7.49388 2.54562 0.53840 +H 0.48170 -0.98546 -0.19044 +H 0.52880 0.89204 -0.26745 +H 4.72688 0.52178 -0.60580 +H 4.49525 0.61317 1.15868 +H 4.36134 3.11292 0.99765 +H 4.58038 3.02669 -0.73476 +H 8.55160 2.55414 0.67031 + +16 +-1640.68 +C 1.09352 0.07142 -0.39964 +C 2.36961 -0.17303 0.32875 +C 3.50653 -0.99283 -0.22145 +C 3.69102 -1.21513 -1.65013 +C 3.86407 -0.07250 -2.32096 +C 3.78219 1.06984 -1.35408 +N 3.63466 0.48326 0.00612 +H 0.68837 1.05084 -0.12533 +H 0.35636 -0.68509 -0.11046 +H 1.18181 0.03601 -1.48842 +H 2.17810 -0.26294 1.39423 +H 4.08678 -1.60846 0.45575 +H 3.69599 -2.20054 -2.09544 +H 4.02313 0.02830 -3.38257 +H 4.71290 1.64598 -1.38772 +H 2.95564 1.74641 -1.59474 + +13 +-1302.22 +C 1.02190 1.08507 1.06670 +N 2.30003 1.18105 1.21554 +O 2.90771 0.99619 -0.03505 +C 4.32468 1.12237 0.11126 +C 4.73599 2.58179 0.24952 +C 4.52353 3.30628 -1.00832 +N 4.37843 3.88454 -2.00528 +H 0.35712 1.20073 1.93639 +H 0.54326 0.89000 0.09193 +H 4.78734 0.66703 -0.77171 +H 4.65320 0.54470 0.98410 +H 5.79732 2.63278 0.51776 +H 4.16985 3.07260 1.04862 + +14 +-1361.68 +C 2.80372 0.79378 2.05399 +N 3.68791 1.57100 1.52662 +O 3.90407 1.17217 0.20033 +C 4.95888 1.95962 -0.36127 +C 4.51061 3.38805 -0.61692 +C 3.41914 3.39287 -1.64822 +O 3.50409 3.99801 -2.71243 +H 2.49172 0.94590 3.09942 +H 2.32921 -0.03690 1.50471 +H 5.25439 1.47750 -1.29947 +H 5.82661 1.93701 0.30824 +H 5.34886 3.98857 -0.98491 +H 4.11219 3.86077 0.28605 +H 2.50078 2.84037 -1.38458 + +15 +-1426.76 +C 2.35931 -1.22519 0.83254 +N 2.11390 0.04500 0.16973 +O 0.82920 0.53931 0.44976 +C 3.07880 1.04115 0.07238 +N 2.72797 2.29627 0.13783 +C 4.52433 0.71682 -0.14714 +C 5.47079 1.66416 -0.15818 +H 3.15190 -1.78502 0.32764 +H 1.45877 -1.84835 0.80847 +H 2.64252 -1.06778 1.87803 +H 0.45128 0.65270 -0.44437 +H 1.71956 2.28363 0.33079 +H 4.78725 -0.31914 -0.30980 +H 5.22391 2.71232 -0.00755 +H 6.51211 1.41265 -0.32461 + +13 +-1266.16 +C 0.84004 -0.01240 0.08116 +N 2.28804 -0.00410 0.18159 +O 2.83413 -1.21195 -0.28629 +C 3.03076 1.11868 -0.11845 +N 2.68155 2.35390 -0.17121 +C 4.44505 0.99963 -0.38905 +C 5.62149 0.90216 -0.61244 +H 0.40222 0.77421 0.70343 +H 0.43726 -0.96876 0.43164 +H 0.52306 0.13801 -0.95608 +H 3.59673 -1.35762 0.30667 +H 1.69024 2.44305 0.04654 +H 6.66434 0.83438 -0.81694 + +10 +-1073.75 +C 1.79038 2.40133 -1.54827 +N 2.60135 1.87982 -0.69345 +O 3.73820 2.70613 -0.57874 +C 4.62697 2.18009 0.32320 +O 4.52605 1.15001 0.97448 +C 5.79811 3.01731 0.45338 +C 6.77383 3.71064 0.56500 +H 0.83737 1.89944 -1.77680 +H 1.99874 3.34554 -2.07934 +H 7.64204 4.31874 0.67065 + +14 +-1375.66 +C 2.39900 -0.40905 -1.71019 +N 2.57796 0.35253 -0.49082 +O 1.74477 -0.14875 0.53660 +C 3.84569 0.78014 -0.13366 +O 4.77595 0.87456 -0.93255 +C 4.01137 1.19573 1.29009 +C 5.17152 1.70765 1.72411 +H 2.95248 0.05772 -2.53006 +H 1.33449 -0.44464 -1.95831 +H 2.77719 -1.42436 -1.55624 +H 1.04306 0.52873 0.55656 +H 3.17918 1.07461 1.96985 +H 6.02089 1.83530 1.05800 +H 5.29407 2.00883 2.75868 + +12 +-1216.53 +C 0.74569 -0.06151 0.06246 +N 2.15367 -0.02157 -0.27423 +O 2.79338 -1.24756 0.05960 +C 2.97080 1.08960 -0.15354 +O 4.18788 0.99311 -0.01116 +C 2.36245 2.40155 -0.17284 +C 1.86750 3.49761 -0.18373 +H 0.22624 0.79689 -0.37029 +H 0.64208 -0.03100 1.15111 +H 0.30886 -0.98614 -0.32459 +H 3.72828 -0.97120 0.17962 +H 1.44141 4.47330 -0.19167 + +18 +-1705.39 +C 1.88706 -0.57837 -0.96401 +O 1.73866 0.72475 -0.41915 +C 2.99859 1.38011 -0.17546 +C 3.33457 2.51784 -1.09994 +C 2.87930 2.80290 0.30824 +C 3.82796 3.31246 1.34033 +N 3.74512 4.76372 1.35835 +H 0.89262 -0.98428 -1.16730 +H 2.39270 -1.23048 -0.24553 +H 2.45176 -0.53947 -1.90019 +H 3.81821 0.78978 0.22394 +H 2.64385 2.74034 -1.90517 +H 4.37636 2.67130 -1.35326 +H 1.87282 3.18056 0.45710 +H 4.85809 3.00254 1.13172 +H 3.55028 2.91690 2.32281 +H 4.02453 5.12829 0.44965 +H 4.41104 5.13033 2.03507 + +18 +-1707.6 +C 1.99399 -0.50512 -1.00800 +O 1.80411 0.70256 -0.28237 +C 3.04676 1.36899 0.02612 +C 3.49600 2.41573 -0.95269 +C 2.95500 2.84282 0.38880 +C 1.59937 3.50647 0.41278 +N 3.91489 3.38262 1.37335 +H 1.01356 -0.93788 -1.22129 +H 2.57190 -1.21708 -0.41177 +H 2.50466 -0.30465 -1.95428 +H 3.81257 0.78565 0.52906 +H 2.88597 2.58677 -1.83227 +H 4.55804 2.51575 -1.13886 +H 0.95188 3.16547 -0.40212 +H 1.70584 4.59213 0.31485 +H 1.09143 3.29496 1.35928 +H 4.80860 2.89649 1.32978 +H 3.56096 3.23467 2.31839 + +14 +-1444.69 +C 2.43737 -0.92417 -0.85442 +O 2.01120 0.35189 -0.39319 +C 3.11198 1.21090 -0.03154 +C 3.52387 2.21186 -1.07232 +C 2.75385 2.66717 0.14229 +C 3.42719 3.42679 1.15438 +N 3.98349 4.03796 1.96892 +H 1.55400 -1.50408 -1.13406 +H 2.97069 -1.45411 -0.05961 +H 3.08121 -0.81546 -1.73236 +H 3.88284 0.80593 0.61915 +H 3.00368 2.20303 -2.02313 +H 4.57726 2.45657 -1.14752 +H 1.71200 2.93285 -0.01105 + +18 +-1770.01 +C 1.03412 -0.03158 0.04464 +C 2.54757 0.05965 -0.09952 +C 3.25036 1.09280 -1.02389 +C 2.85866 0.10705 -2.14523 +N 3.15943 -0.94831 -1.08192 +C 4.62310 -0.75575 -0.86538 +C 4.71998 0.76946 -0.81714 +H 0.67517 0.77624 0.69091 +H 0.75316 -0.97913 0.51556 +H 0.49029 0.04560 -0.89940 +H 2.97214 0.00278 0.91470 +H 2.90311 2.12306 -1.05760 +H 3.50318 0.08010 -3.03274 +H 1.82409 0.13408 -2.50317 +H 4.95036 -1.22064 0.07093 +H 5.20613 -1.18146 -1.68911 +H 5.34603 1.17016 -1.62076 +H 5.08929 1.13152 0.14781 + +21 +-2044.96 +C 1.26066 -0.48337 -0.27273 +C 2.78983 -0.42589 -0.27699 +C 3.31972 -0.81720 -1.65772 +C 3.26225 0.97445 0.15166 +C 4.75492 1.06762 0.29569 +C 5.58625 1.73518 -0.76985 +C 5.39181 2.40790 0.55949 +H 0.86409 -0.23944 0.71831 +H 0.90798 -1.48622 -0.53530 +H 0.83492 0.22443 -0.99215 +H 3.15892 -1.16206 0.44884 +H 3.01780 -0.09158 -2.42014 +H 2.93672 -1.79944 -1.95463 +H 4.41220 -0.88039 -1.66001 +H 2.81697 1.21708 1.12477 +H 2.89445 1.72740 -0.55705 +H 5.17639 0.21897 0.82401 +H 5.08633 2.16396 -1.63106 +H 6.56075 1.31439 -0.99009 +H 6.23619 2.44226 1.23875 +H 4.75746 3.28619 0.59800 + +18 +-1705.29 +C 2.04849 -0.48716 -1.37145 +O 2.24533 0.05725 -0.07455 +C 3.06477 1.24457 -0.01119 +C 2.41676 2.57255 -0.48800 +C 3.17495 3.27623 0.66003 +C 3.15613 1.91893 1.39216 +N 4.46174 1.67013 2.00220 +H 1.42872 -1.38289 -1.28228 +H 3.00983 -0.76355 -1.81345 +H 1.53588 0.23601 -2.01164 +H 4.04117 1.06724 -0.48501 +H 1.32575 2.59999 -0.38725 +H 2.68981 2.89733 -1.49536 +H 4.16189 3.64765 0.35700 +H 2.63047 4.08713 1.15173 +H 2.29490 1.75732 2.04822 +H 5.25972 1.80170 1.38450 +H 4.54659 0.71750 2.36237 + +18 +-1708.68 +C 1.90415 -0.67299 -1.19538 +O 1.70995 0.40154 -0.28385 +C 2.92312 1.10020 0.08732 +C 3.78883 0.36259 1.06349 +C 3.53156 2.01999 -0.93983 +C 2.74355 2.60413 0.19575 +N 3.42783 3.41788 1.20310 +H 2.47142 -0.34831 -2.07217 +H 0.92220 -1.02100 -1.52664 +H 2.41608 -1.50302 -0.70167 +H 4.70610 0.90794 1.30312 +H 4.09098 -0.60714 0.65773 +H 3.24187 0.18795 1.99487 +H 3.08294 2.06759 -1.92506 +H 4.60668 2.14924 -0.94684 +H 1.75220 2.97938 -0.05450 +H 4.38326 3.10559 1.36375 +H 2.94806 3.33994 2.09987 + +18 +-1705.89 +C 2.31958 -0.81582 -0.91146 +O 1.95797 0.43609 -0.34467 +C 3.09709 1.28680 -0.10106 +C 3.38922 2.36130 -1.11707 +C 2.60012 2.48703 -2.37583 +C 2.76189 2.73050 0.19840 +N 3.54414 3.49113 1.17665 +H 1.40699 -1.38707 -1.10079 +H 2.94921 -1.37793 -0.21519 +H 2.84633 -0.66886 -1.85914 +H 3.93975 0.85754 0.43269 +H 4.42873 2.61962 -1.28124 +H 1.53340 2.29243 -2.22434 +H 2.97289 1.78181 -3.12530 +H 2.70247 3.49851 -2.78176 +H 1.70539 2.99235 0.18391 +H 4.51484 3.18392 1.20206 +H 3.17549 3.33648 2.11517 + +14 +-1470.81 +C 3.19515 -1.10848 0.50292 +O 2.41687 0.05852 0.27609 +C 3.05699 1.22627 0.16168 +C 2.51511 2.47867 -0.04896 +C 3.57365 3.41669 -0.10204 +C 4.74348 2.71592 0.07707 +N 4.42174 1.39190 0.23549 +H 2.51388 -1.96129 0.57325 +H 3.74489 -1.03501 1.44711 +H 3.88063 -1.29015 -0.33143 +H 1.45847 2.68552 -0.15260 +H 3.48899 4.48411 -0.25434 +H 5.77449 3.04220 0.10546 +H 5.09365 0.65349 0.38362 + +18 +-1723.02 +C 1.85069 -0.20833 -1.50835 +O 2.15896 0.22359 -0.19051 +C 3.01182 1.36392 -0.16300 +C 2.30515 2.63856 -0.60742 +C 2.98893 3.71516 0.21041 +N 3.12654 3.09223 1.52128 +C 3.45892 1.68114 1.27306 +H 1.24115 -1.11368 -1.43829 +H 2.76562 -0.44790 -2.05908 +H 1.27579 0.55221 -2.04461 +H 3.90057 1.18105 -0.78016 +H 1.23127 2.59186 -0.38124 +H 2.40987 2.81112 -1.68349 +H 3.97352 3.95540 -0.20638 +H 2.39571 4.63209 0.26005 +H 3.84788 3.54557 2.07805 +H 4.54257 1.53808 1.36056 +H 2.97255 1.04119 2.01657 + +16 +-1583.01 +C 1.00595 0.10401 -0.13068 +O 2.40717 0.04935 -0.36500 +C 3.07686 1.23434 -0.22690 +C 4.40173 1.34314 -0.29051 +C 4.81123 2.75549 -0.09444 +N 3.56306 3.54407 -0.05760 +C 2.45190 2.56679 0.01464 +H 0.60784 -0.91132 -0.22428 +H 0.50887 0.73089 -0.87726 +H 0.78864 0.45951 0.88251 +H 5.08576 0.52328 -0.44389 +H 5.35687 2.87286 0.84767 +H 5.45187 3.09733 -0.91449 +H 3.48364 4.03425 -0.94729 +H 1.69904 2.80966 -0.74183 +H 1.99190 2.61381 1.00695 + +18 +-1703.61 +C 1.55117 -0.59580 -0.99463 +O 2.27382 -0.08592 0.11715 +C 3.03276 1.13887 -0.08072 +C 4.26902 0.86934 -0.93599 +C 2.22931 2.41824 -0.44475 +N 2.99287 3.18179 0.56422 +C 3.35044 1.91054 1.23156 +H 0.91542 -1.41374 -0.64545 +H 2.24030 -0.98843 -1.74654 +H 0.91559 0.17703 -1.43471 +H 4.91139 1.75320 -1.01562 +H 3.98958 0.57977 -1.95392 +H 4.86844 0.06080 -0.50431 +H 1.15775 2.36265 -0.21888 +H 2.34461 2.78198 -1.47059 +H 3.79950 3.67169 0.17663 +H 4.38493 1.86069 1.58583 +H 2.69012 1.66311 2.07156 + +18 +-1707.8 +C 1.90990 -0.50287 -1.26147 +O 2.20270 0.08582 -0.00187 +C 3.07848 1.23295 -0.03575 +C 2.45856 2.56572 -0.52104 +C 3.13030 3.28258 0.66228 +N 4.42687 3.81242 0.23381 +C 3.32811 1.91279 1.33272 +H 1.25518 -1.36285 -1.09961 +H 2.83198 -0.84403 -1.74071 +H 1.39713 0.21678 -1.90580 +H 4.01971 0.98919 -0.54642 +H 1.36285 2.57991 -0.46659 +H 2.75075 2.88277 -1.52725 +H 2.50604 4.00054 1.19955 +H 5.05116 3.14753 -0.22071 +H 4.96711 4.22472 0.99459 +H 4.30506 1.71664 1.78609 +H 2.55696 1.68253 2.07851 + +14 +-1471.43 +C 3.03418 -1.14527 0.51071 +O 2.31331 0.06046 0.29705 +C 3.09426 1.15665 0.18230 +C 2.54117 2.39710 -0.02684 +N 3.56308 3.30638 -0.10135 +C 4.76150 2.65860 0.05806 +C 4.49982 1.31626 0.23689 +H 2.30888 -1.96097 0.58813 +H 3.59772 -1.10835 1.44928 +H 3.69638 -1.36532 -0.33364 +H 1.51052 2.70688 -0.12833 +H 3.44995 4.30077 -0.25077 +H 5.69390 3.20577 0.03073 +H 5.24976 0.55223 0.38828 + +13 +-1343.03 +C 3.05956 -1.17050 0.51348 +O 2.35023 0.03714 0.28938 +C 3.14168 1.12118 0.16417 +N 2.50364 2.27100 -0.04671 +N 3.49544 3.17052 -0.13292 +C 4.73863 2.62556 0.01669 +C 4.54039 1.27833 0.21382 +H 2.32816 -1.97989 0.59963 +H 3.62505 -1.13063 1.45095 +H 3.71951 -1.40543 -0.32882 +H 3.24895 4.14135 -0.29554 +H 5.63122 3.23249 -0.02973 +H 5.30279 0.53026 0.36933 + +18 +-1781.29 +C 0.76583 0.06231 -0.02022 +C 2.24363 0.02598 0.17134 +C 3.15419 -0.87129 -0.63430 +C 2.75660 -1.47424 -1.94739 +C 2.95774 -0.34355 -2.96530 +N 2.80191 0.91724 -2.21992 +C 3.18875 0.62207 -0.83053 +H 0.35947 0.98731 0.40191 +H 0.30188 -0.77885 0.50500 +H 0.46030 0.01423 -1.06931 +H 2.49238 0.15578 1.22002 +H 3.99885 -1.34802 -0.15846 +H 3.38224 -2.33771 -2.19629 +H 1.71295 -1.80539 -1.92487 +H 3.97615 -0.39564 -3.36912 +H 2.25411 -0.41161 -3.79959 +H 3.38799 1.63885 -2.63728 +H 4.04571 1.16660 -0.44548 + +12 +-1251.77 +C 3.27095 -1.02071 0.52551 +O 2.40444 0.07306 0.24626 +C 2.98264 1.27027 0.16505 +C 2.48244 2.52238 -0.08236 +C 3.61166 3.35709 -0.03219 +N 4.73134 2.67714 0.22689 +O 4.33084 1.35300 0.35184 +H 2.66551 -1.93067 0.56286 +H 3.75766 -0.89644 1.49913 +H 4.01735 -1.14170 -0.26724 +H 1.45258 2.78382 -0.27012 +H 3.67182 4.42651 -0.17183 + +14 +-1365.72 +C 3.17592 -1.09325 -0.41046 +O 2.34367 0.01760 -0.11232 +C 3.06728 1.24448 -0.06347 +C 3.31357 1.79174 -1.44956 +C 3.08003 3.22195 -1.17567 +N 2.52862 3.49923 -0.04612 +O 2.29712 2.26100 0.60454 +H 2.55331 -1.99183 -0.43367 +H 3.93844 -1.21987 0.36358 +H 3.64928 -0.97465 -1.38961 +H 3.99843 1.12237 0.50427 +H 2.60172 1.43728 -2.20001 +H 4.33173 1.61271 -1.80176 +H 3.34197 3.98540 -1.92016 + +12 +-1248.57 +C 3.08141 -1.16933 0.53279 +O 2.35530 0.01478 0.24348 +C 3.12663 1.11559 0.11603 +N 2.47825 2.24824 -0.15597 +O 3.46532 3.21984 -0.23854 +C 4.67545 2.64771 -0.01494 +C 4.51726 1.30585 0.21681 +H 2.36506 -1.99257 0.61449 +H 3.60755 -1.08799 1.49035 +H 3.78021 -1.41342 -0.27496 +H 5.52171 3.31743 -0.05565 +H 5.29489 0.58869 0.42487 + +18 +-1703.82 +C 2.00366 -0.49375 -1.42901 +O 2.24283 0.01620 -0.12576 +C 3.06292 1.20587 -0.06155 +C 2.41341 2.54768 -0.46725 +N 3.09864 3.20401 0.67172 +C 3.18964 1.87371 1.33484 +C 4.49843 1.67492 2.07432 +H 1.38921 -1.39370 -1.34359 +H 2.95033 -0.75509 -1.91080 +H 1.46807 0.24491 -2.03213 +H 4.03466 1.03876 -0.54562 +H 1.31955 2.56831 -0.38921 +H 2.70051 2.93072 -1.45076 +H 4.00439 3.60191 0.42149 +H 2.32998 1.67130 1.98893 +H 5.36599 1.88913 1.44039 +H 4.58611 0.63980 2.42022 +H 4.55087 2.32504 2.95341 + +17 +-1575.22 +C 2.24778 -0.73437 -1.13590 +O 1.88882 0.52654 -0.58700 +C 3.03455 1.27357 -0.11342 +C 3.52442 2.39523 -0.99823 +N 2.90569 2.61918 -2.31561 +C 2.75003 2.70876 0.25936 +N 3.42153 3.32462 1.41207 +H 1.34223 -1.22037 -1.50826 +H 2.69628 -1.36764 -0.36477 +H 2.94583 -0.60385 -1.96815 +H 3.77205 0.74641 0.48414 +H 4.59163 2.60441 -0.97701 +H 1.92080 2.35008 -2.26877 +H 3.31792 1.99436 -3.00650 +H 1.72682 3.05152 0.12392 +H 4.37174 2.97854 1.52824 +H 2.92374 3.09687 2.27184 + +16 +-1504.16 +C 2.19595 -0.83276 -1.05766 +O 1.88451 0.47535 -0.59763 +C 3.05632 1.19657 -0.14536 +C 3.54072 2.30718 -1.04584 +N 2.87684 2.56203 -2.33629 +C 2.82076 2.63394 0.23657 +O 3.64636 3.15154 1.29407 +H 1.27754 -1.29917 -1.42333 +H 2.59577 -1.43629 -0.23739 +H 2.91880 -0.78593 -1.87775 +H 3.79240 0.66266 0.44837 +H 4.61267 2.48947 -1.05658 +H 1.91206 2.22410 -2.27843 +H 3.30577 1.98933 -3.06338 +H 1.80041 2.99807 0.17597 +H 3.71485 4.11969 1.22273 + +14 +-1397.01 +C 1.74375 -0.52758 -1.26317 +O 1.95293 0.20618 -0.06622 +C 3.04272 1.15972 -0.10394 +C 2.72846 2.55647 -0.69799 +N 3.32238 3.14329 0.50772 +C 3.27591 1.97141 1.20475 +O 3.35538 1.78752 2.39471 +H 0.90996 -1.21702 -1.10909 +H 2.63909 -1.10423 -1.51299 +H 1.49650 0.15240 -2.08330 +H 3.97165 0.70200 -0.46629 +H 1.66819 2.80319 -0.80844 +H 3.27434 2.80841 -1.60988 +H 3.04776 3.97846 1.00911 + +18 +-1707.52 +C 0.46762 0.73792 0.44414 +O 1.65393 0.57927 -0.32297 +C 2.82083 1.23183 0.24106 +C 3.53771 0.44303 1.31147 +N 3.99619 -0.82458 0.75147 +C 3.64584 1.98786 -0.77359 +C 2.84055 2.74041 0.24523 +H 0.62204 0.41840 1.47814 +H -0.31187 0.11267 0.00082 +H 0.13328 1.77853 0.41815 +H 2.85923 0.25421 2.14927 +H 4.39865 0.99519 1.70339 +H 3.21557 -1.24052 0.24069 +H 4.22610 -1.46512 1.50772 +H 3.30203 1.98606 -1.80140 +H 4.72436 1.97015 -0.66952 +H 3.37754 3.24779 1.03775 +H 1.96819 3.27558 -0.10967 + +18 +-1696.1 +C 1.96548 -0.57476 -1.30556 +O 2.22734 0.01255 -0.03922 +C 3.09644 1.16987 -0.05350 +C 2.50117 2.50576 -0.55598 +N 3.08220 3.20865 0.60797 +C 4.37372 3.80261 0.26243 +C 3.27255 1.90908 1.29186 +H 1.31605 -1.44130 -1.15933 +H 2.89998 -0.90529 -1.76707 +H 1.45891 0.14202 -1.95729 +H 4.06103 0.92460 -0.51930 +H 1.40482 2.52612 -0.56205 +H 2.84684 2.83032 -1.54354 +H 4.87015 4.16588 1.16922 +H 4.22101 4.66922 -0.39010 +H 5.05926 3.11396 -0.24535 +H 4.23723 1.75705 1.78815 +H 2.48320 1.69173 2.02153 + +12 +-1271.03 +C 3.28549 -1.03201 0.52408 +O 2.42094 0.06588 0.26009 +C 3.00756 1.25403 0.13639 +C 2.53939 2.52200 -0.11209 +N 3.58497 3.41268 -0.14036 +C 4.63173 2.65272 0.09010 +O 4.36642 1.32908 0.26923 +H 2.67227 -1.93464 0.60022 +H 3.81090 -0.89762 1.47587 +H 3.99930 -1.17498 -0.29450 +H 1.51665 2.83186 -0.26947 +H 5.66964 2.94967 0.15403 + +15 +-1505.88 +C 0.99746 0.02319 0.53891 +C 2.32474 -0.01412 -0.13595 +C 2.62571 0.94704 -1.26672 +C 4.02338 1.29103 -1.61802 +C 4.52859 -0.08178 -1.88585 +N 3.63854 -1.01517 -1.77564 +N 2.39279 -0.48861 -1.51488 +H 0.98282 0.81672 1.29282 +H 0.80377 -0.92847 1.04430 +H 0.17770 0.20782 -0.16383 +H 3.11370 -0.31178 0.54463 +H 1.87029 1.62879 -1.62636 +H 4.57467 1.74950 -0.79422 +H 4.10498 1.90042 -2.52084 +H 5.58315 -0.26402 -2.13257 + +13 +-1354.18 +C 3.06592 -1.06769 0.53606 +O 2.28545 0.09279 0.27948 +C 3.05332 1.19661 0.18575 +C 2.50776 2.43334 -0.05900 +N 3.57197 3.28887 -0.08499 +C 4.69930 2.54935 0.14098 +N 4.41667 1.27705 0.30888 +H 2.38601 -1.92294 0.60028 +H 3.59437 -0.98619 1.49261 +H 3.77081 -1.25962 -0.28076 +H 1.49037 2.76021 -0.21048 +H 3.53936 4.28668 -0.24191 +H 5.68761 2.98880 0.17153 + +13 +-1302.69 +C 2.85255 -1.18467 -0.32501 +O 2.27860 0.03728 0.11780 +C 3.18197 1.11356 0.05713 +C 2.62105 2.30309 0.77035 +N 2.51929 3.35911 0.02867 +N 2.96570 3.02194 -1.28582 +C 3.31902 1.77744 -1.28041 +H 2.09420 -1.96839 -0.24754 +H 3.70272 -1.45990 0.30668 +H 3.16846 -1.10865 -1.36956 +H 4.15848 0.85884 0.47970 +H 2.35411 2.26097 1.83420 +H 3.71210 1.24021 -2.15255 + +15 +-1448. +C 2.11405 -0.31785 -1.56898 +O 2.22216 0.17993 -0.24366 +C 3.21078 1.18701 -0.10978 +C 3.40746 1.57029 1.35796 +N 2.70907 2.85280 1.45043 +N 2.57743 3.45872 0.24938 +C 2.80060 2.54025 -0.63485 +H 1.35685 -1.10653 -1.57836 +H 3.06577 -0.74639 -1.89773 +H 1.79851 0.47182 -2.25682 +H 4.15632 0.87252 -0.56504 +H 4.47172 1.72247 1.56921 +H 2.99727 0.83785 2.05868 +H 3.07268 3.46875 2.17834 +H 2.72571 2.71761 -1.71634 + +13 +-1338.4 +C 3.07187 -1.12493 0.51536 +O 2.31621 0.05953 0.29513 +C 3.07041 1.17301 0.17966 +C 2.51474 2.40846 -0.03485 +N 3.56254 3.27934 -0.09673 +N 4.76358 2.69205 0.06334 +C 4.45958 1.40069 0.23263 +H 2.37107 -1.96145 0.59371 +H 3.63226 -1.06682 1.45488 +H 3.74361 -1.32695 -0.32615 +H 1.49289 2.73602 -0.14597 +H 3.53467 4.28278 -0.24465 +H 5.26415 0.69479 0.38538 + +12 +-1243.33 +C 3.07341 -1.13401 0.54442 +O 2.31823 0.04695 0.29919 +C 3.07339 1.15811 0.15448 +C 2.53407 2.39277 -0.08721 +O 3.53198 3.30779 -0.18431 +N 4.75556 2.67709 -0.00521 +C 4.46125 1.38866 0.19670 +H 2.37159 -1.96680 0.64496 +H 3.63744 -1.05381 1.47985 +H 3.74152 -1.35573 -0.29466 +H 1.53119 2.77125 -0.21045 +H 5.27141 0.69484 0.36228 + +12 +-1272.11 +C 3.06409 -1.08848 0.55540 +O 2.29266 0.07240 0.27114 +C 3.06565 1.17160 0.16222 +C 2.54265 2.41140 -0.10929 +O 3.57484 3.30055 -0.15403 +C 4.67040 2.53049 0.09676 +N 4.42787 1.25372 0.29312 +H 2.37899 -1.93834 0.63029 +H 3.58595 -0.99122 1.51405 +H 3.77421 -1.29863 -0.25230 +H 1.55206 2.80210 -0.28287 +H 5.62414 3.03877 0.10995 + +14 +-1361.75 +C 2.24116 -0.41089 -1.59169 +O 2.26526 0.11382 -0.27106 +C 3.14753 1.20713 -0.13265 +C 3.34631 1.56227 1.32505 +O 3.56344 2.97878 1.34282 +N 2.86995 3.52520 0.23369 +C 2.62342 2.53908 -0.56122 +H 1.54110 -1.25049 -1.61429 +H 3.23216 -0.77719 -1.87659 +H 1.89943 0.34525 -2.30423 +H 4.10433 1.02404 -0.63498 +H 4.21596 1.05450 1.75232 +H 2.47217 1.32684 1.94293 +H 2.12138 2.66258 -1.53021 + +15 +-1474.54 +C 0.99786 0.20692 -0.10194 +O 2.35910 0.25130 0.33746 +C 3.10639 1.33626 0.05999 +N 4.39992 1.30930 0.18492 +C 4.80652 2.68897 -0.20045 +C 3.52400 3.53019 -0.21031 +N 2.50569 2.50576 -0.30280 +H 0.67016 -0.83610 -0.07835 +H 0.89943 0.57459 -1.12808 +H 0.36947 0.78461 0.58176 +H 5.53697 3.08786 0.51010 +H 5.26672 2.65948 -1.19456 +H 3.48869 4.22762 -1.05138 +H 3.41675 4.08583 0.72752 +H 1.63247 2.70572 0.16516 + +13 +-1352.88 +C 3.26574 -1.15114 0.49854 +O 2.48366 0.00793 0.26414 +C 3.12572 1.16728 0.14145 +N 2.49538 2.30016 -0.06807 +C 3.47187 3.25983 -0.13817 +C 4.71626 2.70207 0.03093 +N 4.48049 1.36594 0.20816 +H 2.58964 -2.00794 0.57643 +H 3.81736 -1.06904 1.44139 +H 3.95236 -1.33704 -0.33445 +H 3.22440 4.30002 -0.30662 +H 5.71111 3.12315 0.04010 +H 5.17888 0.65385 0.36024 + +12 +-1275.11 +C 3.31576 -1.04905 0.51256 +O 2.45831 0.05021 0.24640 +C 3.05464 1.23019 0.13391 +N 2.44754 2.36826 -0.10960 +C 3.47735 3.27416 -0.13064 +C 4.67029 2.63432 0.10352 +O 4.41039 1.30742 0.27692 +H 2.69970 -1.95081 0.58021 +H 3.83398 -0.92188 1.46927 +H 4.03606 -1.19269 -0.30019 +H 3.30631 4.32602 -0.31116 +H 5.70384 2.93949 0.17485 + +18 +-1776.84 +C 1.01707 0.00185 0.07772 +C 2.53074 0.01038 -0.07315 +C 3.22212 1.04475 -1.02135 +C 2.86829 0.06683 -2.17726 +C 3.23437 -0.97798 -1.07533 +N 4.68058 -0.72490 -0.85453 +C 4.69565 0.74553 -0.80384 +H 0.69495 0.84795 0.69431 +H 0.69241 -0.91713 0.57727 +H 0.48413 0.06746 -0.87425 +H 2.94884 -0.01554 0.94455 +H 2.86398 2.07154 -1.05557 +H 3.50915 0.09595 -3.06569 +H 1.83026 0.06927 -2.52318 +H 2.90156 -2.01047 -1.16401 +H 5.03294 -1.09950 0.02614 +H 5.32537 1.15904 -1.59764 +H 5.05019 1.11244 0.16519 + +15 +-1452.81 +C 0.95171 0.24011 -0.28950 +O 2.37945 0.21494 -0.38484 +C 3.06809 1.33836 -0.16539 +N 4.36423 1.34926 -0.14658 +N 4.71888 2.62848 0.14024 +C 3.62075 3.55488 -0.10813 +C 2.41061 2.65454 0.07222 +H 0.59314 -0.79122 -0.34267 +H 0.52938 0.79748 -1.13002 +H 0.63171 0.66648 0.66548 +H 5.59025 2.90077 -0.31733 +H 3.66876 3.93307 -1.13568 +H 3.62246 4.40096 0.58381 +H 1.63227 2.87298 -0.66157 +H 2.01847 2.69044 1.09256 + +13 +-1318.81 +C 3.20633 -1.19122 0.44125 +O 2.46139 0.00793 0.21038 +C 3.11706 1.16284 0.08765 +N 2.51688 2.29106 -0.12221 +N 3.51713 3.31204 -0.20022 +C 4.66799 2.74978 -0.03387 +C 4.59043 1.28075 0.17710 +H 2.49723 -2.02055 0.51208 +H 3.75573 -1.12403 1.38476 +H 3.88482 -1.38636 -0.39430 +H 5.62859 3.28166 -0.04263 +H 5.10472 0.75320 -0.62653 +H 4.97500 1.01697 1.16258 + +14 +-1368.11 +C 0.92104 0.23510 -0.20367 +O 2.34762 0.20717 -0.31474 +C 3.04425 1.33352 -0.14253 +N 4.33506 1.33448 -0.14575 +O 4.73386 2.67550 0.08216 +C 3.60012 3.50394 -0.19202 +C 2.40105 2.63987 0.10229 +H 0.56105 -0.79717 -0.23082 +H 0.48924 0.77521 -1.05097 +H 0.61283 0.68237 0.74591 +H 3.63843 3.80492 -1.24488 +H 3.63235 4.39958 0.43460 +H 1.56414 2.86139 -0.56069 +H 2.09946 2.70334 1.15149 + +18 +-1707.28 +C 1.31497 0.20946 -0.27807 +O 2.71795 0.26133 -0.06021 +C 3.21418 1.59424 -0.15154 +C 4.68647 1.56353 0.10336 +C 5.66538 1.53123 -1.04218 +C 5.52869 2.77158 -0.20539 +N 6.61147 3.14519 0.69974 +H 0.98358 -0.82437 -0.14700 +H 1.07581 0.52686 -1.29761 +H 0.78794 0.83874 0.44623 +H 2.72900 2.21671 0.60857 +H 2.98838 2.00544 -1.14257 +H 4.92378 0.98397 0.98822 +H 5.28153 1.56123 -2.05599 +H 6.55349 0.92012 -0.93316 +H 5.03533 3.61913 -0.67790 +H 7.09933 2.32270 1.05433 +H 6.24643 3.62575 1.52163 + +18 +-1704.8 +C 1.43419 0.37008 -0.64304 +O 2.85306 0.45127 -0.62927 +C 3.31162 1.45402 0.28153 +C 4.83370 1.48345 0.23213 +C 5.48307 2.13414 -1.01014 +C 6.47322 2.73663 -0.00124 +N 5.42365 2.59576 1.03563 +H 1.14141 -0.42378 -1.33530 +H 1.00063 1.31329 -0.98940 +H 1.05349 0.12282 0.35278 +H 2.97410 1.19919 1.29331 +H 2.88583 2.42545 0.00103 +H 5.27215 0.50749 0.48412 +H 4.86173 2.87916 -1.52184 +H 5.90645 1.44888 -1.74846 +H 7.35960 2.11836 0.18230 +H 6.78798 3.76432 -0.19956 +H 5.77263 2.31590 1.95117 + +18 +-1705.73 +C 1.44792 -0.38437 -0.08553 +O 2.85190 -0.18300 -0.15720 +C 3.19605 1.17900 0.10177 +C 4.70265 1.31677 0.05357 +C 5.44202 0.64604 1.18045 +C 5.36308 1.37218 -1.30667 +N 5.25641 2.57346 -0.48428 +H 1.23668 -1.43056 -0.32375 +H 0.92874 0.25022 -0.81085 +H 1.08373 -0.17666 0.92555 +H 2.82969 1.47273 1.09288 +H 2.71758 1.82060 -0.64816 +H 6.52068 0.83022 1.13447 +H 5.28841 -0.43725 1.14597 +H 5.08099 1.01382 2.14607 +H 4.73420 1.33695 -2.18792 +H 6.35206 0.94924 -1.43140 +H 6.15449 2.79477 -0.05103 + +18 +-1698.26 +C 1.17942 0.34181 -0.10558 +O 2.58354 0.34377 0.11128 +C 3.15929 1.61068 -0.21080 +C 4.62565 1.54717 0.07354 +C 5.61786 1.31336 -1.04338 +N 5.49456 2.62306 -0.40889 +C 6.58747 2.92612 0.51265 +H 0.78366 -0.62827 0.20904 +H 0.95808 0.48216 -1.16744 +H 0.69486 1.12412 0.48755 +H 2.70279 2.38589 0.41471 +H 2.96285 1.84442 -1.26476 +H 4.83083 1.12461 1.04996 +H 5.25066 1.24768 -2.06028 +H 6.49479 0.71224 -0.83669 +H 6.23638 3.62337 1.28099 +H 7.40094 3.41455 -0.03249 +H 7.00529 2.04915 1.02266 + +18 +-1699.17 +C 1.47680 1.54828 1.50709 +O 2.89252 1.41862 1.50859 +C 3.45446 1.76254 0.24231 +C 4.95795 1.60973 0.33628 +C 5.77050 2.11550 -0.87215 +N 6.77638 2.65058 0.07415 +C 5.72259 2.69613 1.11802 +H 1.10228 1.24797 2.48946 +H 1.03178 0.89626 0.74903 +H 1.18910 2.58835 1.32604 +H 3.17459 2.79036 -0.01700 +H 3.05717 1.08686 -0.52380 +H 5.25024 0.59149 0.63255 +H 5.28361 2.89540 -1.46979 +H 6.14398 1.34042 -1.54770 +H 7.51554 1.98085 0.29201 +H 6.05807 2.41098 2.11945 +H 5.22105 3.66927 1.18011 + +18 +-1706.05 +C 1.86506 2.09402 -2.03292 +O 3.21482 2.00676 -1.59917 +C 3.30222 1.52766 -0.25288 +C 4.73962 1.42571 0.16824 +N 5.80869 1.41307 -0.83842 +C 5.67932 2.59513 0.00990 +C 6.72439 2.86511 1.03588 +H 1.85823 2.43279 -3.07213 +H 1.31552 2.81900 -1.42481 +H 1.37927 1.11430 -1.98211 +H 2.83745 0.53676 -0.19120 +H 2.77141 2.21227 0.41871 +H 4.87565 0.76758 1.01869 +H 5.37908 1.58774 -1.75570 +H 5.32194 3.49962 -0.46929 +H 7.14321 1.94395 1.45565 +H 6.29976 3.45009 1.85822 +H 7.54477 3.44285 0.59754 + +18 +-1710.04 +C 1.57762 -0.13420 0.29169 +O 2.98178 0.06020 0.38707 +C 3.35291 1.38366 -0.01334 +C 4.86429 1.53230 0.11485 +N 5.47323 0.97346 1.34421 +C 5.69908 1.45690 -1.14196 +C 5.49774 2.77715 -0.45720 +H 1.34705 -1.15089 0.62086 +H 1.24481 -0.01835 -0.74424 +H 1.04729 0.57094 0.93913 +H 2.86467 2.11148 0.64531 +H 3.02466 1.56171 -1.04446 +H 5.19763 -0.01162 1.39538 +H 5.03933 1.39668 2.16368 +H 5.20099 1.28962 -2.08948 +H 6.68034 0.99896 -1.07864 +H 6.34503 3.20861 0.06450 +H 4.86375 3.50881 -0.94401 + +18 +-1779.89 +C 0.75641 0.02103 0.08392 +C 2.24350 0.02233 0.17855 +C 3.11723 -0.84495 -0.69959 +C 2.68221 -1.44656 -1.99557 +N 2.91260 -0.37192 -2.97770 +C 2.70234 0.91306 -2.28645 +C 3.12918 0.63717 -0.88198 +H 0.35836 0.95963 0.48306 +H 0.34728 -0.79913 0.68273 +H 0.38203 -0.09240 -0.93660 +H 2.55755 0.14624 1.21054 +H 3.98816 -1.32127 -0.27050 +H 3.27682 -2.32880 -2.25265 +H 1.62786 -1.73880 -1.98358 +H 3.89715 -0.41264 -3.24053 +H 3.31174 1.69603 -2.74874 +H 1.65331 1.21761 -2.34870 +H 4.00823 1.18953 -0.57923 + +18 +-1704.5 +C 1.42226 1.33530 1.85651 +O 2.78830 1.41141 1.47024 +C 2.92717 1.39337 0.04616 +C 4.39863 1.55622 -0.32430 +C 4.90944 2.92644 0.00885 +C 5.93048 3.59564 -0.87533 +N 4.54679 4.05810 -0.84337 +H 1.36925 1.37197 2.94740 +H 0.98031 0.39459 1.51476 +H 0.86088 2.18422 1.45201 +H 2.32617 2.19705 -0.39616 +H 2.56298 0.43084 -0.32906 +H 4.52194 1.34931 -1.39380 +H 5.00229 0.82295 0.22509 +H 4.94906 3.11071 1.07745 +H 6.23726 3.10568 -1.79132 +H 6.66974 4.24255 -0.42137 +H 4.45599 4.90759 -0.28157 + +16 +-1563.37 +C 4.22448 -0.97176 -0.32141 +O 3.13308 -0.05858 -0.29143 +C 3.43296 1.26590 -0.13764 +C 4.62967 1.86000 -0.00233 +C 4.83803 3.29992 0.14910 +C 4.61498 3.93922 1.49498 +N 5.96128 3.71637 0.98315 +H 3.81699 -1.97939 -0.44504 +H 4.78346 -0.94644 0.61963 +H 4.88192 -0.76667 -1.17275 +H 2.50883 1.83471 -0.13549 +H 5.53477 1.25984 -0.00893 +H 4.65855 3.89520 -0.74032 +H 4.31641 3.31787 2.33037 +H 4.26882 4.96419 1.52967 +H 6.36672 4.58472 0.63096 + +16 +-1563.7 +C 1.91846 0.22544 -0.78226 +O 3.21866 0.46232 -0.26037 +C 3.64195 1.77163 -0.10845 +C 2.86787 2.84689 -0.35442 +C 5.02807 1.92003 0.38183 +C 6.14320 1.24541 -0.37692 +N 5.98182 2.69270 -0.41889 +H 1.78296 -0.85707 -0.86938 +H 1.80929 0.65780 -1.78259 +H 1.14892 0.60580 -0.10236 +H 1.84707 2.78682 -0.70666 +H 3.27024 3.84573 -0.21315 +H 5.12400 1.99897 1.45974 +H 5.90548 0.71330 -1.28936 +H 6.98581 0.86068 0.18160 +H 6.65944 3.15333 0.18862 + +18 +-1704.84 +C 3.74193 -0.78047 0.06114 +O 3.37558 0.15431 1.06588 +C 3.36274 1.51060 0.59749 +C 2.54129 2.31356 1.60243 +C 4.77307 2.03475 0.52748 +C 5.47840 2.15947 -0.80198 +N 5.04372 3.34485 -0.07485 +H 3.65287 -1.78561 0.48278 +H 4.77981 -0.63148 -0.24888 +H 3.07338 -0.70653 -0.80169 +H 2.86076 1.55996 -0.37738 +H 2.98943 2.26906 2.60151 +H 1.53088 1.89954 1.68801 +H 2.46366 3.36472 1.30764 +H 5.35542 1.78324 1.40687 +H 4.93161 1.94388 -1.71152 +H 6.54436 1.97604 -0.84378 +H 5.83026 3.79671 0.39695 + +20 +-1853.5 +C 1.85880 1.03769 -1.89553 +O 3.15693 1.34085 -1.40403 +C 3.28177 1.02373 -0.01749 +C 4.68131 1.39664 0.45956 +C 5.02154 2.88537 0.30740 +C 4.10222 3.83979 1.07063 +N 4.09586 3.55691 2.50213 +H 1.84560 1.22740 -2.97199 +H 1.11381 1.68083 -1.41822 +H 1.61458 -0.01499 -1.72355 +H 3.13178 -0.05367 0.11785 +H 2.51378 1.55124 0.55851 +H 5.41479 0.83028 -0.12861 +H 4.80384 1.08639 1.50319 +H 5.00251 3.15717 -0.75484 +H 6.05599 3.03769 0.64173 +H 3.07994 3.78263 0.68550 +H 4.44537 4.86842 0.91304 +H 5.04349 3.64741 2.86976 +H 3.53894 4.26386 2.98145 + +18 +-1715.32 +C 4.58384 -1.10250 0.14025 +O 3.33702 -0.41971 0.20158 +C 3.37344 0.94616 0.22037 +C 4.43652 1.76318 0.19722 +C 4.32656 3.26381 0.22030 +C 4.93097 3.88591 -1.04358 +N 4.86182 5.34481 -0.99964 +H 4.37934 -2.17752 0.12289 +H 5.19177 -0.88851 1.02564 +H 5.12536 -0.84763 -0.77638 +H 2.35439 1.31941 0.25852 +H 5.44671 1.36685 0.17088 +H 4.85415 3.63443 1.10786 +H 3.27852 3.57368 0.32108 +H 4.40070 3.52726 -1.93348 +H 5.98097 3.58772 -1.14457 +H 3.88628 5.63953 -0.96932 +H 5.24523 5.72457 -1.86439 + +18 +-1716.02 +C 1.23892 -0.13202 0.67041 +O 2.50693 -0.20284 0.02553 +C 3.16401 0.99817 0.04472 +C 4.50236 1.10462 0.02936 +C 5.41276 -0.09389 -0.00201 +C 5.17449 2.45019 0.00051 +N 5.98591 2.66094 1.19067 +H 0.79209 -1.13026 0.65157 +H 0.56858 0.55351 0.14059 +H 1.35152 0.17557 1.71583 +H 2.50885 1.86123 0.04262 +H 4.86391 -1.03974 -0.04929 +H 6.04045 -0.12618 0.89422 +H 6.06424 -0.05017 -0.88115 +H 4.43849 3.25926 -0.07480 +H 5.81087 2.51882 -0.88896 +H 5.38133 2.62907 2.00995 +H 6.38036 3.59886 1.16299 + +14 +-1457.85 +C 1.17727 -0.06455 -0.59761 +O 2.53187 -0.15506 -0.16185 +C 3.15579 1.06416 -0.12375 +C 4.48840 1.20215 -0.02901 +C 5.43504 0.03932 0.03223 +C 5.04198 2.51721 0.01525 +N 5.48656 3.58808 0.04895 +H 0.76614 -1.07722 -0.64100 +H 1.11953 0.37457 -1.59944 +H 0.58021 0.51914 0.11121 +H 2.48424 1.91563 -0.15742 +H 4.92350 -0.92757 -0.00946 +H 6.01158 0.06678 0.96321 +H 6.13672 0.07533 -0.80803 + +18 +-1716. +C 3.96216 -1.03435 0.76620 +O 2.92099 -0.33352 0.09725 +C 3.13380 0.98997 -0.17860 +C 4.22102 1.73954 0.05924 +C 4.40090 3.19755 -0.27091 +C 3.16513 3.92749 -0.79941 +N 4.89069 3.87418 0.93056 +H 3.63389 -2.06787 0.91117 +H 4.15437 -0.59956 1.75295 +H 4.87607 -1.05311 0.16197 +H 2.23950 1.37907 -0.65523 +H 5.09427 1.28687 0.52220 +H 5.18718 3.26291 -1.03238 +H 2.33853 3.90419 -0.07962 +H 2.81407 3.48026 -1.73632 +H 3.39367 4.97916 -1.00955 +H 4.14201 3.90187 1.62294 +H 5.09549 4.84639 0.70686 + +14 +-1452.85 +C 3.37074 -1.18732 -0.05308 +O 2.50961 -0.06417 0.09869 +C 3.08253 1.17579 0.08134 +C 4.37728 1.50715 -0.03715 +C 4.86910 2.92847 -0.03990 +C 5.61956 3.21575 -1.27060 +N 6.22409 3.44758 -2.23653 +H 2.75457 -2.09086 -0.02436 +H 4.09048 -1.24246 0.77015 +H 3.88423 -1.15835 -1.01972 +H 2.29534 1.91726 0.18378 +H 5.14132 0.74051 -0.13039 +H 5.51830 3.07654 0.83050 +H 4.03664 3.63491 0.05708 + +15 +-1518.18 +C 1.05029 -0.06612 -0.29879 +C 2.37223 0.14808 0.35134 +C 3.49145 0.92700 -0.27003 +C 3.56470 1.21743 -1.74408 +N 3.68322 -0.11533 -2.39045 +C 3.70286 -0.95455 -1.39920 +N 3.58411 -0.54369 -0.09360 +H 0.37480 0.75536 -0.03971 +H 0.60176 -0.99606 0.06572 +H 1.09782 -0.12336 -1.38980 +H 2.28526 0.17432 1.43169 +H 4.19562 1.47169 0.34104 +H 4.44727 1.81951 -1.98309 +H 2.66759 1.73428 -2.09891 +H 3.84588 -2.03834 -1.52579 + +18 +-1717.43 +C 1.17079 -0.17008 -0.33417 +O 2.56605 0.10519 -0.29833 +C 2.96485 1.40877 -0.09372 +C 2.15113 2.46848 0.04499 +C 4.46954 1.56732 -0.05797 +C 5.09751 0.82874 1.13031 +N 6.55113 1.00794 1.15945 +H 1.04460 -1.24627 -0.48557 +H 0.69101 0.34665 -1.17148 +H 0.69461 0.09381 0.61576 +H 1.07066 2.39736 0.01416 +H 2.55754 3.46513 0.19531 +H 4.74377 2.62944 -0.01122 +H 4.88383 1.18225 -0.99875 +H 4.87557 -0.24325 1.07619 +H 4.67821 1.20472 2.07029 +H 6.95352 0.61564 0.30867 +H 6.93499 0.46194 1.92999 + +18 +-1717.28 +C 1.76039 0.24363 -1.85454 +O 3.03201 0.37046 -1.23032 +C 3.22878 1.44194 -0.37656 +C 2.27859 2.30527 0.02432 +C 4.67129 1.58928 0.08653 +C 5.09723 0.39840 0.94777 +N 5.56162 1.72400 -1.07217 +H 1.80120 -0.61802 -2.52739 +H 1.52895 1.12910 -2.45573 +H 0.97665 0.05474 -1.11409 +H 1.24369 2.23612 -0.28546 +H 2.52373 3.12974 0.68710 +H 4.78219 2.49794 0.69029 +H 5.05471 -0.54591 0.39280 +H 4.44813 0.30139 1.82531 +H 6.12379 0.52646 1.30974 +H 5.35384 0.94925 -1.70431 +H 6.52573 1.59359 -0.77600 + +14 +-1453.52 +C 1.28639 -0.29375 0.47502 +O 2.66455 -0.01848 0.24832 +C 3.05497 1.29817 0.11703 +C 2.23441 2.36384 0.13414 +C 4.54332 1.45320 -0.10547 +C 5.27821 1.35359 1.16458 +N 5.88316 1.29961 2.15413 +H 1.17020 -1.37802 0.56322 +H 0.67640 0.04226 -0.36975 +H 0.94542 0.15996 1.41117 +H 1.16324 2.28590 0.27775 +H 2.62204 3.37173 0.01313 +H 4.76451 2.41662 -0.58043 +H 4.88952 0.68123 -0.80298 + +14 +-1447.91 +C 1.31173 -0.32693 -0.63849 +O 2.46852 -0.06741 0.14829 +C 3.06150 1.16827 0.00000 +C 2.42288 2.35601 -0.07100 +C 0.96747 2.64654 0.09020 +C 4.46750 1.16827 0.00000 +N 5.61851 1.16827 0.00000 +H 1.28100 -1.40251 -0.84241 +H 1.33257 0.19578 -1.60116 +H 0.40763 -0.07705 -0.07903 +H 3.03154 3.25453 -0.19157 +H 0.47376 1.93779 0.75889 +H 0.46580 2.65614 -0.88129 +H 0.84329 3.63631 0.54242 + +14 +-1442.27 +C 2.49796 -0.84892 -0.86491 +O 2.35016 0.02829 0.24537 +C 2.89401 1.33855 0.00000 +C 2.36662 2.21371 1.10796 +C 1.62208 3.31499 0.93893 +C 4.33801 1.33855 0.00000 +N 5.48902 1.33855 0.00000 +H 2.00230 -1.79312 -0.62195 +H 3.55375 -1.05734 -1.05959 +H 2.02487 -0.42776 -1.75790 +H 2.51144 1.70079 -0.96263 +H 2.60501 1.89502 2.12237 +H 1.33798 3.67558 -0.04591 +H 1.27035 3.88217 1.79681 + +20 +-1854.28 +C 1.88603 -0.06321 1.85955 +O 3.04493 0.75532 1.77723 +C 3.00980 1.70395 0.70519 +C 1.97694 2.79989 0.96155 +C 4.42573 2.27788 0.53315 +C 4.97928 2.94468 1.79399 +N 6.31839 3.47528 1.53812 +H 2.07404 -0.84418 2.60124 +H 1.67475 -0.54074 0.89838 +H 1.02354 0.51962 2.19293 +H 2.75339 1.18069 -0.22500 +H 2.06460 3.20512 1.97481 +H 0.96093 2.40119 0.87264 +H 2.07448 3.61571 0.23860 +H 4.42949 2.99064 -0.30124 +H 5.09749 1.45473 0.25469 +H 5.03149 2.22743 2.61997 +H 4.33624 3.77219 2.10826 +H 6.94001 2.70686 1.28737 +H 6.69000 3.86446 2.40396 + +18 +-1717.96 +C 3.06321 -0.26148 0.73475 +O 2.29649 0.89280 0.41257 +C 2.95525 2.07615 0.13576 +C 1.97128 3.17514 -0.15984 +C 4.29598 2.22948 0.13092 +C 5.08722 3.46566 -0.15610 +N 5.94658 3.76078 0.98225 +H 2.36722 -1.08241 0.93122 +H 3.65520 -0.09927 1.64117 +H 3.69986 -0.55530 -0.10582 +H 1.36073 3.37408 0.72728 +H 1.30262 2.86596 -0.97072 +H 2.43009 4.11685 -0.46374 +H 4.93354 1.37630 0.34759 +H 4.47088 4.33958 -0.37362 +H 5.71321 3.28469 -1.03676 +H 5.35839 3.99031 1.78281 +H 6.48427 4.60192 0.78103 + +14 +-1457.72 +C 1.17480 0.11135 -0.76506 +O 2.27059 0.16624 0.14620 +C 3.01286 1.33881 0.06996 +C 2.25399 2.63938 0.08687 +C 4.35044 1.22882 0.08072 +C 5.24780 2.32823 0.04286 +N 5.98233 3.22415 0.00691 +H 0.79407 -0.91421 -0.77134 +H 1.49334 0.36398 -1.78212 +H 0.36384 0.76995 -0.43926 +H 1.47389 2.61024 0.85504 +H 1.78277 2.82278 -0.88381 +H 2.89081 3.49952 0.31376 +H 4.80038 0.24227 0.11207 + +20 +-1855.07 +C 1.28660 0.04319 0.06729 +O 2.66112 0.38335 0.16302 +C 2.99637 1.78117 0.02453 +C 2.54600 2.34383 -1.33210 +C 2.38874 2.60401 1.17026 +C 4.54843 1.85364 0.14811 +N 5.23989 1.07755 -0.89039 +H 1.20169 -1.04113 0.18629 +H 0.87772 0.30256 -0.91236 +H 0.70363 0.51171 0.86378 +H 2.83676 1.68229 -2.15500 +H 2.97107 3.33719 -1.51208 +H 1.45591 2.44210 -1.38126 +H 2.61647 2.14870 2.14050 +H 1.29755 2.65745 1.09407 +H 2.76793 3.63174 1.16890 +H 4.84906 1.44372 1.12034 +H 4.89434 2.89207 0.10085 +H 4.78798 0.15938 -0.92325 +H 6.20047 0.90992 -0.59776 + +16 +-1588.48 +C 1.04797 -0.26411 0.01247 +O 2.44708 -0.03086 0.01580 +C 2.89401 1.33855 0.00000 +C 2.40709 2.05901 -1.26759 +C 2.40710 2.08646 1.25107 +C 4.33801 1.33855 0.00000 +N 5.48902 1.33855 0.00000 +H 0.89004 -1.34654 0.02961 +H 0.57993 0.12416 -0.89515 +H 0.57005 0.15425 0.90133 +H 2.65597 1.48109 -2.16549 +H 2.85763 3.05349 -1.36675 +H 1.32013 2.19150 -1.26626 +H 2.65595 1.52856 2.16196 +H 1.31988 2.21894 1.24733 +H 2.85744 3.08327 1.32874 + +16 +-1614.05 +C 0.87442 -0.13750 -0.03116 +C 2.33220 0.21304 0.20221 +C 3.48404 -0.65936 -0.45840 +N 4.34707 0.58799 -0.19549 +C 3.07199 1.24708 -0.75112 +C 3.04269 0.70108 -2.12982 +C 3.32210 -0.59293 -1.93103 +H 0.22882 0.67630 0.31506 +H 0.60671 -1.03896 0.52996 +H 0.64217 -0.32006 -1.08449 +H 2.47271 0.40667 1.27768 +H 3.80881 -1.59172 0.00141 +H 4.51990 0.77687 0.79013 +H 2.96290 2.32011 -0.59968 +H 2.86206 1.22461 -3.05290 +H 3.42581 -1.38610 -2.65147 + +20 +-1856.03 +C 1.12836 -0.19392 0.44109 +O 2.52041 0.05609 0.57200 +C 2.89786 1.40284 0.23332 +C 2.39499 2.39126 1.28539 +C 4.44653 1.45745 0.08846 +C 5.18507 1.04066 1.36404 +N 4.86899 0.57623 -1.01669 +H 0.96484 -1.27107 0.53808 +H 0.76019 0.12547 -0.53834 +H 0.57109 0.30541 1.23829 +H 2.45768 1.66309 -0.73888 +H 2.61955 2.04516 2.29947 +H 1.30644 2.49546 1.22627 +H 2.82955 3.38452 1.13877 +H 4.74613 2.47992 -0.17029 +H 4.92781 0.02126 1.67159 +H 4.95046 1.71505 2.19358 +H 6.27070 1.08087 1.21747 +H 4.43195 -0.33610 -0.85637 +H 5.87373 0.41857 -0.96882 + +16 +-1594.37 +C 1.90818 -0.80765 1.53303 +O 3.14610 -0.15027 1.29071 +C 3.01648 1.09557 0.58723 +C 2.43044 2.16986 1.50558 +C 4.42336 1.47230 0.10540 +C 4.39566 2.59347 -0.84004 +N 4.36401 3.48198 -1.58380 +H 2.12516 -1.80788 1.91846 +H 1.33099 -0.90975 0.60909 +H 1.32663 -0.27304 2.28867 +H 2.36135 0.95012 -0.28176 +H 3.01209 2.25136 2.43017 +H 1.40572 1.92027 1.79775 +H 2.40176 3.14941 1.01934 +H 4.88576 0.60259 -0.37813 +H 5.06518 1.70899 0.96267 + +12 +-1279.51 +C 1.10926 -0.13284 -0.57068 +O 2.40325 -0.01321 0.00540 +C 2.89401 1.33855 0.00000 +C 2.39408 2.04593 1.15535 +C 1.98204 2.62896 2.10760 +C 4.33801 1.33855 0.00000 +N 5.48902 1.33855 0.00000 +H 0.80477 -1.18143 -0.51233 +H 1.13064 0.16246 -1.62419 +H 0.37869 0.47068 -0.02417 +H 2.55575 1.83545 -0.91830 +H 1.61967 3.14535 2.96723 + +18 +-1710.52 +C 1.03985 0.50681 0.95111 +O 2.45810 0.53850 0.87118 +C 2.90642 1.50970 -0.06974 +C 4.40009 1.46164 -0.08127 +C 5.19548 2.51823 0.15529 +C 6.68709 2.46506 0.15798 +N 7.20136 3.40506 -0.82631 +H 0.75368 -0.24050 1.69585 +H 0.60899 0.22170 -0.01350 +H 0.65017 1.47978 1.26543 +H 2.53729 2.50150 0.21478 +H 2.52781 1.25921 -1.06692 +H 4.83820 0.48955 -0.29417 +H 4.75334 3.48656 0.38111 +H 7.05807 1.45867 -0.06372 +H 7.05431 2.74256 1.15130 +H 6.91180 3.09535 -1.75319 +H 8.21883 3.36092 -0.82212 + +14 +-1450.84 +C 1.35136 -0.34458 -0.08620 +O 2.72797 0.00268 -0.15841 +C 2.92653 1.40023 0.02631 +C 4.38641 1.73465 -0.04053 +C 5.38463 0.85668 -0.22959 +C 6.74695 1.25649 -0.28132 +N 7.85724 1.58863 -0.32259 +H 1.25947 -1.42178 -0.24867 +H 0.78272 0.17583 -0.86297 +H 0.94773 -0.10446 0.90208 +H 2.53447 1.70267 1.00379 +H 2.39661 1.95297 -0.75766 +H 4.62156 2.79114 0.07838 +H 5.18121 -0.20236 -0.35072 + +18 +-1709.78 +C 1.76212 1.90589 1.33602 +O 3.17814 1.94764 1.22598 +C 3.63729 1.21104 0.09443 +C 5.14556 1.25527 0.06691 +C 5.86719 0.11976 0.12432 +C 5.72715 2.64365 -0.05853 +N 7.18710 2.68726 -0.09018 +H 1.46674 2.50082 2.20439 +H 1.41988 0.87737 1.48520 +H 1.29461 2.33358 0.44395 +H 3.23911 1.65856 -0.82419 +H 3.27129 0.17924 0.15992 +H 5.39488 -0.85335 0.20841 +H 6.95226 0.12953 0.07936 +H 5.38558 3.26459 0.77710 +H 5.35331 3.09994 -0.98204 +H 7.52783 2.38396 0.82152 +H 7.47935 3.65837 -0.18265 + +14 +-1448.7 +C 1.10363 -0.18533 -0.18416 +O 2.52213 -0.17178 -0.09051 +C 3.02998 1.15902 0.02418 +C 4.53597 1.16738 0.12728 +C 5.30647 0.06428 0.11645 +C 5.15749 2.44948 0.24322 +N 5.64563 3.49587 0.33654 +H 0.77456 -1.22419 -0.27205 +H 0.77269 0.36234 -1.07181 +H 0.65611 0.24805 0.71544 +H 2.60174 1.62699 0.91918 +H 2.72269 1.73355 -0.85837 +H 4.87065 -0.92717 0.02983 +H 6.38909 0.11776 0.19332 + +20 +-1853.75 +C 2.04596 0.82119 0.14067 +O 3.24129 1.59071 0.12340 +C 4.13782 1.14762 -0.89510 +C 5.40361 2.01775 -0.88041 +C 6.41738 1.46358 -1.88583 +C 5.04778 3.48788 -1.16781 +N 6.22110 4.35914 -1.12567 +H 1.40297 1.20126 0.93927 +H 2.26963 -0.23096 0.34256 +H 1.51473 0.91810 -0.81121 +H 3.64260 1.21009 -1.87172 +H 4.40251 0.10104 -0.70376 +H 5.84306 1.96476 0.12521 +H 6.03267 1.52407 -2.90937 +H 6.64097 0.41324 -1.67064 +H 7.36338 2.01245 -1.84463 +H 4.32206 3.85361 -0.43218 +H 4.58162 3.57582 -2.15580 +H 6.63689 4.31358 -0.19434 +H 5.92189 5.32555 -1.25132 + +20 +-1857.21 +C 1.27079 2.17591 0.49707 +O 2.67170 2.20956 0.73355 +C 3.38594 1.42772 -0.23519 +C 4.90612 1.47119 0.06483 +C 5.19192 0.93560 1.47611 +C 5.66628 0.63888 -0.97250 +N 5.38509 2.86396 -0.02152 +H 0.78085 2.80936 1.24136 +H 0.89137 1.15488 0.60399 +H 1.03804 2.56253 -0.49933 +H 3.18351 1.82678 -1.23729 +H 3.02468 0.39226 -0.19514 +H 4.71072 1.54652 2.24958 +H 6.26677 0.92247 1.68944 +H 4.82128 -0.09017 1.58638 +H 5.49445 1.01356 -1.98941 +H 5.34428 -0.40834 -0.94768 +H 6.74681 0.65723 -0.78959 +H 4.75498 3.43684 0.54631 +H 6.30379 2.94228 0.41150 + +16 +-1592.58 +C 1.38271 -0.23627 -0.29800 +O 2.79751 -0.10597 -0.36880 +C 3.24594 1.11743 0.21917 +C 4.77075 1.21066 0.10706 +C 5.22548 1.24972 -1.35224 +C 5.24426 2.40591 0.82186 +N 5.60577 3.35178 1.38862 +H 1.10099 -1.18467 -0.76313 +H 0.89577 0.57859 -0.84225 +H 1.05110 -0.24535 0.74467 +H 2.94278 1.13584 1.27383 +H 2.76744 1.96449 -0.28912 +H 5.21160 0.31679 0.56595 +H 4.80068 2.11092 -1.88075 +H 4.92362 0.34234 -1.88556 +H 6.31671 1.32718 -1.41928 + +15 +-1527.77 +C 1.02044 -0.01679 0.62587 +C 2.40168 -0.01208 0.06939 +C 2.70353 0.77209 -1.17261 +N 4.08666 1.18231 -1.45656 +C 4.73493 -0.00893 -1.67625 +N 4.06686 -1.12061 -1.56158 +C 2.70513 -0.75773 -1.20336 +H 0.85368 0.88222 1.22796 +H 0.87653 -0.88996 1.27028 +H 0.25854 -0.04550 -0.16073 +H 3.14594 -0.03707 0.85671 +H 1.92620 1.29350 -1.71387 +H 4.29770 1.93499 -2.10061 +H 5.78872 0.06328 -1.99045 +H 1.90664 -1.33418 -1.64978 + +16 +-1553.33 +C 1.00270 -0.06226 -0.07612 +O 2.42217 -0.00377 -0.10592 +C 2.89401 1.33855 0.00000 +C 4.33801 1.33855 0.00000 +C 5.52817 1.33855 0.00000 +C 6.97217 1.33855 0.00000 +N 7.47091 2.69893 -0.13915 +H 0.69970 -1.10920 -0.16167 +H 0.57860 0.49374 -0.91779 +H 0.62215 0.33486 0.86862 +H 2.51565 1.78449 0.92683 +H 2.51305 1.92241 -0.84541 +H 7.35552 0.72615 -0.82306 +H 7.35576 0.91049 0.93160 +H 7.12420 3.08552 -1.01520 +H 8.48518 2.67250 -0.21931 + +12 +-1279.69 +C 1.01210 -0.07736 0.01268 +O 2.43135 -0.00918 0.01255 +C 2.89401 1.33855 0.00000 +C 4.33801 1.33855 0.00000 +C 5.52817 1.33855 0.00000 +C 7.06260 1.33477 0.00003 +N 8.22216 1.34260 -0.00004 +H 0.71787 -1.13027 0.02270 +H 0.60554 0.39022 -0.88928 +H 0.60486 0.40750 0.90516 +H 2.51303 1.86183 0.88422 +H 2.51307 1.84528 -0.89383 + +20 +-1855.61 +C 1.69058 -0.78440 -0.00300 +O 2.99096 -0.23775 0.17461 +C 3.01095 1.16563 -0.10331 +C 4.43819 1.66742 0.09204 +C 4.57077 3.18463 -0.08397 +C 5.99785 3.63980 0.22036 +N 4.20493 3.58944 -1.44381 +H 1.73463 -1.85437 0.21635 +H 1.35719 -0.65317 -1.03669 +H 0.98116 -0.31518 0.68509 +H 2.32965 1.67935 0.58497 +H 2.67608 1.33339 -1.13292 +H 5.10552 1.13620 -0.59953 +H 4.77578 1.38398 1.09696 +H 3.89032 3.68598 0.61512 +H 6.72250 3.16914 -0.45313 +H 6.27428 3.37966 1.24734 +H 6.09497 4.72611 0.11695 +H 4.83968 3.15186 -2.11274 +H 4.34320 4.59558 -1.54956 + +16 +-1594.02 +C 1.50499 -0.30894 0.36821 +O 2.89154 0.00016 0.29214 +C 3.11101 1.40421 0.18185 +C 4.61423 1.66207 0.11270 +C 5.37530 1.13661 1.33153 +C 5.02523 1.87303 2.55230 +N 4.74358 2.46993 3.50820 +H 1.39835 -1.39425 0.44510 +H 0.98708 0.03063 -0.53393 +H 1.05888 0.15034 1.25553 +H 2.66391 1.92043 1.03874 +H 2.63668 1.77537 -0.73394 +H 4.79220 2.73677 -0.01346 +H 5.01527 1.15686 -0.77484 +H 6.45058 1.24711 1.14740 +H 5.19144 0.06587 1.47255 + +15 +-1439.62 +C 3.37041 -1.20917 0.57671 +O 2.56236 -0.08780 0.23375 +C 3.20694 1.10091 0.02005 +C 4.51764 1.36686 0.08051 +C 4.98347 2.74129 -0.18627 +N 6.24281 3.04147 -0.13251 +N 6.48838 4.34516 -0.39579 +H 2.71045 -2.07090 0.71326 +H 3.89966 -1.03531 1.51940 +H 4.07408 -1.44547 -0.22818 +H 2.46212 1.85302 -0.22214 +H 5.28006 0.63727 0.31558 +H 4.20658 3.48939 -0.43185 +H 7.49491 4.47470 -0.52962 +H 6.26206 4.92451 0.41708 + +15 +-1468.57 +C 4.39884 -0.50695 -0.83489 +O 3.20968 -0.01524 -0.22704 +C 3.19672 1.30063 0.15319 +C 4.15627 2.22567 0.01876 +C 3.95951 3.61977 0.49867 +N 2.77783 4.09904 0.97238 +N 4.93354 4.47483 0.47023 +H 4.24119 -1.56142 -1.07996 +H 5.24515 -0.44309 -0.14299 +H 4.61432 0.02827 -1.76536 +H 2.23881 1.50472 0.61939 +H 5.11581 2.00400 -0.42846 +H 1.94334 3.77778 0.49933 +H 2.81131 5.11064 1.05579 +H 5.79122 4.04683 0.11148 + +15 +-1434.12 +C 1.36465 0.21929 -0.65723 +O 2.74661 0.32597 -0.33934 +C 3.23602 1.57806 -0.04263 +C 2.54541 2.73067 -0.03031 +C 4.69370 1.62871 0.30078 +N 5.35293 2.70924 0.58809 +N 6.66067 2.48522 0.85645 +H 1.14576 -0.83388 -0.85725 +H 1.12497 0.78993 -1.56049 +H 0.74196 0.53805 0.18507 +H 1.49081 2.79098 -0.26312 +H 3.02979 3.67031 0.22227 +H 5.18956 0.63908 0.29357 +H 7.08434 3.34803 1.20663 +H 7.17487 2.26840 -0.00116 + +15 +-1464.66 +C 1.95299 -0.31619 -1.20697 +O 3.19818 0.19296 -0.74812 +C 3.22192 1.48245 -0.25618 +C 2.17357 2.31438 -0.14371 +C 4.58700 1.97662 0.16967 +N 4.81950 3.15863 0.81046 +N 5.64382 1.25022 -0.04982 +H 2.12073 -1.33193 -1.57712 +H 1.56429 0.28336 -2.03663 +H 1.22751 -0.37165 -0.38887 +H 1.16951 2.03249 -0.43461 +H 2.28524 3.32866 0.22368 +H 4.15352 3.39103 1.53506 +H 5.77528 3.17472 1.15410 +H 5.33456 0.39163 -0.52897 + +15 +-1442.47 +C 1.73695 0.18089 1.29413 +O 1.70358 1.49156 0.72098 +C 2.85267 1.92061 0.13234 +C 2.68906 3.32297 -0.34123 +C 1.50670 3.92418 -0.53053 +N 3.90382 1.16278 0.06020 +N 4.98721 1.67612 -0.57415 +H 0.76718 -0.00501 1.76436 +H 2.51046 0.11659 2.06599 +H 1.89401 -0.57279 0.51640 +H 3.60966 3.85844 -0.54373 +H 0.56535 3.41512 -0.34952 +H 1.46048 4.95070 -0.87839 +H 5.76508 1.01621 -0.49651 +H 4.80956 1.76164 -1.57850 + +17 +-1574.3 +C 2.81343 -0.87819 -0.67424 +O 2.51268 0.01605 0.39179 +C 2.96058 1.34356 0.13285 +C 2.40338 2.24144 1.22820 +C 4.47671 1.43538 0.15903 +N 5.13112 1.87173 -0.87138 +N 6.46999 1.87639 -0.68778 +H 2.33323 -1.83745 -0.46028 +H 3.89259 -1.04448 -0.74524 +H 2.42473 -0.49941 -1.62471 +H 2.58189 1.68501 -0.83785 +H 2.72061 1.89680 2.21961 +H 1.30831 2.21966 1.22131 +H 2.73534 3.27746 1.10448 +H 4.97834 1.10377 1.08781 +H 6.93219 2.10510 -1.57196 +H 6.75257 2.61973 -0.04415 + +15 +-1510.88 +C 0.94637 -0.01232 0.56275 +C 2.37202 -0.03462 0.13250 +C 2.80651 0.75231 -1.07415 +N 4.21286 1.15101 -1.23803 +N 4.91770 0.00619 -1.54798 +C 4.17476 -1.05009 -1.44233 +C 2.77200 -0.75244 -1.12966 +H 0.74566 0.88614 1.15541 +H 0.72703 -0.88641 1.18428 +H 0.25792 -0.01902 -0.28871 +H 3.04608 -0.06953 0.98114 +H 2.06779 1.31084 -1.63576 +H 4.36257 1.86707 -1.95294 +H 4.52344 -2.08000 -1.60557 +H 2.01647 -1.21657 -1.74773 + +17 +-1606.43 +C 5.67491 1.01187 1.85691 +O 4.54044 1.85659 2.02142 +C 3.85584 2.09068 0.79144 +C 2.47741 2.64313 1.13059 +C 4.59887 3.12158 -0.07986 +N 4.47397 3.09712 -1.43620 +N 5.33287 4.04601 0.45648 +H 6.14127 0.87328 2.83608 +H 6.40969 1.46440 1.18498 +H 5.36997 0.03224 1.47648 +H 3.74073 1.15482 0.23181 +H 2.55673 3.56056 1.72503 +H 1.91475 1.92241 1.73343 +H 1.90247 2.87013 0.22738 +H 3.59610 2.77068 -1.81971 +H 4.81335 3.95568 -1.85987 +H 5.31637 3.90231 1.47936 + +17 +-1575.19 +C 4.39065 -0.09667 -2.09779 +O 4.45483 -0.61184 -0.77325 +C 4.27848 0.39926 0.20946 +C 5.46063 1.36004 0.30750 +C 6.80473 0.76125 0.65578 +N 5.24742 2.62168 0.05753 +N 6.32488 3.43323 0.12947 +H 4.40918 -0.94084 -2.79286 +H 5.25779 0.53747 -2.30570 +H 3.46427 0.46423 -2.25602 +H 4.17818 -0.09751 1.18038 +H 3.34896 0.95064 0.02707 +H 6.68242 -0.26752 1.00560 +H 7.28768 1.33830 1.44883 +H 7.43852 0.75554 -0.23567 +H 6.01799 4.40853 0.08415 +H 6.92797 3.31143 -0.68787 + +17 +-1572.79 +C 1.67236 1.75220 -1.93445 +O 3.05745 1.78336 -1.61375 +C 3.27079 1.77671 -0.20005 +C 4.76457 1.82387 0.06981 +C 5.28821 3.18728 -0.28418 +N 5.76136 3.96856 0.63500 +N 6.18750 5.15606 0.15066 +H 1.57064 1.79050 -3.02232 +H 1.15837 2.61754 -1.50492 +H 1.21834 0.82486 -1.57252 +H 2.85417 0.85229 0.21577 +H 2.76220 2.63506 0.25459 +H 5.29673 1.09380 -0.54837 +H 4.96720 1.61938 1.12592 +H 5.23875 3.48200 -1.34944 +H 7.03774 5.04259 -0.40703 +H 6.45839 5.76200 0.92904 + +17 +-1606.5 +C 2.87644 3.94735 1.07526 +O 4.11292 3.24314 1.10227 +C 4.35276 2.56298 -0.13587 +C 5.67630 1.81722 -0.05156 +C 6.82306 2.80120 -0.06701 +N 7.18293 3.41175 1.09343 +N 7.45040 3.10658 -1.15634 +H 2.76312 4.47837 2.02360 +H 2.04327 3.24775 0.96327 +H 2.86785 4.67845 0.26183 +H 4.36531 3.29024 -0.95678 +H 3.54195 1.84528 -0.30706 +H 5.77886 1.13386 -0.90035 +H 5.73255 1.23324 0.87393 +H 6.41199 3.57611 1.73841 +H 7.75200 4.23600 0.93037 +H 7.07714 2.57843 -1.95072 + +14 +-1363.63 +C 3.68466 -1.06582 0.47213 +O 2.71690 -0.02128 0.45007 +C 3.17466 1.24760 0.21615 +C 4.42791 1.65917 -0.00905 +C 4.67916 3.09340 -0.23956 +N 5.87052 3.53959 -0.47322 +O 5.80788 4.92662 -0.65333 +H 3.16010 -2.00719 0.66111 +H 4.40648 -0.91170 1.28103 +H 4.19320 -1.14992 -0.49400 +H 2.32533 1.92404 0.23753 +H 5.28968 1.00689 -0.03783 +H 3.80313 3.76618 -0.20358 +H 6.74023 5.15722 -0.82472 + +14 +-1416.48 +C 3.20685 -0.53784 1.10946 +O 2.78641 0.21068 -0.02669 +C 3.30155 1.47060 -0.16060 +C 4.16777 2.10632 0.64422 +C 4.59377 3.48512 0.32832 +N 5.44217 4.00849 1.25457 +O 4.23243 4.11407 -0.65323 +H 2.68579 -1.50069 1.09872 +H 2.94064 -0.02197 2.03877 +H 4.28321 -0.73298 1.06878 +H 2.89324 1.92924 -1.05815 +H 4.57255 1.65006 1.53133 +H 5.74933 3.51713 2.08318 +H 5.76711 4.95556 1.10732 + +14 +-1356.81 +C 1.24125 0.08151 -0.44524 +O 2.65208 0.25785 -0.41664 +C 3.13185 1.50200 -0.07555 +C 2.40420 2.59054 0.22675 +C 4.62311 1.62426 -0.04764 +N 5.27971 2.69820 0.25923 +O 6.65264 2.43286 0.17797 +H 1.03746 -0.95529 -0.72926 +H 0.77921 0.73247 -1.19467 +H 0.80473 0.25109 0.54453 +H 1.32236 2.59542 0.23134 +H 2.88295 3.53160 0.48384 +H 5.15754 0.69453 -0.31712 +H 7.04575 3.29006 0.42670 + +14 +-1414.1 +C 1.81360 -0.40497 -0.94764 +O 3.15263 0.05517 -0.81143 +C 3.33605 1.34662 -0.35177 +C 2.37173 2.22032 -0.01423 +C 4.76043 1.82155 -0.21612 +N 5.68474 0.88629 -0.57213 +O 5.08634 2.93514 0.17380 +H 1.84823 -1.43331 -1.31958 +H 1.26348 0.19786 -1.67761 +H 1.30150 -0.41482 0.02003 +H 1.31607 1.99173 -0.07025 +H 2.62436 3.21783 0.33818 +H 5.39593 -0.02859 -0.89179 +H 6.66428 1.12109 -0.51160 + +14 +-1363.55 +C 1.95400 1.34534 2.60464 +O 1.82192 2.19127 1.45721 +C 2.87045 2.20744 0.59071 +C 2.58389 3.11840 -0.55114 +C 1.44953 3.81418 -0.70885 +N 3.93441 1.50035 0.80051 +O 4.88660 1.66882 -0.21349 +H 1.07553 1.49847 3.23683 +H 2.84383 1.61049 3.18373 +H 1.98242 0.29557 2.29866 +H 3.37054 3.20002 -1.29262 +H 0.63420 3.76343 0.00583 +H 1.31525 4.45715 -1.57204 +H 5.61300 1.09075 0.08548 + +16 +-1498.19 +C 2.70921 -0.84789 -0.71869 +O 2.48134 0.04095 0.36945 +C 2.95464 1.35940 0.10718 +C 2.40918 2.27269 1.19520 +C 4.46992 1.41401 0.14658 +N 5.14967 1.81629 -0.87914 +O 6.51283 1.76027 -0.56720 +H 2.24179 -1.80701 -0.47885 +H 3.78014 -1.01457 -0.86506 +H 2.25667 -0.46157 -1.63760 +H 2.59101 1.70475 -0.86826 +H 2.72784 1.93673 2.18880 +H 1.31395 2.26021 1.19281 +H 2.74967 3.30429 1.05842 +H 4.95879 1.09167 1.08289 +H 6.93111 2.07632 -1.38938 + +18 +-1765.27 +C 1.01910 0.02215 -0.05512 +C 2.50704 -0.05989 -0.05119 +C 3.23015 -0.75881 -1.16508 +C 3.31791 0.74813 -1.04428 +C 4.59271 1.47274 -0.63053 +C 5.97191 1.05244 -1.08228 +N 5.32570 2.21760 -1.66012 +H 0.68872 0.88235 0.53581 +H 0.59120 -0.88168 0.39014 +H 0.61356 0.12788 -1.06660 +H 2.89893 -0.17705 0.95279 +H 2.65737 -1.15997 -1.99341 +H 4.10088 -1.34988 -0.90807 +H 2.73534 1.30198 -1.78236 +H 4.53484 1.97994 0.33144 +H 6.06438 0.19226 -1.73324 +H 6.81000 1.23151 -0.42156 +H 5.70517 3.08267 -1.27112 + +16 +-1553.14 +C 2.83673 -0.88513 -0.37317 +O 2.76098 0.03844 0.70761 +C 3.01285 1.38493 0.28710 +C 2.46600 2.30952 1.36652 +C 4.51378 1.65775 0.10381 +N 5.32384 1.07448 1.03770 +O 4.97179 2.37629 -0.77894 +H 2.64144 -1.88619 0.02026 +H 3.83288 -0.87789 -0.82451 +H 2.07818 -0.65447 -1.12698 +H 2.49832 1.58430 -0.66079 +H 2.92128 2.09723 2.34029 +H 1.38711 2.16212 1.48357 +H 2.65254 3.36008 1.12289 +H 4.95193 0.34131 1.63015 +H 6.32396 1.16524 0.92709 + +16 +-1499.97 +C 3.60933 -1.26426 0.31148 +O 3.07905 -0.03418 0.79235 +C 3.35678 1.05277 -0.07859 +C 4.82926 1.44378 -0.11730 +C 5.46554 1.89289 1.17520 +N 5.46148 1.36986 -1.25304 +O 6.79746 1.76298 -1.11706 +H 3.24574 -2.06781 0.95819 +H 4.70250 -1.25501 0.35787 +H 3.27472 -1.46234 -0.71163 +H 2.79761 1.92015 0.28800 +H 2.99183 0.83263 -1.08842 +H 4.74085 1.85735 1.99274 +H 5.82505 2.92003 1.07030 +H 6.30260 1.23332 1.42095 +H 7.13878 1.66776 -2.02607 + +16 +-1496.68 +C 1.38359 -0.28435 -0.18503 +O 2.75294 -0.04870 0.11785 +C 3.12119 1.31103 -0.12520 +C 4.59175 1.48707 0.21049 +C 5.42597 0.79126 -0.82595 +N 6.22576 1.46205 -1.59090 +O 6.87626 0.57083 -2.45291 +H 1.16510 -1.33753 0.01029 +H 1.18312 -0.07561 -1.24013 +H 0.74015 0.33075 0.45099 +H 2.51957 1.96100 0.52056 +H 2.92344 1.56531 -1.17325 +H 4.82679 1.03732 1.18033 +H 4.85231 2.54988 0.23255 +H 5.32610 -0.30714 -0.90312 +H 7.46734 1.16086 -2.95660 + +16 +-1552.78 +C 2.57335 -1.15304 0.16693 +O 3.81728 -0.48964 0.36542 +C 3.74532 0.88660 -0.03147 +C 5.08539 1.55674 0.22511 +C 6.12263 1.09996 -0.77217 +N 6.45648 -0.21929 -0.69406 +O 6.65788 1.84944 -1.58049 +H 2.69730 -2.20240 0.44495 +H 2.27474 -1.10249 -0.88413 +H 1.80100 -0.71030 0.80189 +H 2.97085 1.38440 0.56406 +H 3.47529 0.94700 -1.09235 +H 5.45411 1.33510 1.23279 +H 4.98185 2.64333 0.12910 +H 5.83319 -0.86097 -0.21216 +H 7.08378 -0.58806 -1.39525 + +18 +-1696.76 +C 2.91031 -0.92795 -0.57390 +O 3.18284 0.39829 -1.00737 +C 3.87996 1.14411 -0.00328 +C 4.11215 2.56836 -0.51438 +N 4.80146 3.37440 0.50234 +C 6.21343 3.61011 0.21301 +C 5.18706 4.69357 0.00874 +H 2.36193 -1.44320 -1.36697 +H 2.29142 -0.91815 0.32847 +H 3.84335 -1.46776 -0.38603 +H 4.83797 0.65453 0.20854 +H 3.27943 1.16568 0.91397 +H 3.13749 3.02247 -0.73709 +H 4.64386 2.52508 -1.47580 +H 6.65764 3.14735 -0.65813 +H 6.86432 3.68687 1.07528 +H 5.14119 5.49726 0.73444 +H 4.91527 4.96852 -1.00299 + +18 +-1715.62 +C 2.62034 -0.66993 0.05981 +O 2.22180 0.69484 0.05943 +C 3.20374 1.67320 0.05155 +C 2.59847 3.06147 0.04374 +N 2.25398 3.48853 1.39684 +C 4.53136 1.43269 0.03240 +C 5.63360 2.44541 0.06292 +H 1.71476 -1.28460 0.06664 +H 3.19599 -0.91069 0.95968 +H 3.18357 -0.91463 -0.84648 +H 1.69081 3.05074 -0.57197 +H 3.26080 3.79955 -0.41833 +H 1.66105 2.76568 1.80601 +H 1.67752 4.32509 1.33909 +H 4.89959 0.41162 0.02613 +H 5.28666 3.47642 0.14806 +H 6.23591 2.36206 -0.84718 +H 6.28529 2.24781 0.92015 + +18 +-1708.93 +C 3.70050 -0.60678 1.27262 +O 3.28515 0.67213 1.73545 +C 3.16503 1.64045 0.67897 +C 2.32505 2.82754 1.22529 +N 2.89799 3.45864 2.42615 +C 4.53561 2.08446 0.23582 +C 5.00606 1.97609 -1.01526 +H 3.66273 -1.30255 2.11553 +H 4.72993 -0.57400 0.90427 +H 3.02975 -0.97531 0.49044 +H 2.60481 1.19531 -0.15356 +H 1.33273 2.44815 1.49709 +H 2.19256 3.58979 0.44982 +H 3.15051 2.70347 3.06875 +H 2.17853 4.00669 2.89248 +H 5.16678 2.52495 1.00487 +H 4.41290 1.54723 -1.81598 +H 6.00569 2.32210 -1.25895 + +16 +-1551.09 +C 2.53566 -0.92237 0.67000 +O 2.39118 0.44981 1.01318 +C 2.89401 1.33855 0.00000 +C 2.33642 2.74913 0.32428 +N 2.65062 3.78806 -0.67024 +C 4.33801 1.33855 0.00000 +C 5.52817 1.33855 0.00000 +H 2.04799 -1.51998 1.44543 +H 3.59162 -1.20790 0.63438 +H 2.05263 -1.13768 -0.28791 +H 2.49835 1.02725 -0.97497 +H 2.70256 3.07614 1.30658 +H 1.24547 2.68437 0.41828 +H 3.66556 3.88639 -0.73105 +H 2.30419 4.68427 -0.32721 +H 6.59383 1.33444 0.00390 + +18 +-1709.28 +C 2.23593 -1.03625 -0.52053 +O 3.42699 -0.33282 -0.19223 +C 3.25069 1.08711 -0.31984 +C 4.58228 1.80166 0.01513 +N 5.67290 1.27708 -0.82542 +C 4.58496 3.30125 -0.11035 +C 3.57064 4.10235 -0.46517 +H 2.42272 -2.10593 -0.39589 +H 1.95746 -0.84941 -1.56194 +H 1.42042 -0.74250 0.14689 +H 2.46655 1.41137 0.37480 +H 2.93655 1.31546 -1.34590 +H 4.84282 1.55313 1.05154 +H 5.41937 1.41945 -1.80220 +H 5.65436 0.25963 -0.70695 +H 5.53867 3.77202 0.13014 +H 2.58431 3.72992 -0.71733 +H 3.71670 5.17816 -0.51188 + +16 +-1553.07 +C 1.69617 -0.52123 -0.51115 +O 3.04406 -0.06904 -0.50085 +C 3.14474 1.27022 0.00507 +C 4.62779 1.69900 0.04444 +N 5.24792 1.59486 -1.28368 +C 4.76072 3.07813 0.53839 +C 4.87338 4.20337 0.94235 +H 1.67730 -1.53811 -0.91211 +H 1.08188 0.11900 -1.15147 +H 1.29096 -0.53884 0.50515 +H 2.71907 1.30920 1.01564 +H 2.56436 1.94229 -0.64047 +H 5.17082 1.01522 0.70708 +H 4.75787 2.22064 -1.92007 +H 5.03638 0.65382 -1.62495 +H 4.98642 5.20193 1.29722 + +18 +-1765.47 +C 0.81898 -0.03225 -0.52409 +C 2.25163 0.00255 -0.03284 +C 3.26123 -0.74525 -0.89320 +C 3.23732 0.75215 -0.91759 +C 2.45413 0.03124 1.50176 +C 1.56723 0.78473 2.46255 +N 1.50752 -0.66799 2.37324 +H 0.76270 -0.07488 -1.61763 +H 0.28110 0.86505 -0.20523 +H 0.29836 -0.91262 -0.13569 +H 2.90403 -1.27771 -1.76801 +H 4.09197 -1.23584 -0.39811 +H 4.05561 1.28113 -0.44160 +H 2.86618 1.24109 -1.81179 +H 3.49518 -0.05422 1.81457 +H 0.71083 1.32166 2.07764 +H 2.01038 1.20047 3.35804 +H 2.00105 -1.10951 3.14976 + +21 +-2044.98 +C 1.16788 0.28392 0.11201 +C 2.67294 -0.02769 -0.00149 +C 3.07098 -0.92196 1.18530 +C 2.92019 -0.81126 -1.30504 +C 3.43334 1.28990 -0.07921 +C 3.88794 2.05553 1.13990 +C 4.90438 1.40737 0.23882 +H 0.82137 0.88551 -0.73614 +H 0.95252 0.85243 1.02390 +H 0.57019 -0.63398 0.13710 +H 2.87924 -0.43266 2.14557 +H 4.13031 -1.19525 1.15344 +H 2.49706 -1.85620 1.18075 +H 2.61746 -0.22824 -2.18240 +H 2.35926 -1.75228 -1.31858 +H 3.98309 -1.05041 -1.42402 +H 3.08055 1.89059 -0.91596 +H 3.74771 1.63685 2.12817 +H 3.80577 3.13698 1.11459 +H 5.50587 2.05278 -0.39250 +H 5.44542 0.54939 0.61700 + +20 +-1840.83 +C 1.66255 -0.76108 -0.61258 +O 2.94326 -0.24412 -0.27628 +C 2.93820 1.18773 -0.24075 +C 4.35265 1.67856 0.10860 +N 4.46515 3.14095 0.27444 +C 5.78670 3.47479 0.81398 +C 4.25671 3.85008 -0.98932 +H 1.71782 -1.85276 -0.59990 +H 1.37263 -0.43774 -1.61667 +H 0.91396 -0.44017 0.11821 +H 2.22334 1.52811 0.51728 +H 2.62695 1.56167 -1.22329 +H 5.06165 1.30877 -0.64391 +H 4.63634 1.18521 1.04779 +H 5.93790 2.99673 1.78847 +H 5.87388 4.55432 0.98069 +H 6.59749 3.16190 0.14567 +H 3.23443 3.71344 -1.35581 +H 4.95395 3.52197 -1.76863 +H 4.38372 4.92997 -0.84943 + +15 +-1456.64 +C 3.20200 -1.11899 -0.79432 +O 2.49532 -0.06436 -0.15079 +C 3.17735 1.09788 0.07971 +C 4.44242 1.41688 -0.22990 +N 5.06962 2.60722 0.05028 +C 6.33924 3.01887 -0.23830 +N 7.26343 2.42896 -0.90775 +H 2.52695 -1.97582 -0.87672 +H 4.06906 -1.42843 -0.20177 +H 3.50391 -0.82628 -1.80497 +H 2.51329 1.78890 0.58796 +H 5.08192 0.70672 -0.74166 +H 4.49674 3.26895 0.56634 +H 6.55419 4.01417 0.18844 +H 6.92529 1.52951 -1.25129 + +15 +-1460. +C 2.04445 -0.30195 -0.22357 +O 3.27496 0.40973 -0.18860 +C 3.24986 1.78875 -0.20057 +C 2.12292 2.52101 -0.22311 +N 4.48787 2.40031 -0.19016 +C 5.73661 1.85154 -0.13867 +N 6.07325 0.61252 -0.07485 +H 2.27544 -1.37137 -0.23141 +H 1.48349 -0.07379 -1.13567 +H 1.44674 -0.09344 0.66951 +H 1.13200 2.08475 -0.23026 +H 2.15541 3.60554 -0.23119 +H 4.45225 3.41161 -0.22017 +H 6.52941 2.61902 -0.15427 +H 5.19422 0.07297 -0.07074 + +13 +-1329.62 +C 1.89129 -0.67556 -0.77585 +O 2.40668 0.00162 0.37086 +C 3.06150 1.16827 0.00000 +C 2.38144 2.30564 -0.23412 +N 1.01733 2.50114 -0.18894 +C 4.46750 1.16827 0.00000 +N 5.61851 1.16827 0.00000 +H 1.54046 -1.65985 -0.45289 +H 2.66418 -0.82093 -1.53773 +H 1.03819 -0.13585 -1.19829 +H 2.91555 3.22126 -0.48933 +H 0.53364 1.77686 0.34264 +H 0.74853 3.43766 0.10952 + +19 +-1724.96 +C 3.38791 1.56869 3.14676 +O 4.13784 2.37249 2.24681 +C 3.57288 2.42001 0.91744 +C 2.33635 3.34802 0.87123 +N 2.62094 4.70589 1.34500 +C 4.67321 2.91303 -0.04662 +N 5.78701 1.95159 -0.11432 +H 3.95170 1.48643 4.08062 +H 3.23976 0.56229 2.74306 +H 2.42418 2.03270 3.37306 +H 3.27050 1.40823 0.61585 +H 1.54414 2.93005 1.50110 +H 1.94406 3.40006 -0.15005 +H 3.14303 4.63220 2.22145 +H 1.74734 5.18192 1.56426 +H 5.08004 3.86966 0.30036 +H 4.26906 3.05240 -1.05462 +H 6.08583 1.77494 0.84815 +H 6.57681 2.40020 -0.57529 + +19 +-1726.96 +C 3.45864 -1.31555 -0.70907 +O 4.26314 -0.32582 -0.08150 +C 3.75364 0.99250 -0.31414 +C 4.65224 2.01207 0.41214 +N 6.06880 1.89279 -0.01427 +C 4.13434 3.45156 0.19392 +N 5.07308 4.44680 0.72563 +H 3.89057 -2.29694 -0.49516 +H 3.44619 -1.16745 -1.79321 +H 2.43900 -1.28844 -0.31269 +H 2.72944 1.05924 0.07181 +H 3.74092 1.18973 -1.39286 +H 4.63793 1.78587 1.48578 +H 6.12278 2.06276 -1.01858 +H 6.31485 0.90307 0.09099 +H 3.15669 3.58104 0.67049 +H 4.00609 3.64647 -0.87739 +H 6.00505 4.14145 0.41859 +H 5.12325 4.33214 1.73841 + +17 +-1595.3 +C 1.62630 1.61224 2.64521 +O 2.58804 2.35001 1.90115 +C 3.25735 1.51999 0.94152 +C 4.29482 2.36627 0.19763 +N 5.29699 2.87545 1.12900 +C 6.33816 2.13105 1.59353 +N 6.96154 1.18071 0.99994 +H 1.14678 2.29187 3.35525 +H 2.11078 0.80669 3.20479 +H 0.85974 1.20332 1.98020 +H 2.52283 1.12976 0.22824 +H 3.73994 0.68086 1.45607 +H 3.79889 3.22990 -0.25784 +H 4.75622 1.78935 -0.60992 +H 4.84874 3.44604 1.84665 +H 6.65296 2.43189 2.60808 +H 6.59365 1.06372 0.05522 + +14 +-1402.09 +C 3.55657 -1.24225 0.02729 +O 2.64610 -0.14986 0.09228 +C 3.17161 1.11010 0.00609 +C 4.45001 1.48567 -0.13262 +N 4.80503 2.80658 -0.20198 +C 6.08373 3.27222 -0.34073 +O 6.36098 4.46315 -0.39839 +H 2.97983 -2.16749 0.11552 +H 4.26944 -1.20722 0.85743 +H 4.07850 -1.25857 -0.93491 +H 2.35627 1.82350 0.07015 +H 5.26034 0.76663 -0.19568 +H 4.09304 3.52727 -0.14915 +H 6.84873 2.48019 -0.39638 + +14 +-1406.54 +C 1.55308 -0.12824 -0.42479 +O 2.89353 0.28593 -0.18981 +C 3.13072 1.62088 0.01949 +C 2.21011 2.59566 0.03157 +N 4.44186 1.95033 0.23185 +C 5.50548 1.09219 0.25400 +O 6.65496 1.47104 0.45180 +H 1.55719 -1.21261 -0.57061 +H 1.15425 0.33195 -1.33453 +H 0.91719 0.09256 0.43866 +H 1.15518 2.41087 -0.12838 +H 2.48408 3.63153 0.20529 +H 4.69088 2.91731 0.39320 +H 5.25466 0.03526 0.08054 + +14 +-1394.93 +C 2.93125 -0.47164 -0.60393 +O 2.38393 0.81108 -0.32384 +C 3.26467 1.85112 -0.10724 +C 2.61331 3.18216 0.11692 +O 3.20560 4.25714 0.13428 +C 4.61128 1.77316 -0.08458 +N 5.53703 2.76425 0.16149 +H 2.09951 -1.16542 -0.75879 +H 3.52372 -0.84001 0.23970 +H 3.52605 -0.44993 -1.52300 +H 1.51936 3.12971 0.24829 +H 5.11853 0.82863 -0.25462 +H 5.11165 3.70113 0.14497 +H 6.36382 2.71695 -0.42906 + +20 +-1916.81 +C 0.95475 -0.07675 -0.05667 +C 2.44167 -0.17582 -0.08417 +C 3.14916 -0.66215 -1.32240 +C 3.24536 0.78922 -0.92036 +C 4.54400 1.34251 -0.40745 +C 4.30925 2.47217 0.59895 +N 5.57530 3.03048 1.06571 +H 0.64247 0.68856 0.66100 +H 0.51899 -1.03239 0.25200 +H 0.54085 0.18567 -1.03598 +H 2.83998 -0.48403 0.87651 +H 2.55795 -0.90588 -2.19838 +H 4.01718 -1.29874 -1.19127 +H 2.71459 1.51077 -1.53252 +H 5.12376 1.71697 -1.26061 +H 5.14184 0.54873 0.05996 +H 3.74060 2.09806 1.45726 +H 3.71436 3.26803 0.13805 +H 6.12349 2.30086 1.51862 +H 5.38815 3.73192 1.78114 + +18 +-1655.68 +C 1.11887 -0.23380 0.28116 +O 2.51387 0.01646 0.38316 +C 2.86775 1.40729 0.20345 +C 2.37244 2.29442 1.36513 +N 2.85057 1.84436 2.67386 +C 4.39472 1.46446 0.06242 +O 4.79259 0.71349 -1.08977 +H 0.97203 -1.31475 0.20424 +H 0.69411 0.23911 -0.60870 +H 0.60149 0.11314 1.18054 +H 2.42221 1.74876 -0.73948 +H 1.27703 2.29359 1.38432 +H 2.69103 3.33021 1.20522 +H 2.68395 0.83905 2.75325 +H 2.30799 2.29064 3.41118 +H 4.89974 1.01941 0.92595 +H 4.74619 2.49258 -0.06657 +H 4.36245 -0.15748 -0.97818 + +18 +-1658.37 +C 1.20100 1.74589 -1.63631 +O 2.59801 1.84138 -1.38835 +C 2.93982 1.32760 -0.09736 +C 4.45256 1.47784 0.13596 +N 5.24731 0.79575 -0.91813 +C 4.87233 2.95854 0.17232 +O 6.28556 3.03960 0.36270 +H 0.99723 2.16284 -2.62637 +H 0.63929 2.32031 -0.89303 +H 0.88144 0.69938 -1.62459 +H 2.65936 0.26874 -0.04735 +H 2.38642 1.87424 0.67500 +H 4.72090 1.01451 1.09288 +H 4.90129 1.15106 -1.81679 +H 4.99076 -0.19242 -0.92734 +H 4.38520 3.48442 0.99888 +H 4.62775 3.47672 -0.76099 +H 6.63976 2.30471 -0.18111 + +16 +-1542.99 +C 3.45448 -1.13952 0.11397 +O 4.36805 -0.06077 0.26240 +C 3.75538 1.19113 -0.07080 +C 4.79386 2.30499 0.07220 +N 5.20976 2.48615 1.45143 +C 4.48027 3.24414 2.32769 +O 3.48825 3.90009 2.04495 +H 3.96427 -2.06478 0.39818 +H 3.13127 -1.22570 -0.92809 +H 2.58779 -1.00336 0.76860 +H 2.90019 1.36763 0.59230 +H 3.40412 1.15378 -1.10837 +H 4.38326 3.24887 -0.30152 +H 5.69693 2.05945 -0.49533 +H 5.88983 1.83505 1.82357 +H 4.88987 3.19903 3.35053 + +15 +-1449.71 +C 2.39533 -0.79174 0.12360 +O 1.66451 0.43710 0.07211 +C 2.40621 1.57776 0.09986 +C 1.53455 2.79690 0.02238 +N 3.70199 1.56657 0.17784 +N 4.26370 2.84063 0.19230 +C 5.55033 2.76986 0.25410 +H 1.67386 -1.61329 0.10147 +H 2.96806 -0.86063 1.05358 +H 3.05009 -0.88402 -0.74839 +H 0.47734 2.51825 -0.00722 +H 1.77087 3.35779 -0.88613 +H 1.70103 3.42684 0.90048 +H 6.14878 3.69342 0.27632 +H 6.10122 1.81450 0.28672 + +15 +-1431.06 +C 3.34644 -1.07665 -0.49654 +O 2.62003 -0.14281 0.29551 +C 2.89363 1.20361 -0.06863 +C 4.26880 1.64719 0.36851 +N 5.15498 2.01633 -0.50042 +N 6.34146 2.37385 0.13086 +C 7.22143 2.75018 -0.73484 +H 3.01824 -2.08300 -0.22307 +H 4.41926 -0.99930 -0.29840 +H 3.14530 -0.92258 -1.56100 +H 2.16993 1.83578 0.45513 +H 2.75745 1.35027 -1.14556 +H 4.47489 1.63315 1.45356 +H 8.22049 3.06629 -0.39843 +H 7.02681 2.77457 -1.82064 + +17 +-1562.66 +C 1.22566 2.74188 -0.83281 +O 2.61009 2.43263 -0.93278 +C 2.94476 1.28373 -0.14320 +C 4.43617 0.97854 -0.30151 +N 5.28429 2.05979 0.22898 +N 5.39078 2.10767 1.58127 +C 6.42856 2.77404 1.96723 +H 1.02432 3.62343 -1.44714 +H 0.95692 2.96835 0.20337 +H 0.62036 1.91031 -1.20663 +H 2.36354 0.42475 -0.49857 +H 2.69277 1.46870 0.90724 +H 4.67080 0.87409 -1.36695 +H 4.68831 0.03085 0.18770 +H 4.87813 2.93441 -0.12819 +H 6.62867 2.88982 3.04255 +H 7.15190 3.23805 1.27316 + +18 +-1649.18 +C 3.21632 -1.00991 0.24788 +O 2.57336 -0.03606 1.05963 +C 2.88527 1.29894 0.63573 +C 1.94781 2.30209 1.37170 +N 1.86741 2.12167 2.83394 +O 4.27556 1.60924 0.73508 +C 4.78232 1.63006 2.06053 +H 2.89167 -1.99963 0.58034 +H 4.30287 -0.95102 0.35570 +H 2.93357 -0.88821 -0.80254 +H 2.63753 1.37817 -0.43079 +H 0.93250 2.15562 0.98339 +H 2.25460 3.33076 1.15687 +H 1.75067 1.12008 3.00786 +H 1.02727 2.57875 3.18266 +H 5.87486 1.62860 2.00128 +H 4.47412 0.74696 2.62813 +H 4.48375 2.54806 2.57281 + +16 +-1485.73 +C 3.90618 -1.14802 0.02323 +O 3.09547 -0.13591 0.60966 +C 3.17546 1.09632 -0.09388 +C 4.47856 1.81148 0.17026 +N 5.29109 2.09527 -0.79647 +O 6.41051 2.74956 -0.26187 +C 7.28157 3.09769 -1.33180 +H 3.73914 -2.07875 0.57207 +H 4.96596 -0.88844 0.10006 +H 3.63004 -1.30778 -1.02342 +H 2.37407 1.73943 0.28325 +H 3.01722 0.94680 -1.16744 +H 4.69778 2.07505 1.21950 +H 8.16775 3.58157 -0.91278 +H 6.78436 3.79777 -2.01021 +H 7.59326 2.20090 -1.87612 + +18 +-1658.1 +C 1.56613 0.09303 0.79313 +O 2.81113 0.22072 0.11671 +C 3.35702 1.54155 0.27485 +C 4.70537 1.57486 -0.45256 +O 4.49715 1.29758 -1.84974 +C 5.43260 2.92036 -0.30903 +N 4.67471 4.02979 -0.89954 +H 1.18935 -0.92024 0.63087 +H 0.83766 0.80554 0.39480 +H 1.69859 0.24870 1.86803 +H 3.48899 1.76021 1.34010 +H 2.65509 2.25626 -0.16900 +H 5.34753 0.77223 -0.07138 +H 3.87762 0.54108 -1.85955 +H 6.39541 2.85811 -0.82883 +H 5.62977 3.13783 0.74545 +H 4.40626 3.73391 -1.84379 +H 5.29745 4.82638 -1.02738 + +16 +-1490.98 +C 2.06617 -0.00821 2.63123 +O 1.67451 1.28574 2.19437 +C 2.61129 1.83069 1.25646 +C 2.03660 3.14693 0.75403 +O 3.87661 2.09136 1.87864 +N 4.90152 2.00935 0.91848 +C 6.02310 2.27589 1.49617 +H 1.28811 -0.39427 3.29506 +H 3.00415 0.03913 3.19181 +H 2.16693 -0.69054 1.78203 +H 2.72383 1.13015 0.41809 +H 1.90960 3.85214 1.58307 +H 1.05277 2.99545 0.29903 +H 2.70227 3.61681 0.02380 +H 6.95706 2.26680 0.91323 +H 6.10385 2.51886 2.56935 + +20 +-1917.14 +C 1.12872 -0.03374 -0.09821 +C 2.61408 0.09602 -0.13611 +C 3.40135 -0.51361 -1.26405 +C 3.34128 0.99942 -1.12887 +C 2.53553 1.77347 -2.14668 +C 4.56577 1.73048 -0.61853 +N 5.57129 1.77541 -1.66980 +H 0.68399 0.86169 0.34632 +H 0.84699 -0.89303 0.51861 +H 0.69033 -0.18248 -1.08909 +H 3.02728 0.01425 0.86463 +H 2.86561 -0.97782 -2.08496 +H 4.32520 -1.02342 -1.01349 +H 1.73890 1.17140 -2.59469 +H 3.17128 2.12065 -2.96725 +H 2.07595 2.64873 -1.67615 +H 4.98859 1.23057 0.26011 +H 4.29550 2.74829 -0.31797 +H 5.82064 0.82297 -1.92958 +H 6.41854 2.20257 -1.30168 + +16 +-1483.17 +C 1.12602 -0.34658 -0.39773 +O 2.53158 -0.16382 -0.29150 +C 2.88216 1.21978 -0.28971 +C 4.39082 1.36880 -0.15207 +O 4.71931 2.75862 -0.15937 +N 6.10932 2.88876 -0.01919 +C 6.41006 4.14179 -0.03288 +H 0.91807 -1.41986 -0.40938 +H 0.75067 0.09245 -1.32718 +H 0.61671 0.09864 0.46244 +H 2.38193 1.73224 0.54099 +H 2.54605 1.69119 -1.22121 +H 4.89771 0.86076 -0.98124 +H 4.73077 0.90876 0.78361 +H 7.46062 4.45589 0.06591 +H 5.65619 4.94016 -0.14098 + +13 +-1338.76 +C 1.16279 0.08038 -0.41955 +O 2.38132 0.40820 -1.08895 +C 3.01857 1.48386 -0.49677 +N 2.33010 2.67131 -0.51664 +C 4.25988 1.28586 -0.03125 +C 5.05236 2.29809 0.56449 +N 5.70526 3.13180 1.03874 +H 0.80482 -0.87150 -0.82281 +H 0.39475 0.83730 -0.60882 +H 1.32266 -0.04364 0.65726 +H 1.72825 2.73756 -1.33458 +H 2.91242 3.49941 -0.40789 +H 4.70382 0.29990 -0.10393 + +14 +-1404.09 +C 3.08197 -0.67652 -0.33153 +O 2.43046 0.58845 -0.31759 +C 3.17395 1.71611 -0.05794 +N 2.37139 2.82899 0.00611 +C 4.50927 1.72492 0.09497 +C 5.26564 2.94403 0.43585 +O 6.49203 2.94770 0.43788 +H 2.32376 -1.44297 -0.51594 +H 3.54716 -0.88858 0.63641 +H 3.81629 -0.72894 -1.14139 +H 1.44750 2.59610 -0.36005 +H 2.75399 3.63641 -0.47715 +H 5.12581 0.84404 0.00754 +H 4.68097 3.84189 0.69217 + +15 +-1425.93 +C 3.24788 -0.41330 1.55787 +O 2.33620 0.53216 0.99127 +C 2.86098 1.38030 0.07313 +N 4.09345 1.35666 -0.30314 +N 4.35042 2.31219 -1.21947 +C 5.35313 1.76546 -2.13566 +C 5.75047 2.70240 -1.03919 +H 2.69542 -1.02482 2.27676 +H 4.05297 0.10241 2.09065 +H 3.65070 -1.07169 0.78193 +H 2.08492 2.07493 -0.29125 +H 5.31529 2.14873 -3.14686 +H 5.61273 0.71752 -2.04794 +H 6.28954 2.30806 -0.18618 +H 5.98438 3.72614 -1.30004 + +15 +-1448.32 +C 1.74719 0.90874 1.88188 +O 2.06629 1.51295 0.62099 +C 3.24720 1.20107 0.02842 +N 3.45406 1.76516 -1.11214 +N 4.07626 0.32843 0.70738 +C 4.83771 -0.62932 -0.11125 +C 5.52563 0.52256 0.53570 +H 0.74374 1.23860 2.16593 +H 2.45129 1.24050 2.65170 +H 1.73789 -0.18195 1.79670 +H 2.62042 2.33901 -1.28351 +H 4.63698 -0.59526 -1.17377 +H 4.90965 -1.60540 0.34558 +H 6.08188 0.35473 1.44668 +H 5.81505 1.37112 -0.06967 + +15 +-1451.26 +C 3.28076 -0.91462 2.27439 +O 2.31763 -1.36496 1.31836 +C 2.46205 -0.88025 0.06164 +N 3.39333 -0.06336 -0.29518 +N 3.28271 0.25243 -1.64651 +C 4.23781 1.04539 -2.00990 +C 4.33843 1.52604 -3.42202 +H 3.05264 -1.39018 3.23268 +H 3.21495 0.17027 2.40291 +H 4.29022 -1.21260 1.97349 +H 1.67840 -1.28205 -0.60105 +H 5.01213 1.39505 -1.30442 +H 3.52213 1.13093 -4.03082 +H 5.29679 1.20334 -3.83743 +H 4.30576 2.61892 -3.42698 + +17 +-1569.24 +C 3.50186 3.10525 -4.14471 +O 2.65141 2.85627 -3.02094 +C 3.24375 2.94557 -1.80535 +N 4.48764 3.24243 -1.63261 +N 4.84854 3.27931 -0.31867 +C 4.67544 4.58504 0.33851 +C 6.22175 2.81584 -0.07320 +H 2.89893 3.00451 -5.05147 +H 4.31013 2.36853 -4.18417 +H 3.90068 4.12344 -4.10707 +H 2.51418 2.73101 -1.00726 +H 3.63703 4.92289 0.24687 +H 5.32205 5.34895 -0.10804 +H 4.89292 4.51709 1.41022 +H 6.35636 1.80957 -0.48510 +H 6.42947 2.75074 1.00064 +H 6.96060 3.47630 -0.53885 + +17 +-1601.04 +C 2.57473 -0.53204 0.02934 +O 3.84796 0.07325 0.28025 +C 4.12249 1.32783 -0.15461 +N 3.25965 2.06689 -0.76200 +N 5.40699 1.72740 0.12022 +C 6.40853 0.78314 0.58983 +C 5.91808 2.93646 -0.51036 +H 2.61383 -1.56108 0.39697 +H 2.36653 -0.55819 -1.04434 +H 1.79028 0.00179 0.57317 +H 2.36532 1.59531 -0.85252 +H 6.04070 0.21069 1.44831 +H 7.31777 1.29565 0.92233 +H 6.68219 0.08660 -0.20952 +H 5.21337 3.76816 -0.40314 +H 6.09905 2.76242 -1.57633 +H 6.85909 3.25931 -0.05219 + +15 +-1471.31 +C 1.08434 0.08159 -0.56207 +O 2.49169 0.23181 -0.34128 +C 3.00805 1.43353 0.00963 +N 2.30394 2.49735 0.17857 +N 4.35767 1.33941 0.15274 +C 5.25235 2.31634 0.49379 +C 6.57466 2.18252 0.62792 +H 0.89887 -0.95531 -0.85592 +H 0.75362 0.73548 -1.37449 +H 0.53227 0.28478 0.36028 +H 1.31597 2.32521 0.01855 +H 4.74077 0.41958 -0.01722 +H 4.78274 3.28534 0.66210 +H 7.07472 1.23418 0.46873 +H 7.18607 3.03542 0.90431 + +13 +-1276.14 +C 1.02900 -0.18307 -0.41507 +O 2.28835 0.07384 0.21201 +C 2.90818 1.24749 -0.05361 +N 2.44700 2.44087 -0.26621 +N 1.11264 2.65115 -0.14276 +C 4.34399 1.18546 -0.05112 +C 5.54469 1.12952 -0.04706 +H 0.95276 -1.26279 -0.57415 +H 0.95027 0.30369 -1.39219 +H 0.21513 0.11885 0.24939 +H 0.90894 3.63686 -0.32602 +H 0.80802 2.48172 0.81959 +H 6.60853 1.08464 -0.04396 + +16 +-1654.63 +C 1.04399 -0.03115 -0.01937 +C 2.53478 -0.03928 -0.05154 +C 3.26188 -0.63725 -1.22736 +C 3.28050 0.85925 -1.01278 +C 4.52578 1.56024 -0.55535 +C 5.26841 1.87156 -1.78227 +N 5.86398 2.12846 -2.74605 +H 0.68713 0.76641 0.63960 +H 0.67083 -0.98504 0.36609 +H 0.61093 0.12799 -1.01239 +H 2.95265 -0.20996 0.93483 +H 2.68179 -1.01942 -2.06104 +H 4.16335 -1.20733 -1.02949 +H 2.68239 1.47417 -1.68046 +H 5.12535 0.93252 0.11218 +H 4.26202 2.47662 -0.01804 + +12 +-1197.11 +C 0.96550 0.04966 -0.47611 +O 2.38312 0.13058 -0.31698 +C 2.99703 1.32258 -0.14477 +N 2.57272 2.54254 -0.07500 +O 1.18987 2.68385 -0.20037 +C 4.42644 1.23079 -0.00814 +C 5.61962 1.14969 0.10540 +H 0.70687 -1.00549 -0.60518 +H 0.64700 0.58403 -1.37547 +H 0.45553 0.41137 0.42104 +H 1.07217 3.64951 -0.12261 +H 6.67781 1.08051 0.20632 + +14 +-1396.67 +C 3.59529 -1.18912 -0.61136 +O 4.48683 -0.07715 -0.67425 +C 4.28792 0.83925 0.31208 +O 3.41612 0.79746 1.16921 +C 5.24399 1.96837 0.20046 +C 5.68932 2.71822 1.42956 +N 6.57244 1.74420 0.80478 +H 3.85061 -1.87493 -1.42397 +H 2.56092 -0.85902 -0.74977 +H 3.70902 -1.72113 0.33842 +H 5.23626 2.49355 -0.74662 +H 5.26788 2.43618 2.38766 +H 5.95894 3.76183 1.33015 +H 7.29537 2.20184 0.24765 + +18 +-1652.48 +C 2.33646 1.81332 1.98294 +O 2.56657 2.63215 0.84485 +C 3.10605 1.88933 -0.24004 +O 4.43174 1.43366 0.00702 +C 5.35842 2.52537 0.07284 +C 6.75433 1.97145 0.38163 +N 6.79187 1.32386 1.69731 +H 1.96415 2.44754 2.79231 +H 3.26141 1.33391 2.31827 +H 1.57846 1.05538 1.75995 +H 3.09096 2.51943 -1.13587 +H 2.47306 1.01798 -0.44672 +H 5.05519 3.23730 0.84816 +H 5.37856 3.03937 -0.89501 +H 7.49269 2.77889 0.35713 +H 7.02667 1.22925 -0.37595 +H 6.00209 0.67545 1.73991 +H 7.63374 0.75512 1.76718 + +16 +-1551.22 +C 1.91051 1.22115 -1.38221 +O 3.14980 0.95367 -0.72469 +C 4.02978 1.99605 -0.75064 +O 3.82633 3.07363 -1.29020 +C 5.28130 1.61167 -0.00075 +C 6.24876 2.78571 0.08441 +N 7.44593 2.41616 0.83974 +H 1.28058 0.33191 -1.29109 +H 2.07521 1.42278 -2.44525 +H 1.39591 2.05975 -0.90231 +H 5.75113 0.76989 -0.52192 +H 4.99123 1.29314 1.00727 +H 5.76923 3.64561 0.56628 +H 6.54804 3.10236 -0.92126 +H 7.19366 2.20275 1.80471 +H 8.07240 3.21997 0.88586 + +14 +-1421.71 +C 1.19895 0.45097 -0.58194 +O 2.57961 0.34783 -0.23099 +C 3.24699 1.52746 -0.28893 +O 2.78125 2.61083 -0.60223 +C 4.65249 1.27305 0.08305 +C 5.53788 2.27608 0.09451 +N 6.86898 2.19370 0.41679 +H 0.76497 -0.55206 -0.54855 +H 1.08705 0.84167 -1.59848 +H 0.66908 1.08297 0.13732 +H 4.92652 0.25994 0.34502 +H 5.22914 3.29059 -0.16036 +H 7.26335 1.25684 0.38033 +H 7.45160 2.88805 -0.04746 + +16 +-1551.14 +C 1.94090 -0.01265 0.48267 +O 3.35231 0.18730 0.56405 +C 3.80096 1.25432 -0.15905 +O 3.09986 1.97416 -0.86110 +C 5.32458 1.38703 -0.02086 +C 5.99915 0.50607 -1.06473 +N 5.73146 2.79652 -0.18776 +H 1.68893 -0.89183 1.08136 +H 1.63803 -0.20055 -0.55203 +H 1.40857 0.85064 0.89307 +H 5.61586 1.07451 0.98742 +H 5.71794 0.80239 -2.08226 +H 5.70459 -0.54219 -0.93826 +H 7.09016 0.55946 -0.98243 +H 5.23537 3.18073 -0.99603 +H 6.72395 2.84940 -0.40547 + +14 +-1396.15 +C 1.61750 -0.47181 -0.74542 +O 2.63164 0.28616 -1.40316 +C 3.73547 0.52096 -0.64331 +O 3.87567 0.14344 0.51465 +N 4.67011 1.23812 -1.37725 +C 6.06557 0.91831 -1.28965 +C 5.53438 2.18537 -0.73289 +H 0.86112 -0.74023 -1.48775 +H 1.14308 0.13242 0.03300 +H 2.02556 -1.39625 -0.32459 +H 6.56601 0.92767 -2.24789 +H 6.31712 0.10797 -0.61717 +H 5.41279 2.27927 0.33920 +H 5.65739 3.10269 -1.29034 + +16 +-1554.6 +C 1.61614 2.43437 -1.28036 +O 2.97797 2.40606 -0.85368 +C 3.42397 1.17221 -0.48718 +O 2.72759 0.16431 -0.52964 +N 4.74437 1.18654 -0.07008 +C 5.40658 -0.07053 0.21791 +C 5.58394 2.36935 -0.14850 +H 1.38629 3.45200 -1.60941 +H 0.95191 2.18123 -0.44809 +H 1.45797 1.75639 -2.12524 +H 4.69266 -0.88780 0.34665 +H 5.98966 0.03495 1.13751 +H 6.07558 -0.31228 -0.61363 +H 4.99763 3.29144 -0.15314 +H 6.17278 2.31675 -1.06918 +H 6.25570 2.39114 0.71462 + +14 +-1423.26 +C 4.31309 -1.90209 0.84781 +O 4.96160 -0.77567 0.25648 +C 4.11084 0.21107 -0.12814 +O 2.89552 0.18062 0.01034 +N 4.83544 1.22730 -0.69080 +C 4.29505 2.37524 -1.19983 +C 5.05025 3.33281 -1.74232 +H 5.07280 -2.66192 1.05055 +H 3.57410 -2.32926 0.16242 +H 3.84559 -1.61711 1.79533 +H 5.83480 1.08056 -0.71773 +H 3.21188 2.47218 -1.14415 +H 6.13008 3.25555 -1.80800 +H 4.58927 4.23150 -2.14006 + +16 +-1491.69 +C 2.58397 -0.51546 -1.30457 +O 2.62860 -0.17843 0.07461 +C 2.83218 1.22386 0.26620 +O 4.12624 1.63910 -0.17569 +N 4.23940 3.03087 -0.01978 +C 5.41774 3.39124 -0.40944 +C 5.83731 4.82589 -0.35910 +H 2.39177 -1.58823 -1.38805 +H 3.54052 -0.29869 -1.78897 +H 1.77512 0.02231 -1.80793 +H 2.74750 1.42049 1.33984 +H 2.04957 1.78720 -0.25643 +H 6.15601 2.66657 -0.79583 +H 5.04717 5.45202 0.06186 +H 6.07204 5.16124 -1.37263 +H 6.73854 4.90881 0.25389 + +17 +-1632.5 +C 0.98797 0.14009 -0.16614 +C 2.46150 0.00860 0.01149 +C 3.26467 -0.83703 -0.93675 +C 3.40901 0.66798 -0.96657 +C 4.64953 1.29720 -0.46851 +N 5.73346 1.10930 -1.14628 +N 6.80503 1.73547 -0.60777 +H 0.63364 1.06273 0.30409 +H 0.47518 -0.70285 0.30795 +H 0.69987 0.16352 -1.22220 +H 2.73721 -0.02052 1.06021 +H 2.76474 -1.30858 -1.77534 +H 4.08673 -1.41965 -0.53460 +H 2.97598 1.17675 -1.82168 +H 4.59320 1.90301 0.45455 +H 7.65732 1.31528 -0.98846 +H 6.84378 2.70531 -0.93209 + +14 +-1366.32 +C 3.16699 0.66189 1.91979 +O 2.46287 0.72522 0.68240 +N 2.96036 1.70740 -0.19050 +C 2.24692 2.98639 -0.17336 +C 3.59220 3.62467 -0.57680 +C 4.19224 2.27168 -0.14086 +O 5.27634 1.89461 0.23678 +H 2.66415 -0.07763 2.54919 +H 3.12913 1.62705 2.43467 +H 4.19811 0.32800 1.78029 +H 1.87375 3.26689 0.81667 +H 1.45032 3.05236 -0.91839 +H 3.71562 3.84145 -1.64126 +H 3.90552 4.47700 0.03026 + +14 +-1436.75 +C 2.87492 -0.93423 0.78254 +O 2.82682 -0.19068 -0.43048 +N 3.38063 1.06716 -0.20091 +C 2.67020 2.17340 0.16148 +C 3.55855 3.22503 0.24941 +C 4.84031 2.72617 -0.10400 +C 4.69244 1.38592 -0.39630 +H 2.43595 -1.91796 0.59428 +H 2.28980 -0.44283 1.56697 +H 3.90897 -1.07844 1.11291 +H 1.60360 2.11878 0.32462 +H 3.31028 4.24326 0.52185 +H 5.76471 3.28710 -0.15478 +H 5.40075 0.63861 -0.72334 + +13 +-1307.37 +C 3.02362 -0.90956 0.71929 +O 2.68166 -0.07942 -0.38270 +N 3.26430 1.16505 -0.18792 +C 2.59912 2.30437 0.13867 +C 3.55259 3.29585 0.15884 +C 4.75114 2.63917 -0.19155 +N 4.57247 1.33294 -0.41115 +H 2.49097 -1.85836 0.60655 +H 2.71402 -0.45589 1.66708 +H 4.09750 -1.12309 0.73216 +H 1.53488 2.30479 0.31659 +H 3.40656 4.34311 0.37920 +H 5.74360 3.05930 -0.30081 + +13 +-1314.2 +C 2.92294 -0.91317 0.79115 +O 2.83203 -0.17804 -0.42458 +N 3.35868 1.09548 -0.21261 +C 2.64354 2.19277 0.15679 +C 3.57114 3.20878 0.19786 +N 4.81897 2.75253 -0.15997 +C 4.64960 1.47520 -0.42821 +H 2.50615 -1.90962 0.61676 +H 2.34029 -0.43250 1.58430 +H 3.96665 -1.02811 1.10189 +H 1.58258 2.15580 0.34983 +H 3.40832 4.24736 0.45760 +H 5.40823 0.78538 -0.76993 + +15 +-1434.75 +C 2.29762 -0.62238 -0.16378 +O 3.08738 0.46150 -0.65019 +N 2.93930 1.50699 0.26903 +C 4.19128 1.92198 0.88009 +C 3.95602 3.43344 1.02447 +N 2.89321 3.79897 0.03922 +C 2.41228 2.63671 -0.29910 +H 2.39491 -1.45574 -0.86452 +H 1.24253 -0.33554 -0.10811 +H 2.65633 -0.94890 0.81769 +H 5.04168 1.73014 0.21533 +H 4.36406 1.43406 1.84316 +H 4.87255 3.99769 0.82541 +H 3.60351 3.68349 2.03178 +H 1.60896 2.48656 -1.03710 + +16 +-1547.66 +C 1.54742 -0.14112 -0.46520 +O 2.96232 -0.13024 -0.31487 +N 3.38073 1.20099 -0.16738 +C 4.66503 1.21714 -0.05447 +C 5.32501 2.52861 0.10005 +C 5.34433 3.20403 1.44906 +C 6.61218 2.63834 0.87984 +H 1.22322 -1.17527 -0.60698 +H 1.25441 0.44334 -1.34289 +H 1.06846 0.25965 0.43309 +H 5.29165 0.30893 -0.07705 +H 5.22202 3.17595 -0.76563 +H 4.88343 2.69170 2.28631 +H 5.22869 4.28151 1.47331 +H 7.36252 3.33391 0.52107 +H 7.02066 1.74857 1.34550 + +15 +-1414.84 +C 5.28995 -0.87920 -0.98126 +O 5.87212 0.35444 -0.57770 +N 4.85253 1.31252 -0.47344 +C 5.37466 2.42690 -0.08282 +C 4.47090 3.57841 0.08732 +C 3.73346 3.76392 1.38624 +N 4.91461 4.56311 1.08200 +H 6.08313 -1.62766 -1.05686 +H 4.81256 -0.77059 -1.95995 +H 4.55851 -1.21395 -0.23918 +H 6.45200 2.55877 0.11855 +H 4.02695 3.97476 -0.81821 +H 3.84772 3.00996 2.15585 +H 2.77776 4.27196 1.36926 +H 4.64906 5.50697 0.79450 + +14 +-1341.91 +C 2.73488 -0.93562 -0.06355 +O 4.03664 -0.36145 -0.08259 +N 3.90762 1.03406 -0.01648 +C 5.08700 1.55650 -0.04587 +C 5.18668 3.02134 0.00717 +C 5.14708 3.73800 1.33008 +O 6.38204 3.50655 0.64176 +H 2.83573 -2.02250 -0.12205 +H 2.15489 -0.58830 -0.92407 +H 2.22095 -0.67816 0.86754 +H 6.01659 0.96587 -0.11363 +H 4.83924 3.55211 -0.87009 +H 4.95200 3.16249 2.22665 +H 4.76563 4.75088 1.35095 + +16 +-1558.73 +C 4.32994 -0.78449 -0.99498 +O 5.52441 -0.05194 -0.75168 +N 5.17753 1.27435 -0.45646 +C 6.23592 2.01996 -0.28987 +C 7.64447 1.47395 -0.40358 +C 5.99506 3.45787 0.03034 +C 6.92018 4.40538 0.22021 +H 4.60139 -1.80391 -1.27956 +H 3.76494 -0.32916 -1.81503 +H 3.71773 -0.82058 -0.08920 +H 7.76930 0.98999 -1.37657 +H 7.80552 0.73446 0.38748 +H 8.41406 2.23910 -0.31456 +H 4.94208 3.72103 0.10629 +H 7.98664 4.22980 0.16083 +H 6.61066 5.42167 0.44668 + +14 +-1398.71 +C 1.70409 -0.55944 -0.65601 +O 3.10770 -0.43261 -0.46088 +N 3.40695 0.92726 -0.28282 +C 4.67569 1.09171 -0.09389 +C 5.74202 0.04740 -0.05948 +C 5.01387 2.48105 0.07991 +C 5.29865 3.63869 0.22383 +H 1.46867 -1.61791 -0.79422 +H 1.39449 -0.00923 -1.54988 +H 1.16464 -0.18955 0.22137 +H 5.48834 -0.71517 0.68224 +H 6.70966 0.48461 0.20152 +H 5.81980 -0.42412 -1.04322 +H 5.54040 4.66886 0.34967 + +17 +-1668.31 +C 0.98641 0.14825 -0.20583 +C 2.45839 0.07991 0.01607 +C 3.31893 -0.77835 -0.86572 +C 3.40736 0.72960 -0.97001 +C 4.60440 1.44592 -0.48722 +N 4.38468 2.49957 0.33025 +N 5.77921 1.07179 -0.84563 +H 0.58741 1.07965 0.20782 +H 0.49066 -0.68816 0.29655 +H 0.72710 0.10911 -1.26895 +H 2.70580 0.10565 1.07187 +H 2.85592 -1.31341 -1.68708 +H 4.13498 -1.31694 -0.39576 +H 2.97183 1.17451 -1.86120 +H 3.54894 2.48006 0.89722 +H 5.22078 2.79164 0.82280 +H 5.71276 0.26716 -1.47686 + +16 +-1559.34 +C 1.89557 -0.77262 -0.66642 +O 3.22411 -0.51037 -0.23076 +N 3.45905 0.86928 -0.33407 +C 4.66587 1.11435 0.05771 +C 5.21123 2.48607 0.06415 +C 6.46723 2.70908 0.47461 +C 7.09239 4.06572 0.51063 +H 1.71130 -1.84717 -0.58661 +H 1.77253 -0.47019 -1.71092 +H 1.17733 -0.24343 -0.03263 +H 5.34054 0.31062 0.40339 +H 4.55004 3.27552 -0.27405 +H 7.09534 1.88512 0.80567 +H 6.40724 4.84686 0.16615 +H 7.98024 4.08390 -0.12882 +H 7.39925 4.30724 1.53289 + +18 +-1697.32 +C 2.11086 -0.71356 -1.43965 +O 3.03807 -0.31576 -0.43661 +N 3.55250 0.94182 -0.78419 +C 4.39434 1.30868 0.12548 +C 5.11489 2.63038 0.02084 +C 4.75033 3.49423 1.22160 +C 6.61569 2.37698 -0.04431 +H 1.71556 -1.69778 -1.17451 +H 2.60977 -0.78388 -2.41122 +H 1.28085 -0.00216 -1.49163 +H 4.61613 0.67629 1.00430 +H 4.79468 3.13691 -0.89759 +H 5.04781 3.01827 2.16257 +H 3.66839 3.66009 1.26591 +H 5.24138 4.47093 1.16283 +H 6.97377 1.85954 0.85252 +H 7.16657 3.31824 -0.13841 +H 6.86559 1.74931 -0.90651 + +16 +-1558.76 +C 3.04569 -1.24984 0.07335 +O 3.93098 -0.35036 0.72957 +N 4.01200 0.82472 -0.03313 +C 4.81856 1.64763 0.55420 +C 5.13374 2.99631 0.01575 +C 4.47799 3.41064 -1.26193 +C 5.98776 3.76355 0.70869 +H 2.96803 -2.15917 0.67503 +H 3.43685 -1.51236 -0.91435 +H 2.05110 -0.80310 -0.02061 +H 5.31694 1.37416 1.50228 +H 4.75034 2.72805 -2.07361 +H 4.77860 4.41991 -1.56312 +H 3.38836 3.40852 -1.15380 +H 6.44761 3.43285 1.63498 +H 6.25275 4.75773 0.36111 + +14 +-1400.83 +C 1.15250 0.01598 -0.69285 +O 2.51555 -0.09475 -0.29995 +N 3.09407 1.18379 -0.34361 +C 4.32549 1.08466 0.01124 +C 5.01156 2.34476 0.00000 +C 5.60664 3.37547 0.00000 +C 6.32864 4.62601 0.00000 +H 0.70172 -0.97933 -0.65937 +H 1.08281 0.40075 -1.71483 +H 0.61164 0.67172 -0.00376 +H 4.85037 0.16186 0.30231 +H 5.64860 5.47363 -0.12906 +H 7.06099 4.65824 -0.81253 +H 6.86741 4.77001 0.94158 + +16 +-1551.13 +C 7.11809 2.11818 -0.02964 +O 6.16501 2.92973 -0.70576 +N 4.93924 2.82842 -0.03108 +C 4.05418 3.51798 -0.67534 +C 2.62666 3.58561 -0.19798 +C 2.32468 4.99515 0.21460 +C 1.40426 5.77152 -0.37281 +H 8.06896 2.18238 -0.56450 +H 6.78887 1.07453 -0.02040 +H 7.26341 2.47737 0.99419 +H 4.30321 4.06918 -1.59960 +H 2.48269 2.91075 0.65135 +H 1.98116 3.25601 -1.01859 +H 2.89172 5.39084 1.05602 +H 0.80536 5.42039 -1.20774 +H 1.22581 6.78330 -0.02060 + +14 +-1394.1 +C 1.55248 -0.50511 -0.80525 +O 2.86367 -0.27897 -0.30100 +N 3.15098 1.08967 -0.41246 +C 4.35433 1.29538 0.01724 +C 4.95010 2.67462 0.03392 +C 6.17728 2.72094 -0.77192 +C 7.18077 2.76342 -1.43063 +H 1.33315 -1.57342 -0.73112 +H 1.49300 -0.20478 -1.85595 +H 0.81828 0.04831 -0.21180 +H 4.98145 0.47145 0.40342 +H 5.17743 2.92391 1.07569 +H 4.21710 3.39791 -0.33774 +H 8.06857 2.80219 -2.01904 + +17 +-1567.19 +C 2.12591 -0.16282 -2.21111 +O 2.97816 -0.04517 -1.07766 +N 3.61924 1.20118 -1.13279 +C 4.34474 1.33912 -0.07368 +C 5.15832 2.58220 0.14657 +C 6.63860 2.23214 0.07554 +N 7.46150 3.40750 0.34436 +H 1.62211 -1.13196 -2.16583 +H 2.71254 -0.11237 -3.13350 +H 1.36986 0.62831 -2.20030 +H 4.40564 0.55328 0.70130 +H 4.89988 2.97842 1.13468 +H 4.89619 3.33258 -0.60761 +H 6.88733 1.82893 -0.91284 +H 6.87909 1.45463 0.80958 +H 7.28363 4.11966 -0.36430 +H 8.44632 3.15958 0.25125 + +17 +-1570.14 +C 5.89025 -0.77784 0.09531 +O 6.28419 0.41886 -0.56424 +N 5.43459 1.45495 -0.15199 +C 5.79374 2.59399 -0.67033 +C 7.00636 2.77506 -1.55347 +C 4.98862 3.83258 -0.30762 +N 5.63409 4.50341 0.82185 +H 6.14502 -0.71730 1.15690 +H 6.43351 -1.61386 -0.35221 +H 4.81674 -0.95186 -0.02579 +H 7.00092 2.03710 -2.35953 +H 7.91131 2.65435 -0.95134 +H 7.01018 3.77278 -2.00022 +H 3.96986 3.53780 -0.03652 +H 4.93736 4.50357 -1.16953 +H 5.67651 3.84247 1.60055 +H 5.03516 5.26419 1.13908 + +13 +-1305.65 +C 1.73289 -0.71797 -0.22953 +O 3.13776 -0.51046 -0.13132 +N 3.38658 0.87033 -0.17618 +C 4.65809 1.10623 -0.09609 +C 5.76316 0.10672 0.03184 +C 4.97535 2.51421 -0.12805 +N 5.27186 3.63820 -0.15018 +H 1.53927 -1.79329 -0.19669 +H 1.35670 -0.31992 -1.17723 +H 1.22001 -0.24055 0.61127 +H 5.71037 -0.60734 -0.79375 +H 5.65690 -0.43154 0.97728 +H 6.73966 0.59783 0.01144 + +15 +-1437.73 +C 1.81819 -0.71472 0.21094 +O 3.15127 -0.39571 -0.17116 +N 3.34405 0.98366 0.00842 +C 4.55643 1.27884 -0.32893 +C 5.06405 2.66092 -0.25145 +C 6.31762 2.92928 -0.62845 +N 6.93071 4.15543 -0.60628 +H 1.66748 -1.78832 0.07365 +H 1.10426 -0.17458 -0.41830 +H 1.65630 -0.46728 1.26449 +H 5.26254 0.51005 -0.69129 +H 4.38440 3.41655 0.12213 +H 6.97823 2.14322 -0.99056 +H 6.29571 4.94794 -0.53184 +H 7.64005 4.28418 -1.32549 + +18 +-1759.68 +C 1.07940 0.26412 -0.25234 +C 2.53033 -0.01481 -0.06431 +C 3.22973 -1.01711 -0.93715 +C 3.53712 0.45296 -1.08847 +N 4.83174 0.95579 -0.59841 +C 5.83437 0.90031 -1.65858 +C 5.21248 2.20644 -1.24540 +H 0.83272 1.25552 0.14005 +H 0.48105 -0.47494 0.28961 +H 0.78554 0.23225 -1.30660 +H 2.81380 0.02592 0.98166 +H 2.67220 -1.49810 -1.73178 +H 3.97865 -1.65162 -0.47680 +H 3.12921 0.92806 -1.97992 +H 5.55887 0.46826 -2.61253 +H 6.84531 0.69036 -1.33181 +H 5.80519 2.88263 -0.64189 +H 4.51482 2.68872 -1.91777 + +17 +-1566.56 +C 3.78894 -0.73105 1.22440 +O 4.30203 0.14275 0.22561 +N 4.64311 1.35971 0.83535 +C 5.13934 2.14898 -0.06464 +C 5.63608 3.54614 0.26707 +C 4.94442 4.14534 1.48493 +N 7.08815 3.47083 0.47202 +H 3.49895 -1.67008 0.74624 +H 2.90705 -0.28971 1.69919 +H 4.55763 -0.93932 1.97502 +H 5.26839 1.81944 -1.11234 +H 5.43681 4.17401 -0.60795 +H 5.14166 3.56521 2.39400 +H 3.85846 4.16913 1.33978 +H 5.28245 5.17238 1.66163 +H 7.27108 2.83824 1.25409 +H 7.43398 4.38155 0.77155 + +13 +-1302.65 +C 1.79384 -0.64672 0.77825 +O 3.06810 -0.30611 0.24313 +N 3.27332 1.06936 0.42397 +C 4.44369 1.37399 -0.03446 +C 4.94237 2.78518 0.00862 +C 6.19278 2.84203 0.76453 +N 7.19549 2.88867 1.34596 +H 1.63621 -1.71943 0.63930 +H 1.00435 -0.10233 0.25112 +H 1.75958 -0.42025 1.84835 +H 5.10546 0.61458 -0.49011 +H 4.18504 3.43607 0.45692 +H 5.10904 3.11206 -1.02274 + +15 +-1423.76 +C 2.17371 0.10971 -1.21997 +O 2.36050 0.57056 0.12027 +N 2.88616 1.87454 0.05364 +C 2.02893 2.95438 0.13391 +C 0.69379 2.96271 0.22781 +C 4.26157 1.91483 0.14464 +N 5.08791 0.92753 0.25856 +H 1.67697 -0.86365 -1.17437 +H 3.13719 -0.01857 -1.72282 +H 1.53727 0.79268 -1.79225 +H 2.55825 3.90491 0.12178 +H 0.12346 2.04015 0.26060 +H 0.14641 3.89700 0.28912 +H 4.66748 2.94132 0.10793 +H 4.51842 0.07347 0.30760 + +17 +-1565.82 +C 3.55891 1.11614 -0.49166 +O 3.35762 1.82532 -1.71465 +N 3.47405 3.19678 -1.41677 +C 2.18228 3.86573 -1.41887 +C 4.59880 3.77399 -1.98674 +C 4.77071 5.27352 -1.94913 +N 5.53728 3.08031 -2.55653 +H 3.70275 0.05918 -0.73250 +H 2.67441 1.21253 0.14520 +H 4.44765 1.47417 0.03748 +H 1.44224 3.27384 -0.87021 +H 1.82246 4.00474 -2.44311 +H 2.24556 4.84222 -0.92954 +H 4.61113 5.63712 -0.93019 +H 4.04419 5.74118 -2.61951 +H 5.77788 5.55365 -2.26958 +H 5.22367 2.10285 -2.50107 + +16 +-1498.27 +C 6.14142 0.35974 0.37032 +O 5.87225 1.61376 -0.24668 +N 4.52072 1.92690 -0.04474 +C 4.28968 3.10212 -0.53516 +C 2.93290 3.74914 -0.43542 +C 1.80828 2.74848 -0.22851 +O 1.88843 2.16126 1.06520 +H 7.19723 0.11987 0.22054 +H 5.53138 -0.42593 -0.08593 +H 5.94148 0.41677 1.44493 +H 5.09382 3.70627 -0.99262 +H 2.76972 4.30582 -1.36442 +H 2.97877 4.46824 0.38955 +H 1.82892 1.94984 -0.97745 +H 0.84133 3.25579 -0.29821 +H 2.75474 1.70466 1.09710 + +16 +-1499.69 +C 1.60497 -0.38472 0.42462 +O 3.00730 -0.29751 0.20205 +N 3.36256 1.05624 0.13207 +C 4.63529 1.20247 -0.09565 +C 5.62442 0.06866 -0.21567 +C 5.18799 2.61785 -0.12162 +O 5.60488 2.99120 1.18087 +H 1.32655 -1.44069 0.46495 +H 1.06029 0.09246 -0.39562 +H 1.34301 0.08657 1.37660 +H 5.17602 -0.80554 -0.69306 +H 5.97775 -0.20089 0.78312 +H 6.47944 0.38131 -0.82094 +H 4.42066 3.31827 -0.46513 +H 6.04364 2.67660 -0.79934 +H 4.80837 2.94831 1.74205 + +14 +-1371.98 +C 5.76545 -0.39505 1.02759 +O 6.22503 0.93429 0.81099 +N 5.12836 1.73357 0.45640 +C 5.50357 2.95638 0.22388 +C 6.91413 3.47045 0.29992 +C 4.42115 3.92289 -0.19602 +O 4.67252 5.07986 -0.49328 +H 4.99606 -0.41060 1.80597 +H 6.61171 -1.00402 1.35636 +H 5.36969 -0.81242 0.09659 +H 7.37997 3.14730 1.23507 +H 6.94884 4.56157 0.26713 +H 7.48509 3.07325 -0.54393 +H 3.40705 3.49377 -0.20925 + +16 +-1498.75 +C 1.81116 -0.61222 0.38520 +O 3.15537 -0.27575 0.05796 +N 3.29570 1.11899 0.13274 +C 4.54628 1.41390 -0.03125 +C 5.00737 2.86011 -0.02464 +C 5.32385 3.30390 -1.44090 +O 4.02713 3.72353 0.52799 +H 1.68891 -1.69225 0.27206 +H 1.11506 -0.10490 -0.28978 +H 1.59873 -0.33906 1.42285 +H 5.31587 0.64223 -0.21062 +H 5.90672 2.92242 0.59526 +H 4.42598 3.27895 -2.07009 +H 6.08086 2.66115 -1.90258 +H 5.68761 4.33709 -1.44780 +H 3.16505 3.29327 0.35919 + +14 +-1373.04 +C 2.26501 -0.65855 1.05930 +O 3.48715 -0.25848 0.44934 +N 3.59431 1.13724 0.53832 +C 4.70990 1.49725 -0.00394 +C 5.10264 2.94621 -0.05802 +C 4.13617 3.94895 0.49610 +O 6.18751 3.23036 -0.55108 +H 2.18055 -1.74583 0.98390 +H 1.41593 -0.20139 0.54201 +H 2.26004 -0.37620 2.11655 +H 5.43538 0.79819 -0.45225 +H 3.19045 3.89571 -0.04895 +H 4.54978 4.95441 0.37621 +H 3.97590 3.76357 1.56104 + +14 +-1364.25 +C 4.30068 2.79826 -2.43214 +O 4.30883 3.51484 -1.20279 +N 4.03411 2.61564 -0.16242 +C 3.89982 3.28472 0.93515 +C 3.62616 2.57849 2.22510 +C 2.36533 3.03080 2.89677 +O 1.72944 4.02949 2.57609 +H 4.61326 3.47679 -3.23040 +H 3.28978 2.43889 -2.64838 +H 4.99951 1.95683 -2.39137 +H 4.00151 4.38457 0.96855 +H 4.45792 2.77034 2.90950 +H 3.55377 1.50075 2.04990 +H 2.05211 2.42448 3.76394 + +18 +-1755.67 +C 0.73874 0.34866 -0.60477 +C 2.13185 0.15804 -0.04591 +C 3.00951 -0.88481 -0.71773 +C 3.26351 0.56536 -0.97770 +N 2.39094 0.46576 1.39087 +C 1.23571 0.49851 2.27536 +C 2.11729 -0.71158 2.22069 +H 0.72185 0.24850 -1.69591 +H 0.35625 1.34525 -0.36261 +H 0.05459 -0.40643 -0.20545 +H 2.58556 -1.47911 -1.51859 +H 3.73724 -1.41909 -0.11701 +H 4.15049 1.01218 -0.54076 +H 3.01826 0.96076 -1.95623 +H 0.23010 0.41957 1.88739 +H 1.32791 1.15375 3.13411 +H 2.81150 -0.87725 3.03468 +H 1.72552 -1.60584 1.75328 + +14 +-1366.32 +C 1.93760 -0.25216 -0.59968 +O 2.32296 0.61399 0.46781 +N 2.88055 1.79585 -0.07753 +C 2.08739 2.91779 -0.07731 +C 0.79418 2.95548 0.26266 +C 4.24780 1.80156 -0.24611 +O 4.94130 2.74673 -0.60823 +H 2.82297 -0.62974 -1.11976 +H 1.27492 0.25981 -1.30526 +H 1.39772 -1.10101 -0.17052 +H 2.59316 3.83237 -0.38262 +H 0.25280 2.07213 0.58447 +H 0.24794 3.89320 0.23657 +H 4.69482 0.81709 -0.02719 + +16 +-1512.15 +C 2.46665 4.34462 0.17919 +O 3.33021 3.27668 -0.20984 +N 3.77854 3.52140 -1.53498 +C 3.10138 2.64442 -2.47023 +C 5.14931 3.69490 -1.66892 +C 5.88298 4.16197 -0.43671 +O 5.74968 3.51537 -2.72914 +H 3.03199 5.27591 0.27930 +H 2.03041 4.09383 1.14997 +H 1.65455 4.47430 -0.54357 +H 3.38910 1.60924 -2.26168 +H 3.38968 2.89475 -3.49484 +H 2.01999 2.75555 -2.35628 +H 5.91922 3.35777 0.30254 +H 5.40067 5.04601 -0.01378 +H 6.90787 4.43256 -0.70743 + +17 +-1557.08 +C 1.47009 -0.07568 0.01687 +O 2.12506 0.92919 0.79045 +N 2.71565 1.82218 -0.11834 +C 2.01223 3.09385 -0.18258 +C 4.09228 1.80750 -0.04425 +N 4.88769 2.75526 -0.40749 +C 6.29515 2.43355 -0.19693 +H 1.04904 -0.81377 0.70559 +H 2.18051 -0.58302 -0.64408 +H 0.65268 0.36111 -0.56591 +H 0.93660 2.93014 -0.30101 +H 2.35312 3.68135 -1.04088 +H 2.17519 3.67384 0.73153 +H 4.47461 0.85282 0.36387 +H 6.88990 3.34740 -0.30167 +H 6.64680 1.71628 -0.94481 +H 6.48137 2.03607 0.80771 + +16 +-1499.73 +C 4.02496 -1.83228 -0.48002 +O 5.06667 -1.01333 0.03696 +N 5.21295 0.10032 -0.80362 +C 6.14122 0.89094 -0.36776 +C 6.99279 0.68261 0.84975 +O 6.48710 2.03590 -1.01695 +C 5.74675 2.33712 -2.20423 +H 3.85611 -2.65765 0.21650 +H 4.31702 -2.24273 -1.45126 +H 3.09813 -1.25783 -0.57583 +H 6.38199 0.34187 1.68970 +H 7.47809 1.61778 1.14408 +H 7.76204 -0.06163 0.62696 +H 6.08800 3.30732 -2.57602 +H 4.67701 2.40957 -1.98549 +H 5.94033 1.58357 -2.97363 + +15 +-1408.57 +C 2.39968 0.63124 0.67547 +O 3.03222 1.86867 0.37326 +N 4.27676 1.90020 1.02130 +C 4.85321 3.02850 0.76224 +N 6.08918 3.49923 1.18015 +C 6.53250 3.08786 2.52208 +C 7.16470 2.50216 1.30682 +H 1.44574 0.59117 0.14305 +H 2.20766 0.55803 1.75035 +H 3.02296 -0.20577 0.34526 +H 4.35985 3.78340 0.12373 +H 5.82511 2.49716 3.08789 +H 7.04965 3.87560 3.05121 +H 8.12394 2.87935 0.98367 +H 6.90546 1.49527 1.00837 + +17 +-1563.15 +C 2.10672 -0.61626 0.62030 +O 3.47871 -0.25992 0.50964 +N 3.57343 1.14036 0.53342 +C 4.81552 1.47650 0.42343 +N 5.32617 2.75701 0.40416 +C 4.41234 3.88480 0.29148 +C 6.68573 2.98725 -0.05527 +H 2.03153 -1.70678 0.61838 +H 1.54379 -0.22257 -0.23172 +H 1.68880 -0.23558 1.55749 +H 5.60354 0.70530 0.33033 +H 3.56108 3.77379 0.97167 +H 4.03548 3.96987 -0.73302 +H 4.91221 4.82317 0.55466 +H 7.36978 2.23515 0.35215 +H 7.05102 3.96755 0.26819 +H 6.73050 2.94282 -1.14832 + +15 +-1431.74 +C 1.32158 -0.17872 -0.54012 +O 2.73606 -0.20381 -0.39159 +N 3.18613 1.11392 -0.21612 +C 4.47065 1.09685 -0.07493 +N 5.23635 2.20892 0.11320 +C 6.59130 2.29981 0.27147 +C 7.29872 3.41792 0.44907 +H 0.97243 -1.20246 -0.69748 +H 1.04111 0.42668 -1.40749 +H 0.85327 0.21869 0.36544 +H 5.05047 0.15620 -0.09823 +H 4.71883 3.08086 0.13453 +H 7.10204 1.33927 0.24281 +H 6.82819 4.39530 0.48315 +H 8.37693 3.37642 0.56491 + +15 +-1424.56 +C 2.45829 -0.77762 0.29691 +O 3.23651 0.01914 -0.59202 +N 3.37243 1.27975 0.00885 +C 4.60776 1.85349 -0.21461 +N 5.63806 1.13207 -0.54921 +C 4.84826 3.31820 -0.09101 +C 3.96807 4.17592 0.43833 +H 2.37833 -1.78214 -0.12755 +H 1.45092 -0.36126 0.39795 +H 2.94134 -0.85054 1.27658 +H 2.58679 1.89504 -0.18509 +H 5.28106 0.16841 -0.59856 +H 5.81557 3.65836 -0.44885 +H 3.01092 3.86988 0.84181 +H 4.21722 5.23071 0.50497 + +13 +-1264.86 +C 2.03794 0.44780 -1.50359 +O 2.69616 1.65616 -1.12862 +N 3.27432 1.42499 0.12634 +C 4.61635 1.67365 0.14658 +N 5.45450 1.69499 -0.82546 +C 5.24509 1.94888 1.40958 +C 5.77195 2.18214 2.46385 +H 1.62193 0.58385 -2.50558 +H 1.21852 0.22914 -0.81141 +H 2.74652 -0.38663 -1.53223 +H 2.75287 1.83770 0.89588 +H 4.90812 1.50486 -1.67247 +H 6.26024 2.39139 3.38746 + +14 +-1350.24 +C 1.34869 -0.49950 0.15759 +O 2.75810 -0.30125 0.15788 +N 3.01057 1.06227 -0.05909 +C 4.28657 1.24572 -0.09884 +O 4.90752 2.44329 -0.30664 +C 4.08360 3.55916 -0.45502 +C 4.45201 4.61010 -1.18899 +H 1.14983 -1.56634 0.29001 +H 0.91904 -0.17603 -0.79465 +H 0.89035 0.05058 0.98565 +H 5.04155 0.45086 0.02203 +H 3.15030 3.50560 0.09193 +H 5.40273 4.62221 -1.71118 +H 3.80386 5.47431 -1.28467 + +20 +-1901.58 +C 1.00728 0.03605 -0.04802 +C 2.49404 -0.07087 -0.06361 +C 3.19115 -0.77672 -1.19674 +C 3.29900 0.71960 -1.06586 +N 4.53943 1.42186 -0.66466 +C 5.53275 0.63250 0.06277 +C 5.17573 2.07280 -1.81328 +H 0.69913 0.90344 0.54400 +H 0.57078 -0.85908 0.40587 +H 0.58966 0.14476 -1.05439 +H 2.88691 -0.19956 0.93691 +H 2.59266 -1.16367 -2.01426 +H 4.03545 -1.40742 -0.95116 +H 2.69688 1.29903 -1.76796 +H 5.10796 0.18680 0.96734 +H 6.35547 1.27330 0.40073 +H 5.96001 -0.16650 -0.55319 +H 4.47751 2.76167 -2.30184 +H 5.51466 1.34275 -2.55704 +H 6.03528 2.67403 -1.49635 + +14 +-1370.39 +C 8.02268 1.16611 -2.64154 +O 7.70965 0.37689 -1.49659 +N 6.47710 0.82710 -0.98056 +C 5.43223 -0.04115 -0.86497 +O 4.47201 0.22185 -0.14478 +C 5.48785 -1.28083 -1.68522 +C 4.45645 -2.13419 -1.70102 +H 7.25785 1.04003 -3.41506 +H 8.98297 0.82768 -3.03994 +H 8.11055 2.22119 -2.36422 +H 6.53074 1.52984 -0.25177 +H 6.37976 -1.48097 -2.26303 +H 3.55420 -1.94815 -1.12382 +H 4.49411 -3.04155 -2.29441 + +12 +-1207.59 +C 1.87334 -0.07769 -1.28556 +O 2.44281 0.29555 -0.03353 +N 3.19063 1.48097 -0.22371 +C 4.54874 1.40180 -0.04512 +O 5.23217 2.39584 0.17665 +C 5.19129 0.11223 -0.17581 +C 5.72822 -0.95827 -0.29158 +H 1.29305 -0.99246 -1.13854 +H 2.65852 -0.27634 -2.02183 +H 1.20395 0.70839 -1.64871 +H 2.76945 2.32720 0.14138 +H 6.20520 -1.90406 -0.39313 + +16 +-1583.81 +N 1.42529 -0.38376 -0.35354 +C 2.78312 0.00407 0.02807 +C 3.69797 -1.05861 0.58488 +C 3.97382 -0.46265 -0.75803 +O 4.92594 0.62785 -0.82681 +C 4.22630 1.83775 -0.49113 +C 3.05240 1.43352 0.40352 +H 1.04254 0.25286 -1.05110 +H 0.79905 -0.34272 0.44917 +H 3.34312 -2.08172 0.61213 +H 4.36565 -0.80569 1.39994 +H 3.81852 -1.07305 -1.63910 +H 4.90504 2.53496 0.00773 +H 3.87203 2.28974 -1.42367 +H 3.33780 1.49689 1.46038 +H 2.19736 2.09966 0.24909 + +16 +-1585.49 +N 1.54815 -0.27844 -0.51602 +C 2.84947 0.03450 0.08791 +C 3.63672 -1.12004 0.65601 +C 4.09554 -0.40419 -0.58342 +C 5.06455 0.72143 -0.50573 +O 4.32244 1.88103 -0.08574 +C 3.12430 1.43452 0.57890 +H 1.22062 0.49583 -1.09747 +H 0.83863 -0.41517 0.20537 +H 3.24204 -2.12352 0.53615 +H 4.18351 -0.96989 1.57838 +H 4.04390 -0.89130 -1.54512 +H 5.85497 0.52774 0.22700 +H 5.52606 0.93789 -1.47235 +H 3.29260 1.45723 1.65995 +H 2.32176 2.13504 0.33189 + +16 +-1567.55 +N 1.08607 -0.14788 -0.04908 +C 2.50130 0.12837 0.00246 +C 3.33061 -0.61238 -1.08390 +C 4.42069 -0.27147 0.01073 +C 3.28873 -0.77127 0.99646 +O 4.48420 1.18215 0.12672 +C 3.08323 1.53327 0.11405 +H 0.56762 0.19970 0.75693 +H 0.84912 -1.13626 -0.12833 +H 3.44361 -0.10153 -2.04430 +H 3.12649 -1.67447 -1.25819 +H 5.38569 -0.77601 -0.00788 +H 3.08079 -1.84682 0.99910 +H 3.36064 -0.41179 2.02663 +H 2.86788 2.16279 -0.75328 +H 2.82147 2.03711 1.04802 + +16 +-1576.92 +N 1.08433 -0.00020 0.00675 +C 2.55194 -0.00098 0.07327 +C 3.18404 -0.96161 -0.98255 +C 4.68824 -0.75203 -0.84612 +C 4.68565 0.78237 -0.83256 +C 3.18036 0.98846 -0.95991 +O 2.76644 0.02386 -2.02818 +H 0.63480 0.71649 0.57150 +H 0.64925 -0.88857 0.24329 +H 2.96862 -0.02279 1.08346 +H 2.76479 -1.95876 -1.11775 +H 5.09058 -1.17556 0.07883 +H 5.24149 -1.15092 -1.70157 +H 5.23224 1.19768 -1.68371 +H 5.09106 1.19137 0.09769 +H 2.75605 1.98619 -1.07323 + +16 +-1580.26 +N 0.77190 0.03191 -0.07595 +C 2.20885 0.00594 0.18998 +C 3.10762 -0.90222 -0.60858 +C 2.68991 -1.46162 -1.93218 +C 2.93346 -0.31225 -2.90640 +O 2.80759 0.89826 -2.13741 +C 3.20364 0.58607 -0.77673 +H 0.39310 0.96093 0.09935 +H 0.27544 -0.60909 0.53848 +H 2.46369 0.12843 1.24150 +H 3.92304 -1.42300 -0.13086 +H 3.25995 -2.35173 -2.21502 +H 1.62883 -1.73727 -1.92220 +H 3.95355 -0.34875 -3.30490 +H 2.22565 -0.30814 -3.73970 +H 4.06969 1.09730 -0.37348 + +16 +-1574.53 +N 1.05745 -0.01335 -0.02973 +C 2.51977 0.01115 0.03867 +C 3.14824 1.04244 -0.95847 +C 2.71103 0.05201 -2.09541 +C 3.22171 -0.95143 -0.99729 +O 4.64787 -0.69494 -0.86418 +C 4.66037 0.74965 -0.82901 +H 0.61465 0.74230 0.49227 +H 0.64955 -0.87542 0.33290 +H 2.92056 0.00106 1.05685 +H 2.79938 2.07333 -0.97728 +H 3.30070 0.08923 -3.01738 +H 1.65317 0.01767 -2.37263 +H 2.94845 -2.00428 -1.04917 +H 5.23800 1.13628 -1.67367 +H 5.07662 1.09520 0.12181 + +16 +-1582.46 +N 0.75918 0.02000 0.08881 +C 2.21428 0.02183 0.17826 +C 3.04410 -0.84221 -0.72836 +C 2.56066 -1.41007 -2.01930 +O 2.70578 -0.36256 -2.99410 +C 2.57514 0.88772 -2.29574 +C 3.05332 0.63611 -0.90621 +H 0.37016 0.88526 0.46365 +H 0.36073 -0.73258 0.65036 +H 2.59212 0.14119 1.19280 +H 3.93573 -1.31985 -0.34976 +H 3.16280 -2.26486 -2.34097 +H 1.51039 -1.71680 -1.97797 +H 3.18749 1.63416 -2.80995 +H 1.52897 1.20861 -2.32993 +H 3.95127 1.17889 -0.65027 + +14 +-1411.07 +N 1.01493 -0.28075 -0.18534 +C 2.39637 0.06051 0.19602 +C 3.49302 -0.74425 -0.63555 +O 4.36101 0.47537 -0.27054 +C 3.06329 1.14213 -0.76703 +C 2.90678 0.69981 -2.18068 +C 3.20365 -0.60370 -2.09018 +H 0.32740 0.40330 0.12772 +H 0.70439 -1.18114 0.17753 +H 2.57359 0.17332 1.27033 +H 3.88950 -1.68295 -0.24922 +H 3.00538 2.20192 -0.52018 +H 2.62254 1.28261 -3.03894 +H 3.22429 -1.35964 -2.85476 + +19 +-1787.96 +C 1.03218 0.03572 -0.09423 +C 2.52379 0.04613 -0.08776 +C 3.29017 -0.64439 -1.17997 +C 3.32743 0.86820 -1.07734 +N 2.59843 1.64105 -2.11271 +C 4.60861 1.52192 -0.56678 +N 5.40754 1.94416 -1.72068 +H 0.64717 0.94008 0.38767 +H 0.66372 -0.82927 0.46651 +H 0.61472 -0.02060 -1.10444 +H 2.90523 -0.03252 0.92484 +H 2.73264 -1.10069 -1.98982 +H 4.17338 -1.20662 -0.89750 +H 2.41909 1.05764 -2.92690 +H 3.24977 2.35730 -2.45569 +H 5.19071 0.83522 0.05741 +H 4.35402 2.39844 0.03844 +H 5.66269 1.11361 -2.25357 +H 6.28047 2.34441 -1.38188 + +14 +-1442.99 +N 1.05114 0.02113 0.77690 +C 2.37916 -0.00873 0.14894 +C 2.60472 0.71725 -1.15265 +O 3.97573 1.14079 -1.49275 +C 4.63551 -0.05067 -1.78361 +C 3.90878 -1.15148 -1.58167 +C 2.56703 -0.80918 -1.11619 +H 0.94341 0.87033 1.33217 +H 0.95271 -0.75474 1.43178 +H 3.20454 0.00336 0.85815 +H 1.77856 1.24192 -1.61605 +H 5.65164 0.05565 -2.11896 +H 4.24891 -2.16420 -1.74290 +H 1.72446 -1.30082 -1.58334 + +14 +-1372.75 +N 0.85862 -0.05268 -0.34321 +C 2.25109 0.00454 0.12690 +C 3.31894 -0.83769 -0.52597 +O 3.03583 -1.43671 -1.80998 +C 2.86566 -0.36574 -2.75278 +O 3.04136 0.90825 -2.11020 +C 3.32239 0.65041 -0.71626 +H 0.35941 0.80266 -0.10423 +H 0.35931 -0.82539 0.09467 +H 2.34724 0.14165 1.20171 +H 4.08274 -1.28233 0.09805 +H 3.61506 -0.46847 -3.54304 +H 1.86271 -0.41852 -3.18516 +H 4.08830 1.23455 -0.22416 + +13 +-1296.11 +N 0.97639 -0.00839 0.68058 +C 2.36445 -0.02839 0.20006 +C 2.74206 0.75020 -1.03030 +O 4.13394 1.11481 -1.20030 +N 4.85377 -0.08858 -1.49559 +C 4.05193 -1.09933 -1.42803 +C 2.67789 -0.74192 -1.08806 +H 0.79797 0.84561 1.21138 +H 0.81085 -0.77565 1.33292 +H 3.11356 -0.06888 0.98881 +H 1.98859 1.32598 -1.55038 +H 4.34733 -2.14292 -1.60776 +H 1.87949 -1.18972 -1.66210 + +16 +-1565.74 +N 0.99572 -0.02393 -0.09541 +C 2.45288 -0.09984 -0.04577 +C 3.17643 -0.79426 -1.15565 +C 3.26933 0.70839 -1.03079 +C 4.54266 1.43010 -0.61446 +C 5.92526 1.03786 -1.07619 +O 5.21428 2.11601 -1.68718 +H 0.65401 0.77166 0.44317 +H 0.57357 -0.85295 0.32184 +H 2.86810 -0.22091 0.95257 +H 2.60014 -1.19026 -1.98425 +H 4.04139 -1.39210 -0.89622 +H 2.68707 1.26664 -1.76595 +H 4.47953 1.97568 0.32320 +H 6.04590 0.13010 -1.65285 +H 6.76691 1.28772 -0.44322 + +16 +-1565.16 +N 0.87026 -0.09963 -0.73592 +C 2.22601 -0.01518 -0.14814 +C 3.31987 -0.69929 -0.94544 +C 3.23326 0.79490 -0.93891 +C 2.28688 -0.00631 1.39973 +C 1.73123 1.12332 2.23297 +O 1.01988 -0.10887 2.07870 +H 0.30898 0.67455 -0.38199 +H 0.40978 -0.92994 -0.35946 +H 3.04284 -1.21814 -1.85645 +H 4.13702 -1.16410 -0.40799 +H 3.99263 1.34448 -0.39451 +H 2.90038 1.28650 -1.84687 +H 3.11305 -0.55900 1.83897 +H 1.34285 1.99631 1.72516 +H 2.18607 1.32182 3.19494 + +18 +-1718.54 +N 0.67253 -0.39743 -0.02422 +C 2.08888 -0.65233 -0.25130 +C 2.63816 -0.52001 -1.64269 +C 2.97449 0.51433 -0.60033 +C 4.37422 0.60849 -0.06100 +C 4.41166 1.23570 1.32931 +O 3.91356 0.32644 2.30611 +H 0.48133 -0.16288 0.94898 +H 0.11818 -1.22976 -0.22750 +H 2.51636 -1.44900 0.35606 +H 1.96177 -0.23304 -2.43893 +H 3.40615 -1.22107 -1.95020 +H 2.51925 1.49162 -0.71936 +H 4.96072 1.23069 -0.74882 +H 4.84027 -0.38486 -0.03231 +H 3.82467 2.15709 1.37906 +H 5.44430 1.47122 1.60229 +H 2.96930 0.19950 2.11307 + +15 +-1430.45 +N 0.96077 0.03895 -0.25318 +C 2.40122 -0.00766 -0.01096 +C 3.26235 -0.80240 -0.94548 +C 3.33288 0.70424 -0.96107 +C 4.51271 1.40361 -0.41839 +N 5.66710 1.14766 -0.93489 +O 6.63599 1.91562 -0.27799 +H 0.52701 0.80861 0.25619 +H 0.51021 -0.81161 0.08508 +H 2.68411 -0.03869 1.03977 +H 2.79984 -1.28784 -1.79695 +H 4.10058 -1.34982 -0.52949 +H 2.88781 1.19757 -1.81923 +H 4.36046 2.12450 0.40357 +H 7.45435 1.65749 -0.74227 + +15 +-1486.42 +N 0.91283 -0.01447 -0.37543 +C 2.31975 0.03321 0.02071 +C 3.29798 -0.81417 -0.73896 +C 3.33169 0.68688 -0.89013 +C 4.38377 1.56383 -0.31754 +N 5.22521 1.03306 0.61405 +O 4.48183 2.73154 -0.66787 +H 0.44748 0.86891 -0.16287 +H 0.40854 -0.73146 0.14592 +H 2.48375 0.13524 1.09155 +H 2.93286 -1.38698 -1.58577 +H 4.07225 -1.32713 -0.18557 +H 2.95835 1.06462 -1.83895 +H 5.16858 0.08463 0.94770 +H 5.93454 1.64363 0.99667 + +14 +-1412.24 +N 0.94752 -0.00799 -0.33305 +C 2.36139 0.04016 0.03158 +C 3.31902 -0.81728 -0.74541 +C 3.35324 0.68252 -0.90961 +C 4.41058 1.57796 -0.37590 +O 5.21331 1.05527 0.57904 +O 4.52574 2.72541 -0.77596 +H 0.48134 0.87470 -0.11694 +H 0.44999 -0.72466 0.19607 +H 2.54708 0.15263 1.09778 +H 2.92808 -1.39470 -1.57909 +H 4.09862 -1.34196 -0.21156 +H 2.95559 1.05001 -1.85357 +H 5.00636 0.13622 0.81465 + +17 +-1591.64 +N 1.07731 0.13829 -0.35514 +C 2.52839 0.03289 -0.13583 +C 3.35196 -0.72581 -1.13220 +C 3.46721 0.78016 -1.07128 +N 2.84051 1.55952 -2.18262 +C 4.72496 1.38833 -0.48057 +O 5.49877 1.96122 -1.53172 +H 0.70780 0.94882 0.14348 +H 0.59973 -0.67263 0.03907 +H 2.82774 -0.04885 0.90665 +H 2.84920 -1.17631 -1.98002 +H 4.17697 -1.32208 -0.75955 +H 1.82611 1.42734 -2.08797 +H 3.06490 1.10441 -3.06923 +H 5.34089 0.65027 0.04237 +H 4.46399 2.18570 0.22282 +H 4.82680 2.37332 -2.11139 + +17 +-1659.62 +C 0.88555 0.15918 -0.16030 +C 2.31881 -0.21287 0.00426 +C 3.01645 -1.02486 -1.05067 +C 3.37511 0.42505 -0.86077 +N 4.65065 0.82641 -0.27354 +C 5.78166 0.86077 -1.03643 +N 6.01753 0.27346 -2.15450 +H 0.65312 1.03840 0.44965 +H 0.24238 -0.66352 0.16933 +H 0.63485 0.39121 -1.20098 +H 2.56019 -0.43069 1.03812 +H 2.47069 -1.29566 -1.94734 +H 3.72794 -1.77463 -0.72393 +H 3.03759 1.12122 -1.62576 +H 4.61808 1.50379 0.48346 +H 6.56985 1.48509 -0.58307 +H 5.19843 -0.28063 -2.41439 + +21 +-2044.71 +C 2.99548 -0.85050 -1.06957 +C 2.52472 -0.00382 0.10478 +C 3.10404 1.42318 0.10482 +C 2.49521 2.21969 1.26384 +C 4.61010 1.41147 0.22484 +C 5.47065 1.54131 -1.00748 +C 5.40763 2.66838 -0.01974 +H 2.48332 -1.81886 -1.06240 +H 4.07096 -1.04744 -1.01568 +H 2.77864 -0.35911 -2.02340 +H 2.78560 -0.51835 1.03742 +H 1.42996 0.05258 0.06868 +H 2.81130 1.91838 -0.83048 +H 2.76782 1.78381 2.23133 +H 1.40270 2.24099 1.19311 +H 2.85019 3.25573 1.25685 +H 4.95803 0.76049 1.02076 +H 4.99063 1.68706 -1.96953 +H 6.38070 0.95454 -1.05390 +H 6.27524 2.84468 0.60650 +H 4.88502 3.57163 -0.31250 + +15 +-1476.05 +N 0.87879 -0.00644 -0.23654 +C 2.30369 -0.25222 -0.02640 +C 3.11151 -0.84981 -1.13772 +C 3.31518 0.59312 -0.76496 +N 4.52001 1.01837 -0.13664 +C 4.56904 1.97682 0.83478 +O 5.61018 2.36044 1.34897 +H 0.52813 0.68925 0.42214 +H 0.33809 -0.85371 -0.06077 +H 2.56593 -0.56871 0.98151 +H 2.61828 -1.05991 -2.07976 +H 3.87765 -1.56815 -0.87177 +H 2.92862 1.32620 -1.47022 +H 5.41374 0.65488 -0.44577 +H 3.57858 2.36997 1.11643 + +16 +-1568.34 +N 0.38976 1.08047 -0.77497 +C 1.05018 -0.17858 -0.42137 +C 1.67376 -0.99513 -1.51260 +C 2.55223 -0.29069 -0.51452 +O 3.16542 -1.11321 0.50004 +C 4.39953 -1.57393 0.11948 +C 5.15367 -2.31291 0.93318 +H 0.37654 1.70992 0.02835 +H -0.58787 0.91430 -1.01467 +H 0.57505 -0.72890 0.38833 +H 1.65724 -0.60782 -2.52390 +H 1.59186 -2.07309 -1.44718 +H 3.08324 0.60019 -0.83843 +H 4.70967 -1.30083 -0.88047 +H 4.81094 -2.56938 1.92954 +H 6.12726 -2.67255 0.61769 + +16 +-1522.9 +N 1.04498 0.08843 -0.27388 +C 2.50081 0.00250 -0.07909 +C 3.32116 -0.74001 -1.09838 +C 3.39398 0.76054 -1.03381 +O 2.70755 1.46060 -2.09497 +C 4.63912 1.44227 -0.55348 +O 5.46934 1.73695 -1.67214 +H 0.64809 0.80036 0.34194 +H 0.60208 -0.78913 0.00394 +H 2.82492 -0.07985 0.95579 +H 2.82253 -1.18498 -1.95143 +H 4.17571 -1.30875 -0.75024 +H 1.75903 1.22110 -2.04966 +H 5.20891 0.82397 0.14695 +H 4.38729 2.38441 -0.05672 +H 4.84834 1.99892 -2.38022 + +14 +-1399.77 +N 0.77106 0.64906 -0.68840 +C 1.34880 -0.63793 -0.30245 +C 2.30181 -1.31714 -1.24008 +C 2.81627 -0.71532 0.03731 +O 3.19023 -1.65951 1.06066 +C 3.09993 -1.22652 2.34456 +O 2.70185 -0.13719 2.72304 +H 0.62701 1.22918 0.14018 +H -0.15064 0.52247 -1.10525 +H 0.68457 -1.27833 0.27357 +H 2.55580 -0.81816 -2.16759 +H 2.25567 -2.39657 -1.31512 +H 3.40480 0.19392 -0.04732 +H 3.44310 -2.02983 3.01510 + +15 +-1417.48 +N 0.33999 0.24715 -0.36461 +C 1.67105 -0.25249 -0.01104 +C 2.43052 -1.05876 -1.02178 +C 2.89704 0.32727 -0.67150 +O 4.06231 0.42184 0.17168 +N 5.17431 0.32941 -0.67501 +C 6.24204 0.42620 0.03984 +H 0.11163 1.07374 0.18765 +H -0.37304 -0.44730 -0.14223 +H 1.78032 -0.55331 1.02848 +H 2.00187 -1.20100 -2.00648 +H 3.02794 -1.89127 -0.67249 +H 2.74826 1.10927 -1.40879 +H 7.23024 0.37171 -0.44011 +H 6.22304 0.56419 1.13442 + +16 +-1576.01 +N 0.98700 -0.00242 -0.01342 +C 2.44429 -0.01529 0.00281 +C 3.01365 -1.14408 0.87117 +C 3.83787 -0.28444 1.82329 +C 4.55978 0.78214 0.95463 +C 3.06234 1.16145 0.77064 +O 2.93256 0.83687 2.23283 +H 0.63405 -0.84022 -0.47055 +H 0.64672 0.79502 -0.54727 +H 2.82620 -0.06587 -1.02279 +H 3.63140 -1.83611 0.29059 +H 2.24822 -1.71468 1.40712 +H 4.38448 -0.73134 2.65405 +H 5.09751 0.42537 0.07332 +H 5.16886 1.50664 1.50216 +H 2.82405 2.19660 0.52266 + +16 +-1587.8 +N 1.01895 0.03114 0.32311 +C 2.46986 0.01187 0.08720 +C 2.89099 -1.29922 -0.61257 +C 2.76980 -0.99334 -2.07403 +O 3.87698 -0.30573 -2.66276 +C 2.76129 0.48745 -2.24942 +C 2.87704 1.12750 -0.89996 +H 0.76000 0.90484 0.77975 +H 0.76926 -0.71445 0.97132 +H 2.97505 0.12883 1.05232 +H 2.26820 -2.15110 -0.31965 +H 3.93069 -1.54391 -0.36454 +H 2.12458 -1.62234 -2.66375 +H 2.10973 0.95391 -2.96883 +H 3.91349 1.43521 -0.71734 +H 2.24421 2.01719 -0.81324 + +18 +-1714.63 +N 1.04765 0.01720 0.07431 +C 2.49822 0.01823 -0.05722 +C 3.08638 1.06211 0.91607 +C 4.13894 -0.00339 1.29597 +C 3.10300 -1.07867 0.86296 +C 3.65360 -2.29857 0.14873 +O 4.34223 -3.12771 1.07744 +H 0.58968 -0.77965 -0.36764 +H 0.59835 0.84768 -0.30875 +H 2.88722 0.06184 -1.07950 +H 2.44646 1.34986 1.75907 +H 3.48614 1.96829 0.45293 +H 5.04297 0.03517 0.67654 +H 4.43128 -0.02370 2.34911 +H 2.44934 -1.36990 1.69959 +H 4.34525 -2.02927 -0.65587 +H 2.84075 -2.88820 -0.28607 +H 5.06572 -2.60373 1.46086 + +16 +-1584.1 +N 1.01718 0.03893 0.20682 +C 2.44827 -0.06244 -0.04357 +C 2.83628 -1.48679 -0.48590 +C 2.66623 -1.49466 -2.01205 +C 3.02346 -0.09593 -2.41023 +O 1.97155 0.86559 -2.33863 +C 2.85927 0.79024 -1.21542 +H 0.76150 1.01641 0.33321 +H 0.77725 -0.44910 1.06622 +H 2.99998 0.22321 0.85787 +H 2.25961 -2.27654 0.00622 +H 3.89460 -1.65509 -0.24549 +H 3.32514 -2.23342 -2.47764 +H 1.63213 -1.72498 -2.29110 +H 3.84573 0.03471 -3.09353 +H 3.56222 1.58275 -1.02051 + +14 +-1440.02 +N 1.02067 0.00239 -0.01739 +C 2.47022 0.11482 -0.04856 +C 2.90488 1.44274 0.52441 +C 3.75180 1.24356 1.55093 +C 4.00441 -0.17963 1.82344 +O 4.51795 -1.07198 0.82165 +C 3.09552 -0.92273 0.86322 +H 0.75336 -0.88994 -0.42926 +H 0.62498 0.71508 -0.62758 +H 2.84003 0.00044 -1.07336 +H 2.59090 2.40515 0.15218 +H 4.21409 2.03384 2.12628 +H 4.02266 -0.49186 2.85964 +H 2.47662 -1.73149 1.21456 + +17 +-1624.28 +C 0.51125 0.26529 0.23367 +C 1.96386 -0.05079 0.14447 +C 2.52558 -0.73995 -1.06862 +C 2.84286 0.71113 -0.81453 +N 4.20500 1.08002 -0.40103 +N 4.10354 2.28770 0.19924 +C 5.07300 2.50908 1.02282 +H 0.35113 1.10958 0.91128 +H -0.03759 -0.59619 0.62684 +H 0.08431 0.52479 -0.74076 +H 2.37868 -0.30676 1.11285 +H 1.85810 -0.97284 -1.88953 +H 3.30618 -1.47521 -0.91069 +H 2.35993 1.42897 -1.47511 +H 4.79266 1.14973 -1.23665 +H 5.10759 3.45992 1.57716 +H 5.88694 1.78907 1.21932 + +18 +-1739.24 +N 1.01042 0.05003 -0.06247 +C 2.46353 0.02474 0.03723 +C 3.00524 1.12723 0.93660 +C 4.43206 0.66206 1.19346 +C 4.31958 -0.85136 1.37383 +C 3.01248 -1.26282 0.68392 +O 3.23467 -2.27572 -0.29103 +H 0.70093 -0.77942 -0.57369 +H 0.71218 0.85740 -0.60728 +H 2.87463 0.13053 -0.97511 +H 2.45136 1.18258 1.88041 +H 2.97166 2.11244 0.46041 +H 5.05999 0.88562 0.32220 +H 4.87949 1.15131 2.06330 +H 5.20012 -1.36938 0.97945 +H 4.25150 -1.08420 2.44370 +H 2.31604 -1.66692 1.42853 +H 3.91036 -1.95216 -0.91076 + +16 +-1599.61 +N 0.98211 -0.02086 -0.13545 +C 2.43925 -0.01420 -0.02812 +C 3.02746 -1.22219 -0.68156 +C 4.06819 -0.91239 -1.46421 +C 4.34047 0.56024 -1.47685 +C 3.07301 1.14803 -0.84586 +O 2.18007 1.58169 -1.88693 +H 0.62653 0.86957 0.21730 +H 0.60980 -0.73521 0.48953 +H 2.75640 0.02794 1.01975 +H 2.67433 -2.23006 -0.51210 +H 4.66017 -1.63107 -2.01425 +H 5.22609 0.76955 -0.86795 +H 4.50043 0.92307 -2.49660 +H 3.28468 2.02191 -0.22208 +H 1.45924 0.91584 -1.88298 + +16 +-1597.99 +N 0.98402 -0.01868 0.10418 +C 2.45098 -0.02585 -0.03330 +C 2.92532 -1.24978 -0.84839 +C 3.36706 -0.67777 -2.15802 +C 3.40421 0.65714 -2.13417 +C 2.98991 1.20974 -0.81126 +O 4.12613 1.76744 -0.16000 +H 0.70479 0.80357 0.63906 +H 0.69048 -0.82906 0.64656 +H 2.87720 -0.06604 0.97633 +H 2.13503 -1.99525 -0.98821 +H 3.77036 -1.74146 -0.35219 +H 3.62813 -1.28551 -3.01278 +H 3.69548 1.28237 -2.96536 +H 2.23479 1.99515 -0.91561 +H 4.87967 1.18257 -0.34933 + +13 +-1318.17 +N 0.97939 -0.04370 -0.02262 +C 2.32978 0.04359 0.00125 +C 3.17146 1.13146 -0.07570 +C 4.50620 0.64446 -0.00058 +C 4.44038 -0.72928 0.10706 +N 3.12394 -1.07043 0.10281 +O 2.64827 -2.37268 0.12047 +H 0.43811 0.80751 0.11494 +H 0.53494 -0.84654 0.42168 +H 2.86696 2.16484 -0.17132 +H 5.41379 1.23422 -0.02792 +H 5.21038 -1.48419 0.18072 +H 2.09621 -2.31619 -0.67829 + +13 +-1350.59 +N 1.08230 -0.08941 -0.14146 +C 2.40647 0.08920 -0.06729 +C 3.19794 1.21124 -0.04106 +C 4.53421 0.74620 0.05335 +C 4.45716 -0.62557 0.08036 +N 5.38313 -1.58777 0.15616 +O 3.16520 -1.03218 0.00637 +H 0.45469 0.66877 0.09909 +H 0.72592 -1.01192 0.08449 +H 2.85885 2.23563 -0.08657 +H 5.43610 1.33732 0.09896 +H 5.08999 -2.53289 -0.06894 +H 6.34710 -1.38418 -0.07953 + +18 +-1734.19 +N 0.99349 0.00032 0.11782 +C 2.45948 -0.00262 0.01245 +C 2.92623 -1.36059 -0.51884 +C 2.61346 -1.51704 -2.00556 +C 3.13516 -0.32103 -2.79250 +O 2.61710 0.90553 -2.28410 +C 2.96870 1.12085 -0.91562 +H 0.66308 0.92762 0.37951 +H 0.69445 -0.64353 0.84757 +H 2.86651 0.15882 1.01733 +H 2.47506 -2.18311 0.04867 +H 4.01108 -1.44307 -0.37490 +H 3.05632 -2.44303 -2.38869 +H 1.52753 -1.59356 -2.13991 +H 4.23085 -0.28511 -2.77408 +H 2.82784 -0.40433 -3.84024 +H 4.05981 1.20768 -0.84255 +H 2.55039 2.08706 -0.61164 + +18 +-1715.12 +N 1.00062 0.02502 0.17292 +C 2.43456 0.04541 -0.07142 +C 3.09549 1.06760 0.87491 +C 4.16023 -0.01856 1.20124 +C 5.44115 0.00582 0.37931 +O 6.27032 1.07391 0.82206 +C 3.10682 -1.06919 0.75723 +H 0.52316 -0.77362 -0.24325 +H 0.51264 0.85231 -0.16871 +H 2.74216 0.10397 -1.11955 +H 2.50542 1.35874 1.75346 +H 3.46509 1.97755 0.39271 +H 4.39542 -0.08433 2.27121 +H 5.25141 0.13209 -0.69149 +H 5.99950 -0.92532 0.51704 +H 5.78702 1.90448 0.67560 +H 3.48851 -1.91637 0.17913 +H 2.51848 -1.46162 1.59643 + +18 +-1739.17 +N 1.01878 0.01440 -0.04849 +C 2.46796 -0.00022 0.04334 +C 3.01241 1.12162 0.92055 +C 4.43675 0.66019 1.18302 +C 4.30016 -0.84602 1.40596 +O 5.43225 -1.53879 0.90850 +C 3.01133 -1.27644 0.69340 +H 0.69862 -0.74746 -0.64491 +H 0.70520 0.87913 -0.48718 +H 2.88997 0.09404 -0.96544 +H 2.45942 1.19587 1.86551 +H 2.97813 2.09694 0.42518 +H 5.07920 0.87463 0.32024 +H 4.87782 1.16144 2.04961 +H 4.22049 -1.06630 2.47698 +H 5.49469 -1.37738 -0.04792 +H 3.17121 -2.06700 -0.04697 +H 2.30529 -1.66080 1.43923 + +15 +-1447.01 +N 1.16607 0.08952 0.42647 +C 2.40962 0.03970 0.08146 +C 3.05645 -1.32231 -0.07157 +C 4.08712 -1.29868 -1.18875 +C 4.90458 -0.01971 -1.10464 +O 4.01701 1.09805 -1.23153 +N 3.20444 1.15298 -0.08219 +H 0.85831 1.05918 0.52146 +H 2.29650 -2.08715 -0.26171 +H 3.54152 -1.56149 0.88256 +H 4.73308 -2.18076 -1.13510 +H 3.56054 -1.32416 -2.15101 +H 5.47451 0.05093 -0.17015 +H 5.61485 0.02657 -1.93580 +H 2.70099 2.03490 -0.04635 + +13 +-1377.94 +N 1.17275 -0.09938 0.45684 +C 2.38259 -0.00475 0.04528 +C 3.15171 1.26589 -0.07307 +C 4.46178 0.82164 -0.70732 +C 4.36618 -0.67845 -0.74385 +O 5.24653 -1.43905 -1.11229 +N 3.13145 -1.05730 -0.32436 +H 0.86401 -1.07456 0.45249 +H 3.30810 1.69518 0.92138 +H 2.61564 1.98964 -0.69297 +H 4.55744 1.20377 -1.72813 +H 5.32355 1.13545 -0.11241 +H 2.85577 -2.02604 -0.30463 + +18 +-1772.93 +C 0.98370 0.00594 -0.00029 +C 2.50190 -0.03340 0.00996 +C 3.09229 -1.15089 0.88015 +C 3.89391 -0.28150 1.84652 +C 4.60187 0.79487 0.97443 +C 3.10561 1.16225 0.75342 +N 2.95503 0.85262 2.24278 +H 0.58026 -0.88410 -0.49341 +H 0.62763 0.88891 -0.54106 +H 0.56478 0.05032 1.01086 +H 2.87946 -0.09165 -1.01782 +H 3.73992 -1.81719 0.30140 +H 2.33323 -1.74956 1.39410 +H 4.45550 -0.75419 2.65199 +H 5.16428 0.44166 0.10525 +H 5.20721 1.53333 1.51381 +H 2.86366 2.17676 0.43566 +H 3.38038 1.54945 2.85564 + +13 +-1350.18 +N 1.03905 -0.05578 -0.02012 +C 2.37504 0.04729 -0.00635 +C 3.19666 1.14925 0.00056 +C 4.53329 0.67750 0.01307 +C 4.49199 -0.69865 0.01275 +O 5.48594 -1.57828 0.02116 +N 3.16891 -1.06897 0.00085 +H 0.44790 0.77175 0.00320 +H 0.52916 -0.93251 0.01413 +H 2.87687 2.18218 -0.00349 +H 5.43465 1.27509 0.02051 +H 5.12691 -2.48021 0.01539 +H 2.81915 -2.01316 -0.00440 + +12 +-1278.79 +N 1.10371 -0.10705 -0.10752 +C 2.42715 0.06688 -0.05529 +C 3.22108 1.18954 -0.01936 +C 4.56001 0.72528 0.02681 +C 4.47474 -0.64285 0.01759 +O 5.35437 -1.62345 0.04289 +O 3.18679 -1.05792 -0.02885 +H 0.47046 0.65592 0.10206 +H 0.72793 -1.03178 0.07291 +H 2.88084 2.21440 -0.03080 +H 5.46882 1.30739 0.05879 +H 4.79615 -2.41975 0.00828 + +11 +-1227.75 +N 1.03565 -0.00040 -0.25898 +C 2.29780 -0.05447 -0.01333 +C 3.14598 -1.24767 0.13941 +C 4.37158 -0.76687 0.38364 +N 4.42666 0.60043 0.40897 +C 3.19965 1.15831 0.17554 +O 2.84577 2.31280 0.11881 +H 0.76075 0.99350 -0.30201 +H 2.80354 -2.26283 0.06178 +H 5.26797 -1.34988 0.55230 +H 5.25479 1.15538 0.57645 + +13 +-1359.04 +N 1.00033 -0.04406 -0.16802 +C 2.43827 -0.07223 0.08326 +C 3.09290 -1.25196 -0.57918 +C 4.01121 -0.86517 -1.46841 +N 4.06929 0.49021 -1.52089 +C 3.15585 1.07695 -0.65826 +O 2.95839 2.27481 -0.52511 +H 0.67522 0.91164 -0.00975 +H 0.53119 -0.62190 0.52508 +H 2.67571 -0.02024 1.15011 +H 2.84256 -2.27830 -0.35799 +H 4.63522 -1.48327 -2.09884 +H 4.65401 1.03559 -2.13844 + +17 +-1590.07 +N 1.02398 0.04021 0.13480 +C 2.46943 0.01550 -0.06965 +C 3.13921 1.05252 0.85645 +C 4.13321 -0.04353 1.30126 +N 5.32045 -0.01075 0.43189 +C 3.11111 -1.10817 0.80089 +O 3.63344 -2.25309 0.08825 +H 0.55290 -0.78762 -0.23227 +H 0.56173 0.84025 -0.29494 +H 2.79283 0.03830 -1.11484 +H 2.51508 1.40889 1.68701 +H 3.55954 1.93066 0.35577 +H 4.36325 -0.06648 2.36917 +H 5.17084 0.16217 -0.55890 +H 5.93510 -0.81739 0.53308 +H 2.46760 -1.45552 1.62128 +H 4.28903 -1.87682 -0.51996 + +15 +-1503.63 +N 0.99196 0.04499 0.07332 +C 2.45335 0.06232 0.00339 +C 3.05760 1.18403 0.84910 +C 4.41039 0.62556 1.25413 +N 4.17275 -0.78125 1.37105 +C 3.07540 -1.18595 0.63335 +O 2.71814 -2.34220 0.47711 +H 0.67009 -0.86705 -0.25985 +H 0.60968 0.73863 -0.56587 +H 2.79532 0.11700 -1.03644 +H 2.45468 1.35989 1.75032 +H 3.13392 2.13268 0.30911 +H 5.16531 0.78216 0.47731 +H 4.76912 1.02645 2.20504 +H 4.78299 -1.46102 1.80819 + +13 +-1349.1 +N 0.95785 0.00001 0.04149 +C 2.29573 -0.01064 0.01850 +C 3.08699 1.11542 0.00601 +O 2.75199 2.40225 0.00738 +N 4.39170 0.68357 -0.00987 +C 4.42668 -0.68984 -0.01225 +C 3.12621 -1.14711 0.00415 +H 0.45256 0.87938 -0.01675 +H 0.39152 -0.83559 -0.03624 +H 3.55530 2.94650 0.00642 +H 5.20773 1.27793 -0.01866 +H 5.36908 -1.22004 -0.02379 +H 2.82032 -2.18407 0.00873 + +13 +-1312.45 +N 1.02415 0.05747 -0.00662 +C 2.35802 0.00500 -0.00086 +C 3.19186 1.09543 0.00174 +N 4.46670 0.61119 0.00764 +O 5.62328 1.37448 0.01006 +C 4.46619 -0.75049 0.00919 +C 3.14934 -1.16292 0.00350 +H 0.50494 0.92897 -0.00285 +H 0.44417 -0.77629 -0.00239 +H 2.98267 2.15446 -0.00089 +H 5.24889 2.26841 0.02906 +H 5.39339 -1.30478 0.01347 +H 2.80994 -2.19001 0.00231 + +13 +-1312.75 +N 0.95693 0.02107 0.24180 +C 2.33254 0.07147 0.10444 +C 3.03392 1.21308 0.10452 +C 4.47837 1.06210 -0.14307 +N 5.16927 -0.02481 -0.01351 +O 4.42162 -1.09820 0.53227 +C 3.10589 -1.22811 -0.02693 +H 0.51765 -0.79319 -0.18329 +H 0.47279 0.89061 0.03118 +H 2.61063 2.20079 0.20061 +H 4.98829 1.97063 -0.50321 +H 2.60463 -2.02490 0.53287 +H 3.17980 -1.53892 -1.07497 + +14 +-1453.64 +N 0.94571 -0.12918 -0.11918 +C 2.38900 -0.01268 -0.00060 +C 3.06095 -1.23051 -0.54742 +C 3.90733 -0.85036 -1.50630 +O 3.91788 0.51233 -1.73877 +C 2.98624 1.07792 -0.86883 +C 2.70887 2.38527 -0.87892 +H 0.52148 0.73975 0.19661 +H 0.61945 -0.85197 0.51755 +H 2.68016 0.13495 1.04547 +H 2.89435 -2.24259 -0.21828 +H 4.56263 -1.43597 -2.12440 +H 3.21268 3.04816 -1.57437 +H 1.97312 2.81307 -0.20858 + +16 +-1626.66 +C 1.04324 0.00836 0.01502 +C 2.37455 -0.05615 0.00014 +C 3.30101 -1.22795 0.05123 +C 4.58925 -0.38823 -0.03880 +C 4.37761 0.71370 -1.13625 +C 3.28747 1.10868 -0.07636 +N 4.37942 0.77110 0.94138 +H 0.44341 -0.89378 0.07804 +H 0.52079 0.95887 -0.02276 +H 3.19159 -1.89282 -0.80955 +H 3.23804 -1.78077 0.99251 +H 5.55349 -0.89543 0.01005 +H 4.02497 0.37524 -2.11511 +H 5.19998 1.42516 -1.27789 +H 2.88428 2.12093 -0.05909 +H 5.14233 1.44701 0.96166 + +16 +-1594.39 +N 0.97441 0.05205 -0.02239 +C 2.42724 0.02542 -0.00820 +C 3.00080 1.11440 0.87289 +C 4.38208 0.56948 1.16935 +O 4.23824 -0.85208 1.31516 +C 3.07244 -1.17470 0.62582 +C 2.60982 -2.42931 0.65015 +H 0.63593 -0.65805 -0.66871 +H 0.65364 0.94662 -0.38649 +H 2.80824 0.13536 -1.03117 +H 2.43317 1.20903 1.80890 +H 3.02799 2.09679 0.39259 +H 5.07924 0.76374 0.34541 +H 4.80076 0.98951 2.08865 +H 1.68399 -2.70528 0.16100 +H 3.15420 -3.20452 1.17849 + +13 +-1345.73 +N 0.98662 -0.07524 0.13489 +C 2.31930 0.07545 0.07634 +C 3.13846 1.17815 -0.03252 +N 2.74950 2.46826 -0.07816 +C 4.46252 0.69753 -0.08042 +C 4.36562 -0.67372 0.01096 +O 3.06358 -1.05922 0.10666 +H 0.41779 0.65344 -0.28033 +H 0.63779 -1.00960 -0.05096 +H 3.42365 3.21092 0.07748 +H 1.81709 2.71008 0.24467 +H 5.37633 1.26545 -0.16710 +H 5.08869 -1.47643 0.02069 + +17 +-1580.81 +N 0.99037 0.03622 0.14550 +C 2.43274 -0.02990 -0.04571 +C 3.11755 1.03306 0.84375 +C 4.15935 -0.06334 1.21378 +O 5.36061 -0.09761 0.40107 +C 3.03794 -1.10292 0.89983 +N 3.58176 -2.21363 0.11556 +H 0.49374 -0.78682 -0.19306 +H 0.54792 0.83846 -0.30269 +H 2.76861 -0.03847 -1.08951 +H 2.54353 1.38568 1.70881 +H 3.51411 1.90190 0.31030 +H 4.44642 -0.04739 2.27145 +H 5.07911 0.16368 -0.49088 +H 2.43572 -1.39895 1.76550 +H 4.51427 -2.04387 -0.26234 +H 2.98520 -2.54848 -0.63942 + +12 +-1272.93 +N 0.90992 -0.05319 -0.00038 +C 2.25091 -0.01033 -0.00061 +C 3.03655 1.11676 -0.00321 +O 2.80426 2.41590 -0.00607 +O 4.35237 0.78918 -0.00262 +C 4.40342 -0.57231 0.00039 +C 3.13325 -1.10904 0.00174 +H 0.35900 0.80104 -0.00185 +H 0.37433 -0.91348 0.00206 +H 3.69987 2.79405 -0.00705 +H 5.39588 -1.00099 0.00122 +H 2.88782 -2.16061 0.00410 + +12 +-1280.75 +N 0.97827 -0.07168 -0.09878 +C 2.43199 -0.07627 0.04839 +C 3.04365 -1.25114 -0.59486 +C 3.90567 -0.83052 -1.50963 +O 4.02070 0.53495 -1.66889 +C 3.09420 1.03643 -0.77831 +O 2.84947 2.23255 -0.65663 +H 0.64551 0.88117 0.06515 +H 0.56552 -0.64439 0.63418 +H 2.74040 0.01964 1.09396 +H 2.83150 -2.28113 -0.35568 +H 4.53100 -1.41432 -2.16517 + +16 +-1520.28 +N 0.97416 0.07295 0.18193 +C 2.40298 0.08732 -0.09700 +C 3.10231 1.07442 0.85569 +C 4.13946 -0.02842 1.16013 +O 5.38908 0.02689 0.43533 +C 3.10800 -1.07717 0.65231 +O 3.64135 -2.11717 -0.19875 +H 0.50678 -0.75502 -0.19361 +H 0.47357 0.86808 -0.21402 +H 2.67718 0.18707 -1.15468 +H 2.53171 1.38007 1.74153 +H 3.50301 1.97237 0.37411 +H 4.35511 -0.12364 2.23006 +H 5.14010 0.10673 -0.50399 +H 2.53468 -1.51929 1.47622 +H 4.52237 -2.29833 0.17334 + +14 +-1427.73 +N 0.98904 0.05585 0.04637 +C 2.45296 0.06701 0.00641 +C 3.03351 1.16284 0.86815 +C 4.39352 0.60192 1.20219 +O 4.20774 -0.81066 1.31903 +C 3.07383 -1.16855 0.63809 +O 2.68085 -2.31809 0.51078 +H 0.66151 -0.84286 -0.31759 +H 0.61877 0.77230 -0.57624 +H 2.81346 0.13098 -1.02645 +H 2.45453 1.28258 1.79332 +H 3.08073 2.13562 0.37050 +H 5.12676 0.79228 0.41119 +H 4.77847 1.00080 2.14504 + +18 +-1735.84 +N 0.99489 0.03173 0.15515 +C 2.45641 0.01366 0.02643 +C 2.92707 -1.32588 -0.54745 +C 2.61374 -1.44261 -2.03420 +O 3.17937 -0.34497 -2.75330 +C 2.61637 0.90012 -2.33617 +C 2.92971 1.16326 -0.86833 +H 0.70083 0.90850 0.58621 +H 0.69947 -0.70681 0.79407 +H 2.87954 0.14253 1.02983 +H 2.49024 -2.16831 0.00095 +H 4.01499 -1.38727 -0.41496 +H 3.05606 -2.36120 -2.43314 +H 1.53498 -1.49025 -2.22321 +H 3.06071 1.68652 -2.95437 +H 1.53781 0.90079 -2.53125 +H 4.01788 1.25395 -0.75505 +H 2.49479 2.11817 -0.55104 + +14 +-1492.52 +N 1.02773 0.04564 -0.05190 +C 2.39520 -0.02176 -0.08746 +C 3.13720 -1.13199 -0.12299 +C 4.53568 -0.69287 -0.17560 +O 5.47445 -1.47458 -0.18376 +C 4.65289 0.79908 -0.23328 +C 3.20452 1.24828 -0.09050 +H 0.56276 -0.81191 0.23819 +H 0.65100 0.87694 0.39794 +H 2.83180 -2.16169 -0.13108 +H 5.07386 1.10065 -1.19681 +H 5.27316 1.16828 0.58754 +H 2.91710 1.90403 -0.91947 +H 3.06048 1.79994 0.84549 + +12 +-1339.76 +N 1.03499 0.07255 -0.18210 +C 2.39141 -0.03802 -0.10137 +C 3.13223 -1.15033 -0.04972 +C 4.52162 -0.68322 0.03276 +O 5.50590 -1.39380 0.10589 +C 4.52585 0.78446 0.02034 +C 3.23829 1.12596 -0.06036 +H 0.53156 -0.76946 0.08546 +H 0.65696 0.90990 0.25323 +H 2.83608 -2.18120 -0.06490 +H 5.40558 1.39900 0.06102 +H 2.86898 2.13972 -0.10537 + +16 +-1617.73 +C 1.15725 0.18160 -0.02136 +C 2.60364 -0.10127 -0.05079 +C 3.31157 -1.14956 -0.48799 +C 4.69933 -0.74609 -0.15604 +C 4.84461 0.77545 -0.54512 +C 3.65748 0.79425 0.49338 +N 4.54100 -0.19477 1.26993 +H 0.57760 -0.67846 -0.37024 +H 0.92199 1.03467 -0.66434 +H 0.83288 0.41666 0.99696 +H 2.97083 -2.06387 -0.94337 +H 5.51464 -1.44591 -0.33478 +H 4.60625 1.05056 -1.57728 +H 5.77187 1.27632 -0.24314 +H 3.37602 1.71710 0.99921 +H 5.38987 0.21729 1.65238 + +18 +-1718.31 +N 0.79785 0.63846 -0.77381 +C 2.04321 0.19542 -0.12595 +C 2.10582 0.34693 1.38890 +C 0.86010 -0.16378 2.10986 +O 0.65224 -1.54777 1.85525 +C 2.77822 -0.96829 -0.75050 +C 3.32901 0.42024 -0.88789 +H 0.81177 0.44235 -1.77506 +H 0.70020 1.65152 -0.69829 +H 2.24989 1.40678 1.63058 +H 2.98029 -0.19274 1.77493 +H -0.03920 0.38588 1.81465 +H 0.98368 -0.03944 3.19020 +H 0.44343 -1.60615 0.90361 +H 2.36205 -1.44108 -1.63257 +H 3.30314 -1.66081 -0.10062 +H 4.22628 0.66579 -0.32994 +H 3.28741 0.88786 -1.86468 + +14 +-1456.81 +N 0.94117 -0.01108 -0.21535 +C 2.39002 -0.00427 -0.07027 +C 2.82062 1.24445 0.63998 +C 3.55922 1.19319 1.75819 +O 3.97116 0.02063 2.35379 +C 3.56886 -1.16419 1.77549 +C 2.83132 -1.23852 0.65928 +H 0.66477 -0.83110 -0.74982 +H 0.65986 0.79127 -0.77364 +H 2.84430 -0.01013 -1.06820 +H 2.53679 2.20543 0.22732 +H 3.90295 2.05562 2.31040 +H 3.92035 -2.01539 2.34110 +H 2.55552 -2.20796 0.26064 + +16 +-1596.76 +N 0.99968 0.04672 -0.00887 +C 2.45215 -0.00660 -0.01557 +C 2.99472 -1.28529 0.63577 +C 3.29172 -0.91659 2.09007 +O 4.48272 -1.53973 2.53497 +C 3.47431 0.56230 2.02402 +C 3.00307 1.06013 0.87366 +H 0.62783 -0.72751 -0.55618 +H 0.69107 0.89810 -0.47473 +H 2.82997 0.09029 -1.03861 +H 3.91058 -1.60701 0.12030 +H 2.29963 -2.13078 0.56912 +H 2.46962 -1.18352 2.76126 +H 5.22348 -1.11816 2.06802 +H 3.87096 1.15219 2.83794 +H 2.98181 2.11263 0.62832 + +16 +-1597.51 +N 0.96345 0.08724 -0.22567 +C 2.37230 -0.01300 0.14696 +C 3.14157 1.25049 -0.25067 +C 3.53998 1.18830 -1.71937 +O 4.36175 0.04771 -2.00999 +C 3.89980 -1.12112 -1.46611 +C 2.96947 -1.21624 -0.50855 +H 0.54446 0.88554 0.24825 +H 0.46628 -0.73346 0.11669 +H 2.43260 -0.12925 1.23553 +H 2.56009 2.15667 -0.04538 +H 4.05245 1.31034 0.35969 +H 4.12000 2.07939 -1.98222 +H 2.66167 1.16794 -2.37650 +H 4.39859 -1.97487 -1.90644 +H 2.66468 -2.19720 -0.15854 + +11 +-1210.26 +N 0.99332 -0.10019 0.12550 +C 2.26970 0.00793 0.03330 +C 2.98830 1.28537 -0.03396 +C 4.31510 1.22838 -0.13239 +O 5.04433 0.04958 -0.17314 +C 4.27639 -1.07251 -0.10025 +N 2.99510 -1.13944 -0.00382 +H 0.54866 0.81815 0.14516 +H 2.43762 2.21321 -0.00332 +H 4.96620 2.08930 -0.19088 +H 4.91350 -1.96912 -0.13534 + +13 +-1359.12 +N 1.13989 -0.06294 0.37397 +C 2.38775 -0.02426 0.08353 +C 3.13874 1.27489 -0.08364 +C 4.47667 0.79607 -0.59627 +O 5.40859 1.52632 -0.90859 +C 4.49643 -0.72610 -0.68654 +N 3.19737 -1.10017 -0.13873 +H 0.83350 -1.03563 0.45106 +H 3.24919 1.77256 0.88137 +H 2.64336 1.90794 -0.82275 +H 4.57910 -1.03319 -1.73162 +H 5.30466 -1.13265 -0.07579 +H 2.79910 -1.99626 -0.38872 + +11 +-1212.39 +N 1.07757 0.01595 -0.19663 +C 2.44003 -0.02103 -0.10495 +C 3.13556 -1.17009 -0.05076 +C 4.51353 -0.71876 0.02439 +O 5.53206 -1.36289 0.09235 +C 4.41437 0.76781 0.01352 +N 3.18371 1.14105 -0.05299 +H 0.60371 -0.77427 0.22691 +H 0.72616 0.91575 0.12176 +H 2.80275 -2.18849 -0.07711 +H 5.32616 1.37565 0.06492 + +13 +-1354.08 +N 1.02862 -0.02080 -0.01425 +C 2.36620 0.06805 -0.00368 +C 3.20105 1.16300 0.00258 +C 4.51792 0.66187 0.01211 +O 5.66627 1.35009 0.02021 +C 4.47073 -0.70662 0.01147 +N 3.14543 -1.06093 0.00129 +H 0.44152 0.80899 0.00081 +H 0.51516 -0.89608 0.00537 +H 2.88738 2.19658 0.00005 +H 5.47680 2.30306 0.01793 +H 5.25222 -1.45280 0.01661 +H 2.79374 -2.00668 -0.00281 + +12 +-1278.66 +N 1.04436 -0.02656 -0.11432 +C 2.37293 0.10483 -0.06333 +C 3.20370 1.20135 -0.02950 +C 4.50989 0.67676 0.01849 +O 5.67517 1.33756 0.05832 +C 4.40405 -0.69051 0.01613 +O 3.09092 -1.04704 -0.03287 +H 0.43562 0.74695 0.12504 +H 0.65250 -0.94455 0.07064 +H 2.89360 2.23434 -0.04431 +H 5.51604 2.29696 0.03666 +H 5.11587 -1.50231 0.04221 + +13 +-1374.13 +N 1.02758 0.04012 0.25455 +C 2.39134 -0.00800 0.08852 +C 3.14749 -1.10440 -0.04920 +C 4.53599 -0.65594 -0.20335 +O 5.50069 -1.38007 -0.34937 +N 4.53159 0.71262 -0.15896 +C 3.22479 1.24778 0.04321 +H 0.54479 -0.81608 -0.01098 +H 0.58492 0.87455 -0.12411 +H 2.85755 -2.13835 -0.05150 +H 5.38867 1.24307 -0.22576 +H 2.96382 1.89541 -0.79790 +H 3.19942 1.80132 0.98555 + +18 +-1785.3 +C 1.02676 0.05901 0.38887 +C 2.50292 0.02297 -0.00765 +C 2.87913 -1.31474 -0.67308 +C 2.68418 -1.07273 -2.13968 +C 3.73534 -0.37024 -2.95343 +C 2.61924 0.41389 -2.33566 +N 2.75523 1.07423 -1.02188 +H 0.76357 1.02901 0.82386 +H 0.81186 -0.71178 1.13582 +H 0.36582 -0.11568 -0.46875 +H 3.11077 0.19576 0.88762 +H 2.26389 -2.14680 -0.31653 +H 3.93102 -1.55639 -0.47720 +H 1.93452 -1.68818 -2.61307 +H 4.73337 -0.27100 -2.54551 +H 3.71522 -0.50927 -4.02910 +H 1.84706 0.80987 -2.98705 +H 3.71465 1.40509 -0.91312 + +11 +-1213.87 +N 0.99116 0.07453 -0.18165 +C 2.34531 -0.04870 -0.10033 +C 3.15705 -1.10126 -0.04644 +C 4.54175 -0.60878 0.04202 +O 5.51256 -1.34177 0.11134 +N 4.52277 0.76261 0.04130 +C 3.27673 1.08381 -0.04567 +H 0.47710 -0.76337 0.08168 +H 0.61355 0.91940 0.24168 +H 2.91338 -2.14700 -0.06218 +H 2.89070 2.11283 -0.07723 + +15 +-1439.94 +N 0.95516 0.03472 -0.07739 +C 2.41316 0.00819 0.12823 +C 3.03457 1.32895 -0.31026 +C 3.64292 1.18300 -1.68736 +O 4.58744 0.11508 -1.61791 +N 3.96959 -1.14525 -1.48155 +C 2.97257 -1.17077 -0.64944 +H 0.55486 0.81625 0.44282 +H 0.53483 -0.80402 0.32442 +H 2.60021 -0.16674 1.19307 +H 2.31861 2.15901 -0.28770 +H 3.82920 1.58342 0.40350 +H 4.18504 2.09290 -1.96279 +H 2.89789 0.98210 -2.46560 +H 2.49051 -2.14780 -0.47438 + +12 +-1301.04 +N 1.01414 0.03576 0.20181 +C 2.38076 -0.02036 0.10169 +C 3.14519 -1.10048 -0.03457 +C 4.53053 -0.64321 -0.09718 +O 5.49509 -1.37439 -0.22729 +O 4.56800 0.71221 0.00017 +C 3.23591 1.20016 0.14086 +H 0.52678 -0.80053 -0.11517 +H 0.59074 0.89567 -0.14177 +H 2.86236 -2.13483 -0.08991 +H 3.01522 1.88152 -0.68651 +H 3.14694 1.73296 1.09255 + +17 +-1578.95 +N 1.00943 0.06775 0.02274 +C 2.46909 0.02188 -0.07401 +C 3.10271 0.96762 0.97109 +N 4.07405 -0.11457 1.30377 +C 3.04143 -1.10227 0.82494 +C 3.67642 -2.30091 0.12827 +O 4.52944 -2.98818 1.04269 +H 0.53439 -0.67778 -0.48600 +H 0.60064 0.94076 -0.31037 +H 2.88406 0.09638 -1.08503 +H 2.47067 1.24648 1.82352 +H 3.55985 1.87629 0.56723 +H 4.90838 -0.07823 0.71492 +H 2.38020 -1.42351 1.64343 +H 4.28249 -1.99677 -0.73107 +H 2.91089 -2.99899 -0.22201 +H 4.84586 -2.31956 1.68055 + +17 +-1590.64 +N 1.05098 -0.13815 -0.09816 +C 2.51716 -0.07490 -0.02061 +C 3.33529 -0.71432 -1.12249 +N 2.64525 -1.37309 -2.23932 +C 3.25905 0.78498 -1.00936 +C 4.46037 1.55884 -0.58610 +O 5.23635 1.89120 -1.72885 +H 0.63374 0.66117 0.37875 +H 0.70432 -0.96663 0.38470 +H 2.92396 -0.14109 0.98628 +H 4.26717 -1.19112 -0.82763 +H 1.71964 -0.94055 -2.32837 +H 2.43887 -2.34093 -1.99425 +H 2.67531 1.33254 -1.74061 +H 5.09373 0.99782 0.10915 +H 4.15960 2.49039 -0.09686 +H 5.28051 1.09318 -2.28531 + +15 +-1469.39 +N 1.05636 -0.00141 0.27752 +C 2.46795 0.03740 -0.11659 +C 3.23890 1.05434 0.75164 +N 4.18521 -0.02630 0.99087 +C 3.25142 -1.07498 0.61188 +C 5.20670 -0.06396 1.88940 +O 5.73005 0.91040 2.41292 +H 0.53100 -0.76117 -0.15466 +H 0.54545 0.85172 0.04895 +H 2.65318 0.11265 -1.19313 +H 2.75637 1.40123 1.67138 +H 3.66881 1.89780 0.20561 +H 3.68988 -1.83536 -0.03913 +H 2.77477 -1.54475 1.47861 +H 5.53592 -1.09375 2.10584 + +17 +-1604.79 +N 0.99119 0.03751 -0.03742 +C 2.45081 0.01877 0.04352 +C 3.05161 1.10341 0.93596 +N 4.42957 0.63677 1.16848 +C 4.29127 -0.81529 1.39090 +C 3.01328 -1.26878 0.66525 +O 3.27654 -2.24162 -0.34561 +H 0.68171 -0.78691 -0.55554 +H 0.68356 0.84920 -0.57093 +H 2.83940 0.12906 -0.97790 +H 2.52271 1.18509 1.89392 +H 3.04102 2.08712 0.45559 +H 4.97202 0.78936 0.31829 +H 5.18577 -1.34617 1.04967 +H 4.18692 -0.99183 2.46760 +H 2.31452 -1.71026 1.38562 +H 3.97489 -1.88916 -0.92396 + +15 +-1503.21 +N 0.97483 0.02138 -0.03006 +C 2.43258 -0.00379 0.03627 +C 3.05179 1.12962 0.85759 +N 4.32816 0.59577 1.23081 +C 4.32010 -0.78474 1.23887 +O 5.22854 -1.48614 1.64776 +C 2.98426 -1.25949 0.71958 +H 0.63984 -0.78479 -0.55877 +H 0.66366 0.84635 -0.54253 +H 2.83268 0.04052 -0.98599 +H 2.49033 1.33988 1.77426 +H 3.18059 2.05126 0.28403 +H 5.08151 1.10632 1.67321 +H 3.10765 -2.08394 0.01313 +H 2.37339 -1.57734 1.57081 + +13 +-1350.16 +N 0.98622 0.02840 -0.06993 +C 2.32519 -0.01901 -0.03270 +C 3.14856 1.07912 -0.02225 +N 4.44720 0.62634 0.01723 +C 4.45795 -0.74625 0.03302 +C 3.15157 -1.15922 0.00067 +O 2.79237 -2.44918 -0.00849 +H 0.49732 0.91205 0.03914 +H 0.40192 -0.77531 0.12502 +H 2.93853 2.13863 -0.04005 +H 5.27056 1.21461 0.02886 +H 5.38487 -1.30152 0.05800 +H 1.82760 -2.49715 -0.10096 + +13 +-1354.71 +N 1.00393 0.03828 -0.01202 +C 2.33880 -0.01139 -0.00294 +C 3.16612 1.08051 0.00241 +N 4.45542 0.61167 0.01082 +C 4.44917 -0.75855 0.01103 +O 5.59622 -1.42163 0.01855 +C 3.13494 -1.17465 0.00236 +H 0.49140 0.91357 0.00097 +H 0.42247 -0.79242 0.00119 +H 2.96477 2.14211 0.00062 +H 5.29381 1.17478 0.01587 +H 5.37514 -2.37018 0.01665 +H 2.79096 -2.19869 -0.00016 + +18 +-1769.35 +C 1.00319 0.04664 0.00498 +C 2.52371 0.00927 0.08071 +C 3.08227 -1.13038 0.93456 +C 3.93273 -0.30342 1.88046 +C 4.56611 0.77973 0.97353 +N 3.10175 1.19946 0.77201 +C 2.99996 0.86382 2.26592 +H 0.62869 -0.84125 -0.51663 +H 0.66536 0.92898 -0.54876 +H 0.53251 0.06972 0.99307 +H 2.91913 -0.04562 -0.94144 +H 3.69373 -1.82094 0.34443 +H 2.31214 -1.69510 1.47060 +H 4.53546 -0.78397 2.64788 +H 5.08966 0.43613 0.07430 +H 5.19296 1.53181 1.47047 +H 3.42142 1.62756 2.93350 +H 2.00286 0.60698 2.63835 + +16 +-1566.12 +N 0.88533 0.12765 0.33355 +C 2.30461 0.03398 -0.03648 +C 3.13195 0.95484 0.88483 +O 3.39399 -0.15391 1.79758 +C 3.00029 -1.09136 0.75262 +C 2.50855 0.14437 -1.49056 +C 2.26110 -0.88265 -2.31508 +H 0.73039 0.04089 1.33915 +H 0.30557 -0.58627 -0.10279 +H 2.59956 1.77282 1.38063 +H 4.07120 1.33929 0.47086 +H 3.88604 -1.53782 0.28630 +H 2.36110 -1.89018 1.14206 +H 2.85317 1.09294 -1.89288 +H 1.90353 -1.84238 -1.95609 +H 2.40757 -0.77520 -3.38587 + +14 +-1410.16 +N 0.93645 -0.03277 0.22082 +C 2.38031 -0.00862 -0.04924 +C 3.06891 1.02600 0.85231 +O 3.68617 -0.01190 1.65936 +C 3.11100 -1.04413 0.81800 +C 2.65732 0.01710 -1.46050 +C 2.89672 0.03678 -2.63792 +H 0.70255 -0.12850 1.20844 +H 0.44928 -0.78492 -0.26330 +H 2.42228 1.66320 1.46525 +H 3.82870 1.65290 0.37330 +H 3.89446 -1.62414 0.31837 +H 2.49039 -1.72793 1.40717 +H 3.11135 0.05889 -3.68129 + +16 +-1572.1 +N 0.93240 -0.02687 -0.37398 +C 2.36637 -0.06987 -0.03139 +C 3.28428 -0.89089 -0.90230 +O 2.64302 -1.51338 -2.03347 +C 3.36179 0.61483 -0.93738 +C 4.51278 1.29322 -0.33075 +C 5.77809 1.22320 -0.76401 +H 0.52724 0.85612 -0.06004 +H 0.43254 -0.75540 0.13851 +H 2.57922 -0.07952 1.03537 +H 4.08567 -1.43896 -0.41895 +H 1.72162 -1.18806 -2.08060 +H 2.97843 1.10702 -1.82597 +H 4.30429 1.92216 0.53376 +H 6.04251 0.62248 -1.62911 +H 6.57189 1.76739 -0.26359 + +14 +-1418.74 +N 1.03837 -0.11871 -0.18313 +C 2.50872 -0.02759 -0.06569 +C 3.34813 -0.71856 -1.11187 +O 2.59352 -1.35197 -2.16616 +C 3.29112 0.78803 -1.06825 +C 4.44562 1.51069 -0.61471 +C 5.41223 2.11775 -0.24205 +H 0.60654 0.69288 0.26229 +H 0.70065 -0.92763 0.34192 +H 2.88487 -0.05693 0.95485 +H 4.26044 -1.20793 -0.78857 +H 1.64858 -1.12724 -2.04754 +H 2.72977 1.27203 -1.86192 +H 6.27140 2.65636 0.08210 + +16 +-1567.66 +N 0.92930 0.08908 0.14917 +C 2.38369 0.08704 -0.06294 +C 3.07368 1.04790 0.91461 +O 3.98272 -0.00626 1.34247 +C 3.06980 -1.00919 0.79048 +C 3.67308 -2.12032 0.00510 +C 4.98233 -2.17683 -0.26372 +H 0.45282 -0.68641 -0.31083 +H 0.47048 0.93487 -0.18844 +H 2.70756 0.17599 -1.10414 +H 2.48699 1.42104 1.76049 +H 3.61153 1.87632 0.44556 +H 2.45599 -1.41769 1.60567 +H 3.00654 -2.90370 -0.34155 +H 5.67221 -1.41106 0.08091 +H 5.39905 -3.00248 -0.83209 + +14 +-1409.92 +N 0.93467 0.11685 0.09927 +C 2.39071 -0.00580 -0.07251 +C 3.12531 0.95066 0.87744 +O 3.94259 -0.14425 1.38131 +C 2.97689 -1.10349 0.84759 +C 3.66559 -2.18701 0.18167 +C 4.23567 -3.09101 -0.36830 +H 0.41318 -0.65314 -0.32100 +H 0.54667 0.96698 -0.30937 +H 2.74324 0.00751 -1.10802 +H 2.54634 1.40707 1.68766 +H 3.73407 1.71416 0.38489 +H 2.31724 -1.44679 1.65554 +H 4.74894 -3.89109 -0.84869 + +16 +-1514.97 +N 0.95251 0.12096 0.07734 +C 2.40744 -0.00759 -0.06318 +C 3.12434 0.92542 0.92439 +O 3.88723 -0.18961 1.46829 +C 2.94637 -1.12740 0.84966 +C 3.69947 -2.25792 0.16439 +O 4.47749 -2.96493 1.12923 +H 0.42257 -0.62165 -0.37826 +H 0.57765 0.99605 -0.28981 +H 2.78824 0.01379 -1.08764 +H 2.52068 1.39978 1.70549 +H 3.77845 1.67031 0.46241 +H 2.24720 -1.50126 1.61009 +H 4.38131 -1.88131 -0.60497 +H 3.00621 -2.96277 -0.30352 +H 4.91867 -2.27702 1.66575 + +16 +-1519.19 +N 1.05828 -0.14789 -0.16071 +C 2.52509 -0.07316 -0.06267 +C 3.34108 -0.68329 -1.17809 +O 2.57311 -1.22492 -2.26770 +C 3.27490 0.81222 -1.02229 +C 4.47684 1.56555 -0.56969 +O 5.25243 1.93982 -1.69846 +H 0.63051 0.64824 0.31564 +H 0.71458 -0.97674 0.32853 +H 2.92345 -0.17165 0.94436 +H 4.25985 -1.19318 -0.91121 +H 1.63089 -1.00349 -2.12137 +H 2.69983 1.37810 -1.74641 +H 5.10862 0.97833 0.10478 +H 4.17659 2.47817 -0.04654 +H 5.35677 1.14642 -2.25247 + +16 +-1580.63 +N 1.07809 0.14332 0.18302 +C 2.49770 -0.07327 -0.08797 +C 2.83102 -1.48975 -0.60949 +O 3.07604 -1.39435 -2.02663 +C 3.35773 -0.01404 -2.34517 +C 2.19566 0.91260 -2.50756 +C 2.93330 0.83779 -1.18951 +H 0.93820 1.09782 0.50790 +H 0.77103 -0.47283 0.93234 +H 3.05923 0.11792 0.83323 +H 2.03429 -2.21647 -0.42333 +H 3.74942 -1.86081 -0.14069 +H 4.28145 0.22008 -2.85884 +H 2.33491 1.79890 -3.11462 +H 1.20479 0.47959 -2.57862 +H 3.56793 1.65448 -0.88068 + +16 +-1587.63 +N 0.97342 0.01458 -0.03874 +C 2.42684 -0.00811 0.01437 +C 3.03372 1.07104 0.91010 +O 4.36028 0.61012 1.20688 +C 4.26282 -0.81626 1.36312 +C 3.01818 -1.23296 0.63775 +C 2.52186 -2.47956 0.64123 +H 0.65904 -0.68248 -0.71086 +H 0.66292 0.91431 -0.40066 +H 2.83848 0.09636 -0.99746 +H 2.48941 1.19244 1.85519 +H 3.08775 2.04413 0.41175 +H 5.16227 -1.27050 0.93848 +H 4.19949 -1.04079 2.43284 +H 1.59579 -2.72415 0.13215 +H 3.02934 -3.28589 1.16174 + +18 +-1781.28 +C 1.02390 -0.00106 0.39862 +C 2.50702 -0.01745 0.02044 +C 2.89864 -1.35290 -0.61157 +C 2.66978 -1.12354 -2.07349 +C 3.68780 -0.41015 -2.91335 +N 2.54719 0.32310 -2.36879 +C 2.81949 1.00158 -1.08417 +H 0.74470 0.97330 0.81419 +H 0.81338 -0.76140 1.15837 +H 0.37628 -0.19806 -0.46277 +H 3.10090 0.17855 0.92008 +H 2.30722 -2.19119 -0.23011 +H 3.95666 -1.57289 -0.42758 +H 1.92944 -1.76305 -2.53282 +H 4.67339 -0.21313 -2.50948 +H 3.66615 -0.57683 -3.98416 +H 3.86442 1.33138 -1.02348 +H 2.19513 1.89680 -0.99555 + +13 +-1343.78 +N 0.96579 0.03205 -0.08117 +C 2.31295 -0.00284 -0.04177 +C 3.16465 1.07499 -0.06655 +O 4.45917 0.65512 0.00748 +C 4.42738 -0.70607 0.07563 +C 3.12887 -1.15289 0.04116 +N 2.71656 -2.43717 0.07241 +H 0.47162 0.90357 0.08549 +H 0.44444 -0.78022 0.23289 +H 3.02623 2.14451 -0.12458 +H 5.39064 -1.18989 0.13729 +H 1.77962 -2.65886 -0.24805 +H 3.37675 -3.19016 -0.09371 + +17 +-1603.15 +N 1.06846 -0.01487 -0.24432 +C 2.50394 0.01734 0.03389 +C 2.94441 1.07317 1.04201 +O 4.23275 0.65569 1.52210 +C 4.36134 -0.76047 1.28466 +C 3.03424 -1.25407 0.70488 +N 3.14805 -2.40502 -0.19639 +H 0.86506 -0.74970 -0.91902 +H 0.78164 0.86282 -0.67648 +H 3.04253 0.18498 -0.90862 +H 2.26957 1.12695 1.90356 +H 3.02395 2.06982 0.59867 +H 5.19544 -0.90019 0.58794 +H 4.61094 -1.26338 2.22433 +H 2.37573 -1.53374 1.53772 +H 3.71571 -2.15598 -1.00577 +H 2.22135 -2.62982 -0.55582 + +12 +-1270.29 +N 0.96696 0.02303 -0.05157 +C 2.31048 -0.02113 -0.02268 +C 3.16156 1.06025 -0.01256 +O 4.45952 0.64457 0.01882 +C 4.43578 -0.71784 0.02571 +C 3.13923 -1.16016 0.00040 +O 2.78606 -2.45548 -0.00779 +H 0.46444 0.90361 0.02418 +H 0.37527 -0.78881 0.07928 +H 3.01929 2.13066 -0.02266 +H 5.39900 -1.20755 0.04495 +H 1.81994 -2.51615 -0.07126 + +16 +-1533. +N 0.99763 0.02949 -0.09254 +C 2.45420 0.02029 0.03932 +C 3.01841 1.09353 0.95663 +O 4.33876 0.64114 1.29240 +C 4.30209 -0.79412 1.33722 +C 2.99797 -1.25222 0.68636 +O 3.19724 -2.28642 -0.27744 +H 0.70846 -0.80635 -0.60362 +H 0.70410 0.82889 -0.65253 +H 2.88989 0.12634 -0.96292 +H 2.44495 1.19124 1.88512 +H 3.07629 2.07344 0.47325 +H 5.19476 -1.18755 0.83950 +H 4.33669 -1.09944 2.38943 +H 2.31843 -1.64172 1.45385 +H 3.84897 -1.96738 -0.92748 + +16 +-1518.31 +N 0.82387 0.19451 -0.19974 +C 2.27185 0.09759 0.13713 +C 2.56656 0.08481 1.63059 +O 1.63146 -0.78216 2.27495 +C 3.13708 -0.76204 -0.75352 +C 3.27960 0.73088 -0.80126 +O 4.47229 1.26082 -0.20618 +H 0.67635 0.09669 -1.20425 +H 0.48438 1.12951 0.03600 +H 2.44034 1.08972 2.04725 +H 3.57657 -0.26726 1.86229 +H 0.85417 -0.78055 1.68031 +H 2.67839 -1.25911 -1.59924 +H 3.92847 -1.34143 -0.29165 +H 2.89876 1.24075 -1.68030 +H 5.22640 1.20228 -0.81889 + +16 +-1523.12 +N 1.03068 0.01808 0.23381 +C 2.47986 0.02749 -0.01022 +C 3.15223 1.04011 0.95887 +O 2.34727 1.49249 2.07109 +C 4.18868 -0.06381 1.27917 +C 3.15137 -1.11119 0.81245 +O 3.64903 -2.23596 0.05984 +H 0.58094 -0.83299 -0.11215 +H 0.54270 0.78659 -0.23031 +H 2.78261 0.09908 -1.05832 +H 3.59058 1.90657 0.45270 +H 1.50922 0.99971 1.94635 +H 5.09287 -0.01323 0.66320 +H 4.48266 -0.14030 2.32972 +H 2.54442 -1.47629 1.65322 +H 4.25598 -1.86476 -0.60208 + +18 +-1716.37 +N 0.97321 -0.08111 0.11185 +C 2.43266 -0.04366 -0.09498 +C 2.81505 -0.01716 -1.56885 +O 2.07216 1.00988 -2.22424 +C 3.03498 1.04804 0.83079 +C 4.10262 0.00868 1.23894 +C 3.10288 -1.09444 0.82611 +H 0.68227 0.00065 1.08720 +H 0.53825 -0.94047 -0.22742 +H 2.57042 -0.96777 -2.05335 +H 3.88099 0.17720 -1.71610 +H 1.22066 1.04984 -1.74297 +H 2.40975 1.36735 1.67420 +H 3.42526 1.94104 0.33353 +H 5.00746 0.03848 0.62106 +H 4.39277 0.01546 2.29271 +H 3.54844 -1.95890 0.32479 +H 2.49577 -1.45489 1.66600 + +16 +-1597.33 +N 1.05535 0.03592 0.60701 +C 2.41936 0.00092 0.06119 +C 2.70932 1.19246 -0.86651 +O 4.05259 1.18486 -1.37517 +C 4.48124 -0.03575 -1.82166 +C 3.88111 -1.20604 -1.57549 +C 2.66638 -1.30720 -0.70987 +H 0.93295 0.88001 1.16597 +H 0.92328 -0.74980 1.24313 +H 3.12712 0.04033 0.89968 +H 2.58082 2.13363 -0.32017 +H 2.01532 1.21464 -1.71706 +H 5.39278 0.06242 -2.39878 +H 4.28996 -2.12206 -1.99482 +H 1.80791 -1.55468 -1.34784 +H 2.78970 -2.13120 0.00178 + +16 +-1595.56 +N 1.00756 0.03549 -0.14315 +C 2.45338 -0.02943 0.07007 +C 3.01136 1.06845 0.97058 +O 4.28192 0.58933 1.44502 +C 4.16952 -0.79337 1.43368 +C 5.14005 -1.56464 1.93219 +C 2.90441 -1.28167 0.80361 +H 0.71424 -0.73703 -0.74092 +H 0.77163 0.89193 -0.64266 +H 2.95838 0.01505 -0.90531 +H 2.37147 1.26064 1.83999 +H 3.15613 2.00847 0.42968 +H 5.06326 -2.64603 1.92681 +H 6.02773 -1.11962 2.36871 +H 3.06107 -2.11994 0.11672 +H 2.19243 -1.57893 1.58075 + +16 +-1588.78 +N 0.92866 -0.07179 -0.08942 +C 2.37289 -0.02654 0.13724 +C 3.03617 1.24682 -0.45061 +O 3.20395 1.16165 -1.86883 +C 4.08976 0.10261 -2.24153 +C 3.77988 -1.18803 -1.54097 +C 2.97866 -1.25794 -0.46539 +H 0.50763 0.81120 0.18783 +H 0.51398 -0.79545 0.49168 +H 2.54727 -0.02338 1.21969 +H 2.42698 2.13234 -0.23559 +H 4.01779 1.41806 0.01177 +H 5.12138 0.40675 -2.03266 +H 3.99353 -0.03408 -3.32345 +H 4.21668 -2.09322 -1.95097 +H 2.75753 -2.21915 -0.01241 + +16 +-1638.57 +C 1.04176 0.04197 0.54788 +C 2.29076 -0.04383 0.07182 +C 3.03903 -1.31592 -0.18743 +C 4.08954 -0.92666 -1.18580 +C 5.26406 -0.07722 -0.78971 +N 4.09595 0.53861 -1.41789 +C 3.11749 1.10138 -0.45508 +H 0.53963 0.99999 0.64139 +H 0.48881 -0.84398 0.84301 +H 2.38480 -2.09279 -0.59521 +H 3.50781 -1.68614 0.73038 +H 4.14310 -1.55133 -2.06581 +H 5.45238 0.11953 0.25861 +H 6.15288 -0.12547 -1.40798 +H 3.62965 1.61908 0.36501 +H 2.48646 1.82912 -0.97645 + +15 +-1470.47 +N 1.13440 0.03113 0.49227 +C 2.31985 0.03479 -0.01773 +C 3.12292 -1.26420 -0.10691 +O 4.12542 -1.26054 -1.12698 +C 4.91770 -0.06893 -1.06159 +C 4.05392 1.17523 -1.30151 +N 2.90258 1.21816 -0.41250 +H 0.77271 0.98329 0.43458 +H 2.45481 -2.10883 -0.28058 +H 3.61927 -1.41888 0.86357 +H 5.42372 -0.02192 -0.09107 +H 5.68372 -0.13680 -1.83852 +H 4.65192 2.08570 -1.18074 +H 3.67458 1.15902 -2.33005 +H 2.98414 1.88722 0.34625 + +13 +-1341.07 +N 0.88218 -0.11125 0.00596 +C 2.17794 -0.08654 -0.00851 +C 2.97864 1.23483 -0.04015 +O 4.40667 1.18613 -0.00258 +C 4.96633 -0.06886 0.00572 +C 4.27631 -1.21457 0.00503 +N 2.91357 -1.23428 -0.00242 +H 0.50842 0.84416 -0.00328 +H 2.64628 1.84290 0.80959 +H 2.69067 1.76923 -0.95313 +H 6.04651 -0.01433 0.01770 +H 4.75943 -2.18511 0.01494 +H 2.41804 -2.11609 0.01966 + +13 +-1349.49 +N 1.03657 -0.03450 -0.12658 +C 2.36581 0.09771 -0.06837 +C 3.19689 1.19247 -0.02025 +C 4.50718 0.67662 0.03529 +N 5.64324 1.38795 0.09226 +C 4.39598 -0.69193 0.02107 +O 3.08498 -1.05255 -0.04201 +H 0.43511 0.73849 0.13462 +H 0.64794 -0.95159 0.06866 +H 2.88731 2.22643 -0.02768 +H 5.65427 2.39790 -0.01058 +H 6.55871 0.95462 0.02053 +H 5.10240 -1.50806 0.04842 + +17 +-1583.17 +N 0.94163 -0.08870 0.09266 +C 2.40914 -0.04689 -0.11360 +C 2.79564 -0.03113 -1.58269 +O 2.04707 0.98169 -2.25697 +C 3.03241 1.02952 0.80555 +N 3.94647 0.00842 1.36254 +C 3.10458 -1.07081 0.80987 +H 0.66846 0.01713 1.07259 +H 0.51675 -0.96781 -0.20616 +H 2.56323 -0.98932 -2.06009 +H 3.86167 0.17099 -1.72816 +H 1.17787 0.99522 -1.80678 +H 2.37298 1.46415 1.56668 +H 3.54312 1.85348 0.29551 +H 4.88242 0.04667 0.95665 +H 3.66859 -1.86110 0.30260 +H 2.47212 -1.54477 1.57074 + +12 +-1277.04 +N 0.98159 0.03592 -0.00818 +C 2.32063 -0.02248 -0.00135 +C 3.18721 1.04357 0.00253 +O 4.47359 0.59885 0.00955 +C 4.41294 -0.75625 0.00975 +O 5.59088 -1.35331 0.01612 +C 3.10786 -1.19208 0.00308 +H 0.47071 0.91383 -0.00245 +H 0.39228 -0.79048 -0.00169 +H 3.06661 2.11668 0.00125 +H 5.41598 -2.30756 0.01516 +H 2.77263 -2.21741 0.00158 + +16 +-1529.77 +N 0.98839 0.00412 0.09303 +C 2.45606 -0.00559 -0.02087 +C 2.95892 -1.33819 -0.59944 +O 2.64864 -1.46641 -1.98508 +C 3.16155 -0.37034 -2.72949 +O 2.63951 0.88051 -2.30355 +C 2.94924 1.12854 -0.93413 +H 0.66537 0.88497 0.48491 +H 0.67153 -0.74507 0.70304 +H 2.86516 0.13262 0.98623 +H 2.51189 -2.18748 -0.07093 +H 4.04614 -1.42164 -0.47442 +H 4.25808 -0.36078 -2.69040 +H 2.87120 -0.51326 -3.77435 +H 4.03565 1.25068 -0.83695 +H 2.49510 2.08449 -0.65059 + +16 +-1515.64 +N 0.92089 -0.10347 0.15421 +C 2.38454 -0.03472 -0.10808 +C 2.72160 -0.00486 -1.58173 +O 1.94937 1.01182 -2.22032 +C 3.01223 1.03021 0.81517 +O 3.30948 0.01067 1.81656 +C 3.12480 -1.02573 0.81130 +H 0.69807 0.00151 1.14910 +H 0.50013 -0.99476 -0.11405 +H 2.47993 -0.95929 -2.06182 +H 3.78120 0.20389 -1.75772 +H 1.07901 0.99320 -1.77237 +H 2.34815 1.80725 1.20577 +H 3.93607 1.49395 0.45320 +H 4.09201 -1.38453 0.44383 +H 2.54820 -1.87225 1.19564 + +14 +-1427.57 +N 0.99466 0.00952 -0.09245 +C 2.44483 -0.00873 0.06000 +C 3.00386 1.08426 0.95329 +O 4.27394 0.58996 1.38240 +C 4.26782 -0.77424 1.28884 +O 5.19397 -1.48765 1.63795 +C 2.95739 -1.25673 0.74458 +H 0.69400 -0.76796 -0.68213 +H 0.70182 0.85973 -0.57544 +H 2.91067 0.06867 -0.93129 +H 2.38808 1.27165 1.84067 +H 3.13778 2.02543 0.41188 +H 3.10211 -2.07529 0.03561 +H 2.32692 -1.57708 1.57954 + +15 +-1441.72 +N 0.94245 0.01674 0.38157 +C 2.38712 0.01229 0.11284 +C 2.83181 1.20288 -0.73350 +O 4.23359 1.05624 -0.96361 +N 4.52013 0.00148 -1.85105 +C 3.85359 -1.09012 -1.62184 +C 2.81577 -1.28970 -0.55493 +H 0.68265 0.87586 0.86471 +H 0.70635 -0.74782 1.01211 +H 2.90680 0.07525 1.07700 +H 2.67604 2.14228 -0.19289 +H 2.29802 1.27204 -1.69065 +H 4.06830 -1.96122 -2.26267 +H 1.96954 -1.79028 -1.03914 +H 3.21109 -1.99447 0.18347 + +13 +-1334.65 +N 1.21804 0.07072 0.75789 +C 2.29869 -0.03906 0.08090 +N 3.03048 -1.16754 -0.15756 +C 4.05089 -0.86065 -1.14811 +C 5.17303 0.08848 -0.84372 +C 3.90465 0.61722 -1.44137 +O 2.83496 1.05304 -0.55385 +H 0.94695 1.05957 0.71235 +H 2.53746 -2.04512 -0.06019 +H 4.12527 -1.54488 -1.98280 +H 5.38569 0.31987 0.19338 +H 6.05214 0.05105 -1.47558 +H 3.89446 0.94158 -2.47334 + +16 +-1643.68 +C 0.93542 -0.06422 0.25566 +C 2.37637 0.09363 -0.04675 +C 3.12508 1.20439 0.00596 +C 4.50682 0.94312 -0.36579 +C 5.32517 -0.02939 0.44043 +N 4.60142 -0.49709 -0.74159 +C 3.24864 -1.05746 -0.45892 +H 0.76265 -0.96964 0.84353 +H 0.35828 -0.13868 -0.66870 +H 0.55100 0.78283 0.83281 +H 2.76587 2.18716 0.27444 +H 4.99947 1.62847 -1.04464 +H 6.40264 0.01782 0.34266 +H 4.97403 -0.34154 1.41560 +H 3.29916 -1.82178 0.32246 +H 2.85960 -1.51790 -1.37227 + +13 +-1330.69 +N 1.15733 0.10439 0.47268 +C 2.33740 -0.14016 0.04580 +N 2.91670 -1.35564 -0.16997 +C 4.10310 -1.28443 -1.01557 +C 4.42566 0.18314 -1.04324 +O 3.53227 1.03099 -1.77337 +C 3.29290 0.90787 -0.36289 +H 0.99146 1.11552 0.49598 +H 2.27319 -2.12739 -0.29542 +H 4.91703 -1.86365 -0.57073 +H 3.88965 -1.66131 -2.02057 +H 5.44980 0.47011 -0.88056 +H 3.51384 1.73078 0.29951 + +11 +-1224.18 +N 1.09412 -0.08063 0.29931 +C 2.34431 -0.08217 0.00740 +N 3.20986 -1.11197 -0.19492 +C 4.45977 -0.64512 -0.50240 +C 4.55417 0.69618 -0.52732 +C 3.18850 1.18253 -0.19605 +O 2.79498 2.32164 -0.10202 +H 0.78476 0.90135 0.36928 +H 2.94880 -2.08558 -0.15064 +H 5.25484 -1.35328 -0.69749 +H 5.39571 1.32894 -0.73540 + +13 +-1359.63 +N 1.13079 0.04993 0.38343 +C 2.38258 0.06437 0.09997 +N 3.20771 1.14519 0.01452 +C 4.39438 0.81238 -0.75921 +C 4.56002 -0.71728 -0.64250 +C 3.17213 -1.16477 -0.28110 +O 2.71886 -2.29049 -0.24901 +H 0.80372 -0.92825 0.34315 +H 2.74677 2.03732 -0.13005 +H 4.23820 1.09609 -1.80628 +H 5.27570 1.34130 -0.38498 +H 4.89273 -1.15923 -1.58401 +H 5.24103 -0.97741 0.17279 + +11 +-1208.65 +N 0.95527 -0.05271 -0.13321 +C 2.23025 -0.06844 0.01402 +O 2.91095 1.11771 0.04933 +C 4.29606 1.07544 0.21432 +C 4.99116 -0.05080 0.33781 +C 4.15597 -1.24934 0.28163 +N 2.87834 -1.26071 0.13185 +H 0.68157 0.93019 -0.20018 +H 4.71321 2.07254 0.22741 +H 6.06042 -0.11462 0.46703 +H 4.69356 -2.20682 0.37820 + +15 +-1488.31 +N 1.22604 0.03741 0.62335 +C 2.33878 -0.01134 -0.01315 +N 3.01537 -1.15873 -0.22196 +C 4.09909 -1.29927 -1.14995 +C 4.92155 -0.03020 -1.11256 +C 3.98835 1.13869 -1.35862 +O 2.84762 1.14727 -0.48005 +H 0.95551 1.02702 0.63503 +H 2.48848 -1.98904 0.02218 +H 4.71690 -2.16018 -0.87571 +H 3.70508 -1.47912 -2.15639 +H 5.38586 0.07546 -0.12420 +H 5.72142 -0.05600 -1.85966 +H 4.52527 2.08045 -1.20448 +H 3.61477 1.13902 -2.38864 + +13 +-1349.27 +N 0.91028 -0.04206 0.00694 +C 2.19552 -0.05511 -0.00084 +N 2.94459 -1.18379 0.01109 +C 4.30117 -1.22429 0.00586 +C 5.00171 -0.09094 -0.01515 +C 4.28293 1.22113 -0.03360 +O 2.83481 1.13759 -0.02212 +H 0.64381 0.94905 -0.00562 +H 2.42792 -2.05332 0.02761 +H 4.75405 -2.20984 0.01969 +H 6.08550 -0.09833 -0.01962 +H 4.57622 1.81354 0.83888 +H 4.56420 1.78223 -0.93023 + +11 +-1234.76 +N 1.09733 -0.04812 -0.27176 +C 2.34403 0.02005 -0.00871 +N 3.12744 -1.04927 0.21486 +C 4.39482 -0.64808 0.46487 +O 5.36057 -1.34449 0.70790 +C 4.40599 0.81762 0.39045 +C 3.16540 1.22035 0.10403 +H 0.78648 -1.02217 -0.28721 +H 2.85655 -2.01632 0.20762 +H 5.28650 1.41374 0.54751 +H 2.79451 2.22126 -0.02775 + +13 +-1352.8 +N 0.97787 -0.05369 0.08520 +C 2.31646 0.04965 0.03731 +C 3.14329 1.14460 0.01136 +O 2.69365 2.40876 0.01646 +C 4.48087 0.70007 -0.02064 +C 4.43647 -0.67917 -0.01722 +N 3.11601 -1.06187 0.01565 +H 0.42706 0.79706 -0.02429 +H 0.46936 -0.90817 -0.10912 +H 3.44716 3.02087 0.00916 +H 5.37983 1.30113 -0.04192 +H 5.22389 -1.42072 -0.03180 +H 2.78045 -2.01265 0.03619 + +13 +-1293.85 +N 1.21974 0.05525 0.43021 +C 2.36314 -0.13617 -0.11537 +N 2.91647 -1.30595 -0.54992 +O 4.31035 -1.19218 -0.73334 +C 4.61299 0.22575 -0.62962 +C 4.00972 1.16348 -1.63603 +C 3.33211 0.94842 -0.30617 +H 1.09218 1.04735 0.65306 +H 2.59804 -2.14925 -0.08625 +H 5.52226 0.52091 -0.12122 +H 4.50424 2.11218 -1.80389 +H 3.55391 0.73813 -2.52227 +H 3.37879 1.72943 0.44092 + +13 +-1305.16 +N 0.94523 -0.00113 -0.03944 +C 2.24077 0.02266 -0.05144 +N 2.96069 1.19068 -0.20375 +O 4.19127 1.16922 0.48511 +C 5.00364 0.10267 -0.03980 +C 4.28588 -1.21259 0.03679 +C 2.94785 -1.27550 0.07274 +H 0.57856 0.94441 -0.15938 +H 2.43903 2.03811 -0.00745 +H 5.90437 0.05970 0.58053 +H 5.30740 0.33321 -1.06689 +H 4.87690 -2.12061 0.06669 +H 2.37290 -2.18774 0.13796 + +18 +-1784.49 +C 1.01256 0.03122 0.27543 +C 2.52509 0.00447 0.04428 +C 2.95910 -1.30147 -0.65104 +C 2.78149 -1.01372 -2.11461 +N 3.80844 -0.35196 -2.89900 +C 2.78020 0.47652 -2.29564 +C 2.95640 1.10723 -0.94635 +H 0.70943 0.97764 0.73691 +H 0.70983 -0.78177 0.94482 +H 0.45149 -0.07936 -0.65965 +H 3.02554 0.12232 1.01171 +H 2.36464 -2.16188 -0.32813 +H 4.01254 -1.51658 -0.43251 +H 2.02922 -1.60091 -2.62210 +H 4.69121 -0.28946 -2.39030 +H 2.02696 0.92373 -2.92874 +H 4.00962 1.36969 -0.78309 +H 2.36072 2.01804 -0.83598 + +23 +-2191.69 +C 0.95827 -0.05110 -0.01178 +C 2.47764 -0.01436 0.01898 +C 3.00535 1.41973 -0.00810 +C 4.53480 1.44705 0.01182 +C 5.06927 2.88056 0.00193 +C 6.59767 2.90125 0.00629 +C 7.13678 4.32250 0.00884 +H 0.60371 -1.08658 0.01330 +H 0.57264 0.41763 -0.92309 +H 0.53482 0.47377 0.85073 +H 2.86779 -0.57151 -0.84054 +H 2.83085 -0.52357 0.92308 +H 2.61597 1.97129 0.85639 +H 2.64083 1.92979 -0.90791 +H 4.92210 0.90475 -0.85924 +H 4.89996 0.92646 0.90531 +H 4.69100 3.41929 0.87929 +H 4.69700 3.40629 -0.88563 +H 6.97908 2.37388 -0.87563 +H 6.97516 2.37229 0.88911 +H 6.80057 4.87186 -0.87648 +H 8.23128 4.31261 0.00709 +H 6.80368 4.86693 0.89854 + +19 +-1897.37 +C 1.25949 0.16496 0.10067 +C 0.90477 -0.01279 1.54799 +C 0.20801 -1.26618 2.01247 +C 1.63721 -1.01108 2.40557 +C 2.55582 0.90263 -0.07007 +C 3.81455 0.16039 -0.44059 +C 3.15188 1.06226 -1.44459 +H 1.30031 -0.80640 -0.41055 +H 0.45950 0.73913 -0.38347 +H 0.61175 0.92424 2.00827 +H 0.01669 -2.05605 1.29615 +H -0.55390 -1.16807 2.77664 +H 1.84098 -0.73701 3.43515 +H 2.40794 -1.62161 1.94883 +H 2.63831 1.75305 0.59776 +H 3.76076 -0.90856 -0.60997 +H 4.74608 0.49054 0.00411 +H 3.63707 2.00357 -1.67874 +H 2.64657 0.60377 -2.28631 + +13 +-1329.06 +N 1.24915 0.15158 0.29884 +C 2.38983 -0.06407 -0.25027 +O 2.60753 -1.24795 -0.89495 +C 3.98928 -1.32228 -1.25050 +C 4.54406 0.01491 -0.91884 +C 3.98103 1.24929 -1.54817 +N 3.48294 0.77826 -0.25075 +H 1.30227 1.07601 0.73566 +H 4.46266 -2.11885 -0.66855 +H 4.07663 -1.54823 -2.31726 +H 5.48753 0.02571 -0.39719 +H 4.53887 2.17187 -1.47268 +H 3.26589 1.17678 -2.35679 + +12 +-1275.87 +N 0.99659 -0.06916 0.13574 +C 2.32512 0.08086 0.07551 +C 3.14756 1.18184 0.02590 +O 2.71195 2.45301 0.02379 +C 4.47468 0.71180 -0.02456 +C 4.37578 -0.66270 -0.00998 +O 3.07224 -1.05306 0.04593 +H 0.41269 0.72832 -0.09233 +H 0.60506 -0.97200 -0.10541 +H 3.46907 3.06161 0.00821 +H 5.39054 1.28165 -0.06844 +H 5.09811 -1.46658 -0.03381 + +18 +-1717.26 +N 1.82744 -0.05748 1.32255 +C 2.27074 0.19546 -0.04062 +C 3.28758 1.28775 0.00686 +C 3.35512 2.32410 -1.09050 +C 2.87134 2.71565 0.28308 +C 3.70539 3.56328 1.18223 +O 3.27654 4.91291 1.06770 +H 1.11056 -0.78272 1.30972 +H 1.36816 0.77988 1.68276 +H 1.41406 0.46383 -0.66654 +H 2.72104 -0.71103 -0.45450 +H 4.22653 0.93929 0.42645 +H 2.62331 2.28319 -1.89038 +H 4.33783 2.64987 -1.41308 +H 1.81295 2.91371 0.41711 +H 4.77027 3.51405 0.93456 +H 3.57966 3.25252 2.22289 +H 3.35522 5.14998 0.12734 + +18 +-1719.23 +N 2.13906 -0.39745 -1.38720 +C 2.37868 0.04813 -0.01702 +C 3.18465 1.33742 -0.01523 +C 2.46223 2.62648 -0.48674 +C 3.21138 3.37782 0.63083 +C 3.33162 2.02652 1.37285 +O 4.56272 1.78584 2.07864 +H 1.58636 -1.25446 -1.36766 +H 3.02587 -0.64982 -1.82282 +H 2.91813 -0.73459 0.52761 +H 1.41411 0.19110 0.48246 +H 4.15895 1.20157 -0.50848 +H 1.37444 2.61514 -0.35007 +H 2.68812 2.95098 -1.50586 +H 4.16975 3.80513 0.31416 +H 2.63111 4.14947 1.14368 +H 2.47933 1.84390 2.04003 +H 5.27141 2.03112 1.45967 + +14 +-1471.41 +N 2.21053 -0.45019 -1.32386 +C 2.49676 0.01358 0.03100 +C 2.87106 1.44960 0.02371 +C 2.14286 2.61900 -0.05485 +C 3.08151 3.67784 -0.01999 +C 4.32020 3.08842 0.07431 +O 4.20392 1.73575 0.10017 +H 2.09702 -1.46124 -1.30700 +H 3.03268 -0.26665 -1.89934 +H 3.30736 -0.58637 0.45915 +H 1.61169 -0.13625 0.65817 +H 1.06720 2.68907 -0.13615 +H 2.88053 4.73866 -0.06442 +H 5.32973 3.47102 0.12714 + +10 +-1208.07 +N 0.96953 -0.13146 -0.00659 +C 2.12850 -0.05470 -0.00247 +C 3.54199 0.07134 0.00244 +C 4.36234 1.17683 0.00291 +C 5.68976 0.67794 0.00902 +C 5.58567 -0.69471 0.01189 +O 4.27939 -1.07287 0.00793 +H 4.04587 2.21091 -0.00073 +H 6.60956 1.24691 0.01111 +H 6.30595 -1.50191 0.01648 + +18 +-1732.85 +N 1.92294 -0.28636 -1.34740 +C 2.41334 0.13726 -0.03532 +C 3.15773 1.47715 -0.07440 +C 2.30337 2.65451 -0.51770 +C 3.01614 3.80970 0.13970 +C 3.42716 3.20943 1.46674 +O 3.64416 1.80826 1.24354 +H 1.45399 -1.18662 -1.24847 +H 2.71677 -0.45148 -1.96593 +H 3.07656 -0.63498 0.37244 +H 1.56912 0.20518 0.66098 +H 4.04075 1.39133 -0.72102 +H 1.28619 2.57514 -0.11675 +H 2.23876 2.75014 -1.60480 +H 3.90649 4.07720 -0.44273 +H 2.39734 4.70462 0.24905 +H 4.33654 3.66315 1.86897 +H 2.62918 3.30766 2.20943 + +14 +-1466.89 +N 1.00000 0.00000 0.00000 +C 2.15101 0.00000 0.00000 +C 3.59501 0.00000 0.00000 +C 4.16867 1.13897 0.82860 +C 5.54492 0.62032 1.15840 +C 5.28519 -0.85658 1.36950 +O 4.15841 -1.20874 0.55479 +H 3.96799 0.07014 -1.02912 +H 3.60006 1.28236 1.75709 +H 4.18089 2.09285 0.29249 +H 6.21126 0.76587 0.29869 +H 6.00072 1.10308 2.02698 +H 6.14519 -1.47113 1.09151 +H 5.02571 -1.06855 2.41088 + +12 +-1328.72 +N 1.00000 0.00000 0.00000 +C 2.15101 0.00000 0.00000 +C 3.55701 0.00000 0.00000 +C 4.31209 -1.09778 -0.01822 +C 5.73653 -0.69975 -0.01430 +C 5.62057 0.79715 -0.27763 +O 4.26652 1.20034 0.01173 +H 3.95299 -2.11645 -0.01866 +H 6.19135 -0.90539 0.95995 +H 6.32264 -1.19841 -0.79141 +H 5.82720 1.03126 -1.32834 +H 6.31181 1.37556 0.34415 + +12 +-1326.29 +N 1.00000 0.00000 0.00000 +C 2.15101 0.00000 0.00000 +C 3.59501 0.00000 0.00000 +C 4.16129 -1.24842 -0.69482 +C 4.63217 -0.68874 -1.98497 +C 4.57561 0.63545 -1.91029 +O 4.10063 1.15714 -0.72554 +H 3.97055 0.06347 1.02773 +H 3.42469 -2.04709 -0.82714 +H 5.01528 -1.65307 -0.14022 +H 4.99193 -1.25973 -2.82680 +H 4.87362 1.36645 -2.64482 + +16 +-1643.82 +C 1.01737 0.01542 0.50351 +C 2.29160 0.00231 0.09426 +C 3.09403 -1.24084 -0.23434 +C 4.22240 -0.77891 -1.12214 +N 5.35979 -0.02694 -0.59781 +C 4.23237 0.72026 -1.14502 +C 3.10903 1.22286 -0.27253 +H 0.48422 0.94870 0.65712 +H 0.47324 -0.90588 0.68606 +H 2.47767 -1.98019 -0.75535 +H 3.49453 -1.69055 0.67995 +H 4.35153 -1.32796 -2.04270 +H 5.35035 -0.01190 0.42495 +H 4.36751 1.24046 -2.08221 +H 3.51476 1.69720 0.62776 +H 2.50070 1.95448 -0.81677 + +16 +-1594.53 +N 2.37453 -0.37419 1.46069 +C 2.58086 0.00474 0.06588 +C 3.09968 1.40342 -0.03960 +C 4.26818 1.80385 -0.53767 +C 4.37519 3.27072 -0.39606 +C 2.95936 3.63250 0.03749 +O 2.28402 2.42638 0.44730 +H 1.80028 -1.21304 1.49295 +H 1.82357 0.36432 1.90056 +H 1.63053 -0.06382 -0.47530 +H 3.27340 -0.70543 -0.39829 +H 5.03745 1.15918 -0.93453 +H 5.10987 3.53313 0.37180 +H 4.64806 3.77076 -1.32936 +H 2.39255 4.07419 -0.79095 +H 2.95875 4.34475 0.86915 + +16 +-1593.2 +N 3.09090 -1.05744 -0.53255 +C 2.42144 0.09671 0.07125 +C 3.24681 1.38792 -0.00876 +C 3.50331 1.86412 -1.44497 +C 3.27995 3.32171 -1.30437 +C 2.74370 3.55210 -0.11195 +O 2.54758 2.45015 0.69129 +H 2.48368 -1.87294 -0.44687 +H 3.93076 -1.27957 0.00223 +H 2.19470 -0.12505 1.12095 +H 1.45213 0.24869 -0.41848 +H 4.20349 1.24286 0.51246 +H 2.79813 1.44105 -2.16794 +H 4.52169 1.62617 -1.76565 +H 3.47106 4.06199 -2.06531 +H 2.40465 4.48597 0.30418 + +13 +-1327.79 +N 2.03009 -0.40617 -1.25175 +C 2.60751 -0.01231 0.03116 +C 2.92069 1.43427 0.05198 +C 2.20722 2.57557 -0.22775 +C 3.12154 3.61562 0.00724 +N 4.31075 3.15830 0.40787 +O 4.18164 1.77873 0.43570 +H 1.88171 -1.41379 -1.24875 +H 2.71633 -0.22683 -1.98468 +H 3.50986 -0.60481 0.21753 +H 1.89414 -0.23999 0.83052 +H 1.18089 2.63451 -0.55815 +H 2.97847 4.68199 -0.09345 + +9 +-1059.31 +N 0.95920 -0.13108 -0.00663 +C 2.11795 -0.04981 -0.00260 +C 3.52528 0.08384 0.00220 +C 4.35304 1.17661 0.00273 +C 5.64259 0.61285 0.00870 +N 5.60994 -0.72312 0.01162 +O 4.26057 -1.05609 0.00747 +H 4.07260 2.21905 -0.00067 +H 6.60301 1.11046 0.01107 + +11 +-1177.56 +N 1.00000 0.00000 0.00000 +C 2.15101 0.00000 0.00000 +C 3.59501 0.00000 0.00000 +C 4.17259 -1.20404 -0.70824 +C 4.47618 -0.57568 -2.01170 +N 4.47159 0.71113 -2.02534 +O 4.11271 1.13475 -0.71959 +H 3.96746 0.05175 1.02851 +H 3.49637 -2.05518 -0.81203 +H 5.11715 -1.53605 -0.26734 +H 4.74162 -1.18922 -2.88487 + +15 +-1445.63 +N 3.14932 -1.06950 -0.49238 +C 2.43935 0.04546 0.13786 +C 3.18705 1.37515 0.01461 +C 3.36483 1.84290 -1.41079 +C 3.19486 3.29189 -1.17738 +N 2.66904 3.62058 -0.04772 +O 2.42218 2.41357 0.65073 +H 2.58341 -1.91427 -0.40037 +H 4.00945 -1.25920 0.02309 +H 2.26858 -0.18182 1.19679 +H 1.44353 0.13836 -0.31215 +H 4.15464 1.31771 0.52942 +H 2.58200 1.50582 -2.09621 +H 4.34810 1.60861 -1.82317 +H 3.46482 4.02212 -1.95263 + +14 +-1469.08 +N 2.12036 -0.43877 -1.33296 +C 2.45820 -0.05515 0.02941 +C 2.98117 1.33388 0.00877 +C 2.24921 2.50156 -0.08500 +O 3.06182 3.58806 -0.06081 +C 4.33287 3.12611 0.04359 +C 4.34132 1.75179 0.09032 +H 1.85876 -1.42193 -1.34834 +H 2.94926 -0.35124 -1.91901 +H 3.20778 -0.74325 0.43540 +H 1.56813 -0.11935 0.66426 +H 1.19209 2.70999 -0.17528 +H 5.10390 3.88283 0.07236 +H 5.21874 1.12636 0.17399 + +10 +-1209.01 +N 0.89738 0.09387 -0.00656 +C 2.05660 0.04544 -0.00383 +C 3.47934 -0.01775 0.00008 +C 4.32484 1.06658 0.00260 +O 5.62018 0.65249 0.00733 +C 5.60074 -0.70655 0.00775 +C 4.30456 -1.16950 0.00280 +H 4.17786 2.13835 0.00179 +H 6.56984 -1.18724 0.01180 +H 3.99805 -2.20658 0.00187 + +18 +-1731.14 +N 2.10300 -0.29250 -1.49189 +C 2.39353 0.06362 -0.10791 +C 3.10711 1.40747 -0.02356 +C 2.31172 2.59583 -0.52743 +C 3.03098 3.75157 0.13560 +O 3.54809 3.26218 1.38258 +C 3.39882 1.83464 1.40528 +H 1.66112 -1.21090 -1.52044 +H 2.97260 -0.38013 -2.01674 +H 3.01638 -0.71688 0.34270 +H 1.45255 0.09391 0.45292 +H 4.05569 1.36141 -0.57738 +H 1.27606 2.54673 -0.16899 +H 2.29206 2.68583 -1.61731 +H 3.87971 4.08871 -0.46735 +H 2.37239 4.60492 0.31993 +H 4.31300 1.38042 1.79838 +H 2.57316 1.59835 2.08526 + +14 +-1468.54 +N 1.00000 0.00000 0.00000 +C 2.15101 0.00000 0.00000 +C 3.59501 0.00000 0.00000 +C 4.18660 1.11418 0.83705 +C 5.56577 0.57837 1.14779 +O 5.44204 -0.84616 1.23573 +C 4.17808 -1.23093 0.66886 +H 3.98325 0.07515 -1.02331 +H 3.62302 1.24808 1.76949 +H 4.21420 2.08042 0.32416 +H 6.27048 0.80447 0.34045 +H 5.96912 0.97322 2.08427 +H 4.33833 -2.05052 -0.03948 +H 3.55217 -1.60885 1.48624 + +16 +-1646.91 +C 0.93404 0.00080 -0.16044 +C 2.41214 0.02349 -0.01408 +C 3.22845 1.09495 0.01142 +C 4.64767 0.75596 0.16388 +N 5.31746 -0.00927 -0.87463 +C 4.67301 -0.76190 0.19651 +C 3.23692 -1.24351 0.09575 +H 0.58967 -0.98844 -0.48435 +H 0.60305 0.73010 -0.90181 +H 0.45621 0.23035 0.80180 +H 2.89017 2.12265 -0.05614 +H 5.24568 1.29760 0.88450 +H 4.75377 -0.01889 -1.72634 +H 5.29672 -1.27715 0.90956 +H 2.95810 -1.80533 0.99403 +H 3.10574 -1.87809 -0.78704 + +12 +-1328.68 +N 1.00000 0.00000 0.00000 +C 2.15101 0.00000 0.00000 +C 3.55701 0.00000 0.00000 +C 4.33529 -1.07954 -0.06687 +C 5.75803 -0.67013 -0.03979 +O 5.75117 0.76784 -0.04330 +C 4.38897 1.22158 0.07903 +H 4.00045 -2.10570 -0.12679 +H 6.26354 -1.02019 0.86494 +H 6.30184 -1.02187 -0.92154 +H 4.18333 1.92254 -0.73532 +H 4.27877 1.73379 1.03969 + +16 +-1589.34 +N 2.40781 -0.46731 1.46496 +C 2.49724 0.01994 0.09757 +C 3.04822 1.39707 0.04772 +C 4.17464 1.81059 -0.53682 +C 4.33100 3.27191 -0.35629 +O 3.11885 3.71776 0.27153 +C 2.35572 2.56023 0.65896 +H 2.15543 -1.45431 1.44873 +H 1.64619 0.00529 1.94767 +H 1.50748 -0.00515 -0.37098 +H 3.13730 -0.66136 -0.47444 +H 4.88463 1.18447 -1.05492 +H 5.17970 3.51230 0.29096 +H 4.44180 3.79150 -1.31228 +H 1.33543 2.67863 0.28152 +H 2.33777 2.50417 1.75187 + +18 +-1717.3 +N 2.15910 -0.42559 -1.38112 +C 2.36887 0.03767 -0.01448 +C 3.20247 1.30992 -0.01567 +C 2.52451 2.60234 -0.53908 +C 3.20783 3.36919 0.61426 +O 4.43700 4.05134 0.29620 +C 3.34314 2.02115 1.35381 +H 1.58321 -1.26682 -1.36661 +H 3.04994 -0.70479 -1.79017 +H 2.87671 -0.74519 0.55942 +H 1.39544 0.21204 0.45620 +H 4.18657 1.14438 -0.47947 +H 1.43028 2.60825 -0.47471 +H 2.81851 2.90231 -1.54896 +H 2.53484 4.06895 1.12183 +H 4.96334 3.41808 -0.22143 +H 4.29499 1.85290 1.86573 +H 2.52650 1.82950 2.05945 + +13 +-1326.28 +N 2.77359 -0.67533 -1.28174 +C 2.31120 0.04381 -0.09165 +C 2.93539 1.39781 -0.00403 +N 2.22051 2.43416 0.46032 +O 3.07109 3.52440 0.43237 +C 4.28445 3.13741 -0.02799 +C 4.25998 1.79844 -0.31166 +H 2.25372 -1.54854 -1.35348 +H 3.74883 -0.93791 -1.15647 +H 2.55808 -0.53501 0.80539 +H 1.22000 0.13407 -0.13942 +H 5.03140 3.91394 -0.09047 +H 5.06898 1.19799 -0.69636 + +9 +-1059.16 +N 0.93225 0.10646 0.00028 +C 2.09429 0.07603 0.00049 +C 3.51993 -0.01459 0.00075 +N 4.25487 1.10314 0.00075 +O 5.57366 0.67067 0.00103 +C 5.60177 -0.68649 0.00120 +C 4.32040 -1.17391 0.00103 +H 6.58557 -1.13319 0.00142 +H 4.01146 -2.20826 0.00110 + +15 +-1482.57 +N 2.16004 -0.45177 -1.39486 +C 2.11417 0.15786 -0.06666 +C 3.16208 1.25747 0.05431 +C 2.88802 2.59224 -0.68106 +C 3.16556 3.22147 0.69419 +O 3.47704 4.29542 1.14527 +N 3.02199 2.01661 1.31377 +H 1.41810 -1.14888 -1.46664 +H 3.03284 -0.96780 -1.50747 +H 2.29217 -0.61707 0.68739 +H 1.10826 0.55777 0.10386 +H 4.19008 0.88864 -0.06076 +H 1.86702 2.75674 -1.03751 +H 3.61146 2.85641 -1.45473 +H 3.52128 1.88850 2.18363 + +14 +-1415.14 +N 1.95803 -0.42519 -1.28707 +C 2.43071 0.11354 -0.01160 +C 3.25328 1.38133 -0.22716 +C 2.49722 2.64556 -0.65661 +C 2.95101 3.15907 0.71642 +O 2.84081 4.16942 1.36911 +O 3.58970 2.00715 1.04670 +H 1.34887 -1.22439 -1.10420 +H 2.74680 -0.80339 -1.81350 +H 3.03512 -0.64491 0.49793 +H 1.56437 0.32412 0.62561 +H 4.16653 1.19897 -0.80827 +H 1.41486 2.56276 -0.75885 +H 2.93063 3.19039 -1.49797 + +15 +-1454.31 +N 1.25556 1.06700 -1.73349 +C 2.14911 0.51844 -0.72192 +C 2.47529 1.58724 0.26848 +C 3.85523 1.74264 0.80411 +N 3.31210 2.68646 -0.13348 +C 3.00044 3.97535 0.27579 +O 2.60417 4.32443 1.38175 +H 1.06549 0.35343 -2.43511 +H 1.73993 1.82039 -2.22118 +H 3.05131 0.12578 -1.20388 +H 1.65552 -0.31437 -0.21090 +H 1.63375 1.84949 0.90069 +H 4.66720 1.15814 0.39579 +H 3.98665 2.11025 1.81413 +H 3.16674 4.69252 -0.54497 + +17 +-1586.7 +N 2.71181 -0.92075 -0.82405 +C 2.29016 0.13120 0.09169 +C 3.31511 1.21502 0.09380 +C 3.46676 2.23484 -1.00867 +N 2.62748 2.20551 -2.20953 +C 2.88506 2.64082 0.32140 +O 3.74678 3.41646 1.16893 +H 2.04589 -1.69055 -0.77353 +H 3.60230 -1.30259 -0.50696 +H 2.18698 -0.27852 1.10215 +H 1.30564 0.50113 -0.21287 +H 4.22513 0.89445 0.59172 +H 4.48761 2.55641 -1.20923 +H 1.66573 1.95771 -1.98110 +H 2.94294 1.43675 -2.80626 +H 1.82310 2.85882 0.36318 +H 3.82296 4.32668 0.83165 + +15 +-1481.54 +N 1.90368 -0.44823 -1.21880 +C 2.19385 0.13936 0.09055 +C 3.21899 1.24849 -0.03886 +C 2.73609 2.58430 -0.65410 +N 3.33582 3.25265 0.50895 +C 3.42189 2.09964 1.22731 +O 3.53368 1.92544 2.41588 +H 1.19118 -1.17101 -1.10671 +H 2.73121 -0.93657 -1.56376 +H 2.56842 -0.64493 0.75748 +H 1.26048 0.51738 0.52250 +H 4.17964 0.89667 -0.44011 +H 1.65424 2.74017 -0.70845 +H 3.20988 2.86432 -1.59820 +H 3.01982 4.08087 0.99571 + +20 +-1917.04 +C 0.97933 0.01131 -0.01267 +C 2.49387 0.02370 0.03671 +C 3.14415 1.05990 0.98801 +C 4.22391 0.00072 1.29059 +C 3.17485 -1.07902 0.90831 +C 3.67353 -2.30116 0.15251 +N 4.43699 -3.17103 1.04191 +H 0.62040 -0.85253 -0.58105 +H 0.60331 0.91556 -0.50140 +H 0.54235 -0.03819 0.98982 +H 2.91315 0.08343 -0.97866 +H 2.53454 1.32327 1.86025 +H 3.50269 1.97819 0.51588 +H 5.08845 0.05400 0.61818 +H 4.57972 -0.02814 2.32373 +H 2.55267 -1.36845 1.76899 +H 4.29994 -2.01162 -0.69884 +H 2.82106 -2.86338 -0.24261 +H 5.27982 -2.68796 1.35050 +H 4.75543 -3.98733 0.52121 + +13 +-1350.08 +N 2.25450 -0.45764 -1.34694 +C 2.45579 0.02452 0.01512 +C 2.87198 1.44187 0.01216 +C 2.20769 2.64587 -0.00773 +N 3.10809 3.68139 0.01100 +C 4.27212 3.07181 0.02617 +O 4.21566 1.71149 0.02999 +H 2.07391 -1.45926 -1.32081 +H 3.12654 -0.34090 -1.86334 +H 3.21395 -0.59024 0.51264 +H 1.52332 -0.08855 0.57817 +H 1.14004 2.81740 -0.03520 +H 5.25748 3.51531 0.03783 + +9 +-1084.63 +N 0.96280 -0.10846 -0.00412 +C 2.12259 -0.04696 -0.00123 +C 3.53245 0.05067 0.00221 +C 4.39083 1.12095 0.00076 +N 5.68823 0.66858 0.00583 +C 5.55860 -0.64045 0.01007 +O 4.27320 -1.09522 0.00822 +H 4.15491 2.17636 -0.00357 +H 6.33837 -1.39011 0.01479 + +17 +-1585.18 +N 2.69036 -1.43301 -0.86557 +C 1.95106 -0.26649 -0.38386 +C 2.90048 0.76704 0.15477 +C 3.58343 0.49748 1.46746 +N 2.61546 0.53709 2.56062 +C 3.51893 1.75914 -0.80987 +O 2.41583 2.12164 0.02959 +H 2.02818 -2.07089 -1.30638 +H 3.04721 -1.94166 -0.05638 +H 1.22580 -0.57090 0.37823 +H 1.37699 0.14463 -1.22260 +H 4.36186 1.24505 1.65879 +H 4.07669 -0.47944 1.45084 +H 2.15383 1.44847 2.53454 +H 3.11604 0.50340 3.44706 +H 3.32819 1.63898 -1.86960 +H 4.48707 2.18512 -0.57953 + +13 +-1324.94 +N 2.02144 -0.40192 -1.29190 +C 2.54707 -0.06308 0.02232 +C 2.99575 1.34477 0.00578 +C 2.24893 2.48364 -0.19255 +O 3.04204 3.57972 -0.11395 +N 4.34455 3.18472 0.14534 +C 4.29749 1.85211 0.21282 +H 1.75817 -1.38603 -1.30414 +H 2.75700 -0.29552 -1.98899 +H 3.37508 -0.73433 0.27405 +H 1.76597 -0.19969 0.77794 +H 1.20462 2.67211 -0.39543 +H 5.21339 1.31151 0.41172 + +9 +-1061.53 +N 0.90592 0.03518 -0.00447 +C 2.06627 0.02326 -0.00238 +C 3.48329 0.00731 0.00017 +C 4.31561 1.09446 0.00190 +O 5.60602 0.66978 0.00413 +N 5.63200 -0.71893 0.00389 +C 4.34983 -1.09601 0.00150 +H 4.17575 2.16566 0.00187 +H 4.11686 -2.15201 0.00085 + +16 +-1510.39 +N 3.12078 -1.11788 -0.36080 +C 2.37811 0.05882 0.07418 +C 3.28424 1.24531 0.03064 +C 3.20482 2.27918 -1.06615 +O 2.16730 2.13331 -2.04780 +C 2.72629 2.61415 0.32199 +O 3.55958 3.50240 1.08521 +H 2.47919 -1.90681 -0.42159 +H 3.80779 -1.36715 0.34781 +H 2.02246 -0.09841 1.09838 +H 1.49673 0.19060 -0.56128 +H 4.26144 1.02180 0.44272 +H 4.14547 2.70406 -1.40109 +H 1.99476 2.97812 -2.49836 +H 1.65402 2.70539 0.46689 +H 4.50247 3.27306 1.02289 + +14 +-1412.87 +N 2.16057 -0.46137 -1.36288 +C 2.37288 0.05079 -0.00911 +C 3.14725 1.35125 -0.05175 +C 2.38712 2.61079 -0.48104 +O 2.57277 3.19178 0.83823 +C 3.22042 2.08996 1.29422 +O 3.65025 1.87192 2.40225 +H 1.57548 -1.29752 -1.31458 +H 3.04850 -0.77941 -1.75424 +H 2.91920 -0.69831 0.57431 +H 1.39828 0.19146 0.47199 +H 4.13840 1.25543 -0.51215 +H 1.32554 2.48705 -0.71532 +H 2.87315 3.21053 -1.25613 + +12 +-1334.22 +N 1.00000 0.00000 0.00000 +C 2.15101 0.00000 0.00000 +C 3.55701 0.00000 0.00000 +C 4.33572 -1.07227 -0.08724 +O 5.69482 -0.83179 -0.09943 +C 5.77698 0.60238 -0.26252 +C 4.41551 1.20244 0.07975 +H 4.06050 -2.11338 -0.13259 +H 6.04815 0.80849 -1.30600 +H 6.57059 0.99402 0.38075 +H 4.13898 1.99014 -0.62708 +H 4.41061 1.61822 1.09296 + +12 +-1327.89 +N 1.00000 0.00000 0.00000 +C 2.15101 0.00000 0.00000 +C 3.59501 0.00000 0.00000 +C 4.16855 -1.24038 0.69325 +O 4.66559 -0.85377 1.99718 +C 4.69345 0.52177 1.94262 +C 4.13435 1.07665 0.87343 +H 3.98144 0.07886 -1.02122 +H 5.02322 -1.63577 0.12965 +H 3.44461 -2.05361 0.81926 +H 5.13852 1.00278 2.79892 +H 4.04835 2.13754 0.68926 + +16 +-1592.41 +N 2.51705 -0.35467 1.54870 +C 2.56725 0.01224 0.14214 +C 2.97886 1.42651 -0.03405 +C 4.01855 1.89399 -0.71910 +O 4.17650 3.26075 -0.74449 +C 3.02733 3.75981 -0.03020 +C 2.24706 2.57805 0.54439 +H 2.31908 -1.35081 1.62377 +H 1.73473 0.12002 1.99336 +H 1.58415 -0.14712 -0.31448 +H 3.27052 -0.65428 -0.37041 +H 4.77303 1.34292 -1.25717 +H 2.41243 4.33711 -0.73024 +H 3.37017 4.43723 0.75964 +H 1.19878 2.60863 0.23282 +H 2.28673 2.58054 1.63814 + +20 +-1917.78 +C 0.87539 0.01845 -0.22183 +C 2.36401 0.03249 0.02003 +C 2.74210 -0.05058 1.47682 +C 3.25308 -0.66494 -0.98809 +C 3.21529 0.84313 -0.94906 +C 4.41182 1.62728 -0.51810 +N 5.23960 1.85140 -1.69523 +H 0.63189 0.07638 -1.28826 +H 0.40191 0.87016 0.27776 +H 0.43324 -0.90266 0.17209 +H 3.81076 -0.23298 1.62385 +H 2.20465 -0.87118 1.96357 +H 2.48010 0.88100 1.98864 +H 2.79221 -1.15543 -1.83909 +H 4.14500 -1.17064 -0.63377 +H 2.68965 1.35424 -1.75181 +H 5.00211 1.10737 0.24218 +H 4.09398 2.58910 -0.10430 +H 5.54488 0.94931 -2.05911 +H 6.08512 2.34655 -1.41730 + +18 +-1716.14 +N 0.81133 0.45451 0.81421 +C 1.81126 0.21253 -0.21480 +C 2.99047 1.13558 0.00358 +C 3.78857 0.82202 1.25610 +O 5.09930 1.37830 1.20473 +C 3.67426 1.69637 -1.23736 +C 2.83185 2.59736 -0.38378 +H -0.00616 -0.12470 0.62922 +H 0.49145 1.42023 0.74528 +H 1.35943 0.37238 -1.20039 +H 2.13998 -0.83158 -0.17418 +H 3.88935 -0.25896 1.40109 +H 3.28565 1.23710 2.13561 +H 5.58833 0.86215 0.54320 +H 3.28929 1.42587 -2.21478 +H 4.74171 1.88194 -1.24055 +H 3.33904 3.34304 0.22040 +H 1.88274 2.93388 -0.78399 + +16 +-1591.54 +N 2.21998 -0.42631 -1.49554 +C 2.39995 0.06655 -0.12903 +C 3.34381 1.27324 -0.07108 +C 3.55166 1.76843 1.36718 +O 3.55317 3.21312 1.35614 +C 2.99436 3.52480 0.13599 +C 2.82926 2.51522 -0.70815 +H 1.62925 -1.25683 -1.48179 +H 3.11766 -0.71702 -1.88083 +H 2.80285 -0.74484 0.48797 +H 1.41605 0.32837 0.27758 +H 4.31145 1.01362 -0.51973 +H 4.50661 1.41951 1.77525 +H 2.75347 1.44014 2.04475 +H 2.78334 4.57072 -0.01573 +H 2.43795 2.58271 -1.71276 + +13 +-1350.26 +N 2.32068 -0.45074 -1.38956 +C 2.38069 0.01127 -0.00528 +C 2.89557 1.40425 0.00989 +C 2.20023 2.59054 0.07434 +O 3.09990 3.61321 0.05229 +C 4.30327 2.98506 -0.03496 +N 4.24921 1.67176 -0.06234 +H 2.15810 -1.45523 -1.39338 +H 3.24750 -0.31560 -1.79872 +H 3.04694 -0.63658 0.57439 +H 1.38430 -0.04091 0.44499 +H 1.15679 2.86280 0.12789 +H 5.17818 3.61842 -0.07209 + +9 +-1084.82 +N 0.94592 -0.01072 -0.00473 +C 2.10677 -0.03106 -0.00150 +C 3.53290 -0.01111 0.00233 +C 4.34543 1.09423 0.00091 +O 5.63816 0.65745 0.00588 +C 5.52421 -0.70120 0.01004 +N 4.29133 -1.15851 0.00818 +H 4.19451 2.16389 -0.00302 +H 6.44761 -1.26437 0.01443 + +17 +-1586.69 +N 1.27475 -0.10468 0.77809 +C 2.22644 -0.16293 -0.33219 +C 3.16277 1.01818 -0.20048 +C 4.23474 0.87962 0.86031 +O 3.77270 1.47444 2.07077 +C 3.43299 1.90748 -1.39944 +N 2.53117 2.36301 -0.35651 +H 0.54532 -0.79836 0.61775 +H 0.80368 0.80290 0.70497 +H 1.68012 -0.13279 -1.28250 +H 2.78226 -1.10603 -0.30153 +H 5.15901 1.38779 0.56780 +H 4.48050 -0.16885 1.05703 +H 2.87715 1.10222 2.20409 +H 2.97233 1.66172 -2.34851 +H 4.37866 2.43065 -1.47749 +H 2.98664 2.99891 0.30713 + +16 +-1528.82 +N 2.12747 -0.27466 -1.47230 +C 2.40452 0.10861 -0.08789 +C 3.10863 1.45964 0.03176 +C 2.29264 2.63233 -0.45799 +O 2.91099 3.74867 0.18842 +C 3.39260 3.21748 1.42547 +O 3.34897 1.78755 1.40552 +H 1.64818 -1.17610 -1.47628 +H 3.00802 -0.42985 -1.96477 +H 3.01780 -0.66480 0.38921 +H 1.46327 0.13157 0.47425 +H 4.08421 1.43308 -0.47009 +H 1.24963 2.58609 -0.12346 +H 2.31905 2.76092 -1.54351 +H 4.42347 3.54977 1.58074 +H 2.76991 3.58307 2.24759 + +14 +-1386.43 +N 2.43041 -0.26240 1.54862 +C 2.58959 0.02907 0.12741 +C 3.02563 1.43745 -0.08943 +C 4.11807 1.88862 -0.67713 +O 4.19830 3.25801 -0.71810 +C 2.98381 3.61552 -0.02458 +O 2.19615 2.46424 0.34694 +H 1.96139 -1.15923 1.65249 +H 1.79882 0.43528 1.94270 +H 1.63492 -0.13394 -0.38609 +H 3.31436 -0.67234 -0.30112 +H 4.93637 1.34886 -1.11898 +H 2.38205 4.25907 -0.67594 +H 3.24572 4.17228 0.88301 + +16 +-1516.14 +N 0.70243 0.84185 1.16136 +C 1.73378 0.14377 0.40253 +C 2.95067 1.01424 0.25702 +C 3.77314 1.22733 1.49853 +O 4.97721 1.93847 1.21665 +C 3.54667 1.20878 -1.12556 +O 2.73525 2.21801 -0.51004 +H -0.15392 0.28944 1.14867 +H 0.48233 1.71131 0.67138 +H 1.33066 -0.13221 -0.57840 +H 1.99943 -0.78676 0.91591 +H 4.05428 0.26533 1.94037 +H 3.21355 1.79730 2.24892 +H 4.68878 2.78426 0.82162 +H 3.12234 0.67149 -1.96514 +H 4.60821 1.40150 -1.22429 + +11 +-1176.75 +N 1.00000 0.00000 0.00000 +C 2.15101 0.00000 0.00000 +C 3.59501 0.00000 0.00000 +C 4.18887 -1.22444 0.64888 +O 4.47086 -0.84877 2.00439 +N 4.61038 0.55892 2.04437 +C 4.11597 1.01119 0.94296 +H 3.99113 0.16247 -1.00565 +H 5.14061 -1.50070 0.18062 +H 3.53204 -2.10022 0.64338 +H 4.06496 2.08400 0.70598 + +13 +-1312.18 +N 1.02704 -0.07956 -0.36092 +C 2.34895 0.06129 -0.02939 +C 3.08748 1.16948 0.04631 +C 4.51202 1.33137 0.41009 +O 4.74517 2.75417 0.42241 +N 3.57069 3.43400 -0.01343 +C 2.66446 2.53630 -0.21447 +H 0.57382 -0.89763 0.04313 +H 0.45860 0.76023 -0.28230 +H 2.81732 -0.89921 0.18472 +H 5.17802 0.88250 -0.33169 +H 4.73299 0.93721 1.40549 +H 1.64334 2.75258 -0.55465 + +20 +-1918.18 +C 0.92590 0.14601 -0.27188 +C 2.41073 0.11763 0.00774 +C 2.71935 -0.01138 1.48268 +C 3.30067 -0.62212 -0.96576 +C 3.37328 0.88462 -0.91144 +C 2.83834 1.65390 -2.09871 +N 4.58496 1.49174 -0.33213 +H 0.68896 0.02508 -1.33319 +H 0.49636 1.09306 0.07069 +H 0.42186 -0.66941 0.25865 +H 3.77824 -0.20389 1.68049 +H 2.15793 -0.84459 1.91736 +H 2.43348 0.90507 2.00778 +H 2.84777 -1.08591 -1.83637 +H 4.13566 -1.19676 -0.57974 +H 2.07116 1.10526 -2.65211 +H 3.64684 1.87000 -2.80533 +H 2.40900 2.60541 -1.76913 +H 5.06865 0.85208 0.29445 +H 4.33819 2.30847 0.22535 + +15 +-1443.59 +N 2.41684 -0.41489 -1.57646 +C 2.42911 0.05973 -0.19445 +C 3.33752 1.26640 -0.03613 +C 3.42920 1.75078 1.39258 +O 3.54964 3.17388 1.29494 +N 2.89986 3.57165 0.10106 +C 2.77692 2.50978 -0.62278 +H 1.78246 -1.21111 -1.65636 +H 3.33855 -0.77020 -1.83382 +H 2.76529 -0.75417 0.45745 +H 1.40092 0.31034 0.09123 +H 4.32982 1.09748 -0.46955 +H 4.30398 1.34504 1.90896 +H 2.53470 1.52304 1.98325 +H 2.34508 2.51800 -1.63338 + +17 +-1586.56 +N 0.95169 0.61325 -0.68908 +C 2.24097 0.23674 -0.10517 +C 3.14706 1.42620 0.02323 +N 2.72923 2.75303 -0.45949 +C 2.81007 2.53924 0.99116 +C 3.88265 3.22793 1.77679 +O 4.96984 3.59358 0.93236 +H 0.34162 -0.20448 -0.68352 +H 1.10370 0.82829 -1.67631 +H 2.71257 -0.52104 -0.74090 +H 2.08208 -0.21184 0.88073 +H 4.19122 1.16674 -0.10233 +H 1.74749 2.68119 -0.75314 +H 1.87041 2.49412 1.52897 +H 4.26017 2.57603 2.56988 +H 3.48726 4.14023 2.23508 +H 4.56020 3.73262 0.05356 + +17 +-1586.91 +N 1.91374 -0.07259 -1.31600 +C 2.26867 0.15097 0.08928 +C 3.49040 1.08042 0.20547 +N 3.33863 2.34875 -0.56580 +C 2.86460 3.02322 0.66259 +C 3.60076 1.94155 1.49258 +O 4.94215 2.27493 1.92419 +H 1.15339 -0.75023 -1.36473 +H 2.70408 -0.50400 -1.79623 +H 2.48796 -0.80671 0.57369 +H 1.39789 0.58082 0.59673 +H 4.41157 0.54344 -0.05363 +H 2.63464 2.25582 -1.30505 +H 3.23246 4.04617 0.78393 +H 1.77552 3.02428 0.78441 +H 3.02655 1.56735 2.34672 +H 5.35798 2.62484 1.11286 + +17 +-1588.67 +N 2.66317 -1.27398 -0.12267 +C 2.04694 0.02295 0.15142 +C 3.11634 1.10662 0.16313 +N 4.35679 0.82285 0.94781 +C 3.28787 1.94958 -1.08020 +C 2.64878 2.55105 0.13550 +O 3.47348 3.46366 0.88391 +H 1.93078 -1.98024 -0.17637 +H 3.24397 -1.53507 0.67073 +H 1.54502 -0.00784 1.12492 +H 1.28512 0.22947 -0.60897 +H 4.10271 0.46031 1.86570 +H 4.84578 0.06003 0.47371 +H 2.65640 1.74521 -1.93679 +H 4.28386 2.28160 -1.34973 +H 1.58536 2.75792 0.09048 +H 4.27954 2.98328 1.16382 + +13 +-1350.88 +N 2.60598 -0.58785 -1.32990 +C 2.38459 0.06151 -0.03223 +C 2.83141 1.48736 -0.01241 +N 2.13726 2.57751 0.25883 +C 3.05455 3.58868 0.13685 +C 4.28215 3.07057 -0.18856 +O 4.15853 1.71764 -0.28066 +H 2.41500 -1.58245 -1.23748 +H 3.59380 -0.50004 -1.56657 +H 2.92652 -0.48979 0.74401 +H 1.31842 0.01139 0.21082 +H 2.78464 4.62408 0.29027 +H 5.26268 3.48115 -0.37556 + +9 +-1081.42 +N 0.99036 -0.08770 0.00516 +C 2.14979 -0.00542 0.00139 +C 3.57263 0.08152 -0.00322 +N 4.32376 1.16672 -0.00751 +C 5.60474 0.67232 -0.01063 +C 5.57681 -0.70006 -0.00808 +O 4.27210 -1.09581 -0.00329 +H 6.46793 1.32426 -0.01449 +H 6.32106 -1.48324 -0.00900 + +17 +-1584.42 +N 1.92544 -0.62508 -1.27158 +C 2.21246 -0.03560 0.04330 +C 3.02914 1.23834 -0.09118 +N 4.25318 1.09110 -0.92153 +C 2.30713 2.54782 -0.47673 +O 3.01997 3.27593 0.56626 +C 3.38307 2.01261 1.19541 +H 1.37805 -1.47532 -1.13643 +H 2.81435 -0.93841 -1.66631 +H 2.75483 -0.77236 0.64706 +H 1.26528 0.16609 0.55533 +H 4.81158 1.94797 -0.94622 +H 4.02062 0.90454 -1.89814 +H 1.22764 2.57184 -0.29271 +H 2.51125 2.95485 -1.47177 +H 4.43015 1.99920 1.51348 +H 2.74196 1.81621 2.06184 + +11 +-1180.16 +N 1.06190 -0.05064 -0.00472 +C 2.22329 -0.03219 -0.01213 +C 3.65193 0.05835 -0.02144 +N 4.32490 -1.03929 -0.08934 +O 5.68944 -0.64825 -0.05920 +C 5.74164 0.75587 -0.35658 +C 4.41172 1.31087 0.08827 +H 5.89268 0.87311 -1.43542 +H 6.58213 1.21481 0.17154 +H 4.03624 2.10933 -0.55343 +H 4.42675 1.63325 1.13313 + +15 +-1446.75 +N 2.39957 -0.33753 1.42637 +C 2.52656 0.07320 0.02720 +C 3.01294 1.49488 -0.06332 +N 4.01294 1.85116 -0.80634 +O 4.15994 3.25098 -0.64573 +C 2.93325 3.74850 -0.10333 +C 2.36242 2.60106 0.68359 +H 2.23187 -1.34310 1.46016 +H 1.57847 0.09605 1.84517 +H 1.55911 -0.00392 -0.47838 +H 3.23878 -0.58159 -0.48501 +H 2.28065 4.03914 -0.93415 +H 3.12866 4.62631 0.51879 +H 1.27263 2.55873 0.65221 +H 2.71752 2.59373 1.71777 + +16 +-1566.35 +N 1.14721 0.14425 0.95092 +C 2.18236 0.20430 -0.07576 +C 3.25539 1.13789 0.36677 +O 3.93791 1.80490 -0.70277 +C 3.13954 2.63045 0.16289 +C 3.75366 3.52261 1.15093 +C 3.22127 3.88155 2.32677 +H 0.43034 -0.51813 0.65756 +H 0.68345 1.04927 1.01178 +H 1.73789 0.51861 -1.02744 +H 2.60614 -0.79456 -0.22149 +H 3.85159 0.74900 1.18224 +H 2.21808 3.01537 -0.26145 +H 4.73358 3.91671 0.88724 +H 2.25084 3.51546 2.64483 +H 3.75549 4.54810 2.99750 + +16 +-1655.45 +C 0.93420 -0.01667 0.08739 +C 2.45383 0.00164 -0.03684 +C 3.15633 1.06128 0.86752 +C 4.20989 -0.00574 1.22298 +C 3.17865 -1.07911 0.82390 +C 2.86620 0.03452 -1.43332 +N 3.19565 0.06064 -2.54573 +H 0.61723 -0.04123 1.13649 +H 0.50798 -0.89849 -0.40370 +H 0.48951 0.87535 -0.36771 +H 2.56268 1.38496 1.73184 +H 3.54652 1.95356 0.36859 +H 5.09588 0.01665 0.57813 +H 4.53310 -0.02368 2.26689 +H 3.58709 -1.94193 0.28908 +H 2.59217 -1.45003 1.67399 + +14 +-1410.5 +N 3.01044 -1.16501 -0.34976 +C 2.34229 0.04308 0.11486 +C 3.34480 1.11775 0.37080 +O 3.62424 1.98171 -0.73787 +C 2.91877 2.56488 0.36909 +C 3.69481 3.52558 1.09020 +C 4.34485 4.33420 1.69607 +H 2.31581 -1.88648 -0.53411 +H 3.61811 -1.53050 0.38077 +H 1.79596 -0.17480 1.03858 +H 1.60965 0.35891 -0.63600 +H 4.16303 0.81613 1.01051 +H 1.87141 2.79622 0.21611 +H 4.92731 5.05170 2.22530 + +17 +-1584.35 +N 1.57069 -0.16056 1.18693 +C 2.25631 0.16980 -0.05793 +C 3.27477 1.22138 0.22120 +O 3.42868 2.20587 -0.81364 +C 2.87030 2.65892 0.42802 +C 3.73814 3.57560 1.22146 +N 3.25973 4.94302 1.05482 +H 0.88332 -0.89000 0.99933 +H 1.03251 0.64982 1.49410 +H 1.52611 0.50094 -0.80452 +H 2.75139 -0.72500 -0.44897 +H 4.16237 0.84191 0.70960 +H 1.81561 2.89524 0.47701 +H 4.78595 3.51058 0.90527 +H 3.68840 3.30308 2.28057 +H 3.34803 5.19840 0.07090 +H 3.87735 5.57359 1.56373 + +16 +-1513.35 +N 0.89130 0.48923 0.29742 +C 2.12182 0.53416 -0.48357 +C 3.13623 1.32881 0.26545 +O 3.93754 2.20578 -0.54675 +C 3.02968 2.83005 0.37029 +C 3.67131 3.55856 1.49886 +O 3.66563 4.95112 1.22242 +H 0.20902 -0.08627 -0.19715 +H 0.48298 1.42364 0.33302 +H 1.91816 0.96265 -1.47015 +H 2.49533 -0.48386 -0.63327 +H 3.61828 0.77504 1.05928 +H 2.14661 3.32003 -0.01575 +H 4.70485 3.24030 1.66482 +H 3.10967 3.39178 2.42154 +H 4.18073 5.07289 0.40601 + +17 +-1582.84 +N 2.35565 -0.48495 -1.44558 +C 2.29362 0.11145 -0.11007 +C 3.48384 1.04191 0.16765 +O 3.42877 2.26778 -0.62340 +C 3.02356 3.02510 0.54769 +C 3.38719 1.85743 1.47823 +N 4.73133 2.07541 2.04190 +H 1.57810 -1.13005 -1.57089 +H 3.21016 -1.02856 -1.54904 +H 2.28254 -0.69319 0.63345 +H 1.34898 0.65806 -0.01408 +H 4.44153 0.52562 0.01885 +H 3.59694 3.95083 0.65572 +H 1.95626 3.26649 0.50297 +H 2.62301 1.56036 2.19959 +H 5.40404 2.42508 1.35512 +H 5.15495 1.23769 2.43830 + +17 +-1590.17 +N 2.79412 -1.07786 -0.57586 +C 2.20824 0.06545 0.11340 +C 3.22736 1.17371 0.18422 +O 4.41169 0.85336 0.94990 +C 3.45418 2.06752 -1.00347 +C 2.78245 2.61941 0.22438 +N 3.50877 3.59213 1.04780 +H 2.24108 -1.91029 -0.38934 +H 3.72228 -1.24493 -0.18466 +H 1.92084 -0.22268 1.13072 +H 1.30227 0.38375 -0.41360 +H 4.21676 0.88551 1.90134 +H 2.84753 1.90601 -1.88752 +H 4.47228 2.36283 -1.22579 +H 1.71668 2.81886 0.13530 +H 4.50169 3.35184 1.06494 +H 3.19425 3.55983 2.01505 + +16 +-1514.52 +N 2.30141 -0.48181 -1.38466 +C 2.35661 0.10703 -0.04544 +C 3.49242 1.12690 0.09163 +O 3.25294 2.34041 -0.67794 +C 3.01226 3.09213 0.53389 +C 3.51135 1.93375 1.40794 +O 4.79570 2.10620 2.05265 +H 1.56159 -1.18084 -1.42210 +H 3.17261 -0.96768 -1.59059 +H 2.49835 -0.69598 0.68620 +H 1.39120 0.57857 0.16917 +H 4.46948 0.69791 -0.16475 +H 3.61532 4.00359 0.56845 +H 1.95365 3.34458 0.64702 +H 2.77205 1.60621 2.14654 +H 5.38759 2.42963 1.34878 + +16 +-1517.15 +N 2.83024 -1.05947 -0.57198 +C 2.19727 0.07960 0.08183 +C 3.19099 1.20697 0.17030 +O 4.34813 0.93405 0.99521 +C 3.44317 2.09296 -1.01945 +C 2.71777 2.64029 0.17815 +O 3.47160 3.53886 1.01178 +H 2.27381 -1.89626 -0.41444 +H 3.73693 -1.22077 -0.13128 +H 1.87959 -0.20164 1.09173 +H 1.30499 0.37271 -0.48135 +H 4.08713 0.88740 1.93216 +H 2.87114 1.90862 -1.92143 +H 4.46066 2.41243 -1.20760 +H 1.65630 2.83509 0.06901 +H 4.39738 3.23803 1.07793 + +12 +-1322.71 +N 1.00000 0.00000 0.00000 +C 2.15101 0.00000 0.00000 +C 3.59501 0.00000 0.00000 +O 4.11928 -1.19658 0.63159 +C 4.60492 -0.84468 1.93971 +C 4.71374 0.63283 1.93001 +C 4.14058 1.11616 0.82695 +H 3.99742 0.03727 -1.01693 +H 5.57172 -1.32940 2.09638 +H 3.89217 -1.19322 2.69387 +H 5.16525 1.21821 2.71692 +H 4.05791 2.16186 0.56993 + +18 +-1719.19 +N 2.00291 -0.47201 -1.33377 +C 2.30030 0.03469 0.00941 +C 3.17331 1.29685 -0.06790 +O 4.40166 0.97960 -0.77815 +C 2.43294 2.58061 -0.54741 +C 3.16190 3.35490 0.56528 +C 3.36894 2.01587 1.29646 +H 1.64205 -1.42102 -1.25924 +H 2.89738 -0.54950 -1.82601 +H 2.82936 -0.74070 0.57417 +H 1.35850 0.23737 0.53048 +H 4.85163 1.83154 -0.90893 +H 1.34427 2.55305 -0.42356 +H 2.66185 2.91098 -1.56469 +H 4.09562 3.82410 0.23544 +H 2.56141 4.09694 1.09735 +H 4.35060 1.89283 1.76296 +H 2.59614 1.79771 2.04287 + +16 +-1589.92 +N 2.31238 -0.42501 -1.49304 +C 2.40227 0.13116 -0.13697 +C 3.36075 1.33323 -0.01500 +O 3.46436 1.71401 1.37667 +C 3.20319 3.12411 1.49090 +C 2.80917 3.57472 0.13726 +C 2.89397 2.55921 -0.71927 +H 1.68029 -1.22487 -1.47807 +H 3.22394 -0.79026 -1.76702 +H 2.72894 -0.65834 0.55066 +H 1.39834 0.42191 0.19617 +H 4.36406 1.05460 -0.35767 +H 4.11093 3.62570 1.83810 +H 2.40188 3.27338 2.21967 +H 2.50258 4.57994 -0.10765 +H 2.66863 2.59763 -1.77497 + +20 +-1916.82 +C 1.06127 -0.07656 0.02079 +C 2.55115 -0.03191 -0.01649 +C 3.35413 -0.68412 -1.12243 +C 2.71454 -1.41114 -2.25602 +C 3.26130 0.82557 -1.04148 +C 4.44784 1.64107 -0.64472 +N 5.26608 1.84105 -1.83027 +H 0.68425 0.67230 0.72468 +H 0.72221 -1.06058 0.35913 +H 0.60840 0.12696 -0.95427 +H 2.96534 -0.08918 0.98524 +H 4.28546 -1.15982 -0.83216 +H 1.85555 -0.87480 -2.66975 +H 2.37821 -2.39904 -1.92738 +H 3.43946 -1.55088 -3.06393 +H 2.65055 1.34528 -1.77356 +H 5.03709 1.14595 0.13489 +H 4.11792 2.60944 -0.25555 +H 5.57261 0.93301 -2.17605 +H 6.11066 2.34673 -1.57026 + +16 +-1528.06 +N 2.02398 -0.39592 -1.26458 +C 2.49073 0.21637 -0.01200 +C 3.35508 1.48542 -0.19275 +O 2.56300 2.58220 -0.67593 +C 2.98712 3.69653 0.10471 +C 3.32912 3.07316 1.42896 +O 3.95695 1.84363 1.06598 +H 1.52982 -1.26080 -1.05151 +H 2.82388 -0.64833 -1.84256 +H 3.06250 -0.53003 0.55117 +H 1.61140 0.46450 0.59329 +H 4.16674 1.29715 -0.90493 +H 3.86867 4.13478 -0.37616 +H 2.19698 4.44864 0.16918 +H 3.99938 3.68495 2.03688 +H 2.42956 2.83600 2.00649 + +14 +-1384.73 +N 2.91649 -1.05984 -0.56234 +C 2.42306 0.17506 0.06757 +C 3.36519 1.39561 -0.06675 +O 3.37577 1.88025 -1.43293 +C 3.00778 3.19023 -1.24621 +C 2.76635 3.48893 0.01229 +O 2.93454 2.42614 0.86522 +H 2.24136 -1.80728 -0.40678 +H 3.78320 -1.35395 -0.11461 +H 2.24051 -0.02594 1.12963 +H 1.45281 0.42023 -0.37987 +H 4.39177 1.11701 0.20535 +H 2.95210 3.80398 -2.12698 +H 2.45686 4.41854 0.45450 + +17 +-1581.98 +N 2.02102 -0.51769 -1.33046 +C 2.29551 0.01595 0.00928 +C 3.15397 1.28329 -0.07181 +O 4.39071 0.98557 -0.78763 +C 2.40230 2.56928 -0.51315 +N 3.08034 3.31158 0.57529 +C 3.32682 2.02963 1.27572 +H 1.64623 -1.46135 -1.24361 +H 2.92327 -0.61663 -1.80444 +H 2.82455 -0.74668 0.59176 +H 1.34394 0.21306 0.51491 +H 4.82023 1.85066 -0.89562 +H 1.31234 2.53578 -0.40201 +H 2.63652 2.93355 -1.51784 +H 3.93099 3.78983 0.27988 +H 4.31700 1.95365 1.73599 +H 2.57303 1.80040 2.03847 + +16 +-1515.32 +N 1.99208 -0.52283 -1.31742 +C 2.29027 0.01028 0.01614 +C 3.13583 1.28167 -0.08238 +O 4.37133 0.99723 -0.80318 +C 2.36997 2.55026 -0.51539 +O 2.89013 3.28674 0.62505 +C 3.30083 2.04280 1.24977 +H 1.61559 -1.46539 -1.22624 +H 2.88452 -0.62590 -1.80978 +H 2.83549 -0.74988 0.58784 +H 1.34724 0.20027 0.54068 +H 4.81149 1.86384 -0.87745 +H 1.27672 2.49976 -0.48934 +H 2.69482 2.99544 -1.46015 +H 4.32435 2.10477 1.63025 +H 2.62366 1.76323 2.06311 + +18 +-1712.95 +N 0.87226 0.06883 -0.05413 +C 2.32316 -0.07169 -0.12112 +C 3.01635 1.26370 0.16278 +C 4.50792 1.14173 0.04680 +C 5.40676 1.98902 0.90930 +C 5.30409 0.51044 1.15704 +O 6.41495 -0.29258 0.73951 +H 0.43925 -0.83184 -0.25465 +H 0.55544 0.70556 -0.78415 +H 2.60821 -0.44385 -1.11203 +H 2.64371 -0.82105 0.61070 +H 2.73451 1.62027 1.16252 +H 2.67493 2.02251 -0.55262 +H 4.81934 0.95343 -0.97486 +H 4.95626 2.64986 1.64122 +H 6.31505 2.38339 0.46909 +H 4.77066 0.18930 2.04723 +H 6.99717 0.17412 0.11670 + +18 +-1714.74 +N 1.23338 -0.36251 -0.50179 +C 2.68398 -0.24883 -0.58365 +C 3.20013 0.78438 0.41519 +C 4.71781 0.87298 0.33458 +C 5.32709 1.58997 -0.87995 +C 6.02278 2.46519 0.15715 +O 5.22089 1.90783 1.22454 +H 0.89904 -1.00997 -1.21418 +H 0.80161 0.53824 -0.70545 +H 2.96886 0.03006 -1.60390 +H 3.13189 -1.22718 -0.37776 +H 2.90628 0.49482 1.43194 +H 2.74852 1.76463 0.21660 +H 5.20603 -0.08187 0.56915 +H 4.61769 2.12674 -1.51622 +H 5.99214 0.97992 -1.49577 +H 7.08603 2.25910 0.31080 +H 5.86126 3.54061 0.04585 + +14 +-1453.65 +N 2.88558 -0.90408 -2.30875 +C 3.19359 -0.48790 -1.27171 +C 3.58516 0.05634 0.03303 +C 4.37308 1.34321 -0.15206 +C 3.61026 2.59976 -0.60355 +C 4.23098 3.25013 0.62939 +O 4.66166 1.96225 1.13569 +H 4.19816 -0.67885 0.56659 +H 2.69288 0.23343 0.64453 +H 5.31311 1.18482 -0.69830 +H 2.51956 2.52634 -0.56987 +H 3.92657 3.01940 -1.56137 +H 5.08558 3.90588 0.43811 +H 3.52540 3.73938 1.30575 + +18 +-1711.91 +N 0.86728 0.09838 -0.22711 +C 2.31282 -0.06579 -0.28082 +C 3.00663 1.20484 0.20787 +C 4.51746 1.02477 0.17392 +C 5.20440 1.07978 -1.19713 +O 6.12996 2.09161 -0.73295 +C 5.34794 2.27979 0.47093 +H 0.41539 -0.74327 -0.58201 +H 0.57968 0.85734 -0.84419 +H 2.61705 -0.29823 -1.30651 +H 2.60221 -0.91588 0.34582 +H 2.69123 1.42638 1.23586 +H 2.70671 2.06065 -0.41088 +H 4.84561 0.16775 0.77613 +H 4.60110 1.45340 -2.03000 +H 5.72033 0.16317 -1.49565 +H 5.96740 2.22513 1.37025 +H 4.81446 3.23511 0.44687 + +14 +-1450.54 +N 3.59666 -1.06924 -2.36449 +C 3.59593 -0.59498 -1.31573 +C 3.59501 0.00000 0.00000 +C 4.36374 1.31289 -0.00195 +C 3.64346 2.51545 -0.63259 +O 3.28954 3.02424 0.67802 +C 4.23836 2.12135 1.29637 +H 4.05940 -0.69002 0.71425 +H 2.56376 0.15357 0.33992 +H 5.40406 1.19997 -0.33127 +H 2.75719 2.29558 -1.23407 +H 4.28716 3.22047 -1.16843 +H 5.14313 2.65354 1.60808 +H 3.80491 1.59982 2.15435 + +18 +-1717.17 +N 0.76340 0.24929 -0.23338 +C 2.16276 0.20753 -0.66065 +C 3.10601 0.45684 0.51784 +C 4.54885 0.40845 0.09362 +O 4.94376 1.47215 -0.78506 +C 5.59837 -0.09534 1.05006 +C 5.22516 -0.91234 -0.15454 +H 0.16612 0.10676 -1.04743 +H 0.54810 1.18406 0.11243 +H 2.32285 0.95592 -1.44497 +H 2.36702 -0.77393 -1.10299 +H 2.91592 -0.28748 1.30166 +H 2.90205 1.43961 0.96061 +H 5.77818 1.88569 -0.50470 +H 5.28159 -0.45869 2.02179 +H 6.57452 0.37394 1.05852 +H 5.93311 -0.97306 -0.97314 +H 4.65598 -1.82118 0.00328 + +20 +-1916.61 +C 1.04985 0.10705 -0.09405 +C 2.53988 0.05927 -0.04182 +C 3.36832 -0.69011 -1.06218 +C 2.76000 -1.43646 -2.20028 +C 3.44040 0.82966 -1.00058 +C 2.85330 1.65903 -2.11697 +N 4.67072 1.41050 -0.42580 +H 0.68262 0.89539 0.56970 +H 0.63740 -0.84414 0.25515 +H 0.64745 0.29872 -1.09041 +H 2.86277 -0.03189 0.99187 +H 4.22871 -1.23914 -0.68857 +H 1.83639 -0.99180 -2.57794 +H 2.52723 -2.46008 -1.88762 +H 3.47102 -1.49341 -3.03078 +H 1.96885 1.21659 -2.58011 +H 3.59695 1.80152 -2.90930 +H 2.56659 2.64721 -1.73978 +H 5.04690 0.82093 0.31511 +H 4.46476 2.30864 0.01057 + +18 +-1711.13 +N 0.77046 0.08565 0.37492 +C 2.20395 -0.16797 0.25377 +C 2.94343 1.13062 -0.07097 +C 4.46369 0.95693 -0.07283 +C 4.95647 0.16294 -1.24103 +C 6.19626 -0.68648 -1.12366 +O 4.88192 -1.25845 -1.08677 +H 0.29506 -0.79537 0.57034 +H 0.40688 0.40825 -0.52100 +H 2.36339 -0.91379 -0.53091 +H 2.57102 -0.58645 1.19689 +H 2.68836 1.88739 0.68236 +H 2.60999 1.51910 -1.04079 +H 4.78810 0.50772 0.87476 +H 4.92712 1.94856 -0.12281 +H 4.71143 0.59348 -2.20201 +H 6.75938 -0.67593 -0.19918 +H 6.78895 -0.85904 -2.01328 + +14 +-1450.85 +N 1.10752 0.08938 -0.59585 +C 2.25807 -0.03048 -0.50432 +C 3.71412 -0.17036 -0.38977 +C 4.28760 0.88005 0.55901 +C 5.77715 0.77385 0.65207 +C 6.49117 0.91855 1.97070 +O 6.24146 -0.36667 1.38241 +H 4.17364 -0.06999 -1.38016 +H 3.96055 -1.17604 -0.02958 +H 3.83055 0.77293 1.55133 +H 4.03089 1.88686 0.20647 +H 6.29704 1.04354 -0.25793 +H 5.92375 1.18269 2.85435 +H 7.51307 1.27717 1.96699 + +12 +-1304.19 +N 1.00000 0.00000 0.00000 +C 2.15101 0.00000 0.00000 +C 3.55701 0.00000 0.00000 +C 4.27966 1.06537 -0.37901 +C 5.74345 1.15408 -0.37517 +C 6.53561 0.35173 -1.37808 +O 6.45995 1.77933 -1.45141 +H 4.04980 -0.90451 0.33928 +H 3.76388 1.96560 -0.71258 +H 6.17359 1.28123 0.61427 +H 6.01763 -0.21074 -2.14478 +H 7.47555 -0.08206 -1.05926 + +10 +-1138.18 +N 0.84530 0.07915 -0.10171 +C 2.00432 0.03973 -0.06997 +C 3.53607 -0.02029 -0.02283 +C 4.73538 -0.06755 0.01380 +C 6.16291 -0.11844 0.05830 +C 6.92169 -0.79945 -1.04884 +O 6.78220 0.62528 -1.00016 +H 6.63073 -0.06865 1.03473 +H 6.37488 -1.33000 -1.81843 +H 7.89645 -1.21344 -0.82287 + +16 +-1568.22 +N 1.45928 -0.03982 0.46624 +C 2.65599 -0.04020 -0.37555 +C 2.24347 -0.49139 -1.74767 +C 2.73825 -1.56489 -2.37837 +C 3.33935 1.30371 -0.37970 +C 2.69414 2.59449 0.06803 +O 3.58113 1.86121 0.92635 +H 1.74448 0.26440 1.39871 +H 1.14328 -1.00257 0.57335 +H 3.36590 -0.76020 0.05103 +H 1.48443 0.10797 -2.24801 +H 3.49396 -2.20008 -1.92301 +H 2.38980 -1.83661 -3.37068 +H 4.15601 1.35239 -1.08932 +H 1.64086 2.60363 0.31971 +H 3.06056 3.52263 -0.35176 + +14 +-1407.81 +N 1.17350 0.24361 0.00272 +C 2.58406 -0.11787 -0.02988 +C 2.89620 -0.82493 -1.27647 +C 3.14658 -1.41270 -2.29440 +C 3.40646 1.13156 -0.07631 +C 3.72450 1.89742 1.18514 +O 4.69265 1.04609 0.55809 +H 0.95595 0.63834 0.91437 +H 0.62350 -0.60994 -0.07674 +H 2.83227 -0.73786 0.83923 +H 3.36950 -1.92816 -3.19828 +H 3.31773 1.69608 -0.99716 +H 3.30108 1.56655 2.12419 +H 3.87521 2.96676 1.10721 + +16 +-1565.99 +N 2.05211 -0.65095 -1.15908 +C 2.99151 -0.30131 -0.10568 +C 3.07916 1.18465 0.00374 +C 4.21507 1.89023 -0.12555 +C 4.33358 3.34741 -0.02323 +C 4.41710 3.97353 1.34602 +O 5.53521 3.97543 0.45199 +H 1.99572 -1.66553 -1.22885 +H 2.42619 -0.33055 -2.05163 +H 3.96748 -0.75199 -0.31620 +H 2.63655 -0.70966 0.84630 +H 2.14706 1.70637 0.21124 +H 5.14424 1.36216 -0.33103 +H 3.78491 3.88959 -0.78742 +H 4.47895 3.33557 2.21857 +H 3.90493 4.91314 1.50956 + +16 +-1566.95 +N 2.25166 -0.47237 1.33838 +C 2.28910 0.06851 -0.01507 +C 2.89907 1.45032 -0.02149 +C 2.13035 2.53930 -0.19583 +C 4.36570 1.51491 0.15771 +C 5.24972 1.25266 -1.03838 +O 5.17649 2.54674 -0.43359 +H 1.77397 -1.37208 1.32088 +H 1.67266 0.13873 1.91428 +H 1.27282 0.08498 -0.42476 +H 2.87507 -0.59846 -0.65627 +H 1.05619 2.47182 -0.32676 +H 2.57194 3.53165 -0.20620 +H 4.70275 1.13659 1.11767 +H 4.80147 1.13834 -2.01685 +H 6.15520 0.67977 -0.88645 + +14 +-1412.17 +N 1.01622 -0.01989 0.05042 +C 2.47000 0.00000 0.00000 +C 2.95202 1.36117 0.00000 +C 3.34930 2.48307 0.00000 +C 3.86847 3.81469 0.04183 +C 3.83756 4.66814 -1.19613 +O 2.86946 4.82534 -0.15163 +H 0.68967 -0.97582 -0.06837 +H 0.65039 0.51195 -0.73788 +H 2.80817 -0.52336 -0.90066 +H 2.86471 -0.54711 0.86210 +H 4.64029 4.01731 0.77508 +H 3.49971 4.23380 -2.12798 +H 4.58919 5.43966 -1.30158 + +20 +-1862.87 +N 1.27556 -0.21120 0.89084 +C 2.56102 0.45223 1.06877 +C 2.91834 1.25980 -0.17790 +C 4.27117 1.95704 -0.01756 +C 4.63203 2.76352 -1.26333 +C 5.97742 3.45939 -1.11311 +O 6.24963 4.19344 -2.29846 +H 0.54752 0.48407 0.73246 +H 1.02367 -0.69895 1.74972 +H 3.32945 -0.30412 1.26047 +H 2.51282 1.10881 1.94430 +H 2.14163 2.01116 -0.37027 +H 2.95012 0.59774 -1.05281 +H 5.04965 1.20858 0.17360 +H 4.24038 2.62187 0.85414 +H 3.85664 3.51228 -1.46877 +H 4.65800 2.11000 -2.14442 +H 6.77952 2.72995 -0.96270 +H 5.96513 4.15515 -0.26824 +H 7.11710 4.61638 -2.17992 + +16 +-1657.51 +C 1.02900 0.00124 -0.04988 +C 2.51958 -0.02166 -0.00966 +C 3.34498 -0.75672 -1.04026 +C 2.72787 -1.51175 -2.16804 +C 3.32259 0.75813 -1.03180 +C 4.49439 1.47016 -0.60162 +N 5.44033 2.04523 -0.25520 +H 0.64813 0.74238 0.66061 +H 0.62809 -0.97703 0.23389 +H 0.63896 0.25966 -1.03943 +H 2.87804 -0.05944 1.01520 +H 4.23765 -1.26160 -0.68160 +H 1.87956 -0.98487 -2.61572 +H 2.37972 -2.48953 -1.82001 +H 3.47006 -1.67719 -2.95585 +H 2.77112 1.24933 -1.82730 + +14 +-1462.42 +N 1.30034 -0.65845 0.82814 +C 2.57013 -0.30423 0.42047 +C 3.02628 0.88265 -0.02171 +C 2.20176 2.07923 -0.06043 +C 2.42301 3.17207 -0.80297 +C 4.47851 0.93308 -0.37949 +O 5.18511 -0.05783 -0.54483 +H 1.09850 -1.64821 0.69408 +H 0.56383 -0.06575 0.45325 +H 3.25025 -1.15575 0.48620 +H 1.31675 2.06924 0.57463 +H 3.25862 3.26774 -1.48839 +H 1.73420 4.01170 -0.75562 +H 4.90097 1.94515 -0.48511 + +14 +-1462.97 +N 1.13778 -0.07013 0.20654 +C 2.51510 0.01803 0.08733 +C 3.22665 -1.22853 -0.17036 +C 2.79857 -2.44582 0.19110 +C 3.13227 1.21082 0.16440 +C 4.58860 1.45124 0.09423 +O 5.04214 2.59019 0.09662 +H 0.64810 0.80889 0.06004 +H 0.73940 -0.82253 -0.35090 +H 4.17597 -1.17245 -0.69892 +H 1.87594 -2.59333 0.74435 +H 3.38477 -3.32893 -0.03790 +H 2.56005 2.11845 0.33080 +H 5.24417 0.56997 0.04929 + +18 +-1721.78 +N 3.73760 -1.15554 -0.30668 +C 2.60332 -0.27728 -0.06765 +C 2.96533 1.17562 0.02736 +C 4.18839 1.72368 -0.08596 +C 4.45780 3.20311 0.00003 +C 5.10106 3.74147 -1.27878 +O 4.18230 3.71017 -2.36676 +H 3.39965 -2.11111 -0.40485 +H 4.32892 -1.15368 0.52283 +H 2.10062 -0.58043 0.85744 +H 1.88405 -0.40027 -0.88481 +H 2.11543 1.83516 0.19775 +H 5.05240 1.08639 -0.26254 +H 5.13151 3.38098 0.84579 +H 3.52722 3.74897 0.19600 +H 5.99350 3.17046 -1.55697 +H 5.39993 4.78427 -1.13243 +H 3.88339 2.78677 -2.45570 + +18 +-1723.89 +N 2.69190 -0.57158 1.29192 +C 2.31514 0.07675 0.04098 +C 2.73230 1.52094 0.05219 +C 1.82652 2.51774 0.06892 +C 4.21882 1.82028 -0.03389 +C 4.90206 1.91723 1.33243 +O 5.12220 0.63398 1.90637 +H 2.52497 -1.57428 1.19421 +H 2.03876 -0.26336 2.01468 +H 1.23423 -0.03020 -0.10829 +H 2.79866 -0.43477 -0.79974 +H 0.76060 2.31877 0.10889 +H 2.13127 3.55988 0.05581 +H 4.35977 2.77257 -0.55966 +H 4.70747 1.05257 -0.64721 +H 4.32143 2.52396 2.03484 +H 5.88441 2.38736 1.21674 +H 4.28217 0.13132 1.79070 + +16 +-1566.27 +N 1.01448 -0.01231 0.02605 +C 2.47000 0.00000 0.00000 +C 2.95202 1.36117 0.00000 +C 3.34930 2.48307 0.00000 +C 3.83132 3.84424 0.00000 +C 2.68488 4.85189 -0.02894 +O 3.19095 6.18283 0.01142 +H 0.68973 -0.97260 -0.05828 +H 0.66834 0.48115 -0.79542 +H 2.82173 -0.53139 -0.89061 +H 2.84785 -0.54083 0.87355 +H 4.48833 4.02211 -0.85972 +H 4.45221 4.02948 0.88480 +H 2.00622 4.71414 0.81986 +H 2.09690 4.74395 -0.94659 +H 3.59278 6.31439 0.88777 + +18 +-1720.5 +N 0.84733 -0.04812 0.12361 +C 2.30630 -0.10211 0.06114 +C 2.90324 1.29512 -0.14352 +C 4.40673 1.25159 -0.20063 +C 5.12697 1.63988 -1.26462 +C 6.61869 1.61859 -1.32969 +O 7.00488 0.76862 -2.39720 +H 0.47999 -0.99408 0.21990 +H 0.48064 0.30953 -0.75811 +H 2.60650 -0.76580 -0.75758 +H 2.68205 -0.53835 0.99319 +H 2.60843 1.95108 0.68547 +H 2.49666 1.74105 -1.06047 +H 4.91219 0.89541 0.69544 +H 4.62346 2.01129 -2.15506 +H 7.07520 1.25008 -0.40575 +H 7.00376 2.62303 -1.52843 +H 6.57423 -0.08883 -2.24041 + +18 +-1722.83 +N 1.95835 -0.51705 1.58048 +C 2.10394 -0.05314 0.19728 +C 3.40178 0.73559 -0.02973 +C 4.66253 -0.09684 0.08903 +C 5.25648 -0.62167 -0.99792 +C 5.25914 -0.25611 1.46278 +O 4.56540 -1.25114 2.19443 +H 1.10584 -1.07846 1.64679 +H 1.79974 0.28861 2.18901 +H 1.24693 0.58439 -0.04864 +H 2.06877 -0.91747 -0.47532 +H 3.45404 1.58771 0.65946 +H 3.35429 1.17856 -1.03390 +H 4.83966 -0.49929 -1.99235 +H 6.16372 -1.21250 -0.91283 +H 5.21703 0.68700 2.01696 +H 6.31150 -0.55136 1.41255 +H 3.60821 -1.12727 2.00621 + +16 +-1566.03 +N 0.95224 0.00056 -0.00869 +C 2.41661 0.00736 0.02297 +C 2.97739 1.43282 0.00000 +C 4.42139 1.43282 0.00000 +C 5.61155 1.43282 0.00000 +C 7.05555 1.43282 0.00000 +O 7.54506 2.76718 -0.00602 +H 0.62192 -0.96468 -0.00240 +H 0.62692 0.40486 -0.88636 +H 2.79347 -0.56487 -0.83390 +H 2.75043 -0.51235 0.92899 +H 2.60428 1.98766 0.86943 +H 2.60916 1.95814 -0.88982 +H 7.45400 0.92057 -0.88095 +H 7.45370 0.93245 0.88741 +H 7.04758 3.24277 -0.69269 + +15 +-1431.46 +N 1.03145 0.10682 0.14691 +C 2.46603 0.13811 -0.14183 +C 2.72455 -0.54370 -1.45048 +C 3.58334 -1.55878 -1.62129 +C 2.90431 1.58931 -0.25308 +N 3.76848 2.09552 0.57137 +O 3.97099 3.44174 0.24271 +H 0.87874 0.55406 1.05132 +H 0.75551 -0.86639 0.27400 +H 3.01484 -0.34063 0.67728 +H 2.16959 -0.18014 -2.31388 +H 4.16369 -1.96278 -0.79731 +H 3.72237 -2.00836 -2.60011 +H 2.43949 2.19904 -1.04998 +H 4.63638 3.72122 0.89908 + +15 +-1486.41 +N 1.22435 0.20455 0.25786 +C 2.65941 0.11536 -0.09674 +C 2.89459 -0.03103 -1.57732 +C 1.99122 0.02498 -2.56683 +C 3.42271 1.37248 0.41055 +N 2.63246 2.35945 0.93834 +O 4.64220 1.50464 0.35598 +H 1.16409 0.18359 1.27639 +H 0.78225 -0.65999 -0.05462 +H 3.08364 -0.75128 0.42322 +H 3.93762 -0.19549 -1.85305 +H 0.93776 0.20544 -2.37882 +H 2.29805 -0.09319 -3.60192 +H 1.64761 2.32993 0.69423 +H 3.06826 3.24711 1.14272 + +16 +-1656.48 +C 0.95629 -0.00579 0.04959 +C 2.47039 0.01314 0.00801 +C 3.17638 1.05000 0.91674 +C 4.25047 -0.02295 1.23155 +C 3.20044 -1.08650 0.81879 +C 5.44409 0.02793 0.40979 +N 6.39963 0.06851 -0.24813 +H 0.56733 -0.86718 -0.50270 +H 0.54772 0.90021 -0.40926 +H 0.58017 -0.06422 1.07620 +H 2.82795 0.06512 -1.03028 +H 2.59566 1.34812 1.79855 +H 3.52067 1.95724 0.41084 +H 4.50309 -0.06882 2.29789 +H 3.56444 -1.93579 0.23244 +H 2.62759 -1.47693 1.66917 + +23 +-2189.55 +C 0.96868 -0.10478 -0.02335 +C 2.50001 0.00733 -0.04401 +C 3.02995 -0.84342 -1.20794 +C 3.03060 1.48683 -0.04206 +C 2.59162 2.27439 -1.29169 +C 2.51618 2.23745 1.20614 +C 4.57417 1.50109 0.01882 +H 0.53671 0.38411 0.85406 +H 0.66313 -1.15667 0.02075 +H 0.51620 0.32883 -0.92064 +H 2.86004 -0.46863 0.87899 +H 2.70556 -0.45293 -2.17778 +H 2.66081 -1.87123 -1.12876 +H 4.12189 -0.90056 -1.20479 +H 2.96714 1.81746 -2.21202 +H 2.97730 3.29994 -1.26074 +H 1.50228 2.34291 -1.36609 +H 2.75344 1.68692 2.12279 +H 1.43338 2.39232 1.17174 +H 2.97505 3.22942 1.28785 +H 4.94098 0.90377 0.86046 +H 4.95528 2.52084 0.14592 +H 5.02246 1.10863 -0.89917 + +13 +-1327.09 +N 1.10608 0.20007 -0.45619 +C 2.52784 -0.02586 -0.10439 +C 3.11061 -0.98165 -1.05721 +C 3.58305 -1.76790 -1.83319 +C 3.30693 1.31394 -0.12290 +N 2.66477 2.35710 -0.73813 +O 4.42618 1.46511 0.35897 +H 0.69229 0.75742 0.29115 +H 0.63461 -0.70353 -0.42437 +H 2.57420 -0.41892 0.91722 +H 4.00725 -2.46027 -2.52339 +H 1.85319 2.13857 -1.30731 +H 3.17704 3.21341 -0.89144 + +15 +-1438.35 +N 2.02125 -0.70784 -1.02205 +C 3.12592 -0.33503 -0.15447 +C 3.05822 1.12859 0.12587 +C 4.05022 1.98689 -0.15396 +C 3.89699 3.42000 0.15970 +N 4.83679 4.26992 -0.10102 +O 4.41887 5.54461 0.29964 +H 2.05428 -1.71221 -1.18943 +H 2.15281 -0.26998 -1.93334 +H 4.07570 -0.61780 -0.62136 +H 3.04551 -0.88330 0.79007 +H 2.13986 1.48063 0.59131 +H 4.98296 1.68358 -0.61370 +H 2.94437 3.72917 0.62603 +H 5.18394 6.09971 0.05879 + +15 +-1490.47 +N 3.76744 -0.93483 0.84523 +C 2.78109 -0.20740 0.05846 +C 3.09280 1.24664 -0.09846 +C 4.25497 1.85373 0.19754 +C 4.40534 3.31081 -0.00457 +N 5.66745 3.76454 0.21232 +O 3.49455 4.05631 -0.33552 +H 3.52338 -1.92456 0.84026 +H 3.68354 -0.63907 1.81775 +H 1.80006 -0.31526 0.53497 +H 2.71066 -0.65920 -0.93691 +H 2.27749 1.84636 -0.50137 +H 5.10194 1.29715 0.57863 +H 6.44594 3.16726 0.44539 +H 5.83659 4.75147 0.07120 + +15 +-1436.69 +N 1.10599 -0.11945 -0.14113 +C 2.53841 0.17465 -0.05983 +C 2.86599 1.63737 0.05617 +C 1.99603 2.65646 0.15595 +C 4.31089 1.99274 0.06775 +N 5.25791 1.11384 -0.02619 +O 6.49334 1.77095 0.01844 +H 0.98496 -1.13122 -0.13897 +H 0.76343 0.19743 -1.04697 +H 3.02262 -0.24365 -0.94996 +H 2.94293 -0.34948 0.81370 +H 0.92521 2.47603 0.17237 +H 2.31244 3.69083 0.24085 +H 4.54750 3.06827 0.16300 +H 7.12627 1.03091 -0.03946 + +15 +-1487.22 +N 1.78803 -0.31688 1.07666 +C 2.83511 0.05771 0.12300 +C 2.88556 1.52652 -0.21037 +C 1.97613 2.45554 0.13796 +C 4.07222 1.90950 -1.03126 +N 4.62061 3.12267 -0.75423 +O 4.57644 1.14705 -1.84519 +H 1.91324 -1.29869 1.31941 +H 0.88742 -0.26636 0.60274 +H 2.69210 -0.52270 -0.79591 +H 3.79848 -0.24072 0.55280 +H 1.10760 2.19356 0.73394 +H 2.05209 3.49129 -0.17383 +H 4.32903 3.68244 0.03319 +H 5.48001 3.36212 -1.22808 + +15 +-1434.72 +N 1.45586 -0.31942 -0.91107 +C 2.07457 0.16641 0.32752 +C 2.84019 1.46526 0.04131 +C 2.11973 2.77922 0.13990 +C 0.79713 2.91977 0.28136 +N 4.09571 1.32684 -0.27979 +O 4.72481 2.55294 -0.52790 +H 1.10662 -1.26333 -0.75570 +H 2.19149 -0.40672 -1.61511 +H 2.78037 -0.58329 0.70306 +H 1.31816 0.31940 1.10172 +H 2.74278 3.66594 0.07355 +H 0.11276 2.07918 0.31982 +H 0.35700 3.91139 0.33332 +H 5.62926 2.27885 -0.76765 + +13 +-1277. +N 1.01629 -0.01783 0.03681 +C 2.47000 0.00000 0.00000 +C 2.95202 1.36117 0.00000 +C 3.34930 2.48307 0.00000 +C 4.06883 3.72449 0.01445 +N 3.32135 4.76782 -0.03709 +O 4.14947 5.90007 -0.01576 +H 0.68976 -0.97567 -0.06743 +H 0.65762 0.49854 -0.76513 +H 2.81680 -0.52751 -0.89490 +H 2.85600 -0.54338 0.86841 +H 5.16998 3.71508 0.06418 +H 3.50436 6.63167 -0.03532 + +13 +-1329.87 +N 1.01716 -0.01643 0.04724 +C 2.47000 0.00000 0.00000 +C 2.95202 1.36117 0.00000 +C 3.34930 2.48307 0.00000 +C 3.91043 3.80973 -0.01010 +N 5.26972 3.87153 0.02965 +O 3.20011 4.80021 -0.06091 +H 0.68749 -0.97323 -0.05746 +H 0.65124 0.50341 -0.74937 +H 2.81031 -0.52533 -0.89865 +H 2.86197 -0.54555 0.86436 +H 5.84229 3.04201 0.07547 +H 5.70596 4.78193 0.02581 + +17 +-1575.59 +N 2.75619 -0.32929 1.84437 +C 2.57956 -0.32387 0.39773 +C 3.14638 0.94786 -0.23672 +C 4.63056 1.19278 0.03629 +C 5.47133 0.06093 -0.48183 +N 6.01484 0.12428 -1.65478 +O 6.70364 -1.07070 -1.89628 +H 2.33081 -1.17199 2.23135 +H 2.24468 0.45325 2.25344 +H 1.51138 -0.39752 0.16488 +H 3.06125 -1.21025 -0.02716 +H 2.57761 1.81634 0.11963 +H 2.98387 0.89119 -1.32046 +H 4.82786 1.30791 1.10663 +H 4.93914 2.11965 -0.46062 +H 5.56393 -0.83423 0.15885 +H 7.07121 -0.92159 -2.78770 + +17 +-1632.8 +N 1.57689 -2.04935 -0.63986 +C 1.54397 -0.85142 0.19754 +C 2.67917 0.11730 -0.13911 +C 4.08119 -0.48966 -0.12246 +C 4.42586 -1.09116 1.21828 +N 4.12397 -2.41577 1.34288 +O 4.90858 -0.45300 2.14441 +H 0.73730 -2.60114 -0.45437 +H 1.50030 -1.77036 -1.62073 +H 1.59286 -1.14869 1.24959 +H 0.58444 -0.34118 0.05716 +H 2.63950 0.94967 0.57437 +H 2.50214 0.54892 -1.13240 +H 4.82565 0.28459 -0.34326 +H 4.19001 -1.24896 -0.90553 +H 3.45612 -2.83706 0.70176 +H 4.23868 -2.83009 2.25774 + +20 +-1915.19 +C 0.94119 0.01742 -0.02771 +C 2.45663 -0.04624 0.03017 +C 3.14841 1.00022 0.94548 +C 4.20939 -0.07585 1.27130 +C 3.13646 -1.14187 0.91928 +C 2.39631 -1.77302 2.08032 +N 3.74602 -2.14393 0.04233 +H 0.54282 -0.83986 -0.57894 +H 0.61635 0.92764 -0.54162 +H 0.49278 0.01936 0.96995 +H 2.85942 0.00675 -0.99418 +H 2.55568 1.30860 1.81440 +H 3.52403 1.89468 0.44145 +H 5.07998 -0.02841 0.60450 +H 4.56830 -0.07287 2.30529 +H 1.97096 -1.01455 2.74660 +H 3.06540 -2.39732 2.68326 +H 1.57261 -2.40469 1.73003 +H 4.28700 -1.76629 -0.73529 +H 3.07430 -2.78919 -0.37229 + +14 +-1414.83 +N 1.41038 0.49213 0.55942 +C 2.50983 -0.00941 -0.31232 +C 2.21982 0.37407 -1.73090 +C 2.11979 -0.49577 -2.74670 +C 3.83907 0.63993 0.14610 +O 3.60994 1.66218 1.01811 +O 4.95665 0.31625 -0.22434 +H 1.42330 -0.07207 1.41572 +H 0.52847 0.22661 0.11019 +H 2.59316 -1.09366 -0.17943 +H 2.10420 1.43615 -1.94325 +H 2.24756 -1.56474 -2.60305 +H 1.92405 -0.14849 -3.75623 +H 2.62528 1.72215 1.10532 + +12 +-1255.41 +N 1.09179 0.26841 -0.35804 +C 2.53094 0.01506 -0.06214 +C 3.08132 -0.88311 -1.08504 +C 3.52754 -1.62222 -1.92049 +C 3.27158 1.36935 -0.06085 +O 2.51863 2.35067 -0.63567 +O 4.39210 1.56642 0.38450 +H 0.65407 0.58408 0.51282 +H 0.65862 -0.64108 -0.54119 +H 2.60835 -0.42167 0.93876 +H 3.93144 -2.27131 -2.66360 +H 1.68091 1.91261 -0.93051 + +14 +-1414.1 +N 2.01458 -0.55483 -1.13801 +C 2.97466 -0.28270 -0.08182 +C 3.09045 1.19547 0.08694 +C 4.23553 1.87591 -0.08509 +C 4.39466 3.32950 0.10265 +O 3.28674 4.05004 -0.14911 +O 5.46528 3.82513 0.41234 +H 1.82700 -1.55693 -1.16371 +H 2.43812 -0.33602 -2.03954 +H 3.93655 -0.74996 -0.32052 +H 2.61883 -0.72037 0.85673 +H 2.17881 1.69412 0.40673 +H 5.16254 1.36543 -0.32788 +H 2.55738 3.53279 -0.53637 + +14 +-1420.14 +N 3.28482 -0.82566 0.66325 +C 2.51069 0.02331 -0.25172 +C 2.94206 1.45221 -0.14184 +C 2.11163 2.45510 0.19181 +C 4.34631 1.81107 -0.47893 +O 5.21956 0.81694 -0.20904 +O 4.68439 2.89170 -0.93318 +H 3.03075 -1.80081 0.47767 +H 2.94271 -0.65770 1.61537 +H 1.44325 -0.09542 -0.03469 +H 2.67070 -0.32281 -1.27921 +H 1.06696 2.27914 0.42421 +H 2.45811 3.48588 0.23255 +H 4.77144 0.04385 0.21733 + +12 +-1255.59 +N 1.01840 -0.01199 0.05240 +C 2.47000 0.00000 0.00000 +C 2.95202 1.36117 0.00000 +C 3.34930 2.48307 0.00000 +C 3.87102 3.82654 -0.00719 +O 5.21931 3.88403 0.05065 +O 3.14267 4.80134 -0.07340 +H 0.68474 -0.97003 -0.02947 +H 0.64730 0.49028 -0.75319 +H 2.80695 -0.52596 -0.89947 +H 2.86389 -0.54555 0.86351 +H 5.60777 2.98890 0.09580 + +16 +-1562.49 +N 2.81510 -1.04423 1.09679 +C 2.45219 -0.21459 -0.05415 +C 2.95059 1.21908 0.12931 +C 4.47077 1.35782 0.02124 +C 5.24522 1.16611 1.30329 +O 5.00825 0.01179 1.95284 +O 6.08758 1.96233 1.69283 +H 2.51824 -2.00700 0.89970 +H 2.21539 -0.76909 1.88704 +H 1.36337 -0.21958 -0.17042 +H 2.88249 -0.65112 -0.96173 +H 2.59151 1.63219 1.07944 +H 2.49911 1.82277 -0.66789 +H 4.67836 2.38798 -0.30026 +H 4.88901 0.70031 -0.74866 +H 4.27902 -0.52618 1.54870 + +15 +-1482.38 +N 1.49685 -0.24179 -0.98507 +C 2.53982 -0.11151 0.01883 +C 2.98260 1.31285 0.09403 +C 4.24672 1.71427 -0.08821 +N 4.60092 3.03229 -0.00385 +C 5.86637 3.52126 -0.18317 +O 6.14587 4.71000 -0.10195 +H 1.18589 -1.21127 -1.01996 +H 1.89071 -0.04122 -1.90359 +H 3.37062 -0.78377 -0.22147 +H 2.14205 -0.41275 0.99366 +H 2.20420 2.03726 0.32346 +H 5.03966 1.00492 -0.31383 +H 3.89719 3.73368 0.20085 +H 6.61912 2.74802 -0.40913 + +15 +-1481.16 +N 2.83778 -0.55053 1.26374 +C 2.38585 0.08523 0.02959 +C 2.82972 1.53255 -0.05590 +C 1.93387 2.53211 -0.09145 +N 4.16930 1.85469 -0.11265 +C 5.24500 1.00895 -0.10731 +O 6.39952 1.41794 -0.16733 +H 2.44138 -1.48717 1.32085 +H 2.45846 -0.03444 2.05709 +H 1.29260 0.01200 -0.01923 +H 2.77308 -0.46928 -0.83278 +H 0.86633 2.33701 -0.05375 +H 2.23208 3.57376 -0.15748 +H 4.43630 2.83059 -0.15632 +H 5.00782 -0.06331 -0.06647 + +19 +-1737. +N 1.02424 -0.05469 0.07312 +C 2.47715 -0.13379 0.23091 +C 3.12611 1.25751 0.35588 +C 2.59715 2.07777 1.55252 +N 2.87302 1.46294 2.85563 +C 4.65804 1.12662 0.41034 +O 5.08968 0.36069 1.52823 +H 0.65176 -1.00042 -0.01898 +H 0.80213 0.41641 -0.80372 +H 2.89131 -0.65451 -0.64005 +H 2.70061 -0.75188 1.10659 +H 2.88654 1.82642 -0.55330 +H 1.51865 2.24577 1.45552 +H 3.06856 3.06737 1.53843 +H 2.28336 0.62807 2.93467 +H 2.52328 2.08790 3.58471 +H 5.12921 2.11331 0.47045 +H 5.03321 0.63684 -0.49407 +H 4.57352 0.69705 2.29596 + +19 +-1736.93 +N 1.71364 2.42861 -1.80210 +C 2.53579 2.60217 -0.60967 +C 3.87106 1.87632 -0.78469 +C 4.78082 1.99855 0.44551 +N 5.99185 1.16350 0.27911 +C 5.23128 3.44515 0.72678 +O 6.18917 3.43878 1.78723 +H 0.82068 2.90554 -1.67198 +H 1.48956 1.44228 -1.93131 +H 2.00084 2.20931 0.26186 +H 2.69387 3.67246 -0.45335 +H 4.38995 2.26667 -1.67072 +H 3.67388 0.81287 -0.97966 +H 4.25965 1.61827 1.33211 +H 6.47779 1.44515 -0.57546 +H 5.70835 0.19530 0.11944 +H 4.39563 4.07711 1.03737 +H 5.70483 3.89523 -0.15237 +H 6.67004 2.59097 1.67166 + +16 +-1657.07 +C 0.97076 -0.01319 0.01193 +C 2.48673 0.00370 0.02314 +C 3.15193 1.04650 0.95759 +C 4.24384 -0.00720 1.23540 +C 3.19277 -1.09148 0.88171 +C 3.69150 -2.23584 0.15341 +N 4.09106 -3.15611 -0.43053 +H 0.59980 -0.86441 -0.56808 +H 0.57923 0.90140 -0.44513 +H 0.55931 -0.08840 1.02394 +H 2.87818 0.07021 -1.00310 +H 2.56102 1.30814 1.84312 +H 3.49431 1.96557 0.47512 +H 5.09524 0.05568 0.54642 +H 4.62210 -0.02959 2.26122 +H 2.60307 -1.38665 1.76121 + +17 +-1623.91 +N 3.31508 -1.34025 1.96656 +C 2.53917 -1.12040 0.74398 +C 2.33575 0.36608 0.43392 +C 3.62830 1.10363 0.08421 +N 4.50739 1.20240 1.22752 +C 5.00956 2.38200 1.69861 +O 4.80569 3.49209 1.22750 +H 3.37971 -2.34604 2.13435 +H 2.78728 -0.96824 2.75886 +H 1.56045 -1.59980 0.85854 +H 3.04593 -1.61042 -0.09433 +H 1.84100 0.85900 1.28040 +H 1.65370 0.44403 -0.42148 +H 3.39286 2.10484 -0.29118 +H 4.17468 0.57054 -0.70139 +H 4.70011 0.33483 1.72424 +H 5.64149 2.22944 2.58898 + +12 +-1302.61 +N 1.03154 -0.30357 -0.02290 +C 2.37949 -0.02451 -0.03530 +C 3.05352 1.13799 0.00000 +C 2.31504 2.42968 0.01492 +O 2.85859 3.52219 0.14374 +C 4.45952 1.13799 0.00000 +C 5.64968 1.13799 0.00000 +H 0.80645 -1.24338 0.30309 +H 0.43066 0.39920 0.39984 +H 2.95604 -0.95051 -0.08931 +H 1.22187 2.36005 -0.09829 +H 6.71480 1.15289 -0.00034 + +14 +-1466.42 +N 0.08482 1.21190 0.44091 +C 1.30052 0.57832 0.49436 +C 2.33934 0.76744 -0.32740 +C 3.59250 -0.00643 -0.12941 +O 3.71880 -0.86016 0.73954 +C 4.68214 0.33464 -1.08416 +C 5.85924 -0.30084 -1.02462 +H -0.68318 0.66023 0.81954 +H -0.13894 1.64156 -0.45263 +H 1.36844 -0.13361 1.31854 +H 2.29201 1.48259 -1.13693 +H 4.50467 1.10424 -1.82481 +H 6.05049 -1.07456 -0.28504 +H 6.65953 -0.05972 -1.71568 + +12 +-1305.66 +N 0.88219 -0.02202 0.21170 +C 2.24067 -0.00391 0.02466 +C 3.03689 1.06997 0.08163 +C 4.50671 1.02448 -0.12088 +O 5.15228 2.06695 -0.07075 +C 5.21386 -0.21359 -0.38364 +C 5.80954 -1.23404 -0.60111 +H 0.39459 -0.75783 -0.29586 +H 0.42266 0.88303 0.13581 +H 2.63800 -0.99816 -0.17395 +H 2.64198 2.05823 0.29027 +H 6.34893 -2.13290 -0.79275 + +12 +-1302.66 +N 0.95967 0.14104 0.14739 +C 2.31739 -0.04687 0.06632 +C 3.00405 -1.19373 0.00539 +C 2.36274 -2.51619 0.08132 +O 3.01166 -3.54645 -0.05748 +C 3.03416 1.18643 0.04026 +C 3.63293 2.22663 0.01849 +H 0.66579 1.07794 -0.12554 +H 0.40356 -0.57128 -0.31461 +H 4.08569 -1.21239 -0.07472 +H 1.27793 -2.53373 0.26933 +H 4.16650 3.14954 0.00377 + +18 +-1718.79 +N 1.27851 0.12034 0.46862 +C 2.60329 0.23311 -0.13982 +C 2.55291 -0.32070 -1.57082 +C 3.91750 -0.31872 -2.25386 +O 3.81546 -0.89748 -3.55122 +C 3.00092 1.67995 -0.09896 +C 4.08744 2.15344 0.52643 +H 1.33197 0.44639 1.43322 +H 1.00655 -0.85953 0.51692 +H 3.30289 -0.37169 0.45068 +H 1.84267 0.24584 -2.18848 +H 2.17047 -1.35047 -1.55792 +H 4.64974 -0.89494 -1.67886 +H 4.30168 0.69781 -2.37891 +H 3.45647 -1.79502 -3.44881 +H 2.34864 2.38008 -0.61933 +H 4.77065 1.50296 1.06306 +H 4.31175 3.21602 0.51408 + +16 +-1560.72 +N 1.02268 -0.00604 0.18398 +C 2.47000 0.00000 0.00000 +C 2.87203 -0.74608 -1.27974 +C 2.26712 -0.18310 -2.56373 +O 2.73145 -0.94449 -3.67744 +C 2.95202 1.36117 0.00000 +C 3.34930 2.48307 0.00000 +H 0.79898 0.45279 1.06616 +H 0.69520 -0.96655 0.26828 +H 2.91725 -0.53187 0.84882 +H 2.58867 -1.80414 -1.19444 +H 3.96664 -0.75038 -1.37698 +H 2.54606 0.86167 -2.72843 +H 1.17540 -0.25067 -2.55262 +H 3.67997 -0.75460 -3.78019 +H 3.69622 3.49063 -0.00149 + +16 +-1574.34 +N 4.05967 -2.09239 -0.15844 +C 3.81613 -0.92191 0.66868 +C 3.10173 0.11654 -0.12714 +C 3.55304 1.36155 -0.31763 +O 2.84485 2.28214 -1.04795 +C 3.36055 3.54070 -1.22175 +C 2.70066 4.48296 -1.89678 +H 4.56502 -2.78739 0.38781 +H 4.67748 -1.83266 -0.92631 +H 4.76652 -0.54543 1.06284 +H 3.19443 -1.20763 1.52366 +H 2.14640 -0.16970 -0.56115 +H 4.49008 1.71521 0.08890 +H 4.33111 3.71666 -0.78005 +H 1.72741 4.27815 -2.33031 +H 3.12092 5.47444 -2.02731 + +16 +-1574.01 +N 0.41430 -0.14036 -0.02274 +C 1.86960 -0.01398 0.03438 +C 2.40638 1.39173 -0.12570 +C 1.64448 2.50025 -0.18187 +O 3.78487 1.41269 -0.30174 +C 4.55101 2.38697 0.28806 +C 5.86955 2.46017 0.08998 +H 0.16876 -1.11995 0.10675 +H 0.11057 0.09988 -0.96525 +H 2.29959 -0.64899 -0.74935 +H 2.21577 -0.40826 0.99712 +H 0.56777 2.45096 -0.05740 +H 2.07061 3.48059 -0.35776 +H 4.01964 3.06928 0.93668 +H 6.37540 1.74907 -0.55216 +H 6.46217 3.23012 0.57037 + +18 +-1721.15 +N 0.80569 0.11096 0.67662 +C 2.25782 -0.03166 0.51192 +C 2.99307 1.32885 0.47223 +C 2.79056 2.13031 1.77233 +O 1.42818 2.51063 1.94616 +C 4.46947 1.10522 0.22562 +C 5.13449 1.57775 -0.83701 +H 0.38617 -0.82099 0.68908 +H 0.42402 0.56429 -0.15764 +H 2.44933 -0.58742 -0.41405 +H 2.64076 -0.64106 1.33921 +H 2.56384 1.91192 -0.35483 +H 3.38418 3.05075 1.75601 +H 3.09746 1.55050 2.65000 +H 0.90224 1.69991 1.76532 +H 5.01465 0.52654 0.96964 +H 4.64256 2.16669 -1.60535 +H 6.19734 1.38842 -0.95651 + +18 +-1780.03 +C 1.10035 0.17746 0.14361 +C 2.57015 -0.08418 -0.18521 +C 2.83494 -1.54747 -0.56073 +C 2.75403 -1.56440 -2.07613 +C 3.23975 -0.20022 -2.44462 +C 2.31227 0.97372 -2.46332 +N 3.13941 0.72924 -1.28741 +H 0.92186 1.24213 0.32226 +H 0.81821 -0.36417 1.05286 +H 0.42747 -0.16077 -0.64803 +H 3.14568 0.14675 0.72002 +H 2.14209 -2.25602 -0.09709 +H 3.85139 -1.82280 -0.25267 +H 3.37624 -2.35579 -2.50372 +H 1.72262 -1.71534 -2.41529 +H 4.17525 -0.17275 -2.98503 +H 2.59968 1.83061 -3.06162 +H 1.24499 0.81214 -2.42229 + +16 +-1565.58 +N 0.98034 -0.10676 -0.01970 +C 2.44656 -0.01990 0.04919 +C 2.97739 1.43282 0.00000 +C 2.44258 2.27088 1.17623 +O 1.02867 2.44584 1.10361 +C 4.42139 1.43282 0.00000 +C 5.61155 1.43282 0.00000 +H 0.70998 -1.09116 0.03786 +H 0.67542 0.19926 -0.94734 +H 2.86750 -0.60093 -0.78086 +H 2.77712 -0.50678 0.97523 +H 2.61433 1.88610 -0.93221 +H 2.89243 3.27019 1.17689 +H 2.68056 1.80415 2.13940 +H 0.65889 1.55196 0.92777 +H 6.67770 1.43716 -0.00047 + +18 +-1723.31 +N 2.20170 -0.89162 1.30358 +C 2.16332 -0.32313 -0.04442 +C 3.08678 0.89335 -0.18105 +C 4.57918 0.60562 0.05704 +O 4.78876 0.16680 1.39494 +C 5.15698 -0.37900 -0.92782 +C 5.73425 -1.55364 -0.63567 +H 1.58871 -1.70842 1.33299 +H 1.79272 -0.22305 1.96014 +H 1.13473 -0.02205 -0.27180 +H 2.43902 -1.09561 -0.76952 +H 2.75895 1.65820 0.53594 +H 2.95469 1.32065 -1.18325 +H 5.13255 1.54551 -0.05237 +H 4.06586 -0.47369 1.57438 +H 5.10277 -0.08195 -1.97228 +H 5.83329 -1.89814 0.38947 +H 6.13029 -2.19141 -1.41788 + +16 +-1561.8 +N 1.08207 -0.22322 -0.58241 +C 2.46997 -0.25849 -0.12994 +C 3.06752 1.14733 -0.13824 +C 4.53551 1.16196 0.29568 +O 5.06254 2.46829 0.07006 +C 4.70643 0.82311 1.71586 +C 4.84825 0.54953 2.87801 +H 0.70753 -1.17141 -0.60150 +H 1.03829 0.11886 -1.54195 +H 3.04636 -0.91961 -0.78636 +H 2.49573 -0.68385 0.87833 +H 2.47908 1.81287 0.50843 +H 2.99442 1.57510 -1.14746 +H 5.11505 0.47212 -0.32719 +H 4.64008 3.05693 0.71914 +H 4.97665 0.30809 3.90738 + +18 +-1716.52 +N 1.39090 -1.68469 -0.31518 +C 2.61578 -1.17950 0.30194 +C 2.83900 0.27982 -0.08914 +C 4.08330 0.86308 0.57599 +O 5.23309 0.14208 0.12904 +C 6.45011 0.55247 0.58885 +C 6.74428 1.56598 1.41150 +H 1.28419 -2.67229 -0.08425 +H 1.48289 -1.64307 -1.33024 +H 3.45958 -1.80116 -0.01654 +H 2.52646 -1.26924 1.39002 +H 1.96805 0.88224 0.19535 +H 2.94900 0.34784 -1.17847 +H 3.99323 0.78861 1.66697 +H 4.17203 1.91828 0.28921 +H 7.22172 -0.08799 0.17603 +H 5.99460 2.22277 1.83592 +H 7.77821 1.76211 1.67958 + +11 +-1211.43 +N 1.01801 -0.28257 -0.02563 +C 2.36833 -0.01864 -0.03192 +C 3.05352 1.13799 0.00000 +C 2.33900 2.43273 0.00955 +O 2.90302 3.51319 0.13399 +C 4.45952 1.13799 0.00000 +N 5.61053 1.13799 0.00000 +H 0.77180 -1.22550 0.27858 +H 0.40755 0.42153 0.38225 +H 2.93398 -0.95298 -0.08186 +H 1.24447 2.38270 -0.10136 + +13 +-1340.19 +N 1.06077 -0.30145 -0.11360 +C 2.40698 -0.03976 -0.07520 +C 3.05352 1.13799 0.00000 +C 2.36001 2.46916 0.01634 +O 2.36016 3.01008 1.33134 +C 4.45952 1.13799 0.00000 +N 5.61053 1.13799 0.00000 +H 0.79359 -1.22998 0.21219 +H 0.43758 0.43143 0.21494 +H 2.98498 -0.96568 -0.12639 +H 1.32179 2.40519 -0.32328 +H 2.86482 3.17991 -0.64714 +H 2.00118 2.33390 1.93059 + +11 +-1211.08 +N 0.91816 -0.02384 0.18262 +C 2.28079 -0.00073 0.04253 +C 3.05912 1.08692 0.06931 +C 4.54034 1.05404 -0.07316 +O 5.15918 2.11621 -0.04276 +C 5.26503 -0.19497 -0.25387 +N 5.80820 -1.21266 -0.40190 +H 0.45090 -0.80652 -0.27307 +H 0.44130 0.86387 0.03791 +H 2.68876 -1.00363 -0.08336 +H 2.64168 2.07793 0.20910 + +11 +-1207.75 +N 0.93973 0.12799 0.13420 +C 2.31326 -0.03268 0.06692 +C 3.00097 -1.18218 0.01193 +C 2.36541 -2.50838 0.08050 +O 3.02393 -3.53161 -0.05884 +C 3.05337 1.20186 0.04880 +N 3.63065 2.20749 0.01602 +H 0.62118 1.06369 -0.12421 +H 0.39767 -0.59170 -0.33610 +H 4.08476 -1.20305 -0.05793 +H 1.27983 -2.53469 0.26293 + +19 +-1739.3 +N 1.14932 0.08393 -0.93405 +C 2.58785 0.09933 -0.67153 +C 3.04212 1.51312 -0.31167 +C 4.52642 1.55169 0.05104 +O 5.31014 1.15749 -1.08059 +C 4.96555 2.96328 0.48130 +N 6.42037 2.98657 0.69682 +H 0.87482 -0.85943 -1.20647 +H 0.95233 0.67421 -1.74245 +H 3.11913 -0.26611 -1.55709 +H 2.80208 -0.58726 0.15453 +H 2.45146 1.88888 0.53284 +H 2.85514 2.17501 -1.16710 +H 4.73500 0.83873 0.85823 +H 6.18782 1.56599 -0.92180 +H 4.44455 3.27280 1.39269 +H 4.73564 3.68379 -0.31100 +H 6.64934 2.40051 1.50153 +H 6.69690 3.93387 0.95993 + +12 +-1283.59 +N 0.98047 -0.13548 0.51299 +C 2.29617 -0.01883 0.12790 +C 3.03249 1.09696 -0.01512 +C 2.45719 2.44769 0.19451 +O 1.25778 2.65887 0.35432 +C 4.45428 0.94630 -0.38901 +O 5.19455 1.90826 -0.55428 +H 0.45358 -0.85894 0.02769 +H 0.48394 0.76665 0.51415 +H 2.73277 -1.00116 -0.04592 +H 3.18616 3.27544 0.18439 +H 4.81888 -0.08704 -0.51494 + +16 +-1640.74 +C 1.20997 -0.25154 0.00379 +C 2.65748 0.22947 -0.02170 +C 2.87336 1.51697 0.72852 +C 3.83901 1.33312 1.63439 +C 4.35106 -0.03021 1.61655 +C 3.42944 -1.16961 1.92851 +N 3.62756 -0.76560 0.53774 +H 1.11557 -1.22747 -0.48413 +H 0.56641 0.45196 -0.53603 +H 0.81373 -0.33823 1.02035 +H 2.94275 0.39700 -1.06815 +H 2.34398 2.43763 0.53960 +H 4.21009 2.09374 2.30749 +H 5.42315 -0.17876 1.63806 +H 3.87642 -2.11684 2.20599 +H 2.48322 -0.96750 2.41326 + +14 +-1406.92 +N 0.91955 -0.30979 0.06281 +C 2.27594 -0.09647 -0.01314 +C 2.92493 1.07700 0.06267 +C 2.34562 2.45187 0.22461 +O 0.92137 2.45036 0.11993 +C 4.40675 1.02522 -0.03482 +O 5.10564 2.03038 0.02137 +H 0.66443 -1.19966 0.49076 +H 0.42535 0.47199 0.50538 +H 2.81461 -1.03361 -0.14792 +H 2.72873 3.13209 -0.54333 +H 2.60558 2.85846 1.20675 +H 0.72464 2.10791 -0.77233 +H 4.85273 0.02398 -0.16127 + +14 +-1413.76 +N 0.44415 0.66687 0.11122 +C 1.75210 0.26277 0.18429 +C 2.83365 1.01065 -0.05612 +C 4.19685 0.42893 0.07424 +O 4.38391 -0.76323 0.31707 +C 5.36778 1.38607 -0.11827 +O 6.61894 0.73329 0.04779 +H -0.21143 -0.08401 -0.09929 +H 0.27669 1.50538 -0.43907 +H 1.85348 -0.78140 0.48543 +H 2.75779 2.05366 -0.33425 +H 5.30272 2.19165 0.61784 +H 5.33171 1.79990 -1.12984 +H 6.41472 -0.21171 0.20791 + +12 +-1276.17 +N 0.79275 0.15030 0.19015 +C 2.14793 0.01397 0.03221 +C 3.06870 0.97045 0.18581 +C 4.50493 0.66188 -0.01365 +O 4.93875 -0.43632 -0.33524 +C 5.49275 1.78771 0.19175 +O 5.13342 2.92228 0.46702 +H 0.23918 -0.49106 -0.37435 +H 0.44724 1.10653 0.15997 +H 2.43883 -1.00401 -0.23459 +H 2.80477 1.98310 0.46469 +H 6.54482 1.49018 0.06637 + +14 +-1403.68 +N 1.83159 -0.57415 -1.55347 +C 2.94410 -0.46592 -0.62348 +C 2.82992 0.80744 0.14450 +C 3.77980 1.74891 0.18020 +O 3.61568 2.91689 0.92642 +C 4.64572 3.81298 0.86458 +O 5.69181 3.71795 0.23961 +H 1.91528 -1.44809 -2.06987 +H 1.90897 0.16833 -2.24762 +H 3.89076 -0.52550 -1.17164 +H 2.91322 -1.30827 0.07555 +H 1.91479 0.95367 0.71299 +H 4.71864 1.67259 -0.35465 +H 4.38286 4.67782 1.49263 + +14 +-1400.81 +N 2.05321 -0.86754 1.15800 +C 1.49843 0.03723 0.15209 +C 2.40955 1.21825 -0.07815 +C 2.02301 2.49467 0.05167 +O 3.76760 0.93933 -0.34879 +C 3.98892 0.25984 -1.51251 +O 3.19019 -0.01588 -2.39501 +H 1.38375 -1.61610 1.32732 +H 2.14030 -0.36051 2.03773 +H 0.51135 0.37379 0.48981 +H 1.33936 -0.51356 -0.77937 +H 0.99920 2.75673 0.29489 +H 2.73003 3.30628 -0.08765 +H 5.06186 0.01531 -1.56213 + +18 +-1666.22 +N 1.43702 -0.54958 1.53772 +C 2.68471 -0.27179 0.81453 +C 2.90662 1.23961 0.60079 +C 2.98957 2.00708 1.92808 +O 1.75482 1.96621 2.63232 +C 4.18717 1.48545 -0.20445 +O 4.09812 0.85358 -1.47455 +H 1.34757 -1.56232 1.64788 +H 0.65269 -0.28214 0.93691 +H 2.64809 -0.79529 -0.14701 +H 3.51950 -0.69445 1.38507 +H 2.05025 1.61528 0.02373 +H 3.22639 3.06094 1.75123 +H 3.76841 1.59257 2.57704 +H 1.45526 1.02996 2.58793 +H 5.06467 1.08943 0.31832 +H 4.33548 2.55789 -0.37015 +H 4.90066 1.09172 -1.97127 + +18 +-1670.67 +N 2.42605 -0.42508 1.87073 +C 2.34380 -0.29282 0.41546 +C 3.34652 0.73686 -0.11249 +C 4.81868 0.43806 0.20240 +O 5.05050 0.44318 1.61834 +C 5.31398 -0.89945 -0.35546 +O 6.70682 -1.03977 -0.07175 +H 1.75433 -1.13476 2.17480 +H 2.09793 0.44547 2.29979 +H 1.32821 0.01309 0.14072 +H 2.51998 -1.26988 -0.04559 +H 3.09154 1.71603 0.31343 +H 3.22285 0.81890 -1.19878 +H 5.44136 1.24348 -0.20438 +H 4.28364 -0.02933 2.01522 +H 5.17588 -0.95714 -1.43929 +H 4.80915 -1.74735 0.11700 +H 6.81423 -0.70521 0.84170 + +16 +-1546.45 +N 0.75617 -0.50428 0.10574 +C 2.21022 -0.39420 0.10637 +C 2.63281 1.05544 -0.10235 +C 4.15226 1.19377 -0.08817 +O 4.52831 2.56904 -0.26320 +C 4.61339 2.99394 -1.54754 +O 4.40059 2.33281 -2.55143 +H 0.48961 -1.48488 0.18749 +H 0.38819 -0.18553 -0.79072 +H 2.62240 -1.02767 -0.68666 +H 2.59409 -0.76477 1.06287 +H 2.20640 1.69832 0.67854 +H 2.23486 1.43450 -1.05210 +H 4.62549 0.56013 -0.84900 +H 4.54908 0.87735 0.88172 +H 4.90875 4.05388 -1.55418 + +17 +-1564.22 +N 0.90271 -0.37160 0.14295 +C 2.36003 -0.28039 0.17452 +C 2.80799 1.13946 -0.16769 +C 4.32363 1.28437 -0.10069 +O 4.92592 0.41597 -1.06217 +N 6.31847 0.55472 -0.97560 +C 6.86436 -0.23556 -1.83576 +H 0.62320 -1.33384 0.33099 +H 0.56864 -0.15923 -0.79671 +H 2.77853 -1.00119 -0.53613 +H 2.71116 -0.55548 1.17485 +H 2.34998 1.85568 0.52495 +H 2.46684 1.39062 -1.17970 +H 4.68951 1.03192 0.90183 +H 4.60416 2.31929 -0.32847 +H 7.96042 -0.27414 -1.92818 +H 6.28124 -0.89349 -2.50209 + +17 +-1584.35 +N 1.05202 -0.02613 -0.56286 +C 2.49407 -0.10029 -0.27406 +C 3.06553 1.26930 0.18436 +N 2.20653 1.85258 1.22852 +C 4.49975 1.13412 0.60975 +C 5.10585 1.87876 1.77435 +O 4.71071 0.50183 1.88249 +H 0.73238 -0.93958 -0.88284 +H 0.89990 0.61713 -1.34044 +H 3.02822 -0.44825 -1.16524 +H 2.64632 -0.85172 0.51008 +H 3.03424 1.95579 -0.67086 +H 2.32172 1.27487 2.06421 +H 1.24329 1.64999 0.93641 +H 5.15267 0.85075 -0.20752 +H 4.51271 2.61776 2.29925 +H 6.16698 2.09297 1.75088 + +18 +-1783.36 +C 1.00449 0.11354 0.19137 +C 2.49338 -0.06202 -0.08387 +C 2.84927 -1.50086 -0.50856 +C 2.78814 -1.50002 -2.04166 +C 3.19709 -0.10781 -2.41751 +N 2.21254 0.95902 -2.45430 +C 2.98624 0.78546 -1.23135 +H 0.77470 1.15978 0.42036 +H 0.69792 -0.49701 1.04762 +H 0.38890 -0.18238 -0.66514 +H 3.04592 0.19171 0.82827 +H 2.20353 -2.26339 -0.06240 +H 3.88083 -1.71591 -0.19903 +H 3.46328 -2.25118 -2.46196 +H 1.77244 -1.71628 -2.39060 +H 4.09870 -0.02099 -3.00614 +H 2.55563 1.75674 -2.99243 +H 3.73004 1.52644 -0.97648 + +19 +-1729.59 +N 2.18197 0.87428 1.25381 +C 1.75660 2.19063 0.76306 +C 2.88664 3.23679 0.85675 +N 4.10928 2.76264 0.19205 +C 5.15365 3.80135 0.22095 +C 6.38912 3.34975 -0.56300 +O 6.05831 3.17103 -1.94163 +H 3.08227 0.68227 0.80337 +H 2.42276 0.96316 2.24038 +H 0.88726 2.53013 1.33701 +H 1.43793 2.08396 -0.28077 +H 3.10332 3.42658 1.91300 +H 2.53626 4.17200 0.40880 +H 3.91015 2.56189 -0.79399 +H 5.44025 4.01003 1.25582 +H 4.76558 4.72257 -0.23186 +H 6.78190 2.40656 -0.16983 +H 7.17209 4.11185 -0.49808 +H 6.84716 2.79172 -2.36808 + +19 +-1739.46 +N 1.00318 -0.07389 -0.10460 +C 2.47081 -0.01607 -0.09892 +C 2.97145 1.44504 0.02780 +N 2.25849 2.13334 1.12452 +C 4.49534 1.49136 0.22906 +C 5.05263 2.91357 0.25069 +O 4.59287 3.62545 1.39062 +H 0.70921 -1.04432 -0.21648 +H 0.65176 0.42148 -0.92484 +H 2.85871 -0.46705 -1.01912 +H 2.83433 -0.61349 0.74503 +H 2.72352 1.97427 -0.90118 +H 2.45795 1.62957 1.99363 +H 1.26298 1.91726 0.97795 +H 4.98147 0.93770 -0.58372 +H 4.75455 0.98749 1.16947 +H 4.76132 3.46663 -0.64810 +H 6.14519 2.88727 0.29324 +H 3.62296 3.46403 1.43145 + +13 +-1269.07 +N 1.04028 -0.01396 0.33775 +C 2.47000 0.00000 0.00000 +C 2.65275 -0.72152 -1.32835 +N 3.40117 -0.28169 -2.29383 +O 3.37818 -1.20498 -3.34605 +C 2.95202 1.36117 0.00000 +C 3.34930 2.48307 0.00000 +H 0.90675 0.52412 1.19299 +H 0.75159 -0.96546 0.55362 +H 3.00279 -0.58975 0.75457 +H 2.14924 -1.70143 -1.42042 +H 3.91419 -0.75630 -4.02690 +H 3.70257 3.48798 -0.01520 + +13 +-1275.06 +N 2.02374 -0.37981 1.39704 +C 2.40962 -0.00839 0.02760 +C 2.91363 1.41641 -0.00154 +N 2.22306 2.51443 0.03099 +O 0.84849 2.25117 0.08896 +C 4.32962 1.68249 -0.04977 +C 5.51031 1.90331 -0.08911 +H 1.54307 -1.27733 1.37258 +H 1.33008 0.30117 1.71625 +H 1.54779 -0.10196 -0.64083 +H 3.19136 -0.68780 -0.32636 +H 0.46877 3.15057 0.11018 +H 6.55555 2.10607 -0.11763 + +18 +-1707.16 +N 1.40648 -0.66980 -0.49335 +C 2.37074 -0.14600 0.47920 +C 2.65513 1.34141 0.24583 +O 3.28629 1.50147 -1.02890 +C 3.62984 2.87098 -1.31219 +C 5.09744 3.19144 -1.28686 +C 4.37716 3.07811 -2.59912 +H 1.42523 -1.68797 -0.46912 +H 1.73006 -0.40148 -1.42610 +H 3.30347 -0.71375 0.38131 +H 1.97787 -0.29723 1.48859 +H 3.32688 1.71394 1.02762 +H 1.72505 1.92138 0.27030 +H 2.92969 3.65130 -1.03151 +H 5.78830 2.40091 -1.02032 +H 5.39469 4.17783 -0.95384 +H 4.18066 3.98662 -3.15479 +H 4.57291 2.20976 -3.21664 + +14 +-1440.12 +N 1.15653 3.25221 0.64811 +C 2.26994 2.96664 0.81111 +C 3.67688 2.61972 1.05800 +O 4.25866 2.02185 -0.10432 +C 5.63749 1.65065 0.08593 +C 6.42024 1.47237 -1.18376 +C 6.65967 2.67465 -0.31712 +H 3.74465 1.91426 1.89421 +H 4.24212 3.52146 1.31713 +H 5.88023 0.97366 0.90018 +H 5.90279 1.61693 -2.12518 +H 7.17946 0.70018 -1.20721 +H 7.58507 2.71773 0.24447 +H 6.31418 3.63416 -0.68377 + +18 +-1719.74 +N 1.53149 0.32378 -0.07800 +C 2.73747 -0.14501 -0.77667 +C 2.34650 -1.17610 -1.85488 +O 1.24720 -0.69505 -2.63340 +C 3.37361 1.07748 -1.38188 +C 4.47362 1.80750 -0.64993 +C 4.79110 1.03293 -1.89758 +H 1.81213 0.99553 0.63772 +H 1.11410 -0.45985 0.42527 +H 3.41982 -0.61629 -0.06008 +H 2.02721 -2.11221 -1.38391 +H 3.18025 -1.39356 -2.52913 +H 0.76817 -0.09200 -2.03107 +H 2.67029 1.66733 -1.96423 +H 4.83438 1.40999 0.29232 +H 4.48864 2.89057 -0.70685 +H 5.01092 1.59039 -2.80170 +H 5.35291 0.11176 -1.80053 + +18 +-1721.82 +N 1.38563 0.46111 -1.42189 +C 2.77517 0.20663 -1.00978 +C 3.13494 1.04846 0.23236 +O 2.17904 0.78087 1.25880 +C 4.49691 0.71162 0.75822 +C 5.70824 1.49843 0.32301 +C 5.18631 1.64024 1.72536 +H 1.16807 -0.13346 -2.22138 +H 1.30919 1.42070 -1.76232 +H 3.46160 0.42122 -1.83666 +H 2.85975 -0.86037 -0.77161 +H 3.06195 2.11534 -0.01103 +H 1.33881 0.64436 0.77580 +H 4.61090 -0.35097 0.94422 +H 5.57628 2.33970 -0.34762 +H 6.63949 0.96177 0.18283 +H 5.75404 1.19251 2.53350 +H 4.68007 2.55979 2.00052 + +17 +-1587.63 +N 1.11154 0.08063 -0.02325 +C 2.57647 -0.03769 -0.13202 +C 2.92753 -0.72791 -1.46527 +O 2.25427 -0.08417 -2.54858 +C 3.24537 1.31431 -0.02516 +C 2.53948 2.62716 -0.28106 +N 2.86890 2.21063 1.08158 +H 0.93256 0.65883 0.80419 +H 0.72059 -0.83591 0.19327 +H 2.94831 -0.65720 0.69241 +H 2.60330 -1.77438 -1.45036 +H 4.00482 -0.70414 -1.66481 +H 1.40316 0.20796 -2.15832 +H 4.30907 1.26378 -0.24112 +H 1.48734 2.63104 -0.53638 +H 3.11047 3.45201 -0.69172 +H 3.68557 2.72386 1.42362 + +17 +-1588.03 +N 1.17481 0.18970 -0.82154 +C 2.63427 0.13268 -0.63626 +C 3.12547 1.33528 0.19655 +O 2.38815 1.35887 1.42409 +C 4.58686 1.22168 0.51690 +C 5.63871 1.60153 -0.49762 +N 5.39498 2.43856 0.67054 +H 0.87724 -0.63080 -1.35125 +H 0.94226 0.99502 -1.40481 +H 3.13642 0.10245 -1.60925 +H 2.86530 -0.80020 -0.10982 +H 2.90856 2.26949 -0.33613 +H 1.48255 1.09340 1.16479 +H 4.80108 0.41173 1.20420 +H 5.33021 2.02502 -1.44510 +H 6.57225 1.05262 -0.51224 +H 6.09544 2.29705 1.39953 + +16 +-1641.02 +C 1.10972 0.15742 0.22169 +C 2.40691 -0.08041 -0.01214 +C 2.99988 -1.46643 -0.13817 +C 4.22100 -1.27421 -1.05292 +C 4.59299 0.17449 -0.92268 +N 3.83403 1.18337 -1.64974 +C 3.44977 0.91490 -0.27559 +H 0.72789 1.17287 0.25369 +H 0.40317 -0.65220 0.36562 +H 2.30310 -2.20347 -0.55024 +H 3.32830 -1.80737 0.85102 +H 5.04209 -1.93141 -0.74883 +H 3.96645 -1.51260 -2.09282 +H 5.61175 0.38431 -0.63703 +H 4.35078 2.06131 -1.70996 +H 3.66603 1.65569 0.48370 + +16 +-1514.91 +N 1.20933 0.15281 0.05813 +C 2.64925 -0.09638 -0.12871 +C 2.88187 -0.81928 -1.47123 +O 2.10985 -0.20600 -2.50987 +C 3.34752 1.23353 -0.10977 +C 3.91327 1.80614 1.16610 +O 4.74871 1.16190 0.19610 +H 1.06541 0.58367 0.97093 +H 0.72515 -0.74474 0.10055 +H 3.01968 -0.72834 0.68538 +H 2.55692 -1.86242 -1.39955 +H 3.93586 -0.80167 -1.76788 +H 1.33485 0.17752 -2.04860 +H 3.03801 1.90956 -0.89755 +H 3.74719 1.28582 2.10148 +H 3.99266 2.88301 1.25461 + +16 +-1514.86 +N 1.59851 0.13095 -1.36641 +C 2.98587 0.10368 -0.86399 +C 3.22111 1.26972 0.11492 +O 2.24742 1.17391 1.16258 +C 4.58051 1.32645 0.73962 +C 5.60225 0.21644 0.71193 +O 5.66596 1.32099 -0.20180 +H 1.46169 -0.67238 -1.98242 +H 1.48055 0.95164 -1.96305 +H 3.68688 0.13969 -1.70280 +H 3.11705 -0.85146 -0.34489 +H 3.03929 2.22106 -0.39990 +H 1.43749 0.86207 0.70728 +H 4.62728 2.04971 1.54490 +H 5.34698 -0.75392 0.30968 +H 6.33933 0.18428 1.50614 + +18 +-1722.58 +N 0.66894 -0.18123 -0.49997 +C 2.14129 -0.26918 -0.37587 +C 2.62892 -1.44002 -1.25124 +O 2.11695 -1.30613 -2.57617 +C 2.80753 1.05483 -0.81482 +C 2.51006 2.20130 0.11958 +C 1.91362 3.33978 -0.25889 +H 0.34748 0.64789 0.00401 +H 0.24483 -0.97933 -0.02597 +H 2.40162 -0.47547 0.66952 +H 2.27109 -2.39470 -0.85083 +H 3.72132 -1.47833 -1.30099 +H 1.22588 -0.91609 -2.45130 +H 2.50950 1.30756 -1.84047 +H 3.89649 0.92008 -0.83290 +H 2.82175 2.08770 1.15537 +H 1.59601 3.50212 -1.28424 +H 1.73533 4.13939 0.45359 + +16 +-1565.9 +N 0.93253 -0.02256 -0.21804 +C 2.38051 -0.07939 -0.53430 +C 2.59497 -1.17904 -1.59569 +O 1.71008 -0.97744 -2.69782 +C 2.85966 1.30179 -1.02589 +C 4.32621 1.36548 -1.15349 +C 5.52073 1.42063 -1.26855 +H 0.77680 0.67914 0.50742 +H 0.64816 -0.91261 0.19526 +H 2.92802 -0.35321 0.37597 +H 2.37253 -2.16445 -1.17140 +H 3.62197 -1.20018 -1.97111 +H 0.89399 -0.61517 -2.29484 +H 2.54677 2.07272 -0.30975 +H 2.39186 1.55690 -1.98447 +H 6.57891 1.47147 -1.38311 + +18 +-1723.32 +N 1.06415 -0.12083 0.10821 +C 2.52637 -0.07074 -0.04626 +C 3.01716 1.38554 0.06420 +O 2.51950 1.93047 1.29487 +C 4.54948 1.45690 0.04508 +C 5.04584 2.87398 -0.07576 +C 5.82610 3.32035 -1.06768 +H 0.75981 -1.09332 0.04478 +H 0.62641 0.35789 -0.68063 +H 2.81697 -0.50710 -1.00752 +H 2.96637 -0.67466 0.75506 +H 2.59400 1.98058 -0.75464 +H 1.63619 1.51949 1.40275 +H 4.93795 0.85270 -0.78343 +H 4.95285 1.04039 0.97616 +H 4.73773 3.56033 0.71187 +H 6.16082 2.67244 -1.87143 +H 6.14943 4.35746 -1.09162 + +16 +-1568.07 +N 1.22933 -0.26991 -0.38584 +C 2.69848 -0.18967 -0.31655 +C 3.12781 1.26527 -0.04245 +O 2.41612 1.73060 1.11463 +C 4.63098 1.40183 0.21097 +C 5.42907 1.11984 -0.99230 +C 6.08316 0.89065 -1.97296 +H 0.96320 -1.24393 -0.53860 +H 0.90765 0.23411 -1.21415 +H 3.13405 -0.56631 -1.24723 +H 3.02599 -0.83583 0.50547 +H 2.82634 1.90441 -0.88184 +H 1.54233 1.28887 1.05393 +H 4.93397 0.74008 1.03152 +H 4.84536 2.41933 0.56080 +H 6.66849 0.69101 -2.84173 + +18 +-1710.57 +N 1.87775 -1.28554 -0.63530 +C 1.61604 0.04445 -0.07373 +C 2.88163 0.90874 -0.08146 +O 3.85950 0.30381 0.77087 +C 5.05754 1.07209 0.81478 +C 6.02782 0.33493 1.68038 +C 6.59818 0.83155 2.78605 +H 1.11575 -1.91153 -0.37992 +H 2.71212 -1.65080 -0.16726 +H 1.26594 -0.07896 0.95757 +H 0.82409 0.52951 -0.65287 +H 2.64019 1.90838 0.29565 +H 3.27894 0.99740 -1.09899 +H 4.84224 2.07072 1.21217 +H 5.47464 1.17070 -0.19396 +H 6.26877 -0.67876 1.36971 +H 6.38102 1.83399 3.14049 +H 7.29106 0.23159 3.36777 + +16 +-1552.34 +N 2.65578 -0.73592 -1.19395 +C 2.28671 -0.01811 0.02997 +C 2.83781 1.41190 0.02000 +O 4.26833 1.35913 0.03703 +C 4.83697 2.66565 -0.00455 +C 6.29880 2.55436 0.00815 +C 7.49717 2.46572 0.01709 +H 2.49294 -1.73237 -1.05919 +H 3.66664 -0.62927 -1.31659 +H 2.69709 -0.56156 0.88818 +H 1.19636 0.00055 0.11978 +H 2.48646 1.94336 0.91161 +H 2.49399 1.94840 -0.87246 +H 4.49836 3.23906 0.86567 +H 4.50936 3.18028 -0.91473 +H 8.55902 2.37897 0.02433 + +19 +-1727.43 +N 3.20685 -0.95705 -0.11685 +C 2.82363 -0.15049 1.04625 +C 2.71193 1.33425 0.68267 +O 4.00761 1.82873 0.31955 +C 3.94445 3.20852 -0.06381 +C 5.34744 3.68831 -0.45221 +N 5.83694 2.99599 -1.64806 +H 3.51036 -1.87714 0.19721 +H 4.02427 -0.51395 -0.54202 +H 3.58519 -0.27969 1.82342 +H 1.86733 -0.51444 1.43319 +H 2.34633 1.89373 1.55111 +H 2.01241 1.47332 -0.15010 +H 3.58074 3.80015 0.78377 +H 3.25147 3.32952 -0.90515 +H 6.04169 3.48870 0.37217 +H 5.33547 4.76546 -0.64281 +H 5.70774 1.99295 -1.49666 +H 6.84068 3.14546 -1.73599 + +11 +-1213.76 +N 0.89326 0.07464 -0.02471 +C 2.28108 0.04000 -0.03496 +C 2.89757 -1.33708 -0.07458 +O 2.20293 -2.34164 0.04849 +C 3.05352 1.13799 0.00000 +C 4.45952 1.13799 0.00000 +N 5.61053 1.13799 0.00000 +H 0.48837 0.82176 0.53258 +H 0.50825 -0.84678 0.21197 +H 3.99091 -1.39602 -0.19816 +H 2.58052 2.11373 0.02101 + +14 +-1504.67 +C 1.03307 -0.04727 -0.06332 +C 2.36020 0.08730 0.02097 +C 3.05680 1.36044 -0.09838 +C 4.38233 1.14673 -0.01787 +C 4.73782 -0.26344 0.18974 +N 4.36212 -1.26541 -0.79187 +C 3.37129 -0.97721 0.23452 +H 0.57039 -1.02490 0.02593 +H 0.38029 0.80313 -0.22642 +H 2.57667 2.31451 -0.24767 +H 5.12951 1.92547 -0.08716 +H 5.47080 -0.51816 0.94428 +H 4.09518 -0.82786 -1.67400 +H 3.20495 -1.70760 1.01583 + +13 +-1344.87 +N 0.90333 0.08962 -0.01223 +C 2.29291 0.02704 -0.00704 +C 2.87194 -1.38202 -0.03346 +O 2.17488 -2.12729 -1.03306 +C 3.05352 1.13799 0.00000 +C 4.45952 1.13799 0.00000 +N 5.61053 1.13799 0.00000 +H 0.50345 0.92719 -0.42652 +H 0.48919 -0.77352 -0.37783 +H 2.70364 -1.87072 0.93137 +H 3.94013 -1.42228 -0.26101 +H 2.42222 -1.73361 -1.88722 +H 2.57866 2.11258 0.02328 + +18 +-1657.9 +N 2.74818 -0.74322 -1.21615 +C 2.39422 -0.02659 0.01216 +C 2.91838 1.41408 -0.00687 +O 4.35246 1.39734 -0.01201 +C 4.88437 2.72939 0.00667 +C 6.40588 2.63434 -0.02478 +O 6.82590 2.00597 -1.23469 +H 2.56279 -1.73701 -1.09041 +H 3.75758 -0.65529 -1.34779 +H 2.82864 -0.56212 0.86348 +H 1.30555 -0.02503 0.12306 +H 2.56803 1.93674 0.89041 +H 2.55169 1.94480 -0.89330 +H 4.55757 3.24454 0.91624 +H 4.52352 3.26728 -0.87738 +H 6.77710 2.02934 0.80807 +H 6.86047 3.62757 0.02324 +H 6.25191 1.22148 -1.32882 + +12 +-1274.29 +N 1.12411 -0.03113 0.26530 +C 2.51460 -0.04426 0.17091 +C 3.14496 -1.40477 0.32366 +O 2.44618 -2.41777 0.31857 +C 3.22643 1.07280 -0.04106 +C 4.69304 1.19879 -0.19414 +O 5.45729 0.25597 -0.32625 +H 0.67403 0.60844 -0.38242 +H 0.76062 -0.98704 0.17222 +H 4.23337 -1.45657 0.45060 +H 2.70663 2.02339 -0.11064 +H 5.05751 2.24017 -0.19820 + +18 +-1665.99 +N 0.82085 -0.13979 -0.10296 +C 2.28690 -0.17238 -0.31033 +C 2.64845 -1.51647 -0.97235 +O 1.91862 -1.66881 -2.18895 +C 2.66912 1.04892 -1.16790 +C 4.16343 1.15866 -1.44862 +O 4.89361 1.21468 -0.23028 +H 0.57076 0.72869 0.37136 +H 0.56085 -0.88857 0.54142 +H 2.77913 -0.10982 0.66691 +H 2.38014 -2.35188 -0.31599 +H 3.71622 -1.59923 -1.19014 +H 1.03699 -1.29041 -1.99121 +H 2.35404 1.95663 -0.63608 +H 2.12967 1.03564 -2.12297 +H 4.37912 2.06570 -2.02328 +H 4.52933 0.30950 -2.03196 +H 4.73328 2.09061 0.16236 + +14 +-1403.57 +N 1.48255 -0.12835 0.21023 +C 2.84604 0.00215 -0.04653 +C 3.55064 -1.27325 -0.49026 +O 2.79229 -2.40381 -0.05660 +C 3.47910 1.17601 0.13111 +C 4.91474 1.41300 -0.12558 +O 5.42202 2.50891 0.08383 +H 0.96459 0.74814 0.17544 +H 1.04777 -0.84891 -0.37192 +H 4.54773 -1.36826 -0.05414 +H 3.62079 -1.31307 -1.58138 +H 2.36150 -2.12331 0.77415 +H 2.94583 2.05406 0.48137 +H 5.50153 0.57161 -0.52258 + +18 +-1671.43 +N 1.23640 -0.25790 -0.48007 +C 2.69252 -0.17962 -0.29815 +C 3.11455 1.29318 -0.14838 +O 2.32584 1.89278 0.88877 +C 4.60086 1.42487 0.19446 +C 5.02367 2.88134 0.36686 +O 4.43426 3.45236 1.52735 +H 0.96479 -1.24044 -0.54111 +H 0.98515 0.15222 -1.38096 +H 3.20647 -0.64926 -1.14314 +H 2.94449 -0.73491 0.61220 +H 2.89673 1.83661 -1.07567 +H 1.45819 1.43580 0.82474 +H 5.20204 0.96205 -0.59598 +H 4.80069 0.89387 1.13350 +H 4.73872 3.48280 -0.50226 +H 6.10978 2.94552 0.48221 +H 3.50360 3.13713 1.54751 + +13 +-1312.4 +N 1.69747 1.53000 -2.00396 +C 2.56085 1.98023 -1.13732 +C 3.04288 3.41127 -1.40420 +O 3.86927 3.98284 -0.71190 +N 2.95992 1.17050 -0.08594 +C 4.35078 1.21898 0.37662 +C 3.24579 1.76640 1.22169 +H 1.46699 0.57382 -1.70327 +H 2.57180 3.87783 -2.28460 +H 5.01330 1.89260 -0.14546 +H 4.74876 0.24307 0.61608 +H 2.88120 1.16868 2.04688 +H 3.11417 2.83545 1.31067 + +15 +-1457.08 +N 1.31172 -0.68672 -0.48865 +C 2.35608 0.34068 -0.37093 +C 2.20474 1.10926 0.94367 +O 1.11076 1.41033 1.41938 +N 3.44050 1.46933 1.48504 +C 3.61456 2.75621 2.09604 +C 3.61960 1.51547 2.90874 +H 1.19325 -0.93413 -1.46898 +H 0.42650 -0.27012 -0.18611 +H 2.26358 1.06465 -1.18702 +H 3.33975 -0.13432 -0.43026 +H 2.73760 3.39042 2.10993 +H 4.55343 3.22835 1.84449 +H 4.56187 1.10238 3.23887 +H 2.74648 1.26957 3.49925 + +15 +-1487.85 +N 3.15477 -1.19519 0.12732 +C 2.26361 -0.04536 -0.15153 +C 3.02508 1.28570 -0.10640 +O 2.44368 2.36640 -0.05830 +N 4.39765 1.12596 -0.15313 +C 5.29963 2.14948 -0.11704 +C 6.61569 1.93184 -0.14258 +H 2.61245 -2.05101 -0.00594 +H 3.38527 -1.17992 1.12387 +H 1.46479 -0.01832 0.59670 +H 1.82706 -0.15441 -1.14807 +H 4.71236 0.15930 -0.21676 +H 4.89235 3.16005 -0.06094 +H 7.03837 0.93422 -0.19283 +H 7.30888 2.76763 -0.10987 + +14 +-1406.85 +N 0.89996 0.26101 0.81454 +C 2.15748 -0.38749 0.41140 +C 2.97511 0.51300 -0.51402 +O 2.49346 1.32025 -1.30210 +O 4.30792 0.20340 -0.37080 +C 5.19577 0.90972 -1.18218 +C 6.51518 0.82490 -1.00409 +H 0.27338 -0.43153 1.21875 +H 0.43843 0.62591 -0.02228 +H 1.94578 -1.31698 -0.12617 +H 2.73570 -0.61304 1.31222 +H 4.73851 1.51144 -1.95807 +H 6.93723 0.21062 -0.21595 +H 7.19790 1.37438 -1.64346 + +16 +-1646.9 +C 1.07805 -0.13037 0.06690 +C 2.53933 0.13166 -0.00826 +C 3.14422 1.31844 0.21020 +C 4.64052 1.16310 0.07207 +C 4.85421 -0.30520 -0.23781 +N 4.46236 -1.36028 0.69052 +C 3.48789 -0.95701 -0.31147 +H 0.88378 -1.13311 0.46045 +H 0.62809 -0.05791 -0.92715 +H 0.57904 0.58427 0.72680 +H 2.64959 2.24641 0.45537 +H 5.00843 1.78552 -0.74776 +H 5.15018 1.44561 0.99793 +H 5.60198 -0.53210 -0.98639 +H 4.21069 -0.97315 1.60294 +H 3.27642 -1.62986 -1.13205 + +13 +-1310.73 +N 1.30176 0.30358 -0.68050 +C 2.35134 0.22614 0.06343 +N 3.21762 1.22764 0.44529 +C 3.52711 2.25259 -0.56638 +C 2.63109 2.57832 0.58024 +C 3.13097 3.38141 1.70824 +O 3.17141 4.60402 1.64535 +H 0.87900 -0.62753 -0.77168 +H 2.65691 -0.74414 0.49214 +H 3.08865 2.09298 -1.54263 +H 4.55809 2.57636 -0.54082 +H 1.56826 2.65361 0.38287 +H 3.45089 2.83234 2.60928 + +13 +-1354.89 +N 1.25167 0.01539 0.68980 +C 2.38098 0.08236 0.08198 +N 3.00614 1.27228 -0.11280 +C 2.64944 2.63230 0.24887 +C 3.96911 3.07941 -0.41641 +C 4.18617 1.58471 -0.71828 +O 5.02445 0.90331 -1.25929 +H 0.94773 -0.96416 0.73518 +H 2.91413 -0.79616 -0.31683 +H 2.59444 2.79418 1.32869 +H 1.73820 2.98686 -0.24023 +H 3.85750 3.70014 -1.30846 +H 4.71303 3.50778 0.25930 + +15 +-1439.64 +N 1.13002 0.07256 0.47179 +C 2.28957 0.22647 -0.07029 +N 3.16682 1.25121 0.14737 +C 2.78375 2.51632 0.74118 +C 3.24383 3.52137 -0.28431 +C 4.44803 2.81790 -0.85806 +O 4.10263 1.42443 -0.89180 +H 0.71097 -0.79554 0.11982 +H 2.67251 -0.52300 -0.78646 +H 3.32031 2.64781 1.68786 +H 1.71053 2.60787 0.93701 +H 2.47680 3.63519 -1.05854 +H 3.46885 4.50632 0.13117 +H 4.68450 3.16014 -1.86934 +H 5.33412 2.93919 -0.22429 + +13 +-1329.81 +N 1.19057 0.15795 0.44064 +C 2.44048 0.19634 0.13735 +N 3.31223 1.22029 0.38054 +C 2.75891 2.55853 0.49129 +C 3.82022 3.00694 -0.51989 +O 4.16201 4.05988 -1.01373 +C 4.25979 1.54570 -0.66511 +H 0.79216 -0.74531 0.15976 +H 2.92122 -0.67254 -0.34827 +H 2.88103 2.97340 1.49340 +H 1.73625 2.68026 0.12682 +H 4.03273 1.11093 -1.64162 +H 5.29046 1.34765 -0.36593 + +13 +-1297.64 +N 1.22442 -0.16517 -0.68373 +C 2.30242 0.13394 -0.03524 +N 2.88381 1.36225 0.09629 +O 4.06301 1.41771 0.86123 +C 4.43405 2.82546 0.81760 +C 3.39341 3.50849 -0.00715 +C 2.52134 2.58029 -0.39142 +H 1.04726 -1.17113 -0.59463 +H 2.85950 -0.65943 0.49373 +H 5.42653 2.90855 0.36558 +H 4.45515 3.21031 1.84116 +H 3.36067 4.55878 -0.24349 +H 1.63204 2.67829 -0.99689 + +15 +-1467.55 +N 2.29609 -0.73536 -1.23643 +C 2.32901 0.13853 -0.20430 +N 1.49830 0.16966 0.77155 +C 3.42838 1.12055 -0.22662 +C 3.48776 2.16857 -1.31343 +C 3.15495 2.56952 0.09048 +O 4.19918 3.26374 0.79058 +H 2.81709 -0.48126 -2.06849 +H 1.41137 -1.18532 -1.43057 +H 0.81943 -0.58640 0.66356 +H 4.37528 0.72392 0.12607 +H 2.68794 2.21729 -2.04197 +H 4.46174 2.44523 -1.69892 +H 2.12944 2.85923 0.30007 +H 4.09446 3.14458 1.75136 + +15 +-1464.4 +N 1.30363 0.03686 0.96525 +C 2.16195 0.12668 -0.08803 +N 2.12664 -0.65259 -1.11101 +C 3.25090 1.24958 0.04900 +C 2.96477 2.60495 -0.60751 +C 3.28649 3.18967 0.76133 +O 3.27198 1.87863 1.37662 +H 1.63806 0.52418 1.79790 +H 0.93776 -0.88412 1.16775 +H 1.33699 -1.29567 -1.01358 +H 4.25398 0.86540 -0.18015 +H 1.93093 2.75534 -0.93097 +H 3.64986 2.88877 -1.40978 +H 4.27074 3.65852 0.85380 +H 2.51922 3.84510 1.18171 + +15 +-1453.98 +N 4.60519 1.91221 3.92459 +C 4.17998 1.64715 2.74173 +N 4.77153 0.72473 1.94430 +C 4.74167 0.97637 0.53371 +C 5.85660 1.90580 0.03763 +O 6.35244 0.89319 -0.87254 +C 5.46596 -0.09407 -0.29146 +H 4.00666 2.62785 4.35277 +H 3.30067 2.15318 2.30517 +H 5.66072 0.40908 2.32519 +H 3.74162 1.21382 0.15558 +H 6.62462 2.18822 0.76489 +H 5.51274 2.79575 -0.49750 +H 4.85304 -0.58353 -1.05373 +H 6.03053 -0.84919 0.26454 + +15 +-1461.18 +N 0.97938 0.25486 0.60661 +C 2.19288 -0.00324 0.05736 +N 2.51645 -1.15135 -0.42384 +C 3.21103 1.16583 0.02809 +C 2.70424 2.58292 -0.26507 +O 2.81695 2.94551 1.13757 +C 3.63512 1.76888 1.37251 +H 0.89815 1.07429 1.20437 +H 0.43121 -0.53345 0.92507 +H 1.72373 -1.79229 -0.34974 +H 4.07914 0.91269 -0.59636 +H 1.67560 2.66956 -0.62554 +H 3.36125 3.19925 -0.88772 +H 4.69437 2.03144 1.46049 +H 3.31538 1.22645 2.26665 + +15 +-1456.39 +N 2.41575 -0.77074 -0.10730 +C 2.23821 0.39814 -0.60986 +N 3.12983 1.42108 -0.57532 +C 4.51777 1.19773 -0.22044 +C 5.21835 2.51686 -0.14382 +C 6.54345 2.74995 -0.82186 +O 5.31387 3.21712 -1.39419 +H 1.57916 -1.34143 -0.27013 +H 1.29813 0.66369 -1.12403 +H 3.00567 2.15632 -1.26551 +H 4.98865 0.54727 -0.96737 +H 4.59030 0.69944 0.75361 +H 4.96145 3.08901 0.73684 +H 7.03927 1.92128 -1.31064 +H 7.21062 3.49139 -0.40205 + +16 +-1645.29 +C 1.00172 0.03513 -0.02104 +C 2.52450 0.00946 0.00114 +C 3.09098 1.33687 0.47444 +C 3.83642 1.14458 1.57767 +C 3.88906 -0.25279 2.02385 +N 4.48772 -1.25848 1.16319 +C 3.05599 -1.01109 1.00483 +H 0.60640 -0.93377 -0.34417 +H 0.63143 0.79993 -0.71187 +H 0.58687 0.24406 0.97160 +H 2.90729 -0.22053 -1.00015 +H 2.92717 2.28403 -0.01781 +H 4.35586 1.93422 2.10469 +H 3.75547 -0.47715 3.07370 +H 5.02405 -0.81469 0.41630 +H 2.37520 -1.78280 1.33066 + +15 +-1463.2 +N 2.02734 -1.44904 -0.96811 +C 2.38982 -0.15733 -0.72621 +N 2.24154 0.76773 -1.61302 +C 3.02702 0.18824 0.60620 +C 4.48053 -0.15748 0.60984 +C 5.18456 -0.56188 1.87688 +O 4.76829 -1.53144 0.90174 +H 2.50543 -2.14141 -0.39507 +H 1.97647 -1.72614 -1.93952 +H 1.78789 0.37783 -2.44076 +H 2.48833 -0.34821 1.39785 +H 2.90555 1.26115 0.79495 +H 5.04561 0.33674 -0.16912 +H 4.64356 -0.52790 2.81342 +H 6.24552 -0.35951 1.95860 + +13 +-1344.98 +N 2.17328 -0.26920 1.21331 +C 2.09796 0.98424 0.93158 +N 3.11333 1.79454 0.51120 +C 4.42457 1.43647 0.30171 +C 5.42042 2.23012 -0.10232 +C 6.77628 1.67708 -0.27650 +O 7.70469 2.38596 -0.64287 +H 1.25180 -0.61453 1.50280 +H 1.13829 1.52342 1.01866 +H 2.89183 2.76817 0.33373 +H 4.59519 0.37892 0.50733 +H 5.29732 3.28338 -0.31631 +H 6.90371 0.60325 -0.06100 + +15 +-1476.8 +N 3.88718 3.20903 -3.38939 +C 2.93395 3.35351 -2.54084 +N 3.01748 3.13734 -1.20187 +C 4.15566 2.47684 -0.58243 +C 5.30163 3.45843 -0.39616 +C 6.46597 2.81681 0.30661 +O 6.43389 1.71194 0.84012 +H 3.54550 3.43963 -4.32883 +H 1.93147 3.68875 -2.86030 +H 2.14682 3.07071 -0.68664 +H 4.47013 1.61074 -1.17804 +H 3.83830 2.08430 0.39099 +H 4.98469 4.32199 0.19925 +H 5.66277 3.83094 -1.35979 +H 7.37836 3.43582 0.35940 + +17 +-1616.04 +N 1.92091 -0.65640 -1.25789 +C 2.31278 -0.20073 -0.03751 +N 2.03359 -0.84193 1.04865 +C 3.14749 1.05760 0.05675 +C 4.64513 0.75374 -0.00868 +C 5.18607 0.05868 1.23939 +O 4.75357 -1.29044 1.31157 +H 2.44723 -0.31328 -2.05609 +H 1.72189 -1.64745 -1.32645 +H 1.44020 -1.64566 0.82118 +H 2.90132 1.58508 0.98432 +H 2.87371 1.71450 -0.77663 +H 5.17839 1.70354 -0.13260 +H 4.85486 0.13609 -0.89099 +H 4.88939 0.57974 2.15491 +H 6.27965 0.04548 1.20114 +H 3.78970 -1.26475 1.50625 + +15 +-1470.63 +N 4.35129 -1.42453 -0.29629 +C 3.27755 -0.58972 -0.36086 +N 2.10139 -1.07604 -0.59683 +C 3.36443 0.87901 -0.15811 +C 4.52587 1.54249 -0.06252 +C 4.61854 3.01812 0.12325 +O 5.30312 3.26260 1.34121 +H 5.13951 -1.09448 0.24889 +H 4.14822 -2.39923 -0.11959 +H 2.17223 -2.08269 -0.75302 +H 2.40835 1.39159 -0.11371 +H 5.47680 1.02612 -0.14824 +H 3.63973 3.50682 0.16323 +H 5.19340 3.46547 -0.69287 +H 4.74656 2.90002 2.05149 + +13 +-1342.26 +N 3.29701 -1.34403 0.02945 +C 2.59765 -0.18037 -0.06597 +N 1.30530 -0.21079 -0.11758 +C 3.22819 1.16076 -0.12775 +C 4.53301 1.34821 0.09489 +C 5.08871 2.71160 0.03227 +O 6.28305 2.91385 0.21138 +H 4.24653 -1.33830 -0.32464 +H 2.80193 -2.18767 -0.23106 +H 0.97733 -1.17446 -0.03375 +H 2.54583 1.97846 -0.33957 +H 5.23230 0.56093 0.34120 +H 4.37923 3.52651 -0.18797 + +15 +-1473.27 +N 0.90808 -0.06366 0.22963 +C 2.25186 0.02224 0.00994 +N 2.90464 -1.05360 -0.30861 +C 3.01691 1.30411 0.12707 +C 2.36768 2.47773 0.04763 +C 4.50319 1.19614 0.32704 +O 5.11572 0.55215 -0.78388 +H 0.51197 0.65982 0.81936 +H 0.54775 -0.98083 0.46028 +H 2.24744 -1.83342 -0.39043 +H 1.30203 2.54661 -0.13730 +H 2.90970 3.41634 0.11686 +H 4.72900 0.62260 1.23275 +H 4.96932 2.18064 0.43758 +H 4.58870 -0.26924 -0.90802 + +13 +-1337.73 +N 0.98379 -0.06891 0.16012 +C 2.34464 -0.01157 0.04160 +N 2.99571 -1.13062 -0.03363 +C 3.12272 1.26926 0.00252 +C 2.50570 2.46200 -0.03686 +C 4.61391 1.25118 -0.01837 +O 5.30612 2.26673 -0.01979 +H 0.52542 0.73111 0.58034 +H 0.59231 -0.94401 0.48507 +H 2.34006 -1.91472 -0.03003 +H 1.42970 2.57329 -0.05767 +H 3.08131 3.38436 -0.07351 +H 5.07408 0.25006 -0.03044 + +13 +-1312.26 +N 1.02751 0.01795 -0.13546 +C 2.37120 -0.01718 -0.02627 +N 3.13101 -1.03992 0.06743 +C 3.09950 1.21763 0.00000 +C 3.69458 2.24834 0.00000 +C 4.41658 3.49888 0.00000 +O 3.51101 4.58083 -0.17409 +H 0.58885 0.89567 0.12294 +H 0.53069 -0.79391 0.20588 +H 2.56463 -1.88729 0.01816 +H 5.15520 3.53757 -0.80641 +H 4.94469 3.65118 0.94571 +H 3.04529 4.41672 -1.01121 + +11 +-1179.37 +N 1.00898 0.01827 0.00000 +C 2.35124 -0.02634 -0.00000 +N 3.11386 -1.05113 0.00000 +C 3.09028 1.19948 -0.00000 +C 3.71576 2.22527 0.00000 +C 4.47867 3.44333 0.00000 +O 3.92021 4.53122 -0.00000 +H 0.52301 0.90627 -0.00000 +H 0.45155 -0.82232 0.00000 +H 2.54072 -1.89629 -0.00000 +H 5.57346 3.32368 0.00000 + +20 +-1937.43 +C 1.02593 -0.00103 -0.10511 +C 2.54117 0.00787 0.03057 +C 3.04863 1.11337 0.95217 +C 4.48375 0.68708 1.22278 +C 4.42774 -0.83536 1.33918 +C 3.10748 -1.26537 0.68036 +N 3.29175 -2.35500 -0.27039 +H 0.69521 -0.81287 -0.76059 +H 0.67226 0.94347 -0.53150 +H 0.53849 -0.13257 0.86710 +H 2.98219 0.15183 -0.96568 +H 2.47847 1.14376 1.88865 +H 2.99590 2.10159 0.48523 +H 5.12014 0.96571 0.37382 +H 4.89753 1.15811 2.11923 +H 5.31341 -1.28839 0.87922 +H 4.42659 -1.13792 2.39318 +H 2.42839 -1.61735 1.46741 +H 3.95485 -2.07193 -0.99197 +H 2.41423 -2.54022 -0.75459 + +23 +-2192. +C 2.00161 -1.25233 0.34957 +C 3.42104 -0.85926 -0.07164 +C 3.66627 -1.28957 -1.51830 +C 3.62259 0.65562 0.13544 +C 5.02056 1.20394 -0.21411 +C 5.04901 2.71959 0.00521 +C 6.12915 0.54442 0.60661 +H 1.81923 -0.98790 1.39646 +H 1.85064 -2.33226 0.24817 +H 1.24949 -0.74598 -0.26488 +H 4.11549 -1.40848 0.57496 +H 3.03626 -0.72381 -2.21271 +H 3.44246 -2.35366 -1.64996 +H 4.71120 -1.14178 -1.80646 +H 3.40167 0.89654 1.18425 +H 2.87639 1.19496 -0.46371 +H 5.22413 1.02612 -1.27640 +H 4.86548 2.97388 1.05488 +H 4.28483 3.21535 -0.60299 +H 6.02151 3.13589 -0.27898 +H 5.94009 0.64311 1.68089 +H 7.09905 1.00598 0.39104 +H 6.21948 -0.52042 0.37182 + +15 +-1483.76 +N 1.53714 -1.09018 -0.64291 +C 2.02717 -0.25354 0.31262 +N 1.66380 -0.33229 1.54635 +C 3.07223 0.76938 -0.08242 +C 4.47066 0.21981 0.15676 +C 4.84846 -0.86496 -0.82434 +O 4.11583 -1.28487 -1.71723 +H 2.17618 -1.23784 -1.43187 +H 1.15060 -1.96659 -0.31868 +H 0.94372 -1.05155 1.64149 +H 2.92142 1.66685 0.52894 +H 2.92780 1.05328 -1.13108 +H 4.56869 -0.19405 1.16609 +H 5.20536 1.02343 0.04301 +H 5.86020 -1.28453 -0.68774 + +11 +-1189.07 +N 0.97193 0.13074 -0.45146 +C 2.18066 0.09538 -0.02251 +N 2.85774 -1.04013 0.28809 +C 2.34628 -2.30335 0.18706 +O 2.99477 -3.30171 0.47886 +C 2.82078 1.37267 0.12297 +C 3.35788 2.44036 0.24527 +H 0.66956 1.09744 -0.61913 +H 3.80858 -0.98076 0.62002 +H 1.30709 -2.35101 -0.17679 +H 3.83172 3.38896 0.35273 + +11 +-1192.32 +N 1.00106 0.12202 -0.26977 +C 2.26532 -0.03437 -0.13560 +N 3.03579 1.07245 -0.04074 +C 4.39731 1.03881 0.10516 +O 5.08310 0.02740 0.16789 +C 5.03233 2.33568 0.18742 +C 5.55958 3.41377 0.25572 +H 0.54885 -0.79908 -0.32841 +H 2.77446 -1.01049 -0.09153 +H 2.55080 1.95616 -0.08325 +H 6.03846 4.36350 0.31742 + +13 +-1344.27 +N 1.09006 -0.26101 0.04929 +C 2.45768 -0.29180 0.10722 +N 3.12231 -1.39723 0.02050 +C 3.20648 1.03211 0.31400 +O 2.58097 1.97498 0.78374 +C 4.63179 1.09046 -0.09606 +C 5.33877 2.21934 0.04038 +H 0.70509 0.61521 0.40563 +H 0.61510 -1.06988 0.42854 +H 2.46335 -2.16485 -0.13560 +H 5.07019 0.18877 -0.50690 +H 4.89733 3.12175 0.45434 +H 6.37988 2.26045 -0.26071 + +11 +-1178.98 +N 0.98070 -0.03588 -0.06907 +C 2.34907 -0.10962 -0.11604 +N 2.96755 -1.24581 -0.12174 +C 3.16362 1.19371 -0.13193 +O 2.57974 2.22478 0.19176 +C 4.55710 1.23584 -0.51758 +C 5.71371 1.27737 -0.83742 +H 0.64019 0.88689 0.20435 +H 0.51251 -0.78413 0.42572 +H 2.27791 -2.00118 -0.13699 +H 6.74038 1.31078 -1.12003 + +15 +-1468.22 +N 2.03980 -1.06891 0.87560 +C 2.58371 -0.39863 -0.18790 +N 2.54530 -0.89232 -1.38123 +C 3.26478 0.96833 0.06812 +O 2.53470 1.66134 1.07340 +C 4.67404 0.70697 0.52879 +C 5.18682 0.97419 1.73950 +H 2.34903 -0.70488 1.77652 +H 2.09143 -2.07929 0.82943 +H 2.03220 -1.77723 -1.35803 +H 3.27022 1.56632 -0.84927 +H 1.64276 1.78205 0.70323 +H 5.32320 0.25544 -0.22017 +H 4.58586 1.43161 2.52063 +H 6.22270 0.74856 1.96853 + +13 +-1306.65 +N 1.52664 -0.60505 0.75086 +C 2.54593 -0.22029 -0.08071 +N 2.92221 -0.99189 -1.04934 +C 3.20233 1.16631 0.15717 +O 2.97382 1.52465 1.52714 +C 4.64901 1.17650 -0.10788 +C 5.83132 1.19234 -0.31679 +H 1.45043 -0.03843 1.59509 +H 1.41672 -1.59728 0.91260 +H 2.33475 -1.82815 -1.06069 +H 2.68025 1.89323 -0.47284 +H 3.68114 1.08681 2.03159 +H 6.87880 1.19976 -0.51506 + +15 +-1465.04 +N -0.32944 0.86203 -0.88931 +C 0.57938 1.25745 0.05138 +N 0.29008 2.17482 0.91511 +C 1.96823 0.61463 0.07570 +O 1.92450 -0.61186 -0.65400 +C 3.08029 -1.33798 -0.71236 +C 4.26969 -1.07547 -0.16061 +H -0.09942 -0.03225 -1.32110 +H -1.30385 0.93169 -0.62674 +H -0.65419 2.52170 0.73108 +H 2.24289 0.43523 1.12159 +H 2.66855 1.31624 -0.39172 +H 2.91332 -2.23153 -1.30556 +H 4.46571 -0.19427 0.43870 +H 5.09657 -1.76492 -0.30152 + +15 +-1418.92 +N 1.06308 3.03093 2.03611 +C 2.13007 2.52003 1.52595 +N 3.28311 3.21321 1.33789 +O 3.93131 2.83367 0.16474 +C 5.18890 3.53749 0.12872 +C 5.75231 3.77284 -1.24579 +C 5.16031 4.91599 -0.47478 +H 0.33147 2.31268 2.07655 +H 2.17778 1.46384 1.20734 +H 3.12791 4.21516 1.41691 +H 5.90468 3.33742 0.91974 +H 5.19861 3.38950 -2.09507 +H 6.82881 3.74165 -1.36387 +H 5.83461 5.65988 -0.06626 +H 4.20814 5.31098 -0.80960 + +15 +-1469.15 +N 1.20350 1.51987 -0.48628 +C 2.41824 1.65479 0.08532 +N 2.63896 2.21792 1.21668 +O 3.40403 1.14210 -0.68825 +C 4.76095 1.22899 -0.20966 +C 5.80588 0.70168 -1.15499 +C 5.65964 2.18096 -0.94904 +H 1.25596 1.32694 -1.47991 +H 0.52460 2.22758 -0.24829 +H 1.74545 2.49731 1.62278 +H 4.94384 1.07427 0.85017 +H 5.47411 0.28173 -2.09676 +H 6.66968 0.20963 -0.72466 +H 6.41989 2.69689 -0.37520 +H 5.22837 2.76886 -1.74994 + +18 +-1799.49 +C 0.99672 0.01835 0.01662 +C 2.48432 0.00470 -0.04069 +C 3.26781 -1.08050 -0.11488 +C 4.71579 -0.72176 -0.06737 +C 4.69585 0.78091 -0.34385 +C 3.29756 1.25928 0.07431 +N 2.82076 2.33969 -0.77233 +H 0.58672 -0.99669 0.00883 +H 0.57974 0.55166 -0.84304 +H 0.65469 0.51013 0.93264 +H 2.90992 -2.09963 -0.15709 +H 5.13231 -0.94700 0.92031 +H 5.29416 -1.25497 -0.82792 +H 4.87158 0.94878 -1.41553 +H 5.48944 1.30995 0.19463 +H 3.30261 1.59163 1.11940 +H 2.80522 2.01827 -1.73950 +H 3.49145 3.10538 -0.74550 + +13 +-1264.78 +N 0.99678 1.73437 -1.53115 +C 2.24949 2.00208 -1.40671 +N 2.88312 2.12294 -0.20852 +O 4.22037 1.71296 -0.26383 +C 5.01236 2.80190 0.22680 +C 6.43156 2.43363 0.16366 +C 7.59443 2.13409 0.11042 +H 0.75701 1.70270 -2.52893 +H 2.90171 2.16844 -2.28201 +H 2.34904 1.70147 0.54956 +H 4.72762 3.02201 1.26235 +H 4.83183 3.69132 -0.38820 +H 8.62430 1.86649 0.06050 + +15 +-1473.59 +N 1.13419 1.60184 -0.89444 +C 2.26651 0.97875 -0.51921 +N 2.43701 -0.29073 -0.48534 +O 3.21803 1.85822 -0.15266 +C 4.49287 1.29320 0.18577 +C 5.42484 2.43058 0.47919 +C 6.21965 2.50685 1.55468 +H 1.09782 2.56651 -0.58685 +H 0.27463 1.09468 -0.73908 +H 1.58879 -0.74263 -0.83137 +H 4.88313 0.72626 -0.66721 +H 4.38646 0.63602 1.05750 +H 5.44366 3.23543 -0.25198 +H 6.24051 1.72338 2.30473 +H 6.87401 3.36087 1.70133 + +13 +-1315.23 +N 1.29569 -0.24706 -0.82840 +C 2.52450 -0.25013 -0.27914 +N 3.03510 -1.21498 0.39033 +O 3.16599 0.91249 -0.49478 +C 4.49839 0.99323 0.02904 +C 5.05277 2.31595 -0.29178 +C 5.50794 3.39775 -0.55403 +H 0.97394 0.68453 -1.06569 +H 0.59765 -0.80910 -0.36264 +H 2.37299 -1.99364 0.39542 +H 5.12099 0.21358 -0.42478 +H 4.47677 0.85984 1.11679 +H 5.90862 4.35589 -0.78873 + +14 +-1412.8 +N 0.95328 0.31849 -0.02370 +C 2.18611 0.16756 -0.57774 +O 2.43462 -0.66682 -1.43499 +C 3.21836 1.08169 -0.04791 +C 4.18976 1.75976 -0.98541 +C 3.11503 2.56096 -0.31910 +O 3.54429 3.41264 0.75236 +H 0.77205 0.98307 0.71577 +H 0.21664 -0.30402 -0.32392 +H 3.62378 0.77457 0.91040 +H 4.09526 1.55741 -2.04681 +H 5.21135 1.87554 -0.64615 +H 2.29635 2.90990 -0.94268 +H 3.95449 4.22629 0.40944 + +16 +-1611.74 +N 0.93635 0.14401 -0.29905 +C 2.13974 0.06517 0.34552 +O 2.38656 -0.92536 1.03226 +C 3.08442 1.27172 0.12021 +C 2.49798 2.70897 0.20773 +C 3.82970 3.14534 0.84556 +C 4.00487 1.68603 1.30302 +H 0.67286 0.91990 -0.88920 +H 0.29133 -0.62769 -0.18299 +H 3.66580 1.12897 -0.80355 +H 1.63618 2.80690 0.87839 +H 2.25938 3.18228 -0.74849 +H 4.58105 3.47295 0.11801 +H 3.75516 3.88918 1.64244 +H 5.02748 1.30157 1.26470 +H 3.58493 1.48116 2.29488 + +15 +-1481.88 +N 1.31452 -0.11410 0.71284 +C 2.10029 0.19590 -0.36628 +O 1.90826 -0.37521 -1.43912 +C 3.19290 1.28990 -0.08142 +C 2.88341 2.73878 -0.51673 +C 3.54865 3.14031 0.80725 +N 3.19941 1.80218 1.33767 +H 1.40547 0.43828 1.55755 +H 0.53660 -0.74541 0.58900 +H 4.18885 0.95470 -0.40382 +H 1.81546 2.98040 -0.57462 +H 3.38120 3.08566 -1.42567 +H 4.62823 3.31598 0.73221 +H 3.08618 3.97839 1.33497 +H 3.92320 1.38148 1.92015 + +14 +-1410.52 +N 1.30555 -0.05538 0.90273 +C 1.95401 0.29746 -0.25198 +O 1.57617 -0.16868 -1.32671 +C 3.14557 1.29335 -0.04362 +C 2.97765 2.72130 -0.57609 +C 3.39508 3.15525 0.82280 +O 3.27823 1.80307 1.32733 +H 1.61617 0.31677 1.79280 +H 0.53263 -0.70370 0.85825 +H 4.09561 0.83462 -0.34840 +H 1.95511 2.99822 -0.84791 +H 3.66428 3.00401 -1.37747 +H 4.42100 3.52424 0.91498 +H 2.70537 3.83826 1.32573 + +15 +-1474.37 +N 0.92134 0.15611 -0.29829 +C 2.12540 0.08390 0.35005 +O 2.36634 -0.90231 1.04621 +C 3.08009 1.26834 0.11105 +C 2.54328 2.70751 0.24287 +N 3.82194 3.09628 0.87896 +C 4.00658 1.67880 1.27548 +H 0.65516 0.91794 -0.90471 +H 0.27625 -0.61309 -0.16798 +H 3.64461 1.12372 -0.82277 +H 1.67721 2.82200 0.90569 +H 2.33017 3.21961 -0.70019 +H 4.52685 3.41962 0.21484 +H 5.03727 1.31814 1.20961 +H 3.62085 1.45595 2.27761 + +14 +-1406.96 +N 0.91030 0.09032 -0.31322 +C 2.04555 0.13711 0.45100 +O 2.21662 -0.71968 1.31682 +C 3.01384 1.28010 0.11179 +C 2.53217 2.72213 0.29568 +O 3.75580 3.07907 0.98406 +C 4.05695 1.67044 1.16649 +H 0.72111 0.72285 -1.07735 +H 0.26197 -0.66734 -0.13731 +H 3.47728 1.12257 -0.87191 +H 1.65959 2.86442 0.94127 +H 2.40384 3.29043 -0.62972 +H 5.09322 1.43860 0.90569 +H 3.85481 1.35676 2.19557 + +16 +-1612.68 +N 2.18963 0.98059 -1.65023 +C 2.32977 0.00642 -0.70507 +O 1.86384 -1.11320 -0.87847 +C 3.11496 0.40734 0.52716 +C 4.55969 0.01784 0.42701 +C 5.59748 1.00706 -0.03891 +C 5.55975 0.58186 1.40310 +H 2.75381 1.81836 -1.63899 +H 1.74419 0.71230 -2.51822 +H 2.65675 -0.09317 1.38798 +H 3.00238 1.48505 0.69659 +H 4.68076 -1.02437 0.14697 +H 5.29530 2.02155 -0.27099 +H 6.40955 0.63604 -0.65489 +H 6.34464 -0.07651 1.75961 +H 5.22176 1.30291 2.13883 + +16 +-1657.83 +C 0.95643 0.06819 0.00069 +C 2.44075 0.03711 -0.01886 +C 3.28016 1.08899 0.00185 +C 4.64090 0.61296 0.00827 +C 4.64111 -0.72833 -0.00497 +C 3.23337 -1.24453 -0.01420 +N 3.00236 -2.05678 -1.19237 +H 0.57854 1.09423 0.05757 +H 0.57571 -0.47829 0.86905 +H 0.54716 -0.38888 -0.90519 +H 3.00565 2.13279 0.01971 +H 5.51015 1.25213 0.01971 +H 5.51734 -1.35841 -0.00273 +H 3.03665 -1.82188 0.89568 +H 3.14791 -1.47153 -2.01363 +H 2.02533 -2.33598 -1.21334 + +15 +-1480.45 +N 1.05320 -0.16679 -0.47176 +C 2.40986 -0.30160 -0.55612 +O 2.91753 -0.97704 -1.44343 +C 3.18215 0.43095 0.52250 +C 4.66590 0.26225 0.39687 +C 5.50560 1.30442 -0.29420 +N 5.54356 1.15342 1.15882 +H 0.59537 0.38798 0.23788 +H 0.48822 -0.63664 -1.16699 +H 2.86093 0.03431 1.49294 +H 2.90159 1.49085 0.48255 +H 4.97063 -0.77657 0.33781 +H 5.02974 2.20395 -0.66486 +H 6.38150 0.98055 -0.84321 +H 6.39284 0.66273 1.44748 + +14 +-1408.84 +N 1.60465 0.51968 -1.16465 +C 2.93289 0.28709 -0.94668 +O 3.75471 0.46219 -1.83770 +C 3.26472 -0.18942 0.45177 +C 4.72138 -0.46564 0.63992 +C 5.64307 0.54326 1.27172 +O 5.12432 -0.57153 2.01271 +H 0.89313 0.37914 -0.46159 +H 1.32656 0.83381 -2.08575 +H 2.70232 -1.11059 0.63985 +H 2.91690 0.56964 1.16218 +H 5.12629 -1.18187 -0.06382 +H 5.26211 1.52795 1.51134 +H 6.69112 0.51873 0.99855 + +14 +-1479.66 +N 2.71854 -1.33230 -1.05538 +C 3.04110 -0.48472 -0.04282 +O 2.98509 -0.82715 1.12940 +C 3.45967 0.85922 -0.49814 +C 3.85142 1.77374 0.40059 +C 4.27508 3.10419 0.03216 +C 4.68040 4.01053 0.92919 +H 2.76733 -1.09116 -2.03375 +H 2.43304 -2.26869 -0.80056 +H 3.43894 1.07076 -1.55873 +H 3.85885 1.52003 1.46061 +H 4.26220 3.37470 -1.02148 +H 4.71473 3.79543 1.99287 +H 4.99195 5.00075 0.61200 + +12 +-1320.33 +N 1.30181 -0.14888 -0.84816 +C 2.53330 -0.14640 -0.27395 +O 3.00591 -1.14458 0.25050 +C 3.22611 1.15605 -0.34690 +C 4.44826 1.28312 0.18481 +C 5.14814 2.51845 0.13559 +C 5.74364 3.55893 0.09694 +H 0.88017 0.65463 -1.28962 +H 0.78231 -1.01693 -0.82653 +H 2.72638 1.98398 -0.83203 +H 4.93749 0.44121 0.66929 +H 6.27626 4.48105 0.06496 + +14 +-1472.88 +N 2.71684 -0.96605 -0.46382 +C 2.18095 0.15266 0.09944 +O 1.05866 0.13389 0.59063 +C 3.04032 1.38524 0.02885 +C 2.40434 2.56461 0.13044 +C 4.48959 1.27880 -0.01438 +C 5.30367 2.06794 -0.72828 +H 3.57389 -0.95365 -0.99707 +H 2.13505 -1.79217 -0.49246 +H 1.32160 2.61743 0.21168 +H 2.93929 3.50761 0.15098 +H 4.92118 0.47846 0.58487 +H 4.92893 2.87505 -1.35063 +H 6.37894 1.91892 -0.70315 + +12 +-1314.1 +N 1.16791 -0.07319 -0.61201 +C 2.38387 -0.05740 0.00680 +O 2.85149 -1.08206 0.48807 +C 3.11850 1.25054 0.00000 +C 2.45121 2.41463 0.06813 +C 4.52450 1.25054 0.00000 +C 5.71466 1.25054 0.00000 +H 0.82655 0.69139 -1.17402 +H 0.70807 -0.97113 -0.68539 +H 1.37049 2.46383 0.13579 +H 2.98250 3.36195 0.09489 +H 6.77966 1.23761 0.00504 + +12 +-1318.47 +N 1.03526 0.03968 0.00000 +C 2.39199 -0.03695 -0.00000 +O 2.99701 -1.09848 -0.00000 +C 3.09950 1.21763 0.00000 +C 3.69458 2.24834 0.00000 +C 4.39758 3.46597 0.00000 +C 3.76654 4.64477 0.00000 +H 0.54632 0.92252 0.00000 +H 0.51162 -0.82404 0.00000 +H 5.48348 3.43144 -0.00000 +H 2.68364 4.71739 0.00000 +H 4.33103 5.57179 0.00000 + +10 +-1150.39 +N 0.99939 -0.01965 0.00000 +C 2.35699 -0.09793 0.00000 +O 2.96005 -1.16031 0.00000 +C 3.06601 1.15365 0.00000 +C 3.66145 2.19602 0.00000 +C 4.42445 3.52457 0.00000 +C 5.02541 4.56337 0.00000 +H 0.50828 0.86205 0.00000 +H 0.47551 -0.88334 -0.00000 +H 5.56325 5.48238 0.00000 + +16 +-1615.44 +N 1.15029 -0.22956 0.46962 +C 2.44694 -0.22663 0.04408 +O 2.97393 -1.25152 -0.36833 +C 3.11369 1.12979 0.08528 +C 4.63291 1.00594 0.00211 +C 5.29423 2.35416 0.06615 +C 6.09623 2.74848 1.06261 +H 0.71959 0.56378 0.92306 +H 0.67115 -1.12049 0.49210 +H 2.82665 1.64083 1.01218 +H 2.73071 1.71705 -0.75835 +H 4.92304 0.51766 -0.93644 +H 4.99361 0.35778 0.81189 +H 5.11300 3.03082 -0.76564 +H 6.31609 2.10432 1.90890 +H 6.55514 3.73180 1.05002 + +14 +-1460.2 +N 1.17214 -0.50060 -0.17597 +C 2.53242 -0.60639 -0.17271 +O 3.07909 -1.69511 -0.29293 +C 3.25534 0.70895 -0.00891 +C 4.76693 0.51937 -0.03007 +C 5.46126 1.80743 0.12977 +C 6.03249 2.85479 0.25992 +H 0.68411 0.37981 -0.09133 +H 0.63345 -1.35008 -0.28599 +H 2.94123 1.16031 0.94029 +H 2.94413 1.37896 -0.81982 +H 5.07423 0.05263 -0.97368 +H 5.07211 -0.16289 0.77244 +H 6.54465 3.78301 0.37538 + +20 +-1912.98 +C 0.91100 -0.03033 0.11700 +C 2.43321 -0.04914 -0.03001 +C 2.83350 0.03130 -1.50819 +C 3.15575 1.03472 0.83744 +C 4.19964 -0.04038 1.21322 +C 3.11439 -1.09646 0.91616 +N 3.69530 -2.20523 0.17080 +H 0.60574 -0.03145 1.16870 +H 0.46561 -0.90957 -0.35978 +H 0.48336 0.86324 -0.34986 +H 3.91965 0.06781 -1.63996 +H 2.41977 0.93342 -1.97207 +H 2.45429 -0.83298 -2.06310 +H 2.57568 1.39083 1.69700 +H 3.55094 1.90449 0.30471 +H 5.07417 -0.04252 0.55028 +H 4.55155 -0.00541 2.24838 +H 2.52990 -1.39209 1.79390 +H 4.34630 -1.94443 -0.56774 +H 3.00256 -2.81410 -0.26223 + +11 +-1226.76 +N 1.30666 -0.13603 -0.84878 +C 2.53921 -0.12744 -0.27966 +O 3.02888 -1.12194 0.23365 +C 3.22155 1.17835 -0.33939 +C 4.44498 1.29472 0.19425 +C 5.15260 2.52406 0.16819 +N 5.71617 3.53606 0.13797 +H 0.87073 0.66501 -1.28163 +H 0.79482 -1.00937 -0.83463 +H 2.71598 2.01164 -0.81375 +H 4.93817 0.45054 0.66593 + +11 +-1220.58 +N 1.19267 -0.11259 -0.59191 +C 2.41937 -0.06495 0.00356 +O 2.91951 -1.07661 0.47565 +C 3.11850 1.25054 0.00000 +C 2.43074 2.40501 0.06561 +C 4.52450 1.25054 0.00000 +N 5.67551 1.25054 0.00000 +H 0.79414 0.64415 -1.12800 +H 0.74863 -1.02045 -0.64684 +H 1.34864 2.43829 0.13007 +H 2.94549 3.36270 0.09281 + +9 +-1053.25 +N 1.00934 -0.00547 -0.00000 +C 2.36664 -0.07634 -0.00000 +O 2.97903 -1.13274 -0.00000 +C 3.07115 1.17638 -0.00000 +C 3.67248 2.21571 -0.00000 +C 4.44023 3.54094 -0.00000 +N 5.00897 4.55209 -0.00000 +H 0.50570 0.86934 0.00000 +H 0.49163 -0.87350 -0.00000 + +13 +-1370.22 +N 1.31582 -0.51579 -0.35041 +C 2.66273 -0.59802 -0.54032 +O 3.16237 -1.53688 -1.14609 +C 3.44694 0.54492 0.05279 +C 4.93711 0.37918 -0.21454 +C 5.68972 1.49833 0.36097 +N 6.26824 2.39219 0.82262 +H 0.86481 0.24718 0.13539 +H 0.73868 -1.25587 -0.73041 +H 3.25268 0.57679 1.13190 +H 3.08120 1.48197 -0.38469 +H 5.12470 0.32684 -1.29383 +H 5.29609 -0.56431 0.21437 + +16 +-1562.68 +N 0.72070 0.21502 0.47996 +C 1.86435 -0.49240 0.70523 +O 1.83179 -1.59620 1.23985 +C 3.13555 0.21499 0.28886 +C 4.33134 -0.73424 0.19372 +C 4.29670 -1.61494 -1.05380 +O 3.09189 -2.35360 -1.16447 +H 0.69842 0.99180 -0.16720 +H -0.15105 -0.26384 0.66758 +H 3.34307 0.97317 1.05440 +H 2.98193 0.73192 -0.66401 +H 4.37167 -1.37165 1.08553 +H 5.25690 -0.14648 0.17758 +H 5.13241 -2.32053 -1.03972 +H 4.39418 -1.00065 -1.95514 +H 2.83679 -2.66167 -0.27062 + +14 +-1419.2 +N 1.67847 -0.58709 0.04787 +C 3.02040 -0.37391 0.03617 +O 3.82558 -1.27834 0.19409 +C 3.39665 1.04198 -0.17109 +C 4.66286 1.43790 0.03699 +C 5.18851 2.82636 -0.12606 +O 4.25048 3.65455 -0.79419 +H 0.99324 0.15254 0.00069 +H 1.36219 -1.52964 0.23060 +H 2.62638 1.73747 -0.48003 +H 5.39579 0.70460 0.37261 +H 6.11787 2.81801 -0.70414 +H 5.39980 3.26197 0.85493 +H 4.25320 3.37516 -1.72570 + +12 +-1287.52 +N 1.31227 -0.25989 0.04571 +C 2.66889 -0.20070 0.04185 +O 3.36817 -1.20199 0.08157 +C 3.20867 1.17158 -0.01253 +C 4.53625 1.34517 -0.00446 +C 5.09556 2.71042 -0.05748 +O 4.40346 3.71923 -0.11177 +H 0.71102 0.55057 0.01846 +H 0.88540 -1.17595 0.08461 +H 2.51934 2.00537 -0.05779 +H 5.23953 0.52249 0.04058 +H 6.19698 2.75672 -0.04396 + +14 +-1417.07 +N 0.93193 0.68542 0.18832 +C 2.24092 0.62694 -0.17400 +O 2.73106 -0.39538 -0.63519 +C 3.05923 1.84360 0.10208 +C 2.51748 3.07385 0.02590 +C 4.49928 1.53942 0.40954 +O 5.26918 2.72938 0.57039 +H 0.54060 1.44936 0.71740 +H 0.38417 -0.15840 0.08100 +H 1.48253 3.24258 -0.24869 +H 3.11230 3.95933 0.22762 +H 4.96227 0.94838 -0.38789 +H 4.57021 0.97246 1.34351 +H 5.39655 3.09364 -0.32226 + +12 +-1285.6 +N 1.01638 0.31361 -0.10944 +C 2.34686 0.24017 0.16492 +O 2.85941 -0.82083 0.50108 +C 3.15448 1.47566 -0.01347 +C 2.62889 2.71321 0.01328 +C 4.63203 1.34614 -0.15765 +O 5.38329 2.29864 -0.34116 +H 0.56548 1.11844 -0.51827 +H 0.48340 -0.54367 -0.03908 +H 1.57513 2.90519 0.17185 +H 3.26289 3.59102 -0.09618 +H 5.02027 0.31560 -0.09498 + +12 +-1259.05 +N 1.02821 0.05417 0.03484 +C 2.38381 -0.03349 -0.00761 +O 2.98237 -1.09736 -0.05377 +C 3.09950 1.21763 0.00000 +C 3.69458 2.24834 0.00000 +C 4.41658 3.49888 0.00000 +O 3.51092 4.57744 -0.18986 +H 0.54934 0.94022 0.10101 +H 0.49728 -0.80478 0.04764 +H 5.16435 3.53345 -0.79808 +H 4.93350 3.65725 0.95090 +H 3.06795 4.42193 -1.04087 + +18 +-1795.33 +C 0.93600 -0.02651 0.06267 +C 2.45672 -0.00482 -0.03647 +C 3.02927 -1.21299 -0.72388 +C 4.07231 -0.89052 -1.49802 +C 4.35216 0.57951 -1.46266 +C 3.06004 1.17077 -0.85561 +N 2.17147 1.67622 -1.91693 +H 0.56161 0.90985 0.48839 +H 0.60858 -0.84414 0.71417 +H 0.45908 -0.18012 -0.91114 +H 2.86156 0.02878 0.98413 +H 2.67437 -2.22194 -0.56031 +H 4.67030 -1.60007 -2.05144 +H 5.21781 0.78104 -0.82223 +H 4.56639 0.97153 -2.46221 +H 3.29597 2.01303 -0.19556 +H 1.94492 0.90318 -2.54430 +H 2.67538 2.35603 -2.48464 + +10 +-1124.33 +N 1.03169 0.05787 0.00000 +C 2.38657 -0.04262 0.00000 +O 2.97844 -1.11086 0.00000 +C 3.11637 1.19735 -0.00000 +C 3.73081 2.22951 -0.00000 +C 4.46859 3.46424 -0.00000 +O 3.88411 4.53783 -0.00000 +H 0.55505 0.94813 -0.00000 +H 0.49155 -0.79581 0.00000 +H 5.56580 3.36978 -0.00000 + +14 +-1430.64 +N 1.76641 -1.70211 0.21093 +C 2.25438 -0.64440 0.91662 +O 1.86377 -0.39158 2.04988 +C 3.33562 0.14665 0.21820 +C 4.71072 -0.36998 0.60848 +C 5.03635 -1.70522 -0.01699 +O 4.31172 -2.29090 -0.81790 +H 2.34325 -2.11553 -0.52124 +H 1.12946 -2.32018 0.69494 +H 3.22541 1.19410 0.52150 +H 3.18221 0.11083 -0.86665 +H 4.79793 -0.47961 1.69414 +H 5.47922 0.33457 0.27307 +H 6.00378 -2.14169 0.28696 + +15 +-1475.08 +N 2.51437 -0.98142 0.94935 +C 2.19684 -0.11048 -0.05555 +O 1.18132 -0.26542 -0.72870 +C 3.13286 1.08890 -0.21243 +N 4.49513 0.72785 0.23703 +C 5.45775 0.60311 -0.85624 +C 5.45467 1.81324 0.03784 +H 3.45663 -0.94265 1.32285 +H 1.97379 -1.83104 1.03394 +H 2.73593 1.89311 0.41794 +H 3.09285 1.41413 -1.25905 +H 5.11696 0.71331 -1.87936 +H 6.24389 -0.13008 -0.71507 +H 6.23363 1.89537 0.78574 +H 5.09791 2.75402 -0.36268 + +12 +-1290.35 +N 2.27632 -1.41105 0.75295 +C 3.58621 -1.09591 0.51628 +O 4.47128 -1.92937 0.40517 +C 3.86099 0.41195 0.40016 +O 2.92729 1.20217 0.48736 +C 5.27448 0.81982 0.19025 +C 5.60707 2.11195 0.07963 +H 1.58634 -0.67050 0.82552 +H 1.99872 -2.37798 0.83783 +H 6.01983 0.03440 0.13181 +H 4.86174 2.90098 0.13786 +H 6.63984 2.40806 -0.07254 + +10 +-1125.12 +N 1.14745 -0.21042 0.54812 +C 2.11125 0.00768 -0.40268 +O 2.48118 -0.84992 -1.18778 +C 2.69987 1.42688 -0.40952 +O 2.28713 2.24311 0.40907 +C 3.72299 1.81221 -1.35752 +C 4.57280 2.13666 -2.14331 +H 0.87545 0.53644 1.17860 +H 0.71162 -1.11881 0.61750 +H 5.32584 2.42333 -2.84015 + +14 +-1416.11 +N 1.69966 -0.62192 0.67448 +C 2.87732 -0.46125 -0.00543 +O 3.47096 -1.42963 -0.47107 +C 3.34230 1.01573 -0.14591 +O 2.69739 1.84291 0.82393 +C 4.84052 1.13370 -0.03287 +C 5.52860 2.06147 0.64899 +H 1.14205 0.18872 0.91783 +H 1.29657 -1.54672 0.73053 +H 3.02363 1.35391 -1.13763 +H 3.07390 1.57885 1.68285 +H 5.40622 0.38181 -0.58330 +H 5.03803 2.86330 1.19216 +H 6.61476 2.05269 0.65015 + +12 +-1255.63 +N 1.76130 -0.62352 1.08441 +C 2.64105 -0.31303 0.07845 +O 2.91130 -1.14082 -0.78610 +C 3.21287 1.12425 0.14013 +O 2.92035 1.74311 1.39633 +C 4.66850 1.14366 -0.07538 +C 5.85676 1.16568 -0.24555 +H 1.39931 0.11107 1.68193 +H 1.29166 -1.51795 1.04923 +H 2.70135 1.70504 -0.63446 +H 3.53392 1.33988 2.03620 +H 6.91115 1.18042 -0.40499 + +14 +-1413.01 +N -0.20945 1.24078 0.90674 +C 0.84208 1.58564 0.10872 +O 0.81950 2.62073 -0.55248 +C 2.03292 0.62922 0.12054 +O 1.72010 -0.57690 0.81785 +C 2.69876 -1.52715 0.88650 +C 3.93886 -1.49875 0.38698 +H -0.22194 0.34144 1.37322 +H -1.03730 1.81957 0.90234 +H 2.86192 1.14740 0.61631 +H 2.27914 0.40486 -0.92334 +H 2.32784 -2.38507 1.43868 +H 4.33941 -0.65940 -0.16860 +H 4.59909 -2.34905 0.53080 + +15 +-1489.79 +N 3.16809 -1.01950 -0.48240 +C 2.53108 0.06166 0.03518 +O 1.38612 -0.03407 0.45853 +N 3.25311 1.20830 0.02400 +C 2.82951 2.55600 0.34616 +C 3.96081 3.03849 -0.56689 +C 4.49037 1.60075 -0.60953 +H 4.16920 -1.06542 -0.37551 +H 2.66450 -1.88841 -0.36139 +H 2.94902 2.79200 1.40730 +H 1.82095 2.80626 0.00764 +H 3.61895 3.41519 -1.53746 +H 4.63937 3.77084 -0.11974 +H 4.63766 1.19450 -1.61269 +H 5.36473 1.40518 0.01653 + +15 +-1494.51 +N 2.63762 -0.06319 1.00859 +C 2.53984 0.51045 -0.21157 +O 1.46190 0.62367 -0.78126 +N 3.69913 0.96737 -0.75641 +C 4.98216 1.00937 -0.13795 +C 5.88010 -0.19730 -0.13043 +C 6.22888 0.98805 -0.98034 +H 3.49866 -0.53633 1.23458 +H 1.78672 -0.50096 1.33404 +H 3.56667 1.43844 -1.64370 +H 5.00640 1.65439 0.73800 +H 5.54168 -1.09609 -0.63305 +H 6.47738 -0.37935 0.75530 +H 7.06110 1.60914 -0.66961 +H 6.13087 0.88343 -2.05465 + +18 +-1796.04 +C 0.99735 0.00247 -0.01046 +C 2.53146 -0.00452 -0.02109 +C 3.06673 -1.22444 -0.79357 +C 3.34125 -0.66459 -2.15204 +C 3.35581 0.67269 -2.13639 +C 3.08483 1.22684 -0.77466 +N 4.33514 1.72398 -0.21551 +H 0.62227 0.87962 0.52725 +H 0.61238 -0.88941 0.49518 +H 0.58075 0.02302 -1.02316 +H 2.86796 -0.03361 1.02281 +H 2.34367 -2.04466 -0.83287 +H 3.99749 -1.59732 -0.35286 +H 3.54716 -1.27265 -3.02240 +H 3.57339 1.29662 -2.99256 +H 2.35360 2.04037 -0.81942 +H 5.01376 0.96393 -0.19030 +H 4.18283 1.99271 0.75443 + +15 +-1494.41 +N 1.53830 2.74746 1.14229 +C 2.38619 2.10761 0.29826 +O 2.06116 1.09140 -0.29539 +N 3.59464 2.73327 0.21434 +C 4.65283 2.11143 -0.53876 +C 5.79533 3.07348 -0.59347 +C 6.99135 2.86277 -0.02826 +H 1.58438 3.75607 1.14484 +H 0.60134 2.36384 1.13048 +H 3.86554 3.21630 1.05827 +H 4.29609 1.87944 -1.54783 +H 4.92297 1.17114 -0.04547 +H 5.62859 3.99321 -1.15015 +H 7.20980 1.95445 0.52570 +H 7.78527 3.59911 -0.11557 + +13 +-1336.97 +N 1.06310 -0.23912 -0.40873 +C 2.28876 -0.18185 0.16872 +O 2.53640 -0.75304 1.21915 +N 3.16324 0.57005 -0.55346 +C 4.47439 0.83492 -0.01625 +C 5.27649 1.56046 -1.00541 +C 5.93119 2.15667 -1.81727 +H 1.04110 -0.27062 -1.41760 +H 0.43400 -0.88522 0.05187 +H 2.73818 1.30759 -1.09439 +H 4.94648 -0.11588 0.25389 +H 4.35668 1.42507 0.89911 +H 6.51411 2.68290 -2.53746 + +14 +-1420.36 +N 1.28611 1.96984 -1.35666 +C 2.43679 2.15247 -0.66723 +O 2.60845 3.07066 0.11925 +O 3.33490 1.18623 -0.98283 +C 4.61948 1.26237 -0.33517 +C 5.70392 0.42763 -0.95934 +C 5.71771 1.91935 -1.12381 +H 1.20051 1.20378 -2.00531 +H 0.53487 2.63117 -1.23259 +H 4.63923 1.36745 0.74599 +H 5.45090 -0.17682 -1.82223 +H 6.44098 -0.01764 -0.30209 +H 6.45504 2.49115 -0.57288 +H 5.47044 2.33095 -2.09539 + +14 +-1423.43 +N 1.46120 2.36990 -0.31463 +C 2.61976 1.75367 -0.63643 +O 2.69486 0.86938 -1.47240 +O 3.62685 2.26546 0.09944 +C 4.92275 1.69853 -0.12491 +C 5.87264 2.83042 -0.37500 +C 6.95877 3.09776 0.36195 +H 1.45339 3.08525 0.39570 +H 0.61233 2.09400 -0.78318 +H 4.95483 1.01104 -0.97672 +H 5.19923 1.13807 0.77488 +H 5.64576 3.46253 -1.23045 +H 7.22886 2.49541 1.22362 +H 7.60287 3.93598 0.11368 + +12 +-1264.82 +N 1.38686 0.04910 1.08374 +C 2.56544 -0.21357 0.47792 +O 2.79173 -1.25253 -0.11892 +O 3.40548 0.82557 0.64859 +C 4.69800 0.68867 0.04781 +C 4.95892 1.86356 -0.79508 +C 5.16711 2.81825 -1.49243 +H 1.24315 0.93462 1.54405 +H 0.64146 -0.62770 1.02007 +H 4.80970 -0.22600 -0.54395 +H 5.43126 0.64693 0.86067 +H 5.34668 3.66449 -2.11624 + +13 +-1335.92 +N 0.93894 -0.17320 -0.06777 +N 2.34957 -0.10371 -0.05113 +C 3.09207 1.03436 0.03941 +C 4.41995 0.65855 0.07999 +C 4.46260 -0.75872 0.00791 +C 3.16471 -1.20540 -0.08412 +O 2.67109 -2.43714 -0.18577 +H 0.54242 0.62860 -0.55474 +H 0.57622 -0.12574 0.88316 +H 2.63222 2.01158 0.07166 +H 5.26673 1.33025 0.15444 +H 5.34418 -1.38871 0.01757 +H 1.70407 -2.32524 -0.28621 + +13 +-1342.73 +N 1.12859 -0.09107 -0.19785 +N 2.48389 -0.05199 0.07598 +C 3.25341 -1.16661 0.14951 +C 4.51670 -0.81984 0.41219 +C 4.65220 0.68008 0.52547 +C 3.21417 1.12637 0.27829 +O 2.79455 2.27250 0.26403 +H 0.87962 0.82912 -0.57666 +H 0.63938 -0.13349 0.69778 +H 2.84039 -2.15458 0.00419 +H 5.33973 -1.51047 0.52305 +H 4.97426 0.97730 1.52587 +H 5.31159 1.07970 -0.24815 + +13 +-1344.54 +N 1.14479 -0.09907 0.31427 +N 2.52612 -0.07704 0.08563 +C 3.30083 -1.25785 -0.16890 +C 4.62530 -0.65178 -0.49994 +C 4.60785 0.68736 -0.48723 +C 3.23634 1.09649 -0.14112 +O 2.83782 2.24578 -0.08582 +H 0.75403 0.72270 -0.16232 +H 1.00054 0.10784 1.30600 +H 2.88300 -1.81214 -1.01362 +H 3.34226 -1.87792 0.73073 +H 5.49796 -1.24584 -0.73010 +H 5.40184 1.38201 -0.69334 + +15 +-1486.15 +N 1.15504 0.05684 0.25557 +N 2.45126 0.09268 -0.27587 +C 3.30427 1.23469 -0.08741 +C 4.56767 0.82611 -0.82072 +C 4.64065 -0.68428 -0.60657 +C 3.19330 -1.08488 -0.44401 +O 2.76349 -2.22711 -0.39687 +H 1.00369 -0.89627 0.61117 +H 0.50312 0.12842 -0.52973 +H 3.49272 1.36573 0.98365 +H 2.84627 2.13575 -0.50399 +H 4.46125 1.03675 -1.89299 +H 5.45785 1.35096 -0.46166 +H 5.09498 -1.19260 -1.46008 +H 5.17954 -0.92877 0.31368 + +13 +-1327.67 +N 0.96103 -0.01096 -0.22957 +N 2.36118 -0.01701 -0.13315 +C 3.14550 1.09719 -0.05418 +C 4.45770 0.68159 0.05406 +C 4.43355 -0.72492 0.02765 +O 5.49306 -1.54019 0.10114 +C 3.13165 -1.14253 -0.09272 +H 0.56661 0.85587 0.13160 +H 0.54780 -0.74931 0.33436 +H 2.72063 2.09037 -0.08635 +H 5.32804 1.31884 0.13359 +H 5.20812 -2.46722 0.03827 +H 2.68967 -2.12614 -0.15731 + +20 +-1912.05 +C 0.94664 -0.01795 0.04384 +C 2.46237 -0.04725 0.02530 +C 3.17832 1.01821 0.89979 +C 4.25187 -0.05919 1.22886 +C 5.52038 0.05376 0.39178 +C 3.14379 -1.11111 0.92459 +N 3.65393 -2.20314 0.10480 +H 0.53931 -0.87993 -0.49450 +H 0.57354 0.88912 -0.44329 +H 0.55332 -0.03973 1.06523 +H 2.82888 -0.02468 -1.01232 +H 2.60573 1.34113 1.77849 +H 3.52644 1.90755 0.36710 +H 4.53481 -0.05673 2.29048 +H 5.30432 0.11168 -0.68096 +H 6.17492 -0.80668 0.56395 +H 6.07846 0.95504 0.66669 +H 2.57160 -1.42406 1.80523 +H 4.14613 -1.91774 -0.73977 +H 2.92722 -2.84830 -0.20537 + +15 +-1460.97 +N 1.19994 0.04595 0.49047 +N 2.25803 0.14229 -0.35084 +C 2.89676 1.26823 -0.32245 +C 2.64328 2.47172 0.53278 +C 3.39136 3.53795 -0.22780 +C 4.51970 2.75940 -0.85564 +O 3.97614 1.46853 -1.13054 +H 0.91252 -0.93568 0.54121 +H 0.38738 0.52207 0.08954 +H 3.07357 2.30136 1.52451 +H 1.58090 2.70947 0.61897 +H 2.74381 3.94831 -1.01275 +H 3.73315 4.36656 0.39780 +H 4.86501 3.21978 -1.78571 +H 5.37209 2.64425 -0.17769 + +13 +-1324.01 +N 1.11458 0.12654 0.40627 +N 2.39308 0.04994 -0.03411 +C 3.00069 1.18690 -0.20476 +C 4.43251 1.27872 -0.66453 +C 4.57357 2.74723 -0.69646 +C 3.42367 3.28706 -0.32006 +O 2.40742 2.41075 -0.00319 +H 0.59332 -0.71355 0.15608 +H 0.61392 0.93881 0.04126 +H 4.54796 0.82946 -1.65338 +H 5.10030 0.81328 0.06343 +H 5.46620 3.28608 -0.97580 +H 3.16737 4.32933 -0.22411 + +15 +-1450.73 +N 1.12794 0.07253 0.47484 +N 2.30112 0.08569 -0.19546 +C 2.96652 1.20013 -0.13578 +C 2.59658 2.44737 0.59369 +C 3.46264 3.41568 -0.18023 +O 4.66699 2.70671 -0.50385 +C 4.29128 1.35620 -0.82978 +H 0.77612 -0.88840 0.51539 +H 0.40798 0.58466 -0.04175 +H 2.92859 2.35231 1.63190 +H 1.53731 2.70175 0.54694 +H 2.98198 3.72554 -1.11631 +H 3.70745 4.31071 0.39849 +H 4.18019 1.25142 -1.91172 +H 5.03701 0.66287 -0.43585 + +13 +-1318.69 +N 1.04833 0.07863 -0.33596 +N 2.34496 0.05836 0.05428 +C 2.95162 1.20284 0.05101 +C 4.38787 1.31709 0.47918 +O 4.66728 2.72628 0.38057 +C 3.50738 3.29358 -0.09873 +C 2.45035 2.52320 -0.32969 +H 0.70630 -0.88299 -0.41377 +H 0.46045 0.50748 0.38316 +H 5.04438 0.76264 -0.19723 +H 4.51826 0.98680 1.51340 +H 3.57657 4.36112 -0.24668 +H 1.47666 2.77025 -0.70488 + +13 +-1322.49 +N 1.07869 0.05864 -0.37483 +N 2.28204 0.10393 0.25098 +C 2.87329 1.25048 0.25680 +O 4.07298 1.39912 0.88874 +C 4.50817 2.75165 0.76852 +C 3.44489 3.40701 -0.01273 +C 2.48406 2.54171 -0.32281 +H 0.80202 -0.92118 -0.47713 +H 0.35635 0.46388 0.22611 +H 5.47175 2.77751 0.25188 +H 4.61195 3.18793 1.76609 +H 3.45690 4.44735 -0.29818 +H 1.58552 2.70600 -0.89152 + +15 +-1433.32 +N 1.00396 1.10079 -1.27711 +N 2.32182 0.79438 -1.25475 +C 2.93947 1.29874 -0.23713 +C 4.38277 1.02746 -0.09809 +C 5.34291 1.37670 -1.20950 +C 5.33068 2.18990 0.04774 +O 6.43456 1.97407 0.93765 +H 0.61736 0.83724 -2.18767 +H 0.49004 0.52353 -0.60574 +H 2.45195 1.91670 0.53803 +H 4.60884 0.13436 0.47511 +H 4.93671 1.82062 -2.11160 +H 6.17054 0.69954 -1.38346 +H 4.92098 3.19379 -0.01172 +H 7.21997 2.46983 0.64665 + +15 +-1430.06 +N 0.86256 1.95859 -0.51681 +N 2.11834 1.69549 -0.93979 +C 2.94287 1.46459 0.03397 +C 4.43490 1.15458 -0.25100 +C 5.26990 2.22149 -0.96768 +C 6.18529 2.14519 0.24654 +O 5.28402 1.24874 0.93156 +H 0.29839 2.28151 -1.30808 +H 0.39633 1.10565 -0.19584 +H 2.63583 1.48842 1.09443 +H 4.54863 0.15758 -0.69698 +H 4.77937 3.18977 -1.10340 +H 5.72046 1.89997 -1.91034 +H 7.15760 1.67688 0.07176 +H 6.31464 3.08351 0.79194 + +15 +-1428.52 +N 0.77614 1.74535 -0.27812 +N 2.06626 1.70301 -0.67796 +C 2.86841 1.29181 0.25055 +C 4.37955 1.18580 -0.00468 +C 5.06544 2.28580 -0.82035 +O 6.09573 2.44241 0.18797 +C 5.31964 1.64527 1.11309 +H 0.17801 1.91846 -1.09125 +H 0.60903 2.54622 0.33755 +H 2.51285 1.00904 1.25914 +H 4.64014 0.18316 -0.36920 +H 4.50506 3.21624 -0.95499 +H 5.48125 1.96327 -1.77905 +H 5.91922 0.85500 1.57324 +H 4.87284 2.27072 1.89275 + +15 +-1430.95 +N 1.01266 0.88038 1.06515 +N 2.34492 0.66467 0.98701 +C 2.90517 1.31268 0.01458 +C 4.38282 1.19515 -0.23745 +C 5.06412 2.51486 -0.08682 +C 6.15550 2.94550 -1.03151 +O 4.81315 3.43939 -1.15351 +H 0.64492 0.43322 1.90874 +H 0.51903 0.43172 0.28930 +H 2.33494 1.96970 -0.66862 +H 4.51070 0.80037 -1.25126 +H 4.81976 0.47429 0.46188 +H 5.06389 2.89241 0.92778 +H 6.50246 2.25573 -1.79085 +H 6.90771 3.63623 -0.67057 + +17 +-1580.27 +N 0.91441 1.05545 -1.09525 +N 2.25718 1.04712 -1.22822 +C 2.87629 1.05155 -0.08953 +C 4.37699 1.11942 -0.06448 +C 4.85807 2.56639 0.04252 +C 4.60601 3.38677 -1.22290 +O 3.24194 3.76526 -1.33641 +H 0.48039 1.27634 -1.99689 +H 0.56678 0.11742 -0.87384 +H 2.35043 1.08686 0.88265 +H 4.78288 0.64420 -0.96437 +H 4.71858 0.54843 0.80541 +H 5.93717 2.55006 0.23365 +H 4.37251 3.05252 0.89687 +H 4.90704 2.84830 -2.12763 +H 5.18951 4.31186 -1.17572 +H 2.72240 2.95961 -1.54459 + +14 +-1557.4 +C 1.02791 -0.02089 0.07269 +C 2.52277 0.04382 -0.01273 +C 3.18212 1.26682 -0.09364 +C 4.57088 1.27762 -0.18835 +C 5.26083 0.07084 -0.20729 +C 4.52822 -1.09986 -0.13035 +N 3.18134 -1.14015 -0.03527 +H 0.59086 0.96322 0.26930 +H 0.72839 -0.69040 0.88511 +H 0.61912 -0.40028 -0.86892 +H 2.62896 2.20121 -0.08147 +H 5.10904 2.21815 -0.24825 +H 6.34184 0.04478 -0.28172 +H 5.01885 -2.06911 -0.14450 + +15 +-1443.77 +N 0.69012 1.47614 0.09790 +N 1.90610 0.91778 0.29421 +C 2.88430 1.73949 0.07633 +C 4.28739 1.31127 0.24337 +C 5.28653 2.17443 0.01369 +C 6.72955 1.82711 0.16011 +O 7.36368 2.03598 -1.09009 +H -0.02347 0.74296 0.12714 +H 0.44999 2.10198 0.87128 +H 2.72059 2.78533 -0.24379 +H 4.44798 0.28447 0.55193 +H 5.07740 3.19642 -0.29269 +H 6.88768 0.78831 0.46677 +H 7.20063 2.48043 0.90024 +H 6.92578 1.45063 -1.73184 + +15 +-1440.44 +N 0.94666 1.23555 0.32947 +N 2.23288 1.63559 0.20751 +C 3.05451 0.64556 0.04438 +C 4.52043 0.83750 -0.11646 +C 5.26705 -0.26701 -0.27757 +C 5.01075 2.25495 -0.09291 +O 6.43585 2.31924 -0.13323 +H 0.33267 2.00447 0.04400 +H 0.71654 1.10203 1.31840 +H 2.69606 -0.40136 0.01241 +H 4.83824 -1.26448 -0.29247 +H 6.34103 -0.20063 -0.42647 +H 4.68178 2.77239 0.81475 +H 4.63043 2.80277 -0.96101 +H 6.74954 1.97499 0.72009 + +13 +-1282.81 +N 1.05491 0.04013 -0.05648 +N 2.40849 -0.00662 -0.01306 +C 2.95710 1.15993 -0.03633 +C 4.39041 1.10056 0.00000 +C 5.58057 1.10056 0.00000 +C 7.02457 1.10056 0.00000 +O 7.50882 2.43426 -0.06492 +H 0.69256 -0.90875 -0.18210 +H 0.67107 0.34730 0.84006 +H 2.44188 2.13103 -0.09012 +H 7.42658 0.54871 -0.85446 +H 7.42100 0.64275 0.91143 +H 7.11074 2.83782 -0.85449 + +15 +-1456.32 +N 0.94687 0.23763 -0.84127 +N 1.70036 -0.32450 0.22557 +C 2.66702 -1.37112 -0.07506 +C 1.97455 -2.70106 -0.04383 +C 2.29353 -3.71226 0.77561 +C 1.45357 0.11534 1.51730 +O 0.65263 0.99420 1.82225 +H 0.98379 1.25598 -0.71694 +H -0.03653 0.01887 -0.65031 +H 3.47503 -1.32693 0.66382 +H 3.09861 -1.18893 -1.06499 +H 1.16718 -2.83653 -0.76101 +H 3.09673 -3.63412 1.50167 +H 1.75062 -4.65229 0.73064 +H 2.06489 -0.40904 2.27016 + +13 +-1298.52 +N 1.31246 0.02377 0.01729 +N 2.68322 0.40250 0.01559 +C 3.74436 -0.60075 -0.07811 +C 3.44417 -1.82243 0.68524 +C 3.20349 -2.82233 1.30716 +C 2.98876 1.73692 -0.21488 +O 4.10993 2.19045 -0.41239 +H 1.11204 -0.38636 0.93408 +H 1.18950 -0.74014 -0.65240 +H 4.68371 -0.16184 0.27675 +H 3.87732 -0.83410 -1.14064 +H 2.99528 -3.70854 1.86128 +H 2.09326 2.38135 -0.20039 + +15 +-1437.64 +N 1.23082 -0.00825 0.60097 +N 2.55064 0.16761 0.35014 +C 2.92552 1.36883 -0.00933 +C 1.96957 2.56111 -0.12197 +O 1.31210 2.79611 1.11275 +C 4.36214 1.64966 -0.30455 +C 5.16479 0.70214 -0.80268 +H 0.75864 -0.30701 -0.25966 +H 1.12650 -0.82710 1.21098 +H 1.22108 2.35346 -0.89345 +H 2.50766 3.47008 -0.40447 +H 1.02585 1.90035 1.39446 +H 4.72066 2.65484 -0.11459 +H 4.80746 -0.30567 -0.99478 +H 6.20686 0.91380 -1.01755 + +13 +-1279.05 +N 1.00884 0.11497 0.49860 +N 2.36376 0.09053 0.39221 +C 2.93179 1.22057 0.09168 +C 2.27924 2.56400 -0.15140 +O 1.37558 2.91375 0.88667 +C 4.36087 1.08107 -0.03317 +C 5.55246 0.96703 -0.13761 +H 0.59953 -0.24019 -0.37405 +H 0.73102 -0.60793 1.17403 +H 1.72738 2.52268 -1.09572 +H 3.03697 3.34912 -0.22676 +H 0.88992 2.08159 1.07264 +H 6.60845 0.85618 -0.22390 + +15 +-1436.72 +N 0.84555 1.04970 -0.64343 +N 2.16326 0.95246 -0.93435 +C 2.92403 1.17824 0.09478 +C 4.44298 1.14053 -0.03407 +O 4.84011 0.29028 -1.09689 +C 4.93895 2.54519 -0.24855 +C 5.62020 2.99797 -1.31098 +H 0.30053 0.65391 -1.41546 +H 0.55413 2.03120 -0.60792 +H 2.51872 1.43076 1.09278 +H 4.85728 0.74131 0.89677 +H 4.12699 0.36765 -1.76121 +H 4.72065 3.24934 0.55217 +H 5.88399 2.34608 -2.13912 +H 5.93893 4.03364 -1.37122 + +13 +-1277.77 +N 0.88641 0.90563 -0.67358 +N 2.21026 0.86813 -0.94889 +C 2.94864 1.07656 0.10104 +C 4.46641 1.10056 0.00000 +O 4.91143 0.43610 -1.17300 +C 4.94842 2.46173 0.00000 +C 5.34571 3.58363 0.00000 +H 0.36772 0.48893 -1.45301 +H 0.55178 1.87329 -0.64188 +H 2.51693 1.27628 1.09936 +H 4.85993 0.55286 0.86211 +H 4.23035 0.62802 -1.84665 +H 5.70999 4.58526 -0.00897 + +15 +-1433.77 +N 1.49411 -2.49758 0.85281 +N 2.17312 -1.35545 1.10321 +C 2.37647 -0.63841 0.04127 +C 3.13012 0.66254 0.11609 +O 2.27940 1.65774 -0.44513 +C 2.75666 2.93742 -0.46952 +C 3.93363 3.40714 -0.03943 +H 1.43540 -3.05028 1.71254 +H 0.52223 -2.30047 0.59883 +H 2.03713 -0.95636 -0.96210 +H 4.03965 0.55637 -0.48513 +H 3.37072 0.88897 1.16049 +H 2.01040 3.58887 -0.91249 +H 4.69585 2.78242 0.40883 +H 4.15826 4.46589 -0.12981 + +20 +-1935.64 +C 0.97152 0.06501 0.11543 +C 2.49347 0.02232 -0.04151 +C 2.99452 -1.33786 -0.54649 +C 2.70044 -1.55784 -2.02868 +C 3.19485 -0.37432 -2.85247 +C 2.66352 0.94656 -2.30293 +N 2.98382 1.12553 -0.88303 +H 0.64808 1.03817 0.50338 +H 0.64158 -0.69866 0.82885 +H 0.44193 -0.11387 -0.82548 +H 2.91175 0.17693 0.96048 +H 2.55259 -2.15054 0.04203 +H 4.08047 -1.39627 -0.39307 +H 3.18432 -2.47966 -2.37182 +H 1.62275 -1.69007 -2.18058 +H 4.29175 -0.35957 -2.84628 +H 2.88336 -0.49391 -3.89563 +H 3.10794 1.77535 -2.86558 +H 1.58159 1.01979 -2.46123 +H 3.99962 1.17228 -0.78952 + +15 +-1432.72 +N 4.99470 -0.50378 -2.75500 +N 5.17435 0.57449 -1.95346 +C 4.11701 1.30974 -1.85230 +O 4.05868 2.45037 -1.12004 +C 5.25218 2.86320 -0.42673 +C 6.14006 3.83263 -1.15566 +C 5.28773 4.30912 -0.01664 +H 5.65414 -1.23549 -2.47308 +H 5.29432 -0.27501 -3.70812 +H 3.14600 1.11537 -2.33692 +H 5.72148 2.15026 0.24624 +H 5.85909 4.12075 -2.16178 +H 7.20840 3.74620 -0.99857 +H 5.77863 4.55791 0.91657 +H 4.42738 4.92594 -0.24770 + +15 +-1455.16 +N 2.06695 -0.36019 -1.49584 +N 1.95874 0.57671 -0.45063 +C 0.82846 0.55290 0.35933 +O -0.14923 -0.16797 0.19051 +C 3.12642 1.34586 -0.14547 +C 3.82744 2.17128 -1.19515 +C 3.08244 2.85186 -0.08716 +H 1.58727 0.04573 -2.30183 +H 1.47396 -1.15718 -1.23603 +H 0.90026 1.26564 1.19755 +H 3.76745 0.84514 0.57660 +H 3.40286 2.20484 -2.19152 +H 4.91063 2.19102 -1.17525 +H 3.66162 3.34556 0.68436 +H 2.15904 3.35792 -0.34349 + +15 +-1467.11 +N 0.84699 1.76056 -0.04334 +N 2.23653 1.86210 0.18112 +C 3.08715 0.88289 -0.30416 +O 2.71411 -0.09778 -0.93869 +C 4.52833 1.13075 -0.01782 +C 5.56460 0.06523 -0.29046 +C 5.49802 1.28279 -1.16642 +H 0.55339 0.84083 0.30734 +H 0.71295 1.66808 -1.05750 +H 2.60001 2.67894 0.66545 +H 4.71557 1.74979 0.85451 +H 5.23635 -0.87981 -0.71016 +H 6.39534 -0.02304 0.39910 +H 6.28610 2.02020 -1.07403 +H 5.12600 1.15247 -2.17748 + +15 +-1437.43 +N 1.40026 1.54193 0.80122 +N 2.66234 1.87605 0.44323 +C 3.52113 0.93442 0.65057 +O 4.83849 1.03676 0.36236 +C 5.25988 2.29538 -0.17481 +C 6.73667 2.28431 -0.46278 +C 7.58495 1.26192 -0.28076 +H 0.80114 2.36930 0.73948 +H 0.99496 0.87507 0.13894 +H 3.29704 -0.05746 1.07818 +H 5.05017 3.09189 0.54896 +H 4.72375 2.49629 -1.11007 +H 7.13329 3.21719 -0.85835 +H 7.25126 0.30604 0.10954 +H 8.63691 1.36291 -0.52332 + +13 +-1278.25 +N 0.88569 2.36017 -0.12771 +N 2.23583 2.45983 -0.12522 +C 2.82613 1.32010 0.01607 +O 4.16951 1.16795 0.04210 +C 4.92891 2.37674 -0.08456 +C 6.35782 2.05055 0.00868 +C 7.52648 1.78529 0.08830 +H 0.48256 3.27389 0.09994 +H 0.54714 2.17513 -1.07699 +H 2.32510 0.34457 0.13037 +H 4.65745 3.07187 0.71797 +H 4.71918 2.83969 -1.05664 +H 8.56213 1.54518 0.16156 + +15 +-1466.53 +N 0.96681 1.97077 -1.37207 +N 2.34147 1.65764 -1.30247 +C 2.98110 1.66731 -0.06788 +O 2.39640 1.88412 0.99242 +C 4.47887 1.41573 -0.15177 +C 5.20784 2.72576 -0.20729 +C 6.00315 3.10750 -1.21529 +H 0.80531 2.75697 -0.72927 +H 0.45903 1.20197 -0.92112 +H 2.89136 1.67975 -2.15952 +H 4.70225 0.78531 -1.02021 +H 4.78309 0.85409 0.73853 +H 5.06810 3.39563 0.64043 +H 6.18324 2.47653 -2.08011 +H 6.50257 4.07197 -1.18955 + +13 +-1309.47 +N 1.59846 -0.84576 -0.64557 +N 2.81834 -0.31766 -0.16967 +C 3.24544 0.93051 -0.61237 +O 2.64806 1.57098 -1.47719 +C 4.55229 1.39882 0.00028 +C 4.49587 1.47731 1.46908 +C 4.45614 1.54622 2.66693 +H 1.71684 -1.02332 -1.64916 +H 0.91255 -0.08031 -0.62950 +H 3.26661 -0.76119 0.63097 +H 4.78938 2.38506 -0.41390 +H 5.34383 0.71165 -0.31855 +H 4.42038 1.61711 3.73070 + +11 +-1161.48 +O -1.15843 0.70835 0.73001 +C -1.06298 -0.41845 -0.15631 +C -0.12709 -1.46449 0.25633 +N 1.15674 -1.29486 0.26459 +N 1.73472 -0.05558 -0.06673 +C 1.00570 0.96366 -0.39289 +C -0.45117 0.89285 -0.50703 +H -1.95809 -0.73052 -0.67616 +H -0.54494 -2.43986 0.55052 +H 1.49168 1.92578 -0.61723 +H -0.91893 1.49749 -1.27170 + +11 +-1163.8 +O 0.89637 -1.26099 -0.00308 +C -0.46556 -1.51517 0.00009 +C -1.46897 -0.64733 0.00158 +C -1.30153 0.80615 -0.00241 +N -0.27518 1.57644 -0.00291 +N 1.03719 1.16445 0.00112 +C 1.48711 -0.04171 -0.00069 +H -0.62072 -2.58786 0.00162 +H -2.49425 -1.00098 0.00435 +H -2.26945 1.33854 -0.00572 +H 2.57764 -0.19854 0.00144 + +11 +-1165.21 +O 0.62658 -1.02383 -0.73831 +C -0.44434 -1.35187 0.03531 +N -1.39573 -0.56246 0.41366 +C -1.36208 0.74562 0.00942 +C -0.29281 1.52984 -0.15053 +C 1.05635 1.01560 0.14261 +N 1.52580 -0.17356 -0.05275 +H -0.44809 -2.43004 0.25499 +H -2.34594 1.18545 -0.14534 +H -0.38348 2.57428 -0.41706 +H 1.73823 1.76480 0.58028 + +20 +-1933.84 +C 0.99829 -0.01107 0.05293 +C 2.52613 0.01588 0.00982 +C 3.00060 0.08544 -1.44894 +C 3.08801 1.16101 0.85000 +C 4.47089 0.67310 1.23499 +C 4.31680 -0.83507 1.33455 +N 3.05514 -1.18505 0.67434 +H 0.62511 -0.09469 1.08123 +H 0.59649 -0.86060 -0.51254 +H 0.57826 0.90615 -0.37570 +H 4.09318 0.07046 -1.53228 +H 2.64734 1.00638 -1.92864 +H 2.61617 -0.75996 -2.03248 +H 2.49382 1.31447 1.76008 +H 3.12765 2.11384 0.31134 +H 5.19249 0.92729 0.44966 +H 4.81886 1.12071 2.17032 +H 5.16565 -1.34678 0.87016 +H 4.26696 -1.15088 2.38263 +H 3.19393 -1.94638 0.01141 + +16 +-1585.49 +O 1.59493 -0.28344 -0.82900 +C 2.78444 0.04095 -0.11011 +C 3.53294 -1.07306 0.55600 +C 4.08520 -0.44336 -0.68599 +N 5.07040 0.66284 -0.63992 +C 4.26314 1.88622 -0.45563 +C 2.98330 1.46988 0.28154 +H 0.80267 -0.14005 -0.28424 +H 3.13305 -2.07669 0.46824 +H 4.02414 -0.87999 1.50122 +H 4.05102 -1.00798 -1.61162 +H 5.67918 0.54245 0.16876 +H 4.81572 2.66323 0.08165 +H 4.00606 2.28045 -1.44582 +H 3.12007 1.54737 1.36677 +H 2.13886 2.10406 -0.00707 + +16 +-1573.44 +O 1.00808 -0.07795 -0.09549 +C 2.42737 0.06891 -0.03150 +C 3.35120 -0.58604 -1.07929 +N 4.42243 -0.34451 -0.00102 +C 3.28839 -0.75255 0.95142 +C 4.43899 1.14210 0.11896 +C 2.94937 1.48253 0.09284 +H 0.67830 0.24443 0.76048 +H 3.50895 -0.04513 -2.01902 +H 3.16354 -1.64177 -1.31262 +H 3.09152 -1.83123 0.99835 +H 3.38212 -0.37168 1.97453 +H 4.91562 1.45627 1.05406 +H 4.97901 1.59891 -0.71748 +H 2.68213 2.10351 -0.76770 +H 2.62139 1.96888 1.01678 + +16 +-1583.54 +O 1.68337 -0.24028 -0.88944 +C 2.83883 0.06473 -0.10010 +C 3.54195 -1.09046 0.55334 +C 4.14051 -0.40027 -0.64360 +C 5.11236 0.72647 -0.51058 +N 4.25517 1.90684 -0.34741 +C 3.02831 1.48766 0.34115 +H 0.87241 0.10615 -0.48151 +H 3.13142 -2.08252 0.40648 +H 3.99899 -0.93770 1.52353 +H 4.15193 -0.88696 -1.60752 +H 5.75454 0.58839 0.36684 +H 5.74272 0.83050 -1.39868 +H 4.73610 2.63352 0.17484 +H 3.15616 1.54023 1.42805 +H 2.19057 2.12851 0.05178 + +16 +-1582.13 +O 1.02851 -0.10144 -0.09321 +C 2.44411 0.05292 -0.03180 +C 3.35577 -0.58912 -1.10433 +C 4.41984 -0.30564 0.01012 +C 3.28380 -0.75400 0.98857 +N 4.43249 1.17739 0.12149 +C 2.98689 1.46541 0.09359 +H 0.69838 0.19826 0.77071 +H 3.47824 -0.04789 -2.04812 +H 3.16513 -1.64515 -1.32872 +H 5.37435 -0.82772 -0.00094 +H 3.08324 -1.83116 1.03204 +H 3.33627 -0.36667 2.01144 +H 4.83582 1.52397 0.99227 +H 2.72924 2.09234 -0.76492 +H 2.65868 1.95490 1.01662 + +16 +-1582.09 +O 1.08509 0.09763 0.29247 +C 2.52537 0.04495 0.15445 +C 3.10071 -0.92509 -0.93485 +C 4.61531 -0.75675 -0.89974 +C 4.67370 0.76708 -0.84052 +C 3.17674 1.05098 -0.85679 +N 2.57934 0.12470 -1.92354 +H 0.79657 0.16079 -0.63990 +H 2.99419 -0.01377 1.14202 +H 2.67158 -1.92267 -1.02328 +H 5.06484 -1.22079 -0.01624 +H 5.10066 -1.15246 -1.79751 +H 5.18881 1.19372 -1.70682 +H 5.15400 1.12604 0.07488 +H 2.82307 2.08193 -0.86560 +H 3.07243 0.14022 -2.81709 + +14 +-1446.35 +O 1.03430 0.01322 0.17471 +C 2.23001 0.01033 0.03904 +C 3.44902 -1.01833 0.00327 +C 4.22799 -0.81659 1.30362 +C 4.25512 0.72486 1.34419 +C 3.46529 1.02124 0.06899 +N 3.99813 0.02906 -0.94914 +H 3.27877 -2.00923 -0.41062 +H 3.70193 -1.23423 2.16785 +H 5.23611 -1.23997 1.25739 +H 5.27825 1.11155 1.29595 +H 3.76449 1.11789 2.23971 +H 3.30955 2.03899 -0.28052 +H 5.01305 0.02513 -1.05027 + +16 +-1582.51 +O 0.78329 0.10082 -0.06646 +C 2.17790 0.01787 0.27695 +C 3.04234 -0.87396 -0.57686 +C 2.56343 -1.43253 -1.88189 +C 2.72574 -0.27390 -2.87875 +N 2.64082 0.97092 -2.09040 +C 3.11705 0.61641 -0.73410 +H 0.70044 0.56848 -0.92102 +H 2.43975 0.10729 1.32551 +H 3.87625 -1.39712 -0.13452 +H 3.15836 -2.29803 -2.19042 +H 1.51573 -1.74394 -1.80925 +H 3.71670 -0.33342 -3.34483 +H 1.97182 -0.30444 -3.67019 +H 3.22875 1.68452 -2.52120 +H 3.99883 1.13172 -0.36814 + +16 +-1577.48 +O 1.01838 -0.02183 0.07573 +C 2.45927 0.00115 -0.00382 +C 3.10672 1.02894 -0.97964 +C 2.70028 0.03446 -2.10472 +C 3.14809 -0.99203 -1.01367 +N 4.60098 -0.71477 -0.86983 +C 4.58972 0.75387 -0.81826 +H 0.78244 0.78560 0.56322 +H 2.87379 -0.00910 1.01183 +H 2.72956 2.04897 -1.01186 +H 3.28430 0.06455 -3.03082 +H 1.63782 0.01810 -2.37370 +H 2.82413 -2.02885 -1.07975 +H 5.01041 -1.08982 -0.01428 +H 5.18175 1.17839 -1.63487 +H 4.97442 1.12709 0.13679 + +14 +-1444.57 +O 1.02807 0.06918 -0.04105 +C 2.22843 0.03700 0.01905 +C 3.47350 1.05964 0.06778 +C 4.07491 0.03302 -0.96562 +C 3.46151 -1.03791 0.03750 +N 4.25180 -0.78572 1.27532 +C 4.22460 0.69416 1.33779 +H 3.32300 2.08861 -0.24426 +H 5.16494 0.03203 -1.07588 +H 3.63111 0.05186 -1.96908 +H 3.31254 -2.05837 -0.30233 +H 3.81579 -1.16403 2.11763 +H 5.24274 1.09550 1.34376 +H 3.69502 1.04069 2.23122 + +16 +-1579.98 +O 0.73862 0.01271 -0.02389 +C 2.15083 0.03348 0.21127 +C 2.99709 -0.83846 -0.67332 +C 2.51489 -1.42900 -1.95754 +N 2.78815 -0.36448 -2.94356 +C 2.56592 0.91656 -2.24839 +C 3.02283 0.64057 -0.85338 +H 0.32379 0.85125 0.24064 +H 2.47749 0.14284 1.24174 +H 3.86616 -1.33027 -0.26115 +H 3.06168 -2.33983 -2.21936 +H 1.44571 -1.66245 -1.93094 +H 3.77823 -0.41748 -3.18029 +H 3.15047 1.71252 -2.71953 +H 1.50796 1.19570 -2.28655 +H 3.91448 1.18055 -0.56850 + +18 +-1792.38 +C 0.99494 0.14409 -0.20562 +C 2.46759 -0.00675 0.18193 +C 3.06975 -1.34290 -0.32561 +C 3.91124 -1.22478 -1.55773 +C 4.15226 -0.04355 -2.13973 +C 3.61561 1.24888 -1.59430 +N 3.24583 1.19253 -0.18521 +H 0.57448 1.06380 0.22070 +H 0.41109 -0.68995 0.20161 +H 0.84603 0.16548 -1.28825 +H 2.47575 -0.05304 1.27689 +H 2.27536 -2.07092 -0.51105 +H 3.70941 -1.76165 0.46661 +H 4.32642 -2.13781 -1.98444 +H 4.74754 0.00617 -3.04074 +H 4.39508 2.01514 -1.70471 +H 2.77188 1.57798 -2.21223 +H 4.10891 1.18296 0.35596 + +23 +-2190.06 +C 2.63511 -0.82926 -1.19784 +C 2.25705 0.09968 -0.05013 +C 2.92057 1.50370 -0.07125 +C 2.46828 2.28350 -1.32389 +C 2.42633 2.28190 1.16639 +C 4.47231 1.44223 -0.07906 +C 5.11298 0.71849 1.09916 +H 2.10321 -1.78102 -1.09293 +H 3.70560 -1.05152 -1.20296 +H 2.36023 -0.40674 -2.16796 +H 2.49020 -0.40815 0.89375 +H 1.16522 0.21904 -0.05977 +H 2.85734 1.83446 -2.24385 +H 2.82648 3.31935 -1.29296 +H 1.37600 2.31351 -1.40004 +H 2.64722 1.74813 2.09671 +H 1.34096 2.43197 1.12919 +H 2.89518 3.27064 1.22659 +H 4.87205 2.46524 -0.10265 +H 4.82035 0.96827 -1.00515 +H 4.88711 1.21376 2.04699 +H 6.20188 0.71639 0.98295 +H 4.78776 -0.32345 1.16174 + +12 +-1298.68 +O 0.93736 -0.17457 -0.35774 +C 2.08620 0.08609 -0.11617 +C 3.39623 -0.57121 0.54988 +N 3.49627 0.82368 1.16765 +C 3.13977 1.29712 -0.24059 +C 4.25185 0.72847 -1.03813 +C 4.42080 -0.49797 -0.51908 +H 3.32686 -1.42134 1.21948 +H 2.77813 1.02096 1.86709 +H 2.81137 2.32317 -0.36611 +H 4.79895 1.20209 -1.83665 +H 5.13687 -1.25361 -0.79691 + +14 +-1417.61 +O 0.84078 -0.25717 -0.14844 +C 2.18807 0.16438 0.17113 +C 3.39548 -0.65532 -0.46582 +N 4.19842 0.63557 -0.20722 +C 2.89885 1.22532 -0.78272 +C 2.89978 0.66536 -2.15606 +C 3.23768 -0.61267 -1.94126 +H 0.29921 0.54109 -0.03237 +H 2.27044 0.36935 1.24677 +H 3.76230 -1.56462 0.00811 +H 4.35837 0.83760 0.77821 +H 2.73919 2.29324 -0.64064 +H 2.68682 1.16452 -3.08521 +H 3.36503 -1.41299 -2.64913 + +13 +-1322.1 +O 1.36759 0.12648 1.16978 +C 2.60046 0.05469 0.42599 +C 2.65540 0.83349 -0.85771 +N 3.95121 1.17263 -1.46735 +C 4.46092 -0.04707 -1.84060 +N 3.77708 -1.12197 -1.56801 +C 2.56428 -0.69253 -0.88484 +H 0.60909 0.38204 0.61885 +H 3.51126 -0.03116 1.01016 +H 1.80473 1.40161 -1.20533 +H 4.04875 1.92844 -2.13500 +H 5.40835 -0.02690 -2.40028 +H 1.65494 -1.22904 -1.11641 + +13 +-1309.33 +O 1.07391 -0.00043 0.83348 +C 2.42311 -0.01161 0.34884 +C 2.67231 0.74725 -0.92630 +N 4.03418 1.15371 -1.30920 +N 4.69425 0.00020 -1.68876 +C 3.97575 -1.05340 -1.45460 +C 2.63642 -0.74694 -0.94135 +H 0.89988 0.81912 1.33535 +H 3.22475 -0.04874 1.08138 +H 1.84739 1.29685 -1.36373 +H 4.06347 1.83910 -2.06414 +H 4.30021 -2.08387 -1.64683 +H 1.79687 -1.23322 -1.41824 + +12 +-1223.24 +O 1.09764 0.02629 0.81812 +C 2.44149 0.00763 0.30802 +C 2.66728 0.73789 -0.98415 +O 4.02336 1.11924 -1.31878 +N 4.73246 -0.08376 -1.64040 +C 3.96609 -1.10436 -1.44457 +C 2.62941 -0.75610 -0.97368 +H 0.95580 0.79548 1.39800 +H 3.25335 -0.00571 1.02836 +H 1.84863 1.27823 -1.43980 +H 4.26316 -2.14984 -1.61200 +H 1.78194 -1.24884 -1.42662 + +16 +-1564.48 +O 0.99757 0.01990 -0.09588 +C 2.42313 -0.05725 0.04186 +C 3.12880 -0.80245 -1.04458 +C 3.22905 0.70404 -0.98559 +C 4.52043 1.42738 -0.62034 +C 5.86556 1.04757 -1.19580 +N 5.17359 2.24015 -1.65195 +H 0.66256 0.87992 0.21061 +H 2.82647 -0.14553 1.04626 +H 2.53057 -1.23699 -1.83754 +H 3.99523 -1.39145 -0.77128 +H 2.63857 1.23020 -1.73779 +H 4.53015 1.87346 0.37206 +H 5.91357 0.22807 -1.90253 +H 6.74944 1.19385 -0.58821 +H 5.58044 3.08234 -1.24272 + +16 +-1568.38 +O 0.94326 -0.07854 -0.75308 +C 2.27130 -0.00821 -0.19527 +C 3.32748 -0.65255 -1.05475 +C 3.22791 0.84272 -0.98747 +C 2.29746 -0.06843 1.33589 +C 1.48929 0.87095 2.19862 +N 1.08010 -0.51687 2.03430 +H 0.33779 -0.39902 -0.05497 +H 3.00497 -1.14335 -1.96563 +H 4.16732 -1.12992 -0.56581 +H 3.99892 1.38087 -0.45063 +H 2.83723 1.36668 -1.85185 +H 3.23203 -0.41867 1.76982 +H 0.87456 1.61485 1.70607 +H 1.88312 1.15564 3.16589 +H 1.33166 -1.07371 2.85370 + +14 +-1453.21 +O 1.23542 -0.20360 0.07434 +C 2.66088 -0.15869 -0.05478 +C 3.18606 -0.55522 -1.40385 +C 3.19262 0.89552 -0.98997 +C 4.47415 1.59791 -0.65502 +C 4.93348 2.18473 -1.89186 +N 5.29961 2.65248 -2.87775 +H 0.92625 0.32110 0.83298 +H 3.25476 -0.44640 0.80710 +H 2.46911 -0.86525 -2.15669 +H 4.12311 -1.09844 -1.44219 +H 2.45815 1.55554 -1.44391 +H 5.21868 0.90702 -0.24540 +H 4.28391 2.36957 0.09791 + +16 +-1558.91 +O 1.03999 0.31604 -0.39335 +C 2.41228 0.06286 -0.05196 +C 3.10663 -0.95863 -0.89736 +C 3.43819 0.50108 -1.07049 +N 4.73485 1.00279 -0.58042 +C 5.76068 0.84013 -1.60797 +C 5.17220 2.19042 -1.30756 +H 0.74355 1.15853 -0.00732 +H 2.68703 0.10271 0.99749 +H 2.53519 -1.44377 -1.67898 +H 3.83569 -1.59816 -0.41604 +H 3.03527 0.96871 -1.96794 +H 5.49408 0.34938 -2.53654 +H 6.75717 0.62407 -1.24216 +H 5.77361 2.89086 -0.74097 +H 4.50904 2.64313 -2.03359 + +15 +-1458.63 +O 0.80273 0.24769 -0.40321 +C 2.11963 -0.12099 0.02946 +C 2.93818 -0.87564 -0.97413 +C 3.25798 0.56256 -0.68359 +N 4.48599 0.92283 0.02020 +C 4.54435 2.05446 0.78034 +N 3.58430 2.81504 1.16812 +H 0.32988 0.74288 0.28881 +H 2.25665 -0.38383 1.07415 +H 2.47688 -1.11186 -1.92573 +H 3.60361 -1.64321 -0.59952 +H 3.00257 1.27651 -1.46359 +H 5.36932 0.60034 -0.36420 +H 5.57618 2.29747 1.08634 +H 2.70110 2.45119 0.80381 + +18 +-1790.94 +C 1.02195 -0.01382 -0.00931 +C 2.53824 -0.01940 0.08040 +C 3.08841 1.16458 0.87050 +C 4.43881 0.63983 1.24288 +C 5.55306 1.37172 1.36598 +C 4.35798 -0.85459 1.31600 +N 3.02136 -1.20098 0.80912 +H 0.66237 -0.87293 -0.58630 +H 0.66752 0.89683 -0.50437 +H 0.55778 -0.05792 0.98273 +H 2.96160 -0.01763 -0.93307 +H 2.50083 1.36020 1.77573 +H 3.13379 2.07434 0.26355 +H 6.50920 0.90842 1.58916 +H 5.53399 2.45050 1.24711 +H 5.13468 -1.31966 0.69899 +H 4.45431 -1.20619 2.34885 +H 3.08590 -1.99913 0.18034 + +14 +-1402.25 +O 0.81854 0.31722 -0.49015 +C 2.11206 -0.04325 0.01229 +C 2.92758 -0.91919 -0.88987 +C 3.28824 0.53094 -0.73521 +N 4.47565 0.91737 -0.04988 +C 4.66954 2.15526 0.49364 +O 5.69820 2.48369 1.06832 +H 0.39747 0.99158 0.07089 +H 2.21174 -0.21338 1.07994 +H 2.48201 -1.23435 -1.82666 +H 3.55685 -1.66944 -0.42659 +H 3.06791 1.16729 -1.58983 +H 5.25715 0.27540 0.02728 +H 3.80923 2.83175 0.36829 + +15 +-1426.9 +O 0.49144 0.10188 -0.31864 +C 1.87939 -0.08906 -0.00159 +C 2.63363 -0.99777 -0.92438 +C 2.86446 0.48658 -0.98708 +N 4.14294 1.03388 -0.51043 +N 3.91428 2.32675 -0.19074 +C 4.94907 2.91338 0.31421 +H 0.22251 1.00948 -0.09179 +H 2.16043 -0.09158 1.04667 +H 2.08577 -1.46062 -1.73573 +H 3.40019 -1.62614 -0.48772 +H 2.44929 0.99695 -1.85383 +H 4.84984 0.94477 -1.24529 +H 4.88185 3.97162 0.61083 +H 5.91873 2.41202 0.47727 + +14 +-1345.59 +O 0.22141 0.64967 -0.40016 +C 1.35956 -0.08785 0.07234 +C 2.00680 -0.98774 -0.93677 +C 2.68780 0.28879 -0.52782 +O 3.83873 0.13446 0.32480 +N 3.97785 1.34246 1.01957 +C 5.00793 1.25358 1.78954 +H 0.16867 1.51229 0.04810 +H 1.35375 -0.41536 1.10681 +H 1.57202 -1.03371 -1.92744 +H 2.42188 -1.92387 -0.58561 +H 2.70968 1.08857 -1.26059 +H 5.29310 2.10566 2.42523 +H 5.63774 0.34990 1.85110 + +16 +-1571.69 +O 1.01473 0.05203 -0.06988 +C 2.43085 -0.01459 -0.05411 +C 2.96776 -1.13916 0.83792 +C 3.75066 -0.28369 1.83222 +C 4.50006 0.78766 0.98760 +C 3.01622 1.17237 0.71928 +N 2.81776 0.85911 2.21083 +H 0.67396 -0.85475 -0.13555 +H 2.80466 -0.07548 -1.08109 +H 3.63285 -1.81066 0.28501 +H 2.18128 -1.72594 1.32267 +H 4.28337 -0.76910 2.64998 +H 5.08559 0.43061 0.13574 +H 5.09596 1.51748 1.54847 +H 2.79208 2.18981 0.39929 +H 3.22785 1.55395 2.83469 + +14 +-1438.58 +O 0.98621 -0.14969 -0.01873 +C 2.19841 -0.06029 0.01221 +C 3.18909 -1.20770 0.05942 +C 4.49220 -0.37951 -0.02553 +C 4.32434 0.72825 -1.12916 +C 3.23307 1.15908 -0.08422 +N 4.31891 0.79610 0.95253 +H 3.07032 -1.86014 -0.80829 +H 3.11079 -1.75421 1.00189 +H 5.44306 -0.91120 0.02794 +H 3.96175 0.39434 -2.10506 +H 5.16776 1.41452 -1.26807 +H 2.85843 2.17932 -0.07213 +H 5.10587 1.44710 0.97230 + +14 +-1483.97 +O 1.54669 0.16861 1.30542 +C 2.38851 0.05828 0.43079 +C 2.99474 -1.24153 -0.09571 +C 3.96929 -0.82342 -1.17296 +C 5.19656 -0.00713 -0.86616 +C 3.91652 0.67861 -1.24081 +N 2.97114 1.10547 -0.26742 +H 2.19743 -1.86244 -0.51340 +H 3.50516 -1.76692 0.71569 +H 3.91615 -1.39937 -2.08444 +H 5.53762 0.05708 0.16091 +H 6.00026 -0.00870 -1.59407 +H 3.83235 1.14787 -2.21415 +H 2.71842 2.06447 -0.07494 + +16 +-1583.85 +O 1.27436 0.10461 0.68447 +C 2.61682 0.04319 0.19360 +C 2.84986 -1.30831 -0.47243 +C 2.43729 -1.05921 -1.89248 +C 3.36033 -0.38222 -2.86306 +N 2.33308 0.39212 -2.16946 +C 2.81543 1.06155 -0.93548 +H 0.69697 0.13198 -0.10254 +H 3.28983 0.21131 1.03888 +H 2.25002 -2.10422 -0.01974 +H 3.90797 -1.59042 -0.43572 +H 1.62427 -1.67310 -2.25229 +H 4.39935 -0.22785 -2.59754 +H 3.18825 -0.54305 -3.92124 +H 3.86886 1.35219 -1.02897 +H 2.22349 1.96666 -0.76377 + +14 +-1458.68 +O 1.67472 0.10502 1.38679 +C 2.44984 -0.01284 0.44629 +C 2.95528 -1.32958 -0.07304 +C 3.89278 -0.91812 -1.16084 +C 5.11162 -0.08335 -0.86356 +N 3.89569 0.53856 -1.38796 +C 3.03431 1.14382 -0.34303 +H 2.11865 -1.90907 -0.47117 +H 3.47335 -1.87828 0.71722 +H 3.88989 -1.55577 -2.03434 +H 5.39447 0.11336 0.16387 +H 5.94407 -0.13714 -1.55633 +H 3.60498 1.80429 0.31647 +H 2.21907 1.69425 -0.81997 + +13 +-1331.18 +O 1.62939 0.23500 1.27071 +C 2.43996 0.01803 0.38655 +C 2.98994 -1.31773 -0.02437 +C 3.91045 -0.96208 -1.14953 +C 5.08673 -0.04135 -0.93290 +N 3.83122 0.47119 -1.47308 +N 3.04935 0.96503 -0.42170 +H 2.17406 -1.95974 -0.36649 +H 3.52785 -1.78090 0.80635 +H 3.91933 -1.65486 -1.97804 +H 5.37593 0.24323 0.07213 +H 5.90850 -0.09528 -1.63745 +H 2.75819 1.93477 -0.38711 + +16 +-1587.14 +O 1.10620 0.02916 0.39441 +C 2.50339 0.02052 0.10348 +C 2.86149 -1.29840 -0.60005 +C 2.61762 -1.01461 -2.05557 +N 3.61279 -0.35672 -2.88856 +C 2.60411 0.47202 -2.24860 +C 2.84092 1.12208 -0.91535 +H 0.88992 0.89372 0.78387 +H 3.04054 0.14276 1.04879 +H 2.23903 -2.12881 -0.25311 +H 3.91598 -1.55073 -0.43843 +H 1.84547 -1.60673 -2.52633 +H 4.51726 -0.29388 -2.42017 +H 1.82310 0.90924 -2.85405 +H 3.89070 1.42401 -0.82560 +H 2.20532 2.00435 -0.79205 + +20 +-1920.23 +C 1.03483 -0.06583 0.20324 +C 2.53348 0.06118 0.02656 +C 3.24895 1.14858 0.85595 +C 4.30000 0.05344 1.16745 +C 4.68595 -0.06283 2.63589 +C 5.51446 0.02207 0.24173 +N 3.27812 -0.95975 0.79710 +H 0.65902 -0.96535 -0.29660 +H 0.52438 0.79629 -0.23944 +H 0.74668 -0.11875 1.25922 +H 2.81291 0.08396 -1.03492 +H 2.68246 1.50249 1.72619 +H 3.60268 2.01761 0.29270 +H 3.80669 -0.08301 3.28981 +H 5.30350 0.78908 2.94084 +H 5.26086 -0.97667 2.82352 +H 5.23318 0.07212 -0.81563 +H 6.09699 -0.89428 0.38727 +H 6.17298 0.87330 0.44495 +H 3.62086 -1.74504 0.24569 + +14 +-1465.33 +O 1.51452 0.02890 1.27849 +C 2.40505 0.00840 0.43787 +C 3.01397 -1.26220 -0.12992 +C 4.03192 -0.77727 -1.11863 +N 5.21295 -0.03207 -0.69981 +C 4.04567 0.72129 -1.14014 +C 3.03652 1.25214 -0.16613 +H 2.23260 -1.84028 -0.62957 +H 3.47788 -1.84453 0.66960 +H 4.09388 -1.33663 -2.04111 +H 5.32753 -0.01879 0.31573 +H 4.11686 1.25314 -2.07797 +H 3.51096 1.84917 0.61732 +H 2.26513 1.82989 -0.68177 + +12 +-1331.92 +O 1.09631 -0.00366 0.47342 +C 2.26927 -0.01057 0.17140 +C 3.31369 1.09010 -0.06799 +C 4.23419 -0.01269 -0.66231 +C 3.28366 -1.12315 -0.13342 +C 4.37549 0.02803 -2.10366 +N 4.48397 0.06061 -3.25793 +H 3.67990 1.53868 0.86063 +H 2.98431 1.87661 -0.75183 +H 5.21367 -0.04054 -0.16668 +H 2.93367 -1.85874 -0.86223 +H 3.63687 -1.63552 0.76681 + +12 +-1329.63 +O 1.09637 -0.04238 0.35840 +C 2.28726 -0.04638 0.13106 +C 3.32675 1.07284 -0.07251 +C 4.27966 -0.02227 -0.60437 +C 3.36322 -1.13962 -0.02432 +C 2.99614 -2.18162 -0.94777 +N 2.74494 -3.02836 -1.69847 +H 3.63982 1.53729 0.86677 +H 3.04082 1.83745 -0.79704 +H 4.36938 -0.01812 -1.69798 +H 5.28878 0.00740 -0.18098 +H 3.70011 -1.51151 0.95080 + +14 +-1453.71 +O 0.87442 -0.03080 0.14979 +C 2.31579 -0.00574 0.00580 +C 3.04456 1.05927 0.87895 +C 4.10288 -0.00289 1.22627 +C 3.07744 -1.08217 0.83584 +C 2.67239 0.02828 -1.40984 +N 2.98999 0.05567 -2.52667 +H 0.70613 -0.05324 1.10674 +H 2.46169 1.39836 1.74386 +H 3.43007 1.94190 0.35923 +H 4.98367 0.02374 0.57460 +H 4.43389 -0.01879 2.26783 +H 3.48944 -1.93094 0.28124 +H 2.50576 -1.47347 1.68604 + +14 +-1458.51 +O 0.92212 -0.00847 0.10950 +C 2.35486 0.00601 0.01533 +C 3.07127 1.05459 0.89507 +C 4.13767 -0.01312 1.23483 +C 3.09614 -1.08175 0.82389 +C 5.33766 0.02555 0.42062 +N 6.28855 0.05095 -0.24175 +H 0.63523 -0.74625 -0.45677 +H 2.67236 0.05018 -1.03426 +H 2.48550 1.38089 1.76319 +H 3.42382 1.94505 0.36532 +H 4.37990 -0.04573 2.30394 +H 3.46880 -1.92649 0.23625 +H 2.51855 -1.47846 1.66781 + +14 +-1459.71 +O 0.93403 -0.02903 0.04626 +C 2.37426 -0.01960 0.02444 +C 3.04451 1.04160 0.93069 +C 4.13267 -0.00304 1.24121 +C 3.09025 -1.09418 0.89543 +C 3.59295 -2.23546 0.16820 +N 3.99051 -3.14779 -0.42791 +H 0.66871 -0.71142 -0.59605 +H 2.73921 0.03628 -1.01044 +H 2.44335 1.33176 1.80012 +H 3.39498 1.94440 0.42361 +H 4.99213 0.04933 0.56155 +H 4.49848 -0.00568 2.27162 +H 2.49108 -1.38812 1.76856 + +14 +-1463.31 +O 1.83474 0.45771 1.06885 +C 2.70378 0.08646 0.29279 +C 2.85196 -1.33031 -0.21500 +C 4.12780 -1.32752 -1.05713 +C 4.64268 0.07416 -0.99286 +C 3.86318 1.20531 -1.58553 +N 3.74690 0.86699 -0.20584 +H 1.97683 -1.60990 -0.80781 +H 2.95186 -2.00924 0.63753 +H 4.86023 -2.03560 -0.65573 +H 3.91393 -1.61906 -2.09108 +H 5.68387 0.18516 -0.72888 +H 4.35820 2.15294 -1.75341 +H 2.98646 1.01129 -2.18829 + +12 +-1323.21 +O 1.22898 -0.15260 -0.43415 +C 2.41478 0.07527 -0.26945 +C 2.93902 1.36265 0.25392 +C 4.27082 1.27611 0.14060 +C 4.72822 -0.00165 -0.39520 +C 4.42138 -1.26623 0.33793 +N 3.50454 -0.73565 -0.61677 +H 2.32188 2.17050 0.59975 +H 4.95452 2.06730 0.41896 +H 5.38484 -0.00114 -1.25519 +H 4.89213 -2.18525 0.01694 +H 4.08764 -1.23828 1.36685 + +16 +-1588.07 +O 1.20012 0.22907 0.33356 +C 2.57776 0.00351 0.05590 +C 2.79214 -1.45016 -0.38958 +C 2.52411 -1.44233 -1.90335 +C 2.94938 -0.07206 -2.34675 +N 2.03527 1.05686 -2.22655 +C 2.98966 0.81575 -1.14320 +H 0.80702 0.49196 -0.52409 +H 3.16159 0.24203 0.94948 +H 2.14630 -2.16327 0.13109 +H 3.83887 -1.73070 -0.21914 +H 3.09596 -2.22844 -2.40601 +H 1.46018 -1.60430 -2.11139 +H 3.74345 -0.03441 -3.07753 +H 2.34319 1.83764 -2.81043 +H 3.81087 1.49929 -0.99554 + +14 +-1461.17 +O 1.43079 0.32870 0.82677 +C 2.43022 0.00109 0.20760 +C 2.84242 -1.40781 -0.15054 +C 4.10418 -1.26524 -1.01838 +C 4.50855 0.17723 -0.97062 +N 3.67163 1.16424 -1.63823 +C 3.48226 0.95412 -0.20215 +H 2.04033 -1.91678 -0.69107 +H 3.07013 -1.95028 0.77226 +H 4.90277 -1.90965 -0.63572 +H 3.89939 -1.57477 -2.04969 +H 5.56285 0.37774 -0.85828 +H 4.17977 2.03518 -1.80367 +H 3.78694 1.73264 0.48174 + +20 +-1935.54 +C 1.02942 -0.03094 0.00313 +C 2.54662 0.00650 0.05531 +C 3.08703 1.14705 0.90119 +C 4.49624 0.67620 1.19884 +C 4.33163 -0.82955 1.38710 +C 5.53469 -1.61986 0.89183 +N 3.08708 -1.20056 0.69254 +H 0.67968 -0.87356 -0.60349 +H 0.63730 0.88977 -0.44052 +H 0.59307 -0.13340 1.00360 +H 2.94756 0.08439 -0.96356 +H 2.52102 1.26159 1.83396 +H 3.07626 2.10426 0.37110 +H 5.14878 0.90309 0.34651 +H 4.91085 1.16369 2.08624 +H 4.18629 -1.04380 2.45286 +H 5.70720 -1.46214 -0.17775 +H 5.39026 -2.69315 1.05562 +H 6.43954 -1.31678 1.42862 +H 3.24574 -1.92757 -0.00336 + +12 +-1319.41 +O 1.08057 -0.16729 -0.10433 +C 2.27635 0.04198 -0.02212 +C 2.93562 1.36280 -0.15596 +C 4.25450 1.14000 -0.03288 +C 4.64587 -0.25203 0.20493 +N 4.32325 -1.26657 -0.77948 +C 3.31169 -0.99604 0.24480 +H 2.40846 2.28195 -0.33338 +H 4.99559 1.92818 -0.09717 +H 5.38334 -0.47584 0.96514 +H 4.05272 -0.85885 -1.67622 +H 3.14207 -1.73474 1.01460 + +14 +-1445.46 +O 1.03625 0.08201 -0.01387 +C 2.44999 0.00646 -0.03288 +C 2.99984 1.32845 0.43315 +C 3.73037 1.14830 1.54896 +C 3.76292 -0.24305 2.01722 +N 4.36847 -1.27692 1.19361 +C 2.94530 -1.00580 0.98766 +H 0.70805 -0.77975 -0.31884 +H 2.79489 -0.23410 -1.04375 +H 2.82090 2.26866 -0.06378 +H 4.22801 1.94659 2.08419 +H 3.58956 -0.44702 3.06598 +H 4.94373 -0.85225 0.46447 +H 2.23402 -1.74623 1.31968 + +12 +-1365.1 +O 1.04843 -0.08315 0.17242 +C 2.40146 0.01672 0.03735 +C 3.02215 1.25207 -0.05039 +C 4.40730 1.27842 -0.18787 +C 5.11041 0.07876 -0.23165 +C 4.39327 -1.10284 -0.13520 +N 3.05148 -1.15795 -0.00139 +H 0.68270 0.81200 0.18415 +H 2.46107 2.17705 -0.01459 +H 4.93511 2.22555 -0.26034 +H 6.18940 0.06371 -0.33813 +H 4.89349 -2.06618 -0.16386 + +16 +-1632.72 +O 1.32877 0.15926 0.83921 +C 2.38850 0.06044 0.22689 +C 3.06255 -1.27431 -0.01272 +C 3.98868 -1.28304 -1.22081 +C 4.91764 -0.07736 -1.18393 +C 4.08480 1.19306 -1.18468 +N 3.06757 1.18322 -0.15927 +H 2.28662 -2.03592 -0.14614 +H 3.62655 -1.52138 0.89431 +H 4.57362 -2.20917 -1.23368 +H 3.39494 -1.26149 -2.14297 +H 5.54028 -0.11836 -0.28172 +H 5.59030 -0.08687 -2.04832 +H 4.71519 2.07282 -1.02293 +H 3.57288 1.31430 -2.14589 +H 2.55305 2.03826 0.01803 + +14 +-1491.09 +O 0.88944 0.13757 0.02793 +C 2.11700 0.04718 0.02524 +C 2.81747 -1.30385 0.04127 +C 4.31000 -1.22803 0.03030 +C 4.96976 -0.06397 -0.01037 +C 4.30965 1.27004 -0.05080 +N 2.87287 1.18078 0.01909 +H 2.48020 -1.86628 -0.83611 +H 2.49372 -1.83479 0.94314 +H 4.85932 -2.16493 0.05537 +H 6.05690 -0.06963 -0.01915 +H 4.63988 1.88396 0.79279 +H 4.56426 1.79378 -0.97726 +H 2.33263 2.03540 0.00283 + +14 +-1492.35 +O 0.88827 -0.17949 0.01172 +C 2.11512 -0.08684 -0.00305 +C 2.80808 1.25788 -0.05595 +C 4.33489 1.24120 -0.03433 +C 4.96652 -0.11125 -0.01468 +C 4.25262 -1.23633 0.00978 +N 2.89177 -1.21053 0.01841 +H 2.44352 1.84670 0.79407 +H 2.46662 1.76250 -0.96755 +H 4.68633 1.80141 0.84135 +H 4.70900 1.78815 -0.90904 +H 6.05186 -0.16212 -0.01750 +H 4.71938 -2.21735 0.02778 +H 2.37453 -2.08176 0.04487 + +12 +-1244.44 +O 0.91880 -0.09257 -0.05279 +N 2.30765 -0.04445 -0.02034 +C 3.07326 1.08294 -0.01252 +C 4.39280 0.67666 0.01193 +C 4.40196 -0.74375 0.01869 +C 3.09002 -1.16683 -0.00015 +O 2.57073 -2.39084 -0.00369 +H 0.70897 0.84511 0.08009 +H 2.63826 2.07164 -0.02794 +H 5.25702 1.32840 0.02119 +H 5.26742 -1.39288 0.03360 +H 1.59928 -2.28099 -0.02864 + +12 +-1359.29 +O 0.98544 -0.07096 0.09725 +C 2.34309 -0.03081 0.00618 +C 3.03614 1.16913 -0.07753 +C 4.42590 1.13724 -0.16881 +C 5.06118 -0.09639 -0.17230 +N 4.41046 -1.27715 -0.09181 +C 3.06075 -1.21671 -0.00407 +H 0.64478 0.83883 0.08933 +H 2.52108 2.12365 -0.07327 +H 5.00310 2.05257 -0.23598 +H 6.14290 -0.16892 -0.24199 +H 2.55436 -2.17471 0.05976 + +18 +-1740.7 +O 1.10433 0.10794 0.20723 +C 2.52910 0.03671 0.10456 +C 2.92155 -1.33265 -0.45243 +C 2.50142 -1.47724 -1.91632 +C 2.95749 -0.28351 -2.75346 +N 2.49103 0.98371 -2.18148 +C 3.02089 1.16458 -0.81729 +H 0.79721 0.34845 -0.69093 +H 2.93858 0.16360 1.11166 +H 2.45103 -2.13092 0.13350 +H 4.00850 -1.45945 -0.37571 +H 2.92142 -2.40110 -2.32962 +H 1.41017 -1.57222 -1.97748 +H 4.05085 -0.27699 -2.84173 +H 2.55554 -0.38190 -3.76793 +H 2.82026 1.75340 -2.76635 +H 4.11566 1.20608 -0.83354 +H 2.65233 2.12551 -0.44188 + +16 +-1609.65 +O 1.13866 0.06744 0.50490 +C 2.30529 0.01891 0.11062 +C 3.02875 -1.30251 -0.01952 +C 3.99888 -1.27483 -1.19070 +C 4.87334 -0.02517 -1.16374 +N 4.03493 1.16918 -1.22109 +C 3.14752 1.27514 -0.05456 +H 2.29594 -2.10355 -0.16095 +H 3.56353 -1.48403 0.91907 +H 4.62968 -2.17065 -1.16716 +H 3.43599 -1.30555 -2.13272 +H 5.50844 -0.01103 -0.26988 +H 5.53845 -0.03422 -2.03401 +H 4.62367 2.00119 -1.26602 +H 3.72216 1.43557 0.86364 +H 2.47521 2.12640 -0.20086 + +16 +-1685.56 +C 0.96780 -0.02799 -0.00781 +C 2.44692 0.07516 -0.00032 +C 3.27489 1.17880 0.00418 +C 4.61030 0.71216 0.01067 +C 4.57037 -0.66767 0.00998 +C 5.67143 -1.66087 0.01502 +N 3.24847 -1.04060 0.00303 +H 0.50466 0.96387 0.00096 +H 0.61569 -0.57426 0.87313 +H 0.62372 -0.55502 -0.90351 +H 2.95246 2.21216 0.00295 +H 5.50658 1.31842 0.01535 +H 5.29122 -2.68769 0.02343 +H 6.30148 -1.52605 0.90028 +H 6.29773 -1.53893 -0.87477 +H 2.91294 -1.99514 0.00083 + +11 +-1217.33 +O 1.00509 0.00423 -0.14298 +C 2.35533 0.04529 0.00648 +C 3.01746 1.24988 0.04332 +C 4.39520 1.21329 0.19825 +C 5.00465 -0.02443 0.30443 +N 4.31432 -1.18561 0.26310 +N 2.96430 -1.14985 0.11129 +H 0.84661 -0.95693 -0.13107 +H 2.47813 2.18428 -0.04568 +H 4.97927 2.12523 0.23539 +H 6.07718 -0.12565 0.42727 + +15 +-1477.58 +O 1.36730 0.17298 0.87300 +C 2.40957 0.06652 0.22816 +C 3.05420 -1.27646 -0.03289 +C 3.99500 -1.26047 -1.22552 +C 4.91049 -0.05068 -1.14088 +N 4.09471 1.16263 -1.17982 +N 3.09902 1.18857 -0.18138 +H 2.26599 -2.01880 -0.19743 +H 3.60164 -1.55667 0.87463 +H 4.58627 -2.18260 -1.24582 +H 3.41604 -1.22810 -2.15740 +H 5.51492 -0.07977 -0.22629 +H 5.59895 -0.04697 -1.99234 +H 4.70762 1.97228 -1.04956 +H 2.58406 2.05423 -0.02910 + +13 +-1351.87 +O 0.89527 -0.16733 0.00691 +C 2.12268 -0.07707 -0.00441 +C 2.80522 1.26012 -0.05555 +C 4.31467 1.23125 -0.03561 +C 4.91611 -0.13485 -0.01179 +N 4.26099 -1.24819 0.01611 +N 2.90802 -1.19309 0.02269 +H 2.44223 1.84956 0.79494 +H 2.46355 1.76835 -0.96553 +H 4.69424 1.77264 0.83915 +H 4.71644 1.75395 -0.91160 +H 6.01817 -0.18557 -0.01377 +H 2.42385 -2.08644 0.05173 + +10 +-1123.96 +O 1.00910 -0.01849 -0.24944 +C 2.22428 -0.04395 -0.07533 +O 2.92235 -1.21110 0.02409 +N 4.32751 -1.20225 0.22307 +C 4.90757 -0.05577 0.30667 +C 4.26502 1.24798 0.21748 +C 2.95066 1.22156 0.03009 +H 5.99909 -0.03156 0.46108 +H 4.85035 2.15167 0.30233 +H 2.35905 2.12429 -0.05286 + +12 +-1256.58 +O 0.91745 -0.15123 0.04189 +C 2.14842 -0.10182 0.01053 +C 2.82236 1.22860 -0.05372 +C 4.31733 1.23731 -0.04134 +C 4.91308 -0.11257 0.00338 +N 4.28153 -1.23429 0.02724 +O 2.87765 -1.24138 0.01298 +H 2.45688 1.81881 0.79544 +H 2.46986 1.72544 -0.96540 +H 4.69506 1.79846 0.82117 +H 4.70951 1.74792 -0.92921 +H 6.01577 -0.15596 0.01694 + +14 +-1392.24 +O 1.40660 0.16595 0.92929 +C 2.42433 0.05840 0.24753 +C 3.03080 -1.29341 -0.05388 +C 4.00522 -1.26733 -1.21806 +C 4.88245 -0.03802 -1.10501 +O 4.04575 1.11284 -1.21032 +N 3.12166 1.15890 -0.14699 +H 2.22522 -2.00578 -0.26188 +H 3.54900 -1.62253 0.85496 +H 4.60886 -2.18038 -1.23017 +H 3.43719 -1.22466 -2.15530 +H 5.44711 -0.00917 -0.16548 +H 5.59891 -0.00651 -1.93182 +H 2.69015 2.06227 0.01504 + +12 +-1323.46 +O 1.28173 -0.16840 0.68181 +C 2.39365 -0.05635 0.19429 +C 3.12016 1.23567 -0.03539 +C 4.39836 0.82312 -0.75051 +C 4.36164 -0.67597 -0.73519 +O 5.24237 -1.41169 -1.14988 +N 3.18284 -1.08132 -0.20714 +H 3.33846 1.70616 0.92788 +H 2.51615 1.91016 -0.64778 +H 4.40494 1.17662 -1.78616 +H 5.28675 1.18995 -0.22926 +H 2.91758 -2.05074 -0.12212 + +12 +-1283.02 +O 1.00062 -0.12409 -0.00589 +C 2.31672 0.02437 0.00029 +C 3.12527 1.13793 0.00356 +C 4.46735 0.68061 0.01018 +C 4.44184 -0.69635 0.01077 +O 5.44532 -1.56405 0.01602 +N 3.12481 -1.08149 0.00469 +H 0.61252 0.76970 -0.00817 +H 2.79843 2.16876 0.00148 +H 5.36323 1.28703 0.01413 +H 5.09571 -2.47052 0.01489 +H 2.77371 -2.02674 0.00350 + +12 +-1308.59 +O 1.19890 -0.21572 0.43686 +C 2.37145 -0.04376 0.21828 +C 3.32673 1.13745 -0.00795 +C 4.26001 0.07066 -0.61906 +N 3.36281 -0.94001 -0.04152 +C 4.28496 -0.02670 -2.06126 +C 4.29504 -0.10318 -3.25978 +H 3.67993 1.59723 0.91961 +H 2.94558 1.90322 -0.68775 +H 5.25216 0.03758 -0.15570 +H 3.08663 -1.82899 -0.43532 +H 4.29673 -0.16873 -4.32387 + +11 +-1215.35 +O 1.18884 -0.21215 0.41080 +C 2.36417 -0.04458 0.20515 +C 3.31655 1.12968 -0.06182 +C 4.26754 0.04463 -0.61017 +N 3.35908 -0.95023 -0.00190 +C 4.35104 -0.07159 -2.05343 +N 4.41246 -0.16960 -3.20840 +H 3.65344 1.63483 0.84808 +H 2.93839 1.86092 -0.78066 +H 5.24645 0.03510 -0.11744 +H 3.08524 -1.85686 -0.36022 + +16 +-1676.92 +C 0.99068 0.03575 -0.00967 +N 2.43696 0.00060 -0.00182 +C 3.23467 1.11643 0.00812 +C 4.54725 0.70467 0.01403 +C 4.54155 -0.70822 0.00709 +C 3.22386 -1.13020 -0.00311 +C 2.69596 -2.52135 -0.01421 +H 0.64873 1.07394 -0.00398 +H 0.62770 -0.47576 0.88527 +H 0.63786 -0.46297 -0.91581 +H 2.80990 2.11163 0.01025 +H 5.41395 1.35211 0.02227 +H 5.40883 -1.35623 0.00897 +H 1.60383 -2.56350 -0.00772 +H 3.05619 -3.06606 0.86458 +H 3.04550 -3.04749 -0.90848 + +16 +-1582.8 +O 1.04901 0.14280 0.20834 +C 2.45362 -0.01687 0.05050 +C 2.76751 -1.42829 -0.41904 +C 2.75449 -1.32720 -1.94360 +N 3.24056 0.02791 -2.27765 +C 2.18462 1.03353 -2.34185 +C 2.96107 0.84165 -1.06823 +H 0.89423 1.07823 0.42808 +H 2.94041 0.20371 1.00535 +H 2.05566 -2.17473 -0.05436 +H 3.77542 -1.70906 -0.09046 +H 3.41798 -2.08051 -2.38184 +H 1.74918 -1.50787 -2.34381 +H 2.40665 1.90653 -2.94449 +H 1.15508 0.70002 -2.39914 +H 3.73415 1.54334 -0.78953 + +14 +-1456.53 +O 1.22200 0.27506 0.58369 +C 2.33252 -0.00485 0.16322 +C 2.87654 -1.37100 -0.08406 +C 4.09934 -1.08932 -0.94686 +N 4.53600 0.29621 -0.70388 +C 3.82037 1.28769 -1.50816 +C 3.37394 0.99693 -0.10863 +H 2.14472 -1.99383 -0.60511 +H 3.15315 -1.81880 0.87595 +H 4.90727 -1.78242 -0.68855 +H 3.87503 -1.25522 -2.00807 +H 4.34886 2.21749 -1.68596 +H 3.21259 0.95072 -2.33950 +H 3.60234 1.70859 0.67298 + +12 +-1319.61 +O 0.98190 -0.05600 0.41086 +C 2.15099 0.11106 0.11692 +C 2.91068 1.36147 0.22692 +C 4.13123 1.04396 -0.22023 +N 4.38185 -0.25711 -0.63625 +C 4.27503 -1.33706 0.34678 +C 3.05825 -0.92956 -0.41660 +H 2.51642 2.30363 0.55539 +H 4.94860 1.74241 -0.35408 +H 4.79271 -2.23715 0.04379 +H 4.40067 -1.03955 1.37939 +H 2.73689 -1.50098 -1.27659 + +13 +-1344.27 +O 0.98037 -0.05748 -0.13982 +C 2.36732 -0.01328 0.09494 +C 3.03809 -1.21075 -0.53775 +C 3.95838 -0.83432 -1.43818 +N 4.02695 0.52580 -1.51897 +C 3.07202 1.09822 -0.72384 +N 2.72197 2.33529 -0.64617 +H 0.70079 0.87731 -0.10418 +H 2.58797 0.08374 1.16109 +H 2.77479 -2.22899 -0.29655 +H 4.57465 -1.46331 -2.06470 +H 4.46945 0.98395 -2.30097 +H 3.30735 2.88760 -1.27878 + +15 +-1485.95 +O 0.97889 -0.00692 0.06543 +C 2.38287 -0.02501 -0.01548 +C 2.98808 1.09863 0.83446 +C 4.38982 0.60938 1.21311 +N 4.27955 -0.83261 1.15628 +C 3.09085 -1.22264 0.61970 +N 2.62261 -2.41903 0.67416 +H 0.64604 -0.69150 -0.53728 +H 2.69823 0.05977 -1.06176 +H 2.38654 1.25856 1.73791 +H 3.01459 2.05310 0.29854 +H 5.13327 0.95011 0.48518 +H 4.68149 0.95609 2.20881 +H 4.64140 -1.40584 1.91045 +H 1.69854 -2.45874 0.23979 + +12 +-1298.63 +O 1.15584 -0.07523 0.45286 +C 2.32247 0.01207 0.12233 +C 3.12556 1.27245 0.00524 +C 4.34979 0.78578 -0.76246 +N 4.44229 -0.63167 -0.54755 +C 3.23468 -1.17466 -0.18067 +O 2.93962 -2.34589 -0.11793 +H 3.39599 1.61011 1.00998 +H 2.58623 2.05326 -0.53425 +H 4.22839 0.95112 -1.83859 +H 5.27207 1.27138 -0.43258 +H 5.15792 -1.23531 -0.93656 + +12 +-1288.1 +O 0.98675 -0.04441 -0.13648 +C 2.37767 -0.01545 0.07572 +C 3.00976 -1.21774 -0.56675 +C 3.94566 -0.86457 -1.45200 +N 4.03684 0.48959 -1.51878 +C 3.12515 1.10533 -0.67861 +O 2.91980 2.30601 -0.58433 +H 0.68015 0.87042 0.00154 +H 2.60620 0.03298 1.14423 +H 2.72462 -2.23211 -0.33192 +H 4.56001 -1.50509 -2.06910 +H 4.63771 1.01099 -2.14223 + +14 +-1434.08 +O 1.00010 0.05689 -0.00211 +C 2.40943 0.02386 -0.01908 +C 2.99294 1.15743 0.82062 +C 4.35209 0.62698 1.23770 +N 4.14600 -0.78617 1.34861 +C 3.03978 -1.20524 0.63751 +O 2.64093 -2.35451 0.54563 +H 0.70851 -0.84206 -0.24794 +H 2.76254 0.07745 -1.05492 +H 2.36379 1.33957 1.70152 +H 3.05779 2.10039 0.26937 +H 5.11278 0.80242 0.47048 +H 4.69116 1.03326 2.19381 +H 4.74456 -1.44538 1.83152 + +12 +-1362.56 +O 0.98700 -0.03551 0.09663 +C 2.34656 0.02969 0.00859 +C 3.01496 1.24374 -0.03372 +C 4.39620 1.20776 -0.12335 +N 5.11933 0.06640 -0.17126 +C 4.42720 -1.09380 -0.12733 +C 3.04869 -1.16382 -0.03795 +H 0.62902 0.86786 0.12010 +H 2.49723 2.19340 0.00072 +H 4.97948 2.12310 -0.16039 +H 5.03116 -1.99558 -0.16730 +H 2.53735 -2.11806 -0.00558 + +18 +-1738.28 +O 1.02821 0.02314 0.14555 +C 2.45027 0.02235 0.02950 +C 2.90287 -1.32471 -0.52864 +C 2.54476 -1.46806 -2.00767 +N 3.08605 -0.36492 -2.80744 +C 2.55416 0.91441 -2.33368 +C 2.90773 1.17030 -0.86838 +H 0.76492 0.87159 0.54106 +H 2.85441 0.15301 1.03927 +H 2.43264 -2.14245 0.03041 +H 3.98920 -1.42327 -0.40780 +H 2.95344 -2.41035 -2.38923 +H 1.45736 -1.52601 -2.13857 +H 4.10254 -0.36014 -2.72956 +H 2.97032 1.71837 -2.95120 +H 1.46723 0.94404 -2.47803 +H 3.99420 1.29308 -0.77509 +H 2.44141 2.10977 -0.54996 + +20 +-1928.1 +C 1.04510 -0.02823 -0.02941 +C 2.56666 0.00685 0.02273 +C 3.07570 1.13503 0.91081 +C 4.48667 0.68725 1.22696 +C 4.37254 -0.82587 1.33460 +N 3.12507 -1.20136 0.65190 +C 3.33316 -2.28344 -0.30417 +H 0.68783 -0.83843 -0.67308 +H 0.65284 0.91371 -0.42733 +H 0.61151 -0.17530 0.96669 +H 2.97061 0.14644 -0.98931 +H 2.49070 1.21701 1.83550 +H 3.05682 2.10577 0.40545 +H 5.15307 0.95172 0.39679 +H 4.87523 1.14736 2.13988 +H 5.26854 -1.30692 0.92561 +H 4.29064 -1.12207 2.38669 +H 2.39072 -2.57093 -0.78189 +H 3.71337 -3.17507 0.20617 +H 4.04623 -2.00790 -1.09021 + +16 +-1610.75 +O 1.11140 0.04293 0.42046 +C 2.30066 0.01718 0.09964 +C 3.06034 -1.28199 -0.00183 +C 4.00622 -1.23470 -1.19124 +N 4.86133 -0.04548 -1.17840 +C 4.05231 1.17507 -1.21619 +C 3.10967 1.28387 -0.02827 +H 2.35045 -2.10706 -0.12121 +H 3.60989 -1.42889 0.93455 +H 4.64152 -2.12716 -1.18673 +H 3.43770 -1.26260 -2.12911 +H 5.45196 -0.04813 -0.34561 +H 4.72129 2.04244 -1.23040 +H 3.48490 1.20494 -2.15470 +H 3.66434 1.42938 0.90506 +H 2.43149 2.13213 -0.16589 + +14 +-1483.46 +O 0.93790 -0.08038 -0.38194 +C 2.14090 -0.01744 -0.13115 +C 2.81585 1.28828 0.23335 +C 4.28042 1.27344 -0.17597 +N 4.91008 0.03948 0.27579 +C 4.25211 -1.15659 0.11956 +C 2.93855 -1.26674 -0.09536 +H 2.30088 2.11169 -0.27234 +H 2.71423 1.42501 1.31586 +H 4.80308 2.13285 0.25618 +H 4.37185 1.34304 -1.26668 +H 5.91690 -0.01116 0.12174 +H 4.88964 -2.03543 0.18084 +H 2.42497 -2.20783 -0.22994 + +11 +-1239.22 +O 1.04949 -0.08093 0.13995 +C 2.40632 0.02238 0.03596 +C 3.02197 1.24954 -0.03174 +C 4.39258 1.20996 -0.13814 +N 5.10235 0.06816 -0.17481 +C 4.38528 -1.06436 -0.09917 +N 3.05357 -1.14776 0.00649 +H 0.67126 0.80933 0.12345 +H 2.48575 2.18539 -0.00433 +H 4.97867 2.12209 -0.19895 +H 4.93541 -1.99861 -0.12652 + +13 +-1368.94 +O 0.89887 -0.16233 0.12817 +C 2.12315 -0.07630 0.06260 +C 2.82268 1.23861 -0.11107 +C 4.33492 1.19215 0.00483 +N 4.95785 -0.12239 -0.11368 +C 4.24722 -1.17300 -0.05180 +N 2.89475 -1.19216 0.07444 +H 2.42585 1.93258 0.63492 +H 2.54302 1.62908 -1.09685 +H 4.64048 1.63329 0.96304 +H 4.76053 1.83956 -0.76687 +H 4.69834 -2.17800 -0.09213 +H 2.39878 -2.06989 0.13132 + +10 +-1159.31 +O 1.02771 0.04213 0.18103 +C 2.24819 0.02159 0.06725 +O 2.98718 1.15158 0.01600 +C 4.32339 1.02880 -0.11013 +N 5.00142 -0.06428 -0.19000 +C 4.27778 -1.21471 -0.14051 +C 2.95414 -1.25145 -0.01799 +H 4.80236 2.01911 -0.13935 +H 4.84629 -2.13918 -0.20762 +H 2.37968 -2.16507 0.02131 + +12 +-1284.48 +O 0.94120 -0.09219 0.00617 +C 2.26063 0.02926 0.00129 +C 3.07708 1.13043 0.00017 +O 2.60126 2.38407 0.00433 +C 4.41799 0.70007 -0.00583 +C 4.38491 -0.68024 -0.00824 +N 3.06823 -1.07552 -0.00387 +H 0.61002 0.82757 0.00913 +H 3.34354 3.01258 0.00262 +H 5.31216 1.30771 -0.00817 +H 5.17909 -1.41532 -0.01265 +H 2.72854 -2.02700 -0.00431 + +11 +-1214.49 +O 0.99414 -0.05807 0.14631 +C 2.21049 -0.00985 0.04310 +C 2.95484 1.25398 -0.05702 +C 4.27686 1.11214 -0.16452 +N 4.91890 -0.09696 -0.18297 +N 4.30700 -1.30805 -0.09439 +C 3.01256 -1.28420 0.01425 +H 2.42639 2.19365 -0.04023 +H 4.93752 1.96996 -0.24574 +H 5.93705 -0.08681 -0.26909 +H 2.42610 -2.21187 0.09216 + +13 +-1337.6 +O 0.94214 -0.15360 -0.19492 +C 2.14899 0.00184 -0.05814 +C 2.80713 1.32147 0.21323 +C 4.26929 1.24155 -0.17814 +N 4.84168 0.03813 0.41599 +N 4.31974 -1.17122 0.09593 +C 3.03864 -1.20787 -0.10945 +H 2.30374 2.10075 -0.36736 +H 2.69746 1.54382 1.28014 +H 4.80051 2.12676 0.18559 +H 4.38292 1.20806 -1.26790 +H 5.85918 0.02477 0.30076 +H 2.53007 -2.15338 -0.35326 + +13 +-1312.23 +O 0.93597 -0.08100 0.13346 +C 2.35828 0.01774 0.09434 +C 2.77797 1.30719 -0.55977 +C 3.80399 1.11583 -1.62248 +N 4.24331 -0.01391 -2.07207 +N 3.73107 -1.20929 -1.58333 +C 2.87208 -1.19809 -0.61607 +H 0.59966 0.65629 0.67154 +H 2.71627 -0.03520 1.12827 +H 3.20751 1.98415 0.18803 +H 1.93078 1.84116 -1.00490 +H 4.22148 2.03407 -2.06799 +H 2.50516 -2.17112 -0.24888 + +15 +-1461.01 +O 0.94390 0.09168 -0.25079 +C 2.33268 0.02527 0.07062 +C 3.01450 1.33004 -0.31190 +C 3.57075 1.23771 -1.72315 +N 4.42005 0.05244 -1.78005 +N 3.87921 -1.16200 -1.51544 +C 2.91305 -1.17942 -0.64598 +H 0.51828 0.64357 0.42877 +H 2.41035 -0.15609 1.14817 +H 2.32237 2.17750 -0.23871 +H 3.84115 1.52114 0.38354 +H 4.16484 2.12962 -1.94716 +H 2.76817 1.17260 -2.46618 +H 4.93237 0.01970 -2.66419 +H 2.46004 -2.15552 -0.40105 + +18 +-1781.43 +C 0.94822 -0.06810 0.01344 +C 2.47312 -0.00729 -0.06839 +C 3.06062 -1.24417 -0.67447 +C 4.08809 -0.92945 -1.46380 +C 4.29000 0.54576 -1.47958 +N 3.08100 1.11839 -0.83575 +C 2.20076 1.68444 -1.85870 +H 0.54360 0.85207 0.44835 +H 0.63448 -0.89779 0.65773 +H 0.48223 -0.22644 -0.96501 +H 2.84928 0.06503 0.96106 +H 2.73107 -2.24896 -0.45074 +H 4.71740 -1.63268 -1.98729 +H 5.17581 0.80384 -0.88833 +H 4.44886 0.91459 -2.49908 +H 2.71944 2.48174 -2.40415 +H 1.32413 2.15770 -1.40440 +H 1.86301 0.93987 -2.58890 + +12 +-1243.03 +O 0.92614 -0.03815 -0.06807 +N 2.31026 -0.01795 -0.02370 +C 3.08953 1.10281 -0.01333 +C 4.40617 0.68692 0.01345 +C 4.38262 -0.72141 0.01763 +O 5.44681 -1.53400 0.03435 +C 3.07842 -1.14332 -0.00228 +H 0.72639 0.89554 0.10095 +H 2.66333 2.09531 -0.03033 +H 5.28059 1.32377 0.02393 +H 5.16024 -2.46283 0.02432 +H 2.62212 -2.12245 -0.00866 + +10 +-1152.05 +O 1.00496 -0.00778 0.17736 +C 2.22463 -0.01886 0.06750 +C 2.94686 1.25956 -0.01777 +C 4.27066 1.22148 -0.14035 +O 5.01061 0.05146 -0.19151 +C 4.25313 -1.07580 -0.10200 +N 2.97586 -1.15930 0.01796 +H 2.36998 2.17187 0.02233 +H 4.90826 2.09178 -0.21260 +H 4.89917 -1.96580 -0.14671 + +10 +-1116.01 +O 0.97512 -0.06648 0.06826 +C 2.19228 -0.00911 0.02237 +C 2.94076 1.23317 -0.04838 +C 4.26328 1.10064 -0.11072 +O 4.99693 -0.05693 -0.11963 +N 4.29712 -1.27883 -0.02030 +C 3.00584 -1.25342 0.04287 +H 2.41696 2.17706 -0.04941 +H 4.93441 1.94883 -0.16941 +H 2.42755 -2.18678 0.11978 + +12 +-1242.88 +O 0.92854 -0.16356 -0.13160 +C 2.13692 0.00686 -0.02962 +C 2.78889 1.33285 0.20111 +C 4.25740 1.18621 -0.11355 +O 4.75646 0.09321 0.65678 +N 4.30326 -1.15367 0.16951 +C 3.04004 -1.18682 -0.11772 +H 2.32762 2.09110 -0.43785 +H 2.64117 1.59403 1.25424 +H 4.80344 2.08790 0.17944 +H 4.44489 1.00761 -1.17905 +H 2.56098 -2.11309 -0.47030 + +14 +-1369.28 +O 0.93600 0.06752 -0.12502 +C 2.34741 0.02706 0.08366 +C 2.95747 1.34922 -0.34870 +C 3.64823 1.18104 -1.68519 +O 4.56501 0.09429 -1.55630 +N 3.90723 -1.15068 -1.48219 +C 2.87663 -1.15878 -0.69291 +H 0.55260 0.60005 0.59390 +H 2.51490 -0.16400 1.14878 +H 2.21559 2.15268 -0.39725 +H 3.71201 1.63614 0.39438 +H 4.22109 2.08045 -1.93488 +H 2.94472 0.98928 -2.50346 +H 2.34274 -2.11342 -0.55417 + +16 +-1570.62 +O 1.00321 0.07413 0.03911 +C 2.42090 0.00709 0.00115 +C 3.00870 -1.07371 0.91335 +N 3.80929 -0.25568 1.87037 +C 4.46878 0.78879 0.96445 +C 3.00758 1.21799 0.69712 +C 2.85900 0.89927 2.20472 +H 0.66236 -0.78203 -0.27210 +H 2.75862 -0.08108 -1.03697 +H 3.66568 -1.75451 0.36194 +H 2.24495 -1.66008 1.43461 +H 5.03784 0.38854 0.11777 +H 5.10235 1.51345 1.49145 +H 2.80459 2.22425 0.33552 +H 3.27068 1.64006 2.90206 +H 1.86720 0.60555 2.56560 + +14 +-1437.87 +O 1.01717 -0.10284 0.10029 +C 2.22774 -0.01386 0.04029 +C 3.25209 -1.14087 0.05664 +N 4.55386 -0.36341 -0.03850 +C 4.27744 0.72035 -1.11146 +C 3.21103 1.19282 -0.07460 +C 4.35992 0.83971 0.91988 +H 3.13160 -1.79240 -0.81218 +H 3.20741 -1.69584 0.99674 +H 3.90180 0.33870 -2.06677 +H 5.11786 1.39828 -1.30717 +H 2.80938 2.20004 -0.11705 +H 5.21018 1.53179 0.96644 +H 4.06521 0.57318 1.94046 + +12 +-1284.36 +O 1.06611 0.01590 0.46176 +C 2.25246 -0.02882 0.20676 +C 3.31508 1.02607 -0.11949 +N 4.22482 -0.08860 -0.44059 +C 3.32732 -1.12821 0.10794 +C 3.06487 -2.15598 -0.87107 +C 2.85292 -3.01953 -1.67845 +H 3.62051 1.62242 0.74420 +H 3.06824 1.67514 -0.96229 +H 4.39334 -0.19284 -1.44270 +H 3.63985 -1.50309 1.08847 +H 2.66172 -3.79209 -2.38805 + +16 +-1566.74 +O 0.86262 0.00287 0.09537 +C 2.31093 0.00904 -0.01088 +C 3.02684 1.01646 0.94405 +N 3.90496 -0.05268 1.44595 +C 3.04427 -1.07895 0.83331 +C 2.78353 0.08423 -1.43354 +C 2.27268 -0.72808 -2.36880 +H 0.68602 -0.05336 1.04996 +H 2.37711 1.43811 1.72051 +H 3.55800 1.85018 0.47237 +H 4.84103 -0.02679 1.03831 +H 3.59134 -1.84693 0.27539 +H 2.40294 -1.59199 1.55996 +H 3.54536 0.81038 -1.69763 +H 1.49733 -1.45083 -2.13109 +H 2.60721 -0.67083 -3.39931 + +14 +-1411.64 +O 0.84672 -0.03589 0.16796 +C 2.28405 -0.01271 0.00812 +C 3.04981 1.03391 0.86030 +N 3.98275 -0.00757 1.32975 +C 3.08018 -1.06136 0.82940 +C 2.58177 0.01255 -1.41404 +C 2.82561 0.03340 -2.59053 +H 0.70756 -0.05203 1.12963 +H 2.45617 1.47519 1.66940 +H 3.52940 1.85299 0.31363 +H 4.87810 0.01268 0.83681 +H 3.58309 -1.84973 0.25903 +H 2.49993 -1.54333 1.62489 +H 3.03178 0.05176 -3.63684 + +18 +-1762.76 +C 1.02715 0.06129 0.18928 +C 2.51334 0.04839 0.06495 +C 3.24103 -0.66745 -1.06341 +C 2.49129 -1.38343 -2.09848 +C 2.58299 -1.18642 -3.42074 +N 3.12398 0.79080 -1.02825 +C 4.36617 1.45932 -0.65728 +H 0.71441 0.88375 0.84122 +H 0.67958 -0.87485 0.63795 +H 0.52036 0.18912 -0.77326 +H 2.99271 0.06394 1.03756 +H 4.20689 -1.10571 -0.83056 +H 1.81043 -2.15607 -1.74748 +H 3.24240 -0.42493 -3.82554 +H 1.98814 -1.76754 -4.11652 +H 4.14088 2.44892 -0.24622 +H 4.98566 1.60407 -1.54856 +H 4.96747 0.91884 0.08421 + +16 +-1566.3 +O 1.03831 0.09267 -0.26542 +C 2.46314 0.09456 -0.02366 +C 2.98367 1.04512 1.07919 +N 3.91090 -0.01815 1.53443 +C 3.02699 -1.02183 0.89718 +C 3.77871 -2.14729 0.28732 +C 4.69392 -2.00414 -0.68232 +H 0.88870 -0.69081 -0.82205 +H 2.99936 0.23458 -0.97079 +H 2.23544 1.32382 1.83023 +H 3.47667 1.95382 0.72234 +H 4.83598 0.03953 1.11096 +H 2.27049 -1.40792 1.59544 +H 3.56158 -3.13978 0.67346 +H 4.96425 -1.04242 -1.10338 +H 5.21056 -2.87481 -1.07638 + +14 +-1411.7 +O 0.88371 0.06755 0.00329 +C 2.32805 0.00952 -0.00014 +C 3.06876 1.00579 0.91721 +N 4.03469 -0.06527 1.26258 +C 3.00580 -1.06972 0.89148 +C 3.60150 -2.18745 0.19376 +C 4.09462 -3.11896 -0.38226 +H 0.60543 -0.73032 -0.47903 +H 2.70295 0.03843 -1.03275 +H 2.48334 1.35939 1.77406 +H 3.51116 1.87080 0.41459 +H 4.85209 -0.08381 0.65203 +H 2.38762 -1.37718 1.74514 +H 4.53542 -3.94956 -0.88533 + +11 +-1191.46 +O 1.07785 -0.02222 0.45165 +C 2.26276 -0.04270 0.18828 +C 3.31518 1.03664 -0.08481 +N 4.24518 -0.05339 -0.43047 +C 3.32953 -1.12992 0.03639 +C 3.01934 -2.10211 -0.98605 +N 2.80905 -2.87183 -1.83033 +H 3.59956 1.60642 0.80356 +H 3.07059 1.71122 -0.90808 +H 4.45988 -0.09853 -1.43024 +H 3.62762 -1.56397 0.99654 + +13 +-1319.54 +O 0.84068 -0.03328 0.25443 +C 2.27097 -0.00642 -0.00689 +C 3.07973 1.04463 0.79233 +N 3.80630 -0.01520 1.50093 +C 3.11123 -1.06552 0.74796 +C 2.51876 0.02744 -1.44112 +N 2.75797 0.05489 -2.57609 +H 0.77094 -0.05473 1.22528 +H 2.47588 1.66956 1.46049 +H 3.72087 1.71097 0.20414 +H 4.81823 0.00306 1.35144 +H 3.77161 -1.68713 0.13270 +H 2.52673 -1.73572 1.38889 + +15 +-1453.26 +O 1.02337 0.17604 0.04598 +C 2.46428 0.09864 0.11486 +C 3.14697 0.91223 1.22033 +N 3.78384 -0.28889 1.69155 +C 3.07017 -1.14133 0.78104 +C 5.15091 -0.33167 1.66104 +N 5.97182 0.55614 2.10432 +H 0.76509 -0.47735 -0.62680 +H 2.89643 0.29849 -0.87432 +H 2.47447 1.32702 1.97708 +H 3.82248 1.69273 0.85923 +H 3.69223 -1.75705 0.12453 +H 2.35668 -1.77873 1.31244 +H 5.56129 -1.26395 1.23453 +H 5.43429 1.32319 2.51903 + +13 +-1320.68 +O 0.89547 0.00146 0.02888 +C 2.34083 -0.01965 0.01466 +C 3.05257 1.00647 0.92476 +N 4.05689 -0.02666 1.27204 +C 3.05459 -1.07538 0.90499 +C 3.63529 -2.19225 0.18617 +N 4.09874 -3.06907 -0.41825 +H 0.62084 -0.69448 -0.59428 +H 2.70977 0.02296 -1.01974 +H 2.45906 1.34453 1.78219 +H 3.46184 1.88359 0.41526 +H 4.87950 -0.01210 0.66531 +H 2.45033 -1.39410 1.76491 + +14 +-1380.39 +O 0.91551 0.25127 0.44260 +C 2.28754 0.07084 -0.02671 +C 3.33986 0.95860 0.71077 +N 3.45209 -0.11893 1.72802 +C 3.05833 -1.09173 0.67587 +C 2.37017 0.08618 -1.59150 +O 3.38021 -0.04073 -2.28627 +H 1.01413 0.22117 1.41448 +H 2.96669 1.90748 1.10662 +H 4.26548 1.14622 0.15340 +H 4.39325 -0.25449 2.09993 +H 3.90169 -1.50310 0.10829 +H 2.44146 -1.91762 1.04149 +H 1.39557 0.22847 -2.08788 + +14 +-1401.48 +O 0.91350 -0.02123 0.36264 +C 2.32094 0.02379 0.04333 +C 3.17357 1.04602 0.82343 +N 4.13619 -0.02635 1.00329 +C 3.20796 -1.08096 0.66097 +C 5.22975 -0.05364 1.81388 +O 5.77666 0.92480 2.30176 +H 0.55098 -0.73731 -0.18679 +H 2.45694 0.11471 -1.04263 +H 2.74395 1.40344 1.76413 +H 3.55278 1.88350 0.23264 +H 3.60798 -1.80695 -0.05025 +H 2.79050 -1.59024 1.53437 +H 5.59288 -1.07942 1.99177 + +14 +-1379.69 +O 0.89588 0.03554 0.00057 +C 2.33994 0.00432 0.01368 +C 3.04656 1.01114 0.94464 +N 4.02417 -0.04108 1.31286 +C 3.01488 -1.06875 0.90853 +C 3.66060 -2.29032 0.20196 +O 4.40756 -2.25639 -0.77834 +H 0.63553 -0.57404 -0.71156 +H 2.73239 0.03875 -1.01134 +H 2.43895 1.35664 1.78933 +H 3.48473 1.88321 0.45012 +H 4.84904 -0.04726 0.70425 +H 2.38283 -1.38347 1.75023 +H 3.39981 -3.26360 0.65054 + +15 +-1422.94 +O 0.82668 -0.19692 -0.11565 +C 2.25034 0.04235 -0.10534 +C 2.77065 1.13014 0.85948 +N 3.97450 0.27554 1.09162 +C 3.12339 -0.90130 0.75115 +N 4.46632 0.28490 2.35162 +C 5.62458 0.85315 2.41347 +H 0.71732 -1.02427 -0.61463 +H 2.62523 0.16466 -1.13024 +H 2.13973 1.29102 1.74308 +H 2.98871 2.09766 0.39792 +H 3.64333 -1.68705 0.19528 +H 2.59754 -1.35548 1.60074 +H 6.14028 0.92941 3.38397 +H 6.14668 1.27872 1.53902 + +16 +-1608.61 +C 1.01904 0.00262 -0.08543 +C 2.50965 0.02524 -0.03592 +C 3.36569 -0.73958 -1.03200 +C 2.75546 -1.51029 -2.07494 +C 2.24862 -2.15820 -2.95068 +N 3.23630 0.71838 -1.09130 +C 4.43079 1.41515 -0.62776 +H 0.61201 0.76190 0.59036 +H 0.64516 -0.97287 0.24161 +H 0.62573 0.20426 -1.08749 +H 2.87248 0.08577 0.98405 +H 4.30474 -1.13793 -0.65823 +H 1.79676 -2.72301 -3.73166 +H 4.19613 2.47354 -0.47509 +H 5.21477 1.35781 -1.39043 +H 4.84541 1.02799 0.31087 + +16 +-1583.12 +O 1.14623 0.20404 0.29526 +C 2.50889 -0.04526 -0.02861 +C 2.71533 -1.49807 -0.51209 +N 2.76825 -1.46927 -1.99301 +C 3.12504 -0.09633 -2.36743 +C 2.08170 0.97685 -2.41415 +C 2.93827 0.80744 -1.18429 +H 1.00150 1.15944 0.19925 +H 3.11454 0.15548 0.86227 +H 1.93103 -2.17633 -0.16430 +H 3.68543 -1.86015 -0.14797 +H 3.44029 -2.15794 -2.32747 +H 4.00880 0.03081 -2.98382 +H 2.26859 1.83395 -3.04967 +H 1.04144 0.67297 -2.37949 +H 3.70894 1.52799 -0.95482 + +14 +-1459.06 +O 1.40335 0.28868 0.71850 +C 2.44580 -0.01554 0.16299 +C 2.92636 -1.41197 -0.20053 +N 4.19614 -1.24309 -0.95680 +C 4.59109 0.17293 -0.85468 +C 3.85815 1.22459 -1.63245 +C 3.48649 0.96678 -0.19798 +H 2.18227 -1.92004 -0.81738 +H 3.11025 -1.96734 0.72382 +H 4.90400 -1.86572 -0.56500 +H 5.61808 0.37740 -0.57064 +H 4.38477 2.14496 -1.85920 +H 3.17303 0.91140 -2.41235 +H 3.75448 1.69877 0.55213 + +16 +-1590.08 +O 0.99109 0.03188 0.05943 +C 2.40288 0.01341 -0.00192 +C 3.01870 1.10837 0.87013 +N 4.37000 0.62809 1.21104 +C 4.19449 -0.81924 1.41964 +C 2.98747 -1.22046 0.61843 +C 2.51248 -2.47325 0.54939 +H 0.67631 -0.71678 -0.47182 +H 2.73579 0.11601 -1.04146 +H 2.43223 1.27233 1.78373 +H 3.06025 2.06683 0.34189 +H 4.97246 0.75517 0.39833 +H 5.09290 -1.35569 1.09642 +H 4.02872 -1.01319 2.48507 +H 1.62022 -2.72142 -0.01431 +H 3.00654 -3.28727 1.07208 + +16 +-1534.68 +O 1.00972 0.03627 -0.04724 +C 2.42918 0.01793 -0.00382 +C 3.00042 1.10461 0.89427 +N 4.36268 0.63753 1.20074 +C 4.22631 -0.82008 1.38941 +C 2.96226 -1.26189 0.64116 +O 3.22128 -2.24669 -0.35677 +H 0.73630 -0.79237 -0.48265 +H 2.79943 0.12817 -1.03116 +H 2.41467 1.21491 1.81457 +H 3.01250 2.07951 0.39741 +H 4.95706 0.81214 0.38933 +H 5.12757 -1.33990 1.04783 +H 4.11134 -1.02129 2.46078 +H 2.23094 -1.68633 1.33753 +H 3.96722 -1.93808 -0.90021 + +14 +-1409.76 +O 0.98712 0.04062 0.00344 +C 2.39622 0.02640 -0.03519 +C 3.01671 1.09907 0.85935 +N 4.36932 0.62862 1.22220 +C 4.21042 -0.82574 1.43724 +C 3.01461 -1.20220 0.58967 +O 2.58713 -2.33937 0.43011 +H 0.69700 -0.84241 -0.29733 +H 2.74973 0.11186 -1.06818 +H 2.41997 1.24914 1.76809 +H 3.06245 2.06631 0.34794 +H 4.99045 0.77480 0.42402 +H 5.10169 -1.36710 1.11195 +H 3.98966 -1.03125 2.48810 + +14 +-1470.43 +O 0.88967 -0.09535 -0.07469 +C 2.11677 -0.03824 -0.04664 +C 2.87777 1.26113 0.19121 +N 4.22082 1.21195 -0.40555 +C 4.99438 0.07052 0.07023 +C 4.23792 -1.21718 -0.03444 +C 2.90379 -1.29342 -0.12782 +H 2.31936 2.07185 -0.28752 +H 2.92803 1.45255 1.26829 +H 4.71698 2.07378 -0.18466 +H 5.31919 0.22219 1.10599 +H 5.89722 -0.00362 -0.54598 +H 4.82307 -2.13257 -0.04169 +H 2.35870 -2.22344 -0.21628 + +16 +-1591.66 +O 0.92746 -0.02532 -0.07429 +C 2.33252 -0.04535 0.15905 +C 3.03994 1.24824 -0.33561 +N 3.33299 1.24326 -1.77702 +C 4.17529 0.10005 -2.14124 +C 3.71824 -1.19970 -1.54697 +C 2.86397 -1.27459 -0.51490 +H 0.62855 0.89374 -0.00024 +H 2.47982 -0.13071 1.24127 +H 2.40981 2.11833 -0.12074 +H 3.98017 1.38202 0.21468 +H 3.81371 2.10245 -2.03468 +H 5.21325 0.28385 -1.83621 +H 4.17144 0.01050 -3.23304 +H 4.09453 -2.11330 -2.00086 +H 2.52941 -2.23726 -0.14353 + +11 +-1231.52 +O 1.03943 -0.08029 0.14660 +C 2.39433 0.00296 0.03243 +C 3.06685 1.21719 -0.02524 +N 4.41433 1.29984 -0.13986 +C 5.05554 0.10991 -0.19273 +C 4.38115 -1.09981 -0.13451 +N 3.03600 -1.17848 -0.02037 +H 0.67804 0.81810 0.17172 +H 2.54781 2.16672 0.01774 +H 6.13494 0.15282 -0.28468 +H 4.90890 -2.04559 -0.17831 + +15 +-1495.68 +O 1.35022 0.14118 0.84952 +C 2.40130 0.06147 0.21535 +C 3.10116 -1.27996 -0.04961 +N 3.99642 -1.26872 -1.22786 +C 4.89578 -0.11255 -1.16589 +C 4.08076 1.18380 -1.18884 +N 3.05473 1.20667 -0.16902 +H 2.32886 -2.03842 -0.21314 +H 3.66684 -1.54633 0.85050 +H 4.54189 -2.12946 -1.22749 +H 5.51135 -0.16325 -0.25945 +H 5.57415 -0.13179 -2.02519 +H 4.72798 2.05190 -1.03074 +H 3.57820 1.30246 -2.15564 +H 2.52103 2.05313 -0.01809 + +10 +-1147.27 +O 1.01124 0.00567 0.19897 +C 2.22579 0.05768 0.07583 +O 2.94174 1.20230 -0.00127 +C 4.32289 1.06894 -0.14068 +C 4.95148 -0.10647 -0.19949 +N 4.30883 -1.30852 -0.12952 +C 3.01950 -1.23410 0.00079 +H 4.80608 2.03470 -0.19352 +H 6.03275 -0.14593 -0.30890 +H 2.40953 -2.14854 0.06633 + +20 +-1910.33 +C 0.99023 -0.07958 0.09607 +C 2.50240 -0.00422 0.01540 +C 3.18365 1.08982 0.87662 +C 4.21654 -0.00900 1.23093 +C 5.49178 0.02240 0.39724 +N 3.16663 -1.00530 0.88600 +C 3.63427 -2.15484 0.12789 +H 0.61886 -0.97491 -0.41284 +H 0.53903 0.79061 -0.39219 +H 0.63368 -0.10449 1.13139 +H 2.84975 0.01122 -1.02752 +H 2.59322 1.43229 1.73555 +H 3.55686 1.96245 0.33344 +H 4.47329 -0.02410 2.29769 +H 5.29479 0.09733 -0.67749 +H 6.10333 -0.86779 0.57878 +H 6.09716 0.89220 0.67555 +H 2.78298 -2.79800 -0.12173 +H 4.31924 -2.75586 0.73606 +H 4.13726 -1.90460 -0.81244 + +23 +-2189.76 +C 2.85198 -0.88379 -1.08096 +C 2.46739 -0.05343 0.13502 +C 3.09342 1.35920 0.15555 +C 2.50805 2.13907 1.34152 +C 4.64945 1.35943 0.12888 +C 5.22028 2.77825 0.01702 +C 5.29201 0.64271 1.31950 +H 2.28611 -1.82128 -1.08750 +H 3.91449 -1.14320 -1.07460 +H 2.62837 -0.34829 -2.00918 +H 2.72579 -0.60375 1.04668 +H 1.37436 0.04551 0.13880 +H 2.75581 1.87218 -0.75624 +H 2.77856 1.68395 2.29920 +H 1.41384 2.15945 1.28378 +H 2.84455 3.17966 1.34619 +H 4.96885 0.83385 -0.77951 +H 5.07295 3.35269 0.93700 +H 4.75422 3.32386 -0.81005 +H 6.29820 2.74191 -0.17628 +H 5.03911 1.12435 2.26911 +H 6.38394 0.65151 1.22724 +H 4.98281 -0.40516 1.37212 + +14 +-1417.6 +O 1.26609 0.11839 0.70175 +C 2.32804 0.06681 0.08236 +C 3.07756 -1.25157 -0.09280 +N 4.04465 -1.27605 -1.20555 +C 4.88121 -0.08223 -1.13836 +C 3.98879 1.13728 -1.31300 +O 2.93825 1.20599 -0.33369 +H 2.33801 -2.03841 -0.27292 +H 3.59227 -1.46553 0.85063 +H 4.62175 -2.11242 -1.12228 +H 5.41086 -0.04384 -0.17860 +H 5.63092 -0.11087 -1.93556 +H 4.58772 2.04764 -1.20878 +H 3.52618 1.15939 -2.30653 + +11 +-1230.86 +O 0.96134 0.03631 -0.00246 +C 2.31839 0.01093 -0.00009 +C 3.03666 1.18481 0.00287 +N 4.38565 1.23380 0.00530 +C 5.00860 0.04411 0.00486 +N 4.41431 -1.16153 0.00206 +C 3.06534 -1.14609 -0.00031 +H 0.62307 -0.87531 -0.00402 +H 2.53432 2.14720 0.00327 +H 6.09320 0.05770 0.00690 +H 2.60214 -2.12712 -0.00260 + +13 +-1351.55 +O 0.88096 0.00776 0.10242 +C 2.11504 0.00364 0.04746 +C 2.88105 1.29812 -0.06542 +N 4.27205 1.12686 0.29968 +C 4.88504 -0.04156 -0.02319 +N 4.33632 -1.17938 -0.19940 +C 2.88869 -1.29798 0.03509 +H 2.42440 2.03767 0.59928 +H 2.81122 1.65114 -1.09905 +H 4.83496 1.96631 0.21275 +H 5.97789 0.06618 -0.13784 +H 2.46734 -1.92292 -0.75859 +H 2.72830 -1.79670 0.99622 + +15 +-1475.03 +O 0.92338 -0.00137 0.16519 +C 2.35865 0.02596 0.10228 +C 2.81259 1.30141 -0.61158 +N 4.04767 1.10321 -1.33826 +C 4.12974 -0.03758 -2.07699 +N 3.57876 -1.16351 -1.82268 +C 2.86343 -1.27856 -0.54038 +H 0.63435 0.75198 0.70668 +H 2.70939 0.04542 1.14100 +H 2.94386 2.10628 0.12106 +H 2.03756 1.64742 -1.30629 +H 4.38216 1.93791 -1.81033 +H 4.73619 0.08498 -2.99053 +H 2.02830 -1.97341 -0.68495 +H 3.54905 -1.77086 0.16210 + +15 +-1486.5 +O 0.99692 0.01842 0.11188 +C 2.41441 -0.02564 0.00175 +C 3.06665 1.14608 0.76352 +N 4.32575 0.58387 1.19758 +C 4.23163 -0.76689 1.31897 +N 5.06742 -1.49783 1.96324 +C 2.98272 -1.29067 0.66028 +H 0.64329 -0.75188 -0.36641 +H 2.69123 0.01271 -1.05866 +H 2.46008 1.45315 1.62277 +H 3.21486 2.01396 0.11457 +H 4.86849 1.05545 1.91212 +H 4.77928 -2.48128 1.93607 +H 3.22770 -2.06088 -0.07587 +H 2.31126 -1.71075 1.41533 + +12 +-1304.91 +O 1.21604 -0.06965 0.66676 +C 2.35055 -0.02463 0.20437 +C 3.11679 1.25114 -0.04906 +N 4.34985 0.72956 -0.58265 +C 4.43300 -0.64170 -0.68007 +O 5.39735 -1.25219 -1.10555 +C 3.15171 -1.23505 -0.17908 +H 3.32203 1.78658 0.87876 +H 2.62891 1.86995 -0.80308 +H 5.13216 1.30237 -0.87827 +H 2.65242 -1.78107 -0.98134 +H 3.34391 -1.85467 0.69874 + +14 +-1432.81 +O 0.98658 0.01782 0.07259 +C 2.40380 -0.01441 -0.00425 +C 3.02123 1.12997 0.79302 +N 4.25441 0.58952 1.27616 +C 4.24771 -0.78627 1.28899 +O 5.12316 -1.48547 1.76795 +C 2.97070 -1.27078 0.65491 +H 0.64732 -0.75349 -0.41494 +H 2.70981 0.04307 -1.05541 +H 2.40434 1.42651 1.64795 +H 3.21899 2.01029 0.17528 +H 4.97539 1.10484 1.76409 +H 3.18256 -2.04485 -0.08747 +H 2.30614 -1.67193 1.42616 + +12 +-1282.45 +O 0.93454 -0.00225 -0.00867 +C 2.27520 -0.02289 -0.00174 +C 3.08542 1.08354 0.00486 +N 4.38732 0.62950 0.01066 +C 4.40044 -0.74532 0.00776 +C 3.09457 -1.15956 0.00006 +O 2.71281 -2.44178 -0.00470 +H 0.62140 0.91818 -0.00829 +H 2.87562 2.14404 0.00606 +H 5.21144 1.21676 0.01622 +H 5.32826 -1.29893 0.01140 +H 1.73783 -2.45999 -0.00982 + +12 +-1285.68 +O 0.99059 -0.08023 -0.00644 +C 2.30912 0.04936 0.00003 +C 3.13448 1.15400 0.00489 +C 4.45570 0.66356 0.01088 +O 5.59863 1.36068 0.01696 +C 4.42094 -0.70475 0.00962 +N 3.10004 -1.07140 0.00296 +H 0.61188 0.81722 -0.00755 +H 2.81619 2.18625 0.00417 +H 5.40745 2.31292 0.01681 +H 5.20922 -1.44433 0.01284 +H 2.74507 -2.01685 0.00050 + +11 +-1179.55 +O 0.96035 0.03982 0.42312 +C 2.12308 0.08401 0.08716 +C 3.03340 1.25110 0.12847 +N 4.21015 0.96428 -0.31602 +N 4.25248 -0.32249 -0.81264 +C 4.29869 -1.28222 0.28305 +C 2.98586 -0.97838 -0.39717 +H 2.67738 2.19910 0.55079 +H 4.78049 -2.22516 0.05448 +H 4.49149 -0.91375 1.28360 +H 2.58184 -1.68467 -1.10863 + +15 +-1530.23 +C 0.95978 -0.00457 0.04932 +C 2.44346 0.04560 0.02925 +C 3.28907 1.13803 -0.06348 +C 4.61941 0.65741 -0.01996 +C 4.55095 -0.71388 0.09621 +N 3.23470 -1.06960 0.11558 +N 2.77755 -2.39747 0.19811 +H 0.53484 1.00482 0.05210 +H 0.59801 -0.52168 0.94411 +H 0.57904 -0.52575 -0.83523 +H 2.97764 2.17180 -0.14395 +H 5.52691 1.24608 -0.06038 +H 5.33466 -1.45413 0.17180 +H 1.96459 -2.54158 -0.39562 +H 3.47734 -3.05010 -0.14515 + +13 +-1301.34 +O 0.98029 -0.15896 0.20520 +C 2.32139 0.12878 -0.12800 +C 2.88658 1.24767 0.69219 +N 3.94349 0.93867 1.37576 +N 4.33137 -0.36140 1.13345 +C 3.40851 -1.28423 1.78739 +C 3.24658 -0.94503 0.32169 +H 0.81060 -1.08251 -0.04279 +H 2.40692 0.36203 -1.19312 +H 2.41791 2.24096 0.69598 +H 3.83006 -2.24717 2.04602 +H 2.72040 -0.88139 2.52088 +H 3.54119 -1.65519 -0.43566 + +13 +-1333.28 +O 0.84708 0.03402 0.16553 +C 2.07770 0.01731 0.08532 +C 2.88051 1.27779 -0.13339 +N 4.21648 1.06601 0.42412 +N 4.95404 0.01057 0.00608 +C 4.30500 -1.10576 -0.13059 +C 2.83652 -1.27828 0.10356 +H 2.39205 2.10630 0.38778 +H 2.93077 1.49303 -1.20504 +H 4.76418 1.92757 0.35297 +H 4.87397 -2.00774 -0.41119 +H 2.44755 -1.92180 -0.69141 +H 2.69637 -1.77373 1.06822 + +15 +-1461.8 +O 0.99445 -0.01255 0.45304 +C 2.39485 0.03070 0.16089 +C 2.71233 1.23888 -0.71873 +N 4.06710 1.09332 -1.23441 +N 4.35031 0.01080 -1.99360 +C 3.75810 -1.09635 -1.65386 +C 2.79459 -1.27606 -0.51149 +H 0.76452 0.81358 0.91222 +H 2.92548 0.11769 1.11715 +H 2.63090 2.15614 -0.12452 +H 1.98962 1.33370 -1.53814 +H 4.35895 1.94406 -1.72133 +H 3.98561 -1.99852 -2.24535 +H 1.92098 -1.81262 -0.89910 +H 3.26817 -1.94631 0.21559 + +14 +-1422.32 +O 1.34259 0.12956 0.83780 +C 2.39924 0.06678 0.21457 +C 3.12011 -1.25418 -0.09773 +O 4.02361 -1.24466 -1.20104 +C 4.89685 -0.11327 -1.12868 +C 4.07335 1.17075 -1.19435 +N 3.05873 1.21326 -0.16128 +H 2.36074 -2.01340 -0.30538 +H 3.66761 -1.55683 0.80206 +H 5.48694 -0.16879 -0.20676 +H 5.58594 -0.16267 -1.97767 +H 4.70925 2.05450 -1.08426 +H 3.54442 1.22993 -2.15181 +H 2.53518 2.06605 -0.00536 + +12 +-1284.54 +O 0.89777 -0.11039 -0.00363 +C 2.12601 -0.07972 -0.00852 +C 2.93750 1.22212 -0.04003 +O 4.35928 1.18510 -0.00282 +C 4.91128 -0.06656 0.00472 +C 4.23578 -1.21779 0.00714 +N 2.87241 -1.22985 0.00443 +H 2.60823 1.82635 0.81236 +H 2.65270 1.75294 -0.95624 +H 5.99274 -0.01084 0.01380 +H 4.73546 -2.18113 0.01641 +H 2.35861 -2.10240 0.01699 + +12 +-1242.44 +O 0.84496 0.03580 0.03414 +C 2.07569 0.00436 0.05225 +C 2.91961 1.24670 -0.05447 +O 4.11785 0.99778 0.67646 +N 4.92160 0.00720 0.06402 +C 4.28099 -1.09957 -0.15221 +C 2.82613 -1.29239 0.12832 +H 2.40050 2.08605 0.41408 +H 3.14129 1.47575 -1.10086 +H 4.84075 -1.96582 -0.54183 +H 2.42506 -1.97712 -0.62505 +H 2.71300 -1.73407 1.12178 + +14 +-1370.19 +O 0.93418 0.00622 0.20745 +C 2.36262 0.02274 0.15617 +C 2.85607 1.22450 -0.63759 +O 4.21508 0.99525 -0.99527 +N 4.30729 0.00530 -1.99534 +C 3.65067 -1.07561 -1.70004 +C 2.86850 -1.28723 -0.43553 +H 0.64380 0.81783 0.66027 +H 2.72173 0.08953 1.19040 +H 2.80007 2.13128 -0.02656 +H 2.24862 1.41001 -1.53258 +H 3.70956 -1.92669 -2.39754 +H 2.04511 -1.97565 -0.65634 +H 3.53672 -1.79682 0.26804 + +14 +-1458.34 +O 1.02222 -0.24116 0.11024 +C 2.22409 -0.08813 0.05693 +N 3.19194 -1.07003 0.09362 +C 4.50862 -0.38308 -0.00811 +C 4.32709 0.72543 -1.13082 +C 3.22495 1.17754 -0.07332 +C 4.40750 0.87861 0.95121 +H 2.97433 -2.05322 0.16601 +H 5.39702 -1.01011 0.00382 +H 3.94992 0.37571 -2.09609 +H 5.16760 1.40807 -1.29598 +H 2.80830 2.17893 -0.13092 +H 5.25440 1.57337 0.94965 +H 4.10756 0.67589 1.98335 + +13 +-1360.8 +O 1.51335 0.03843 1.22452 +C 2.37049 0.01058 0.36047 +N 2.93814 -1.13119 -0.21120 +C 3.93113 -0.80575 -1.19414 +C 5.18933 -0.06078 -0.86314 +C 3.96324 0.72664 -1.21228 +N 2.98500 1.11545 -0.23783 +H 2.67194 -2.05731 0.08583 +H 3.84059 -1.31930 -2.14323 +H 5.52872 -0.05621 0.16669 +H 5.99638 -0.08612 -1.58662 +H 3.89267 1.22156 -2.17219 +H 2.75633 2.05851 0.03852 + +12 +-1284.51 +O 1.47154 0.08663 1.10583 +C 2.34098 0.03462 0.25326 +N 2.92873 -1.11124 -0.23232 +C 3.93319 -0.83185 -1.19769 +C 5.13821 0.00199 -0.87321 +C 3.88888 0.67336 -1.35966 +O 2.91171 1.12196 -0.37356 +H 2.68218 -2.01850 0.13274 +H 3.92147 -1.44075 -2.09267 +H 5.41837 0.13128 0.16598 +H 5.98239 -0.04356 -1.55134 +H 3.85633 1.08845 -2.35819 + +14 +-1555.4 +C 0.98724 -0.02511 0.04961 +C 2.48019 -0.01146 -0.02659 +C 3.20466 1.17963 -0.09113 +C 4.59443 1.13769 -0.15778 +C 5.21516 -0.10043 -0.15684 +N 4.54985 -1.27307 -0.09421 +C 3.20114 -1.20147 -0.03024 +H 0.57473 0.98872 0.01562 +H 0.66059 -0.48974 0.98550 +H 0.56999 -0.58409 -0.79422 +H 2.69637 2.14029 -0.08998 +H 5.17951 2.04894 -0.20885 +H 6.29679 -0.18426 -0.20752 +H 2.69829 -2.16373 0.01986 + +12 +-1307.74 +O 1.18473 0.12494 0.31215 +C 2.37520 -0.01465 0.16779 +N 3.34494 0.93236 0.00862 +C 4.30941 -0.02590 -0.54686 +C 3.41242 -1.15710 0.01684 +C 3.04754 -2.20058 -0.91713 +C 2.74804 -3.07776 -1.68137 +H 3.05247 1.82702 -0.36238 +H 4.38826 0.05186 -1.63617 +H 5.29939 0.05589 -0.09072 +H 3.74246 -1.53973 0.99078 +H 2.47350 -3.85910 -2.35235 + +11 +-1215.13 +O 1.19326 0.13062 0.35437 +C 2.37626 -0.01608 0.17168 +N 3.35615 0.91981 0.01742 +C 4.29689 -0.03853 -0.57246 +C 3.38291 -1.16056 -0.02917 +C 2.96376 -2.13490 -0.99662 +N 2.67184 -2.93504 -1.78526 +H 3.07982 1.83697 -0.31233 +H 4.36880 0.06753 -1.65989 +H 5.29181 0.01202 -0.12272 +H 3.71597 -1.58918 0.92342 + +14 +-1483.67 +O 1.39753 0.21797 0.75651 +C 2.41739 -0.04966 0.14916 +N 2.78452 -1.26251 -0.37415 +C 4.05643 -1.25980 -1.05397 +C 4.54884 0.15061 -0.91540 +C 3.83958 1.31580 -1.55764 +C 3.49907 0.91689 -0.14483 +H 2.17377 -2.06320 -0.28806 +H 4.71649 -1.97612 -0.55727 +H 3.90635 -1.54774 -2.09799 +H 5.58648 0.24123 -0.63196 +H 4.39574 2.23525 -1.69905 +H 3.10857 1.11955 -2.33418 +H 3.81560 1.55391 0.66964 + +13 +-1347.54 +O 1.74084 0.23673 0.98392 +C 2.62136 -0.00003 0.17379 +N 2.75000 -1.20395 -0.51453 +C 4.03865 -1.32877 -1.13771 +C 4.63305 0.03873 -0.96175 +C 3.95381 1.25494 -1.50177 +N 3.71596 0.81935 -0.16150 +H 2.14205 -1.97285 -0.26812 +H 4.61365 -2.09270 -0.60731 +H 3.91129 -1.60566 -2.18705 +H 5.65434 0.06818 -0.61607 +H 4.50173 2.18498 -1.55719 +H 3.10940 1.15544 -2.17107 + +13 +-1347.37 +O 1.39737 0.18568 0.78089 +C 2.41826 -0.07493 0.16760 +N 2.81604 -1.30859 -0.29107 +C 4.04423 -1.27502 -1.04994 +C 4.50073 0.15634 -0.96918 +N 3.71717 1.22782 -1.57918 +C 3.47668 0.91140 -0.16384 +H 2.18880 -2.09869 -0.23478 +H 4.75783 -1.95934 -0.58327 +H 3.84091 -1.58796 -2.07781 +H 5.55570 0.30859 -0.80367 +H 4.25589 2.09151 -1.65289 +H 3.79238 1.61706 0.59011 + +12 +-1276.01 +O 1.40966 0.15933 0.82961 +C 2.40631 -0.08037 0.17302 +N 2.83172 -1.31174 -0.26844 +C 4.03556 -1.26192 -1.06578 +C 4.44351 0.17785 -1.03185 +O 3.56520 1.10582 -1.67500 +C 3.39639 0.92923 -0.25707 +H 2.25968 -2.13307 -0.12543 +H 4.78293 -1.91273 -0.60444 +H 3.80949 -1.60603 -2.07856 +H 5.49140 0.39765 -0.92513 +H 3.68501 1.71675 0.42116 + +10 +-1159.33 +O 1.17389 -0.10362 0.48962 +C 2.32614 -0.06388 0.12778 +N 3.18039 -1.09585 -0.17127 +C 4.41458 -0.64465 -0.54695 +C 4.51990 0.68946 -0.54143 +C 3.19748 1.18794 -0.11039 +O 2.87447 2.34610 0.02495 +H 2.89650 -2.06467 -0.10989 +H 5.19222 -1.34959 -0.81237 +H 5.35670 1.31633 -0.78713 + +14 +-1491.64 +O 0.91008 0.01332 0.16854 +C 2.13244 0.03330 0.09974 +N 2.85522 1.18353 0.25866 +C 4.22655 1.29913 -0.18669 +C 5.05169 0.04416 0.09775 +C 4.25326 -1.20763 -0.11532 +C 2.91183 -1.20635 -0.13523 +H 2.28574 2.01694 0.33549 +H 4.67100 2.17286 0.30050 +H 4.19658 1.49526 -1.26499 +H 5.40977 0.05367 1.13394 +H 5.93550 0.03993 -0.55039 +H 4.79331 -2.14144 -0.23926 +H 2.33245 -2.11151 -0.27303 + +11 +-1240.61 +O 1.03764 0.06140 0.22703 +C 2.25563 0.01024 0.08338 +N 2.96465 1.18550 -0.03331 +C 4.31767 1.24727 -0.19694 +C 5.03285 0.12451 -0.24977 +C 4.23529 -1.10714 -0.12003 +N 2.95563 -1.16985 0.03448 +H 2.40091 2.02447 0.00953 +H 4.76116 2.23373 -0.27730 +H 6.10373 0.07660 -0.37612 +H 4.81253 -2.04558 -0.16181 + +15 +-1513.38 +O 1.51078 0.05287 1.03332 +C 2.46984 0.01760 0.27277 +N 3.00714 -1.15761 -0.14662 +C 4.00425 -1.26719 -1.18328 +C 4.93058 -0.06606 -1.17582 +C 4.07060 1.18306 -1.21282 +N 3.06828 1.15172 -0.17492 +H 2.49625 -1.97663 0.15560 +H 4.56194 -2.19364 -1.01818 +H 3.47673 -1.34957 -2.13933 +H 5.53460 -0.07120 -0.25919 +H 5.61705 -0.09473 -2.02810 +H 4.67754 2.08188 -1.06894 +H 3.54821 1.27127 -2.17149 +H 2.60234 2.00493 0.10622 + +20 +-1935.49 +C 0.97364 0.05573 0.11820 +C 2.49973 0.00965 -0.01252 +C 2.98040 -1.35393 -0.52812 +C 2.69787 -1.53089 -2.01946 +C 3.20556 -0.33997 -2.82855 +N 2.66693 0.92500 -2.32615 +C 3.02416 1.13274 -0.92061 +H 0.65532 1.01163 0.54872 +H 0.61954 -0.74066 0.78154 +H 0.46846 -0.05988 -0.84535 +H 2.91568 0.15875 0.99204 +H 2.51825 -2.16959 0.04035 +H 4.06309 -1.43166 -0.36459 +H 3.17744 -2.44947 -2.37633 +H 1.62047 -1.65628 -2.18101 +H 4.30195 -0.31276 -2.81427 +H 2.90326 -0.46223 -3.87414 +H 3.03958 1.69331 -2.88404 +H 4.11468 1.20819 -0.82581 +H 2.61454 2.09464 -0.59174 + +13 +-1375.03 +O 0.93022 -0.02810 0.00778 +C 2.15721 -0.02169 0.00373 +N 2.86161 1.14101 0.00293 +C 4.29897 1.24801 -0.03467 +C 4.95430 -0.09015 -0.00994 +C 4.25006 -1.22467 0.00635 +N 2.88793 -1.17346 0.00509 +H 2.29621 1.97799 -0.00226 +H 4.60911 1.84437 0.82876 +H 4.56834 1.79067 -0.94592 +H 6.03860 -0.12366 -0.01008 +H 4.70818 -2.20682 0.01931 +H 2.34331 -2.02701 0.01282 + +10 +-1153.3 +O 0.97095 0.00014 -0.27025 +C 2.18008 -0.05103 -0.07768 +O 2.91526 1.12030 -0.02873 +C 4.29227 1.07515 0.19073 +C 4.96912 -0.05382 0.36135 +C 4.11759 -1.23704 0.29399 +N 2.84748 -1.24205 0.09438 +H 4.71442 2.07019 0.20082 +H 6.03143 -0.12778 0.53297 +H 4.63821 -2.19962 0.43008 + +14 +-1435.95 +O 1.42785 0.04687 0.91554 +C 2.39343 0.03417 0.16115 +N 2.98455 -1.14343 -0.19317 +C 4.02232 -1.27060 -1.17566 +C 4.90019 -0.04477 -1.15525 +C 3.99292 1.15607 -1.30960 +O 2.93518 1.17655 -0.33565 +H 2.50378 -1.96383 0.15338 +H 4.59725 -2.17349 -0.94957 +H 3.54265 -1.40240 -2.15152 +H 5.42609 0.01400 -0.19451 +H 5.64917 -0.07911 -1.95220 +H 4.57089 2.07712 -1.18270 +H 3.53488 1.18933 -2.30440 + +12 +-1295.96 +O 0.93022 -0.05752 0.00462 +C 2.15689 -0.01570 -0.00229 +N 2.90048 -1.16616 0.01150 +C 4.25631 -1.22529 0.00633 +C 4.95429 -0.09372 -0.01529 +C 4.27032 1.22734 -0.03433 +O 2.83256 1.16249 -0.02311 +H 2.35167 -2.01655 0.02731 +H 4.71410 -2.20900 0.02022 +H 6.03892 -0.11299 -0.02002 +H 4.57594 1.81484 0.83733 +H 4.56361 1.78308 -0.93080 + +11 +-1198.32 +O 1.03963 -0.04626 0.56255 +C 2.19967 0.15449 0.24458 +N 2.93062 1.31292 0.39956 +C 4.09722 1.04483 -0.10014 +N 4.37078 -0.21117 -0.60566 +C 4.28585 -1.36080 0.29832 +C 3.05175 -0.88622 -0.38951 +H 4.91585 1.77447 -0.20278 +H 4.78368 -2.24023 -0.08548 +H 4.44685 -1.13109 1.34346 +H 2.68562 -1.37670 -1.27910 + +10 +-1176.14 +O 1.16048 -0.07477 -0.40425 +C 2.33447 -0.04092 -0.09342 +N 3.15878 -1.07987 0.15236 +C 4.39579 -0.64605 0.47019 +O 5.37343 -1.31159 0.74772 +C 4.36141 0.81909 0.42296 +C 3.12248 1.18282 0.08421 +H 2.88757 -2.04711 0.10557 +H 5.21277 1.44143 0.63314 +H 2.72267 2.17238 -0.04770 + +13 +-1328.97 +O 1.36197 0.16522 0.63704 +C 2.43604 -0.08623 0.12138 +N 2.90716 -1.30873 -0.30940 +N 4.15010 -1.27935 -1.00255 +C 4.58062 0.13369 -0.84915 +C 3.88084 1.24357 -1.57950 +C 3.47769 0.91616 -0.16534 +H 2.26813 -2.09467 -0.37512 +H 4.79686 -1.89561 -0.50112 +H 5.60684 0.29894 -0.53993 +H 4.42697 2.16418 -1.74684 +H 3.20005 0.98423 -2.38241 +H 3.74467 1.59522 0.63092 + +13 +-1340.64 +O 0.93334 0.04420 -0.17276 +C 2.15361 0.06308 -0.07165 +N 2.89869 1.21939 -0.16444 +N 4.24833 1.29170 0.26179 +C 5.02385 0.11118 -0.13671 +C 4.26223 -1.16194 0.06343 +C 2.92309 -1.18859 0.13128 +H 2.37187 2.07881 -0.29161 +H 4.24648 1.34144 1.28370 +H 5.94090 0.08382 0.46369 +H 5.32841 0.19606 -1.18578 +H 4.82613 -2.08491 0.13524 +H 2.35266 -2.09997 0.25512 + +12 +-1238.65 +O 1.37421 0.14232 0.68260 +C 2.41309 -0.06912 0.08221 +N 2.87547 -1.26510 -0.39344 +O 4.22041 -1.19882 -0.85371 +C 4.61453 0.18993 -0.70009 +C 3.95424 1.20628 -1.58502 +C 3.42351 0.96195 -0.19433 +H 2.50694 -2.15166 -0.08008 +H 5.59187 0.40834 -0.28942 +H 4.47947 2.13594 -1.76781 +H 3.37387 0.85292 -2.42940 +H 3.58749 1.70863 0.56940 + +18 +-1793.18 +C 1.01767 0.04686 0.08223 +C 2.35873 0.00306 0.02310 +C 3.12462 -1.29214 -0.00435 +C 4.10990 -1.29053 -1.17082 +C 4.95820 -0.01863 -1.17549 +N 4.11733 1.17840 -1.20632 +C 3.21986 1.23581 -0.05221 +H 0.48120 0.99048 0.08128 +H 0.42226 -0.86024 0.11944 +H 2.45708 -2.15759 -0.08946 +H 3.67205 -1.40107 0.94037 +H 4.76095 -2.17003 -1.10605 +H 3.55993 -1.36957 -2.11822 +H 5.61781 0.00321 -0.29954 +H 5.60173 -0.02160 -2.06159 +H 4.70869 2.00713 -1.20509 +H 3.79956 1.33659 0.87395 +H 2.60217 2.13686 -0.13853 + +12 +-1249.98 +O 0.93526 0.02576 -0.21351 +C 2.15216 0.03222 -0.07102 +N 2.90890 1.16801 -0.13550 +O 4.18377 1.16209 0.48206 +C 4.98716 0.09528 -0.03815 +C 4.24559 -1.19990 0.05712 +C 2.90654 -1.23264 0.08860 +H 2.41975 2.05487 -0.12796 +H 5.89208 0.04716 0.57528 +H 5.28096 0.31440 -1.07023 +H 4.81893 -2.11898 0.10389 +H 2.33231 -2.14690 0.15412 + +12 +-1271.38 +O 1.54640 0.27231 0.70449 +C 2.49093 -0.01044 -0.01569 +O 2.57198 -1.18135 -0.73129 +C 3.89685 -1.30628 -1.26367 +C 4.56785 -0.01269 -0.96645 +C 4.00820 1.27565 -1.47484 +N 3.63767 0.75100 -0.19979 +H 4.39504 -2.14841 -0.77455 +H 3.83388 -1.49464 -2.33935 +H 5.55675 -0.07563 -0.53943 +H 4.60681 2.17400 -1.41123 +H 3.22241 1.27309 -2.21927 + +12 +-1270.7 +O 1.25230 0.21644 0.52835 +C 2.28225 -0.06267 -0.06141 +O 2.57970 -1.27795 -0.61784 +C 3.89791 -1.24666 -1.20081 +C 4.45973 0.11555 -0.96684 +N 3.82184 1.29528 -1.54174 +C 3.43078 0.85754 -0.19362 +H 4.50356 -2.01486 -0.71054 +H 3.81925 -1.47902 -2.26723 +H 5.50266 0.16155 -0.69620 +H 4.42620 2.11674 -1.48201 +H 3.71701 1.46373 0.65288 + +12 +-1321.05 +O 2.17154 -0.81778 -0.62241 +C 2.07791 0.21655 0.02317 +C 3.19374 1.18517 0.06496 +C 3.57222 1.95096 -1.17784 +C 2.90131 2.66624 -0.03306 +C 3.66299 3.57068 0.77967 +N 4.27548 4.29446 1.44672 +H 1.17765 0.46674 0.60840 +H 4.02033 0.86197 0.69122 +H 2.99803 1.77711 -2.08203 +H 4.62825 2.12119 -1.36113 +H 1.87124 2.96741 -0.19613 + +14 +-1456.42 +O 2.92860 -0.92614 -0.70675 +C 2.37536 0.08968 0.11226 +C 3.30571 1.25270 0.10300 +C 3.32595 2.20989 -1.06024 +C 2.77377 2.65841 0.27221 +C 3.52159 3.59359 1.06618 +N 4.11760 4.34788 1.71266 +H 2.32791 -1.68903 -0.66031 +H 2.26486 -0.29712 1.13002 +H 1.38553 0.35101 -0.27600 +H 4.26146 0.99664 0.54917 +H 2.62914 2.04420 -1.87443 +H 4.29207 2.58312 -1.38406 +H 1.69741 2.78409 0.32790 + +18 +-1732.74 +O 2.12854 -0.26210 -1.39793 +C 2.28140 0.10684 -0.02984 +C 3.02523 1.44026 0.07527 +C 2.23470 2.61106 -0.49662 +C 2.80612 3.83083 0.21402 +C 3.62028 3.27680 1.37500 +N 3.25733 1.86254 1.46284 +H 1.61924 -1.09038 -1.40816 +H 2.84593 -0.68561 0.47323 +H 1.28736 0.16766 0.42692 +H 3.98332 1.36419 -0.45689 +H 1.16536 2.52162 -0.26698 +H 2.33812 2.68950 -1.58375 +H 3.44336 4.41407 -0.45944 +H 1.99782 4.48253 0.56255 +H 4.69203 3.37977 1.16741 +H 3.40435 3.79963 2.31144 +H 4.01747 1.32616 1.87824 + +16 +-1599.57 +O 1.16297 0.01530 -0.72826 +C 2.16407 0.09228 -0.01813 +C 3.05597 1.31698 0.06447 +C 2.29841 2.62102 -0.10390 +C 3.11195 3.63971 0.68189 +C 4.09255 2.82432 1.51118 +N 3.62690 1.44063 1.41768 +H 2.52858 -0.79909 0.51910 +H 3.86211 1.21503 -0.67121 +H 1.28511 2.55749 0.31235 +H 2.20221 2.90586 -1.15669 +H 3.64808 4.31627 0.00741 +H 2.45519 4.24685 1.31489 +H 5.10246 2.91087 1.09349 +H 4.12573 3.16050 2.55145 +H 4.40808 0.79863 1.54708 + +12 +-1331.8 +O 0.92604 -0.08520 0.00937 +C 2.29456 -0.01322 -0.00075 +C 2.98368 1.12903 -0.00294 +C 2.44000 2.46054 0.00485 +C 3.42240 3.36192 -0.00157 +C 4.59506 2.49006 -0.01337 +N 4.35408 1.21563 -0.01387 +H 0.68106 -1.02746 0.00429 +H 2.78477 -0.97806 -0.00738 +H 1.38140 2.67026 0.01425 +H 3.39574 4.43321 0.00094 +H 5.60063 2.93547 -0.02097 + +14 +-1482.21 +O 3.26488 -0.75562 -0.71502 +C 2.23001 0.04227 -0.15326 +C 2.73998 1.43082 -0.05593 +C 2.11877 2.59602 0.35159 +C 3.06494 3.64530 0.25358 +C 4.23892 3.09698 -0.21066 +N 4.03201 1.75699 -0.39536 +H 2.89790 -1.65231 -0.79407 +H 1.97758 -0.34966 0.83643 +H 1.35168 -0.00532 -0.80384 +H 1.09263 2.68361 0.68465 +H 2.90701 4.68843 0.49474 +H 5.20049 3.54261 -0.42624 +H 4.70561 1.08011 -0.73433 + +18 +-1732.03 +O 2.01641 -0.26508 -1.39846 +C 2.30423 0.08386 -0.04988 +C 3.08335 1.38936 -0.02124 +C 2.29329 2.58121 -0.55038 +C 2.96265 3.74579 0.14873 +N 3.17688 3.23913 1.50273 +C 3.50394 1.81463 1.38498 +H 1.49230 -1.08413 -1.37518 +H 2.89383 -0.72490 0.39427 +H 1.35983 0.16941 0.49780 +H 3.98083 1.28366 -0.64666 +H 1.23651 2.51729 -0.26239 +H 2.34785 2.66506 -1.64019 +H 3.92154 3.98678 -0.32499 +H 2.33656 4.64227 0.14937 +H 3.92608 3.75011 1.96673 +H 4.57944 1.65421 1.52122 +H 2.98000 1.25709 2.16792 + +18 +-1793.67 +C 0.96547 -0.02271 0.05007 +C 2.46255 0.03157 -0.00257 +C 3.11639 1.20953 -0.03554 +C 4.61567 1.27201 -0.06074 +C 5.26881 -0.07877 0.26694 +N 4.60344 -1.18262 -0.42764 +C 3.19744 -1.28685 -0.02149 +H 0.60367 -1.05581 0.07525 +H 0.53110 0.45797 -0.83265 +H 0.59187 0.47898 0.94883 +H 2.57202 2.14944 -0.04660 +H 4.93197 1.60899 -1.05534 +H 4.96110 2.01921 0.66282 +H 6.32249 -0.04831 -0.03235 +H 5.25287 -0.25571 1.35019 +H 5.07438 -2.05807 -0.20898 +H 3.13289 -1.74223 0.97460 +H 2.70500 -1.96819 -0.72440 + +16 +-1599.84 +O 0.87113 0.14638 -0.34198 +C 2.01075 0.13782 0.11543 +C 2.98854 1.27844 -0.03192 +C 2.31563 2.64134 -0.12437 +C 3.26279 3.55518 0.62679 +N 3.70979 2.71572 1.73345 +C 3.92081 1.38028 1.17509 +H 2.41447 -0.78492 0.56724 +H 3.58497 1.08142 -0.93120 +H 1.32966 2.63908 0.35705 +H 2.17925 2.95950 -1.16298 +H 4.11173 3.84279 -0.00484 +H 2.76567 4.46285 0.98070 +H 4.56201 3.08514 2.15241 +H 4.96222 1.28086 0.84566 +H 3.73854 0.61883 1.94007 + +14 +-1464.53 +O 0.98303 -0.02810 0.23978 +C 2.19383 -0.00786 0.06063 +C 2.95306 1.24333 0.00099 +C 4.26345 1.34938 -0.22057 +C 4.66029 2.78086 -0.20637 +N 3.42701 3.54662 0.04839 +C 2.32321 2.56907 0.18755 +H 2.78006 -0.93222 -0.07271 +H 4.95374 0.53582 -0.38396 +H 5.38925 2.97505 0.58628 +H 5.09962 3.06941 -1.16688 +H 3.23368 4.14072 -0.75622 +H 1.55540 2.75621 -0.57062 +H 1.87396 2.66401 1.18106 + +12 +-1330.96 +O 0.89733 -0.14691 0.00613 +C 2.26310 -0.03420 -0.00072 +C 2.89401 1.13604 -0.00133 +C 2.38786 2.47290 0.00435 +C 3.47261 3.26246 0.00045 +N 4.68607 2.59061 -0.00742 +C 4.35634 1.32965 -0.00871 +H 0.66433 -1.09258 0.00484 +H 2.77418 -0.98867 -0.00557 +H 1.35342 2.76876 0.01044 +H 3.45705 4.34539 0.00298 +H 5.04700 0.47581 -0.01409 + +16 +-1590.86 +O 2.20551 -0.34028 1.40919 +C 2.46373 -0.01601 0.05341 +C 2.98756 1.36893 -0.01705 +C 4.14189 1.79118 -0.53987 +C 4.27662 3.26077 -0.37870 +N 2.96991 3.72642 0.11866 +C 2.23011 2.51947 0.54756 +H 1.95919 -1.27889 1.43098 +H 1.53171 -0.10274 -0.51375 +H 3.18528 -0.73597 -0.34713 +H 4.89677 1.16495 -0.99116 +H 5.06419 3.49960 0.34329 +H 4.51556 3.74388 -1.33149 +H 2.46514 4.13168 -0.66724 +H 1.20438 2.55450 0.16620 +H 2.20009 2.47356 1.64110 + +14 +-1480.56 +O 2.15442 -0.50112 -1.32652 +C 2.37782 -0.04410 0.00156 +C 2.89779 1.35005 0.00858 +C 2.15542 2.51686 -0.02371 +N 3.01603 3.58215 -0.00958 +C 4.30501 3.12450 0.03961 +C 4.26517 1.74828 0.04587 +H 1.81912 -1.40860 -1.25248 +H 3.09117 -0.72083 0.48402 +H 1.43124 -0.10017 0.55004 +H 1.08575 2.67392 -0.06949 +H 2.74134 4.55545 -0.03899 +H 5.13845 3.81357 0.05430 +H 5.12740 1.09416 0.06695 + +13 +-1324.54 +O 1.89438 -0.78409 -0.59886 +C 2.02887 0.19236 0.13528 +C 3.11329 1.23073 -0.03649 +C 3.49483 1.47173 -1.48364 +C 3.48292 2.96315 -1.50344 +N 3.01431 3.53810 -0.44533 +N 2.59391 2.54219 0.36929 +H 1.41121 0.28909 1.04534 +H 3.97892 0.95795 0.57603 +H 2.78009 1.09927 -2.22263 +H 4.49903 1.11038 -1.71966 +H 3.85816 3.51493 -2.37705 +H 2.75575 2.75672 1.35516 + +11 +-1189.55 +O 0.92339 -0.11277 0.00684 +C 2.29023 -0.00609 -0.00144 +C 2.94640 1.15542 -0.00234 +C 2.38447 2.46911 0.00485 +C 3.45295 3.26191 0.00023 +N 4.61822 2.53688 -0.00914 +N 4.31986 1.30401 -0.01062 +H 0.69487 -1.05971 0.00530 +H 2.80212 -0.95978 -0.00733 +H 1.34300 2.73330 0.01219 +H 3.46678 4.34116 0.00310 + +15 +-1458.51 +O 3.06696 -1.00220 -0.58130 +C 2.38846 0.05143 0.09768 +C 3.20414 1.33765 0.00583 +C 3.35224 1.85418 -1.41766 +C 3.19403 3.31533 -1.16229 +N 2.76803 3.63790 0.01506 +N 2.54671 2.46934 0.66470 +H 2.51223 -1.79692 -0.49204 +H 2.25679 -0.24526 1.14380 +H 1.39821 0.17196 -0.35587 +H 4.20373 1.18347 0.43197 +H 2.56547 1.52881 -2.10440 +H 4.33687 1.65002 -1.84511 +H 3.41807 4.05000 -1.94830 +H 2.76675 2.53291 1.66013 + +13 +-1350.17 +O 3.23947 -0.74588 -0.77023 +C 2.23329 0.02856 -0.13361 +C 2.71958 1.42141 -0.07371 +C 2.13336 2.58920 0.36439 +C 3.11207 3.58144 0.16454 +N 4.23570 3.08899 -0.35891 +N 3.97196 1.77841 -0.49642 +H 2.88998 -1.65213 -0.82489 +H 2.06196 -0.36806 0.87107 +H 1.31055 -0.03773 -0.71715 +H 1.14019 2.71182 0.77108 +H 3.05227 4.64028 0.37900 +H 4.67787 1.16174 -0.88793 + +12 +-1256.09 +O 1.59554 -0.27355 -0.99521 +C 2.65183 -0.04873 -0.06914 +C 2.87956 1.40552 0.02057 +C 2.21715 2.52436 -0.42698 +C 3.00506 3.59379 0.02782 +N 4.07415 3.17600 0.70963 +O 3.99304 1.79237 0.70449 +H 1.48826 -1.23715 -1.06188 +H 3.54879 -0.56330 -0.42673 +H 2.36063 -0.45560 0.90372 +H 1.30223 2.54872 -0.99878 +H 2.85159 4.65545 -0.10406 + +18 +-1795.05 +C 0.97031 0.10865 0.02356 +C 2.45112 -0.00219 -0.02414 +C 3.21123 -1.10016 -0.10792 +C 2.77567 -2.51871 -0.17256 +C 4.65349 -0.72934 -0.09118 +N 4.68790 0.74265 -0.18999 +C 3.31048 1.21174 0.05564 +H 0.48274 -0.86905 -0.03455 +H 0.60772 0.71333 -0.81398 +H 0.65442 0.58588 0.95696 +H 3.63812 -3.19165 -0.22834 +H 2.16014 -2.69508 -1.06048 +H 2.20127 -2.78959 0.71905 +H 5.12635 -1.05051 0.84257 +H 5.19454 -1.17455 -0.93224 +H 4.92105 0.97674 -1.15409 +H 3.02787 1.95669 -0.69566 +H 3.24532 1.66978 1.04812 + +10 +-1123.47 +O 2.78998 -1.10608 0.06312 +C 2.21543 -0.02297 -0.00508 +C 2.84218 1.26701 0.00776 +C 2.33588 2.54495 -0.06040 +C 3.47339 3.36892 0.00070 +N 4.59965 2.66121 0.09913 +O 4.19989 1.33286 0.10353 +H 1.11517 0.00182 -0.08465 +H 1.30092 2.84063 -0.14202 +H 3.53613 4.44816 -0.02168 + +12 +-1240.76 +O 2.03590 -0.85158 -0.62767 +C 2.11106 0.11387 0.12949 +C 3.07279 1.26136 -0.05890 +C 3.47729 1.48262 -1.49224 +C 3.35941 2.95415 -1.53067 +N 2.76508 3.49856 -0.52606 +O 2.38663 2.45225 0.34488 +H 1.52380 0.13694 1.06321 +H 3.93222 1.11607 0.60431 +H 2.80225 1.04995 -2.23557 +H 4.50039 1.16173 -1.69981 +H 3.73766 3.52555 -2.39002 + +14 +-1374.66 +O 3.17100 -0.98385 -0.62821 +C 2.44191 0.01664 0.07366 +C 3.15108 1.36008 -0.01915 +C 3.30137 1.86026 -1.43639 +C 3.08942 3.29825 -1.17284 +N 2.56966 3.58874 -0.02877 +O 2.37711 2.36412 0.65440 +H 2.69529 -1.82338 -0.49779 +H 2.34359 -0.28539 1.12229 +H 1.43021 0.07757 -0.34281 +H 4.13456 1.30165 0.46425 +H 2.52323 1.51089 -2.12114 +H 4.28728 1.66419 -1.86197 +H 3.32344 4.05128 -1.93745 + +12 +-1254.89 +O 2.90047 -0.83569 -0.87160 +C 2.18261 0.08869 -0.05129 +C 2.87265 1.40124 0.07129 +N 2.27566 2.41767 0.71119 +O 3.16860 3.47472 0.64944 +C 4.28169 3.08562 -0.01768 +C 4.14971 1.77963 -0.40629 +H 2.35944 -1.64226 -0.90862 +H 2.06498 -0.36236 0.93987 +H 1.18970 0.22813 -0.49250 +H 5.05042 3.83608 -0.12588 +H 4.85801 1.17725 -0.95397 + +10 +-1125.07 +O 2.56696 -1.10642 0.10964 +C 2.10534 0.02760 0.01098 +C 2.91979 1.22627 -0.01113 +N 2.35668 2.43951 -0.12105 +O 3.40636 3.34281 -0.11020 +C 4.57822 2.67132 0.00491 +C 4.32975 1.32694 0.07166 +H 1.01756 0.19273 -0.06778 +H 5.46913 3.28229 0.02366 +H 5.04736 0.52573 0.16607 + +12 +-1274.15 +O 0.58387 0.46926 0.56475 +C 1.72550 0.20548 0.18842 +C 2.93816 1.17279 0.11470 +C 2.68127 2.62498 -0.35207 +C 3.51969 3.00445 0.87864 +O 4.17325 3.94048 1.26506 +N 3.37503 1.75762 1.40294 +H 1.95085 -0.81876 -0.15399 +H 3.79148 0.70314 -0.39383 +H 1.64741 2.97883 -0.30399 +H 3.13279 2.89467 -1.30879 +H 4.08467 1.43169 2.04441 + +14 +-1411.89 +O 2.03917 -0.39385 -1.31658 +C 2.00998 0.16875 -0.00986 +C 3.08562 1.23585 0.08183 +C 2.83663 2.55934 -0.68046 +C 3.13982 3.21391 0.67773 +O 3.47950 4.29043 1.10107 +N 2.98049 2.02572 1.32636 +H 1.35260 -1.08327 -1.34521 +H 2.19874 -0.63135 0.71324 +H 1.01042 0.57853 0.16937 +H 4.09970 0.83462 -0.04295 +H 1.81661 2.73962 -1.03107 +H 3.55887 2.78785 -1.46624 +H 3.49566 1.90586 2.18842 + +15 +-1445.16 +O 2.83548 -0.96627 -0.43071 +C 2.06133 0.17947 -0.10343 +C 2.98601 1.32281 0.13205 +C 3.35661 2.25141 -0.97805 +N 2.45060 2.69313 0.09658 +C 2.96172 3.57262 1.01682 +N 2.29628 4.51201 1.59447 +H 2.21338 -1.70948 -0.51631 +H 1.48708 -0.03325 0.80370 +H 1.36426 0.37503 -0.92525 +H 3.70658 1.12006 0.91440 +H 2.85812 2.16589 -1.93395 +H 4.33631 2.70951 -0.98190 +H 4.03082 3.43241 1.25889 +H 1.33702 4.46903 1.23164 + +12 +-1248.46 +O 2.16581 -0.89920 -0.40560 +C 1.81257 0.26865 -0.30672 +C 2.76806 1.31938 0.08952 +C 3.68715 1.91555 -0.91402 +N 2.56800 2.65703 -0.40634 +C 2.76950 3.73859 0.43673 +O 3.59787 3.82152 1.33358 +H 0.77369 0.58502 -0.49571 +H 3.12712 1.24793 1.11123 +H 3.59254 1.64404 -1.95640 +H 4.66324 2.25532 -0.59067 +H 2.06286 4.55225 0.20394 + +14 +-1382.22 +O 1.34089 -0.33138 -0.85713 +C 2.38006 0.60202 -1.11384 +C 2.34211 1.65864 -0.06621 +C 3.13318 1.53579 1.18594 +N 3.51258 2.46208 0.15353 +C 3.38693 3.82865 0.35878 +O 2.49343 4.40668 0.96574 +H 1.34316 -0.96606 -1.59352 +H 2.21572 1.04542 -2.10094 +H 3.33439 0.06471 -1.12388 +H 1.39551 2.18584 -0.03566 +H 3.82738 0.71649 1.30749 +H 2.74444 1.97935 2.09377 +H 4.22466 4.36826 -0.11326 + +18 +-1800.57 +C 1.00595 0.03050 0.02490 +C 2.49076 -0.01100 -0.02292 +C 3.27075 -1.09681 -0.09705 +C 4.72232 -0.73679 -0.08635 +C 4.71571 0.78156 -0.35663 +N 4.98061 1.08321 -1.77398 +C 3.30296 1.24993 0.04638 +H 0.57355 -0.97405 -0.02609 +H 0.61418 0.60881 -0.81768 +H 0.66718 0.49754 0.95482 +H 2.91295 -2.11694 -0.12757 +H 5.15498 -0.95970 0.89522 +H 5.28185 -1.29626 -0.84287 +H 5.48115 1.28966 0.23972 +H 4.25542 0.63861 -2.33943 +H 5.85695 0.64580 -2.05413 +H 2.91601 2.02664 -0.62185 +H 3.29944 1.64215 1.06977 + +15 +-1421.14 +O 2.22602 -0.78590 0.25664 +C 1.85793 0.56979 0.03238 +C 3.09123 1.39022 -0.11573 +C 3.72040 1.58911 -1.46209 +N 3.00012 2.68373 -0.80360 +N 3.93277 3.48565 -0.24991 +C 3.55628 4.71987 -0.24279 +H 1.40093 -1.27657 0.41114 +H 1.27716 0.91814 0.89259 +H 1.22277 0.61104 -0.85905 +H 3.73783 1.31604 0.75110 +H 3.23398 1.16770 -2.33177 +H 4.80041 1.64600 -1.52386 +H 4.22222 5.48764 0.18233 +H 2.58760 5.07018 -0.64301 + +12 +-1275.43 +O 0.80981 -0.07627 -0.15461 +C 1.84976 0.21574 0.44072 +C 2.92058 1.16461 -0.08787 +C 2.57219 2.65653 -0.25133 +N 3.71707 2.94489 0.61929 +C 3.80991 1.65932 1.05641 +O 4.34029 1.20038 2.03737 +H 2.04875 -0.23571 1.42853 +H 3.49746 0.73675 -0.91513 +H 1.62264 2.98632 0.18117 +H 2.69139 3.05841 -1.26026 +H 3.83620 3.68744 1.29668 + +14 +-1410.94 +O 1.81952 -0.37052 -1.18932 +C 2.04496 0.17182 0.10843 +C 3.15351 1.19378 0.01840 +C 2.82204 2.52180 -0.70158 +N 3.36754 3.21224 0.47610 +C 3.30989 2.09454 1.25184 +O 3.29848 1.97307 2.45387 +H 1.17262 -1.09142 -1.08879 +H 2.32807 -0.64645 0.77859 +H 1.10682 0.60922 0.46632 +H 4.11162 0.75228 -0.28749 +H 1.76220 2.74302 -0.86069 +H 3.39334 2.71925 -1.61091 +H 3.06720 4.08334 0.89482 + +14 +-1475.58 +O 0.99338 -0.05332 0.08305 +C 2.21253 0.00728 -0.01860 +C 2.93558 1.27886 0.02106 +C 4.25484 1.41920 -0.12436 +N 4.63230 2.73820 -0.04024 +C 3.43921 3.59394 -0.04663 +C 2.27325 2.61006 0.20178 +H 2.83296 -0.89453 -0.15053 +H 5.00212 0.65459 -0.29864 +H 5.39988 3.01459 -0.64845 +H 3.33401 4.08312 -1.02151 +H 3.49970 4.36014 0.73204 +H 1.46115 2.77722 -0.51219 +H 1.88273 2.71519 1.21947 + +13 +-1342.1 +O 2.14048 -0.87207 -0.52545 +C 2.09779 0.18001 0.10801 +C 3.13758 1.27056 0.00990 +C 3.61667 1.50804 -1.42832 +N 3.67155 2.99474 -1.61505 +C 3.05129 3.45407 -0.57418 +N 2.57288 2.57412 0.34616 +H 1.32744 0.32490 0.88476 +H 3.96608 1.04374 0.68921 +H 2.94289 1.08484 -2.18147 +H 4.61408 1.08360 -1.58129 +H 2.90521 4.52343 -0.35306 +H 2.61626 2.86782 1.31574 + +11 +-1210.11 +O 0.93358 -0.03291 0.00836 +C 2.30214 -0.00399 -0.00214 +C 3.02245 1.11566 -0.00431 +C 2.48597 2.47377 0.00393 +N 3.46481 3.32305 -0.00115 +C 4.58797 2.51335 -0.01233 +N 4.38704 1.22703 -0.01461 +H 0.65210 -0.96654 0.00734 +H 2.76289 -0.98312 -0.00867 +H 1.40844 2.68190 0.01293 +H 5.59613 2.95735 -0.01888 + +15 +-1476.22 +O 3.01946 -1.00978 -0.50480 +C 2.33353 0.10527 0.05548 +C 3.23572 1.33528 0.06418 +C 3.53149 1.87904 -1.34989 +N 3.40411 3.36830 -1.26441 +C 2.86702 3.56034 -0.10103 +N 2.58738 2.48320 0.68054 +H 2.38914 -1.75145 -0.52273 +H 2.03864 -0.15493 1.07781 +H 1.42069 0.28448 -0.52339 +H 4.18263 1.11936 0.57399 +H 2.82196 1.51003 -2.09903 +H 4.54375 1.61012 -1.66897 +H 2.63635 4.54864 0.32715 +H 2.70639 2.60003 1.68009 + +13 +-1360.32 +O 3.22652 -0.74446 -0.77604 +C 2.21609 0.04843 -0.16522 +C 2.76084 1.41034 -0.01605 +C 2.21674 2.57762 0.47391 +N 3.12233 3.60610 0.41088 +C 4.20747 3.08071 -0.11055 +N 4.03720 1.75646 -0.38494 +H 2.84501 -1.63326 -0.87906 +H 1.96694 -0.38309 0.80876 +H 1.32913 0.04853 -0.80557 +H 1.22137 2.73471 0.86928 +H 5.13333 3.60266 -0.31005 +H 4.71166 1.12032 -0.78987 + +12 +-1277.85 +O 1.67381 -0.30328 -1.07296 +C 2.61155 -0.04934 -0.03543 +C 2.91671 1.39111 -0.04620 +C 2.22526 2.53228 -0.38692 +N 3.00899 3.63941 -0.17694 +C 4.13530 3.13411 0.27143 +O 4.15816 1.77712 0.38680 +H 1.55050 -1.26667 -1.10543 +H 3.51059 -0.64504 -0.21960 +H 2.16986 -0.34431 0.92076 +H 1.21677 2.60577 -0.76825 +H 5.03508 3.65939 0.55883 + +10 +-1150.53 +O 2.76741 -1.10754 0.14240 +C 2.21873 -0.01544 0.02111 +C 2.87657 1.25790 0.00552 +C 2.40853 2.54653 -0.12021 +N 3.45252 3.43588 -0.07442 +C 4.50522 2.66378 0.07579 +O 4.24010 1.33081 0.13318 +H 1.12163 0.03105 -0.08817 +H 1.38724 2.88153 -0.24012 +H 5.54324 2.95519 0.15827 + +20 +-1932.05 +C 0.97353 -0.00131 0.03289 +C 2.50294 0.00595 -0.00375 +C 2.97346 0.12827 -1.46408 +C 3.08343 1.13374 0.85024 +C 4.46928 0.62513 1.20198 +N 4.30815 -0.81696 1.37963 +C 3.10134 -1.24243 0.65990 +H 0.59823 -0.08420 1.05898 +H 0.57048 -0.84617 -0.53639 +H 0.56544 0.92111 -0.39513 +H 4.06479 0.10485 -1.55231 +H 2.62392 1.06587 -1.91099 +H 2.58007 -0.69596 -2.07020 +H 2.49705 1.27019 1.76845 +H 3.11827 2.09547 0.32751 +H 5.17348 0.82717 0.38739 +H 4.85853 1.09587 2.10939 +H 5.12924 -1.31103 1.03410 +H 3.33824 -2.02528 -0.07011 +H 2.40982 -1.67821 1.39072 + +11 +-1183.44 +O 1.92908 -0.78342 -0.76911 +C 2.01685 0.11437 0.06375 +C 3.10581 1.13209 0.06491 +C 2.66154 2.48230 0.48992 +N 2.85302 3.39244 -0.40609 +N 3.44944 2.76885 -1.54388 +C 3.58808 1.50912 -1.28587 +H 1.33251 0.13619 0.92933 +H 3.92498 0.78996 0.70069 +H 2.23183 2.66980 1.48305 +H 4.03126 0.77595 -1.97357 + +13 +-1323.87 +O 1.05552 0.27082 -0.72314 +C 2.13012 0.13213 -0.14728 +C 3.14333 1.22052 0.00739 +C 3.63333 1.32778 1.43967 +N 3.81444 2.76944 1.56929 +N 2.99483 3.45481 0.73367 +C 2.61476 2.60400 -0.16448 +H 2.43632 -0.86081 0.22563 +H 3.95847 1.05880 -0.70497 +H 4.57083 0.78779 1.59928 +H 2.89116 0.96780 2.16137 +H 3.75869 3.10545 2.53281 +H 1.98140 2.87082 -1.02304 + +11 +-1189.89 +O 0.90150 -0.07926 0.00653 +C 2.26972 -0.03261 -0.00050 +C 2.95386 1.10643 -0.00110 +C 2.47220 2.47663 0.00502 +N 3.45901 3.32567 0.00189 +N 4.70012 2.56781 -0.00671 +C 4.39279 1.30433 -0.00827 +H 0.61748 -1.01230 0.00485 +H 2.73672 -1.00946 -0.00554 +H 1.40149 2.71724 0.01140 +H 5.09627 0.46231 -0.01420 + +13 +-1317.32 +O 3.07849 -1.11530 -0.36064 +C 2.34473 0.04036 0.03439 +C 3.28005 1.22876 0.05760 +C 2.68038 2.37317 0.79350 +N 2.43723 3.39663 0.04224 +N 2.86604 3.08220 -1.28386 +C 3.34868 1.88254 -1.27635 +H 2.45506 -1.86403 -0.37308 +H 1.92785 -0.15243 1.02878 +H 1.51487 0.17679 -0.66788 +H 4.28004 0.99185 0.42761 +H 2.47486 2.32896 1.87124 +H 3.77175 1.37221 -2.15156 + +15 +-1457.06 +O 2.39864 -0.35489 -1.49642 +C 2.38259 0.09050 -0.14406 +C 3.29190 1.29428 -0.00384 +C 3.47062 1.74338 1.43815 +N 3.42369 3.19392 1.29847 +N 2.71124 3.57439 0.21049 +C 2.65035 2.53130 -0.55233 +H 1.83256 -1.14540 -1.54788 +H 2.73522 -0.73326 0.48510 +H 1.34713 0.32562 0.12486 +H 4.24399 1.15367 -0.52811 +H 4.41886 1.40407 1.86420 +H 2.65050 1.40052 2.07922 +H 3.13383 3.67850 2.14888 +H 2.19005 2.53564 -1.55103 + +13 +-1348.14 +O 2.03044 -0.44647 -1.31184 +C 2.42843 -0.05203 -0.00558 +C 2.89050 1.35524 0.00878 +C 2.13711 2.50704 -0.09291 +N 3.01501 3.54839 -0.03454 +N 4.29102 3.16252 0.12295 +C 4.21629 1.82918 0.12918 +H 1.74356 -1.37174 -1.24820 +H 3.22473 -0.72493 0.32964 +H 1.57280 -0.17482 0.66745 +H 1.07597 2.66829 -0.21533 +H 2.81614 4.54191 -0.09100 +H 5.12929 1.25576 0.22528 + +12 +-1253.78 +O 2.27863 -0.54405 -1.31559 +C 2.37003 -0.03496 0.00686 +C 2.87178 1.35247 0.00339 +C 2.15316 2.52452 -0.00719 +O 2.99711 3.58564 0.00684 +N 4.30522 3.12953 0.01928 +C 4.21151 1.79775 0.00221 +H 1.92879 -1.44804 -1.24762 +H 3.04081 -0.68375 0.58035 +H 1.37655 -0.08526 0.46538 +H 1.10103 2.76689 -0.02362 +H 5.12007 1.21208 -0.00631 + +10 +-1125.81 +O 2.66945 -1.13491 0.06693 +C 2.14473 -0.02884 0.00342 +C 2.89253 1.19674 0.00261 +C 2.39082 2.47261 -0.06524 +O 3.41199 3.36613 -0.04091 +N 4.61578 2.68414 0.04432 +C 4.28618 1.38998 0.06925 +H 1.04784 0.07421 -0.05735 +H 1.40208 2.90238 -0.13099 +H 5.06986 0.64701 0.13448 + +12 +-1278.92 +O 1.45449 -0.30078 -0.90272 +C 2.56509 -0.05401 -0.04327 +C 2.96023 1.37642 -0.02472 +C 2.27125 2.48144 -0.47078 +O 3.03420 3.58498 -0.23826 +C 4.15739 3.08439 0.34305 +N 4.17226 1.77986 0.50143 +H 1.31464 -1.26243 -0.89566 +H 3.40523 -0.66504 -0.38852 +H 2.29265 -0.37340 0.96727 +H 1.31114 2.63926 -0.94011 +H 4.92004 3.79959 0.61646 + +10 +-1148.1 +O 2.69234 -1.13975 0.12387 +C 2.19540 -0.02251 0.01932 +C 2.94116 1.21931 0.01265 +C 2.40922 2.48394 -0.10311 +O 3.43164 3.38371 -0.06727 +C 4.54234 2.60959 0.06983 +N 4.31472 1.31770 0.12303 +H 1.10247 0.09092 -0.07926 +H 1.41525 2.89408 -0.20997 +H 5.49146 3.12447 0.12106 + +20 +-1916.53 +C 0.94694 -0.02075 0.22820 +C 2.44389 -0.00747 -0.07770 +C 2.69931 0.01804 -1.58422 +C 3.22891 1.07159 0.72197 +C 4.12922 -0.02208 1.31954 +N 5.42737 0.00089 0.64688 +C 3.24169 -1.10412 0.68331 +H 0.75573 -0.03921 1.30675 +H 0.46733 -0.90281 -0.20940 +H 0.45744 0.86944 -0.18091 +H 3.76664 0.02352 -1.82151 +H 2.25594 0.91071 -2.03826 +H 2.25924 -0.86086 -2.06739 +H 2.63050 1.58636 1.48361 +H 3.72096 1.84458 0.12082 +H 4.18745 -0.03896 2.41112 +H 5.39047 0.08663 -0.36758 +H 6.00055 -0.82007 0.83765 +H 3.74355 -1.84915 0.05583 +H 2.64985 -1.65243 1.42640 + +16 +-1515.25 +O 1.39291 -0.79268 0.70194 +C 1.49348 0.51490 0.13586 +C 2.94032 0.94614 0.13020 +C 3.64442 0.83863 1.46420 +O 3.92772 -0.52705 1.74920 +C 3.75495 0.71522 -1.12541 +N 3.30258 2.05688 -0.77553 +H 0.45327 -1.04098 0.64127 +H 0.89458 1.20194 0.74302 +H 1.07263 0.48296 -0.87508 +H 3.02248 1.24453 2.26999 +H 4.59649 1.38070 1.47079 +H 3.09393 -1.00863 1.55930 +H 3.27679 0.25730 -1.98241 +H 4.81600 0.51379 -1.03167 +H 4.07826 2.60649 -0.39961 + +12 +-1238.37 +O 1.03011 0.38977 -0.76521 +C 2.01711 0.24181 -0.04972 +C 3.16683 1.20228 -0.02352 +C 3.78746 1.31762 1.34482 +O 3.22381 2.49991 1.92390 +N 2.79303 3.33700 0.86779 +C 2.75679 2.60938 -0.19568 +H 2.14553 -0.68869 0.52957 +H 3.89568 0.88751 -0.77421 +H 4.87203 1.46064 1.28080 +H 3.58607 0.46712 2.00267 +H 2.42677 2.98623 -1.17419 + +14 +-1372.49 +O 2.45106 -0.38939 -1.50830 +C 2.39018 0.07727 -0.16485 +C 3.30255 1.27508 -0.01724 +C 3.42663 1.75718 1.40648 +O 3.48007 3.18545 1.31909 +N 2.80393 3.56592 0.13383 +C 2.71038 2.50610 -0.59445 +H 1.88293 -1.17829 -1.56839 +H 2.71404 -0.73806 0.49026 +H 1.34749 0.32450 0.06289 +H 4.27298 1.11667 -0.49912 +H 4.33711 1.38795 1.88714 +H 2.56683 1.48581 2.02940 +H 2.27206 2.50540 -1.60292 + +12 +-1283.06 +O 1.20767 0.45939 -0.90895 +C 2.07255 0.23179 -0.06950 +C 3.18993 1.17193 0.17708 +N 3.68048 1.89045 -1.00752 +C 2.98430 2.65785 0.02705 +C 3.75724 3.54377 0.84455 +C 4.40363 4.28958 1.52894 +H 2.06229 -0.68399 0.54374 +H 3.95810 0.82487 0.85809 +H 3.04243 1.73514 -1.79536 +H 1.99255 3.00883 -0.24449 +H 4.98317 4.95334 2.12711 + +16 +-1568.62 +O 1.42805 0.51910 -1.27281 +C 2.14683 0.13026 -0.10433 +C 3.26205 1.09060 0.16834 +N 3.77513 1.94511 -0.90529 +C 3.01899 2.58070 0.17488 +C 3.77791 3.41725 1.10302 +C 3.43767 3.68969 2.36939 +H 0.76984 -0.17735 -1.43711 +H 2.55205 -0.87292 -0.26842 +H 1.45530 0.10085 0.74268 +H 3.99819 0.68552 0.85199 +H 3.16516 1.82376 -1.72184 +H 2.03669 2.95449 -0.09955 +H 4.69623 3.85491 0.71602 +H 2.53171 3.28709 2.81131 +H 4.06421 4.32522 2.98617 + +14 +-1409.99 +O 2.54736 -0.64498 -1.00524 +C 2.39009 0.06785 0.21482 +C 3.38277 1.18525 0.27100 +N 3.59556 2.06040 -0.88922 +C 2.90340 2.61991 0.26316 +C 3.59887 3.56929 1.07953 +C 4.18486 4.36254 1.76420 +H 2.02075 -1.45843 -0.92963 +H 2.55171 -0.61912 1.05167 +H 1.36010 0.43581 0.26324 +H 4.28805 0.91555 0.80025 +H 2.95622 1.76768 -1.63112 +H 1.84595 2.81246 0.11463 +H 4.71620 5.06539 2.36268 + +11 +-1189.09 +O 1.21374 0.46088 -0.85717 +C 2.09778 0.23318 -0.03928 +C 3.19885 1.19542 0.19374 +N 3.71540 1.86254 -1.01017 +C 2.97413 2.67123 -0.02836 +C 3.66385 3.59260 0.83009 +N 4.20106 4.32469 1.55362 +H 2.11960 -0.69238 0.55921 +H 3.95466 0.88528 0.90665 +H 3.10492 1.65998 -1.81022 +H 1.98954 2.99493 -0.35135 + +13 +-1321.91 +O 1.85509 0.00523 -0.91457 +C 2.57700 -0.01583 0.31403 +C 3.41724 1.21505 0.43705 +N 3.89364 1.90389 -0.76357 +C 2.86638 2.57064 0.05809 +C 3.20707 3.69850 0.88167 +N 3.45295 4.59960 1.56988 +H 1.39346 -0.84948 -0.98063 +H 3.21333 -0.90636 0.32674 +H 1.86375 -0.07445 1.14158 +H 4.12279 1.15023 1.25759 +H 3.44504 1.47611 -1.58179 +H 1.88105 2.61478 -0.39389 + +16 +-1517.23 +O 1.40655 0.33115 -0.88644 +C 2.52653 0.01788 -0.06096 +C 3.39730 1.22479 0.10715 +N 3.27994 2.35160 -0.83272 +C 2.81602 2.54761 0.54918 +C 3.58500 3.46046 1.45389 +O 4.92715 3.60553 0.99823 +H 0.93947 -0.50676 -1.04805 +H 3.09316 -0.78732 -0.53868 +H 2.16293 -0.32888 0.91102 +H 4.39843 0.97069 0.43584 +H 2.47664 2.15488 -1.44504 +H 1.74539 2.62260 0.69828 +H 3.60417 3.06785 2.47444 +H 3.12359 4.45243 1.47082 +H 4.86914 3.48863 0.02725 + +12 +-1251.2 +O 1.39653 0.39682 -1.08804 +C 1.89141 0.37819 0.03363 +C 3.07306 1.20543 0.37287 +N 4.00221 1.46975 -0.74258 +C 3.21828 2.58753 -0.20389 +C 3.99262 3.59444 0.54644 +O 3.56555 4.04890 1.60012 +H 1.48570 -0.25154 0.84281 +H 3.53289 1.00515 1.33399 +H 3.57428 1.13410 -1.61496 +H 2.42213 2.97357 -0.82979 +H 4.94977 3.92103 0.10669 + +20 +-1920.36 +C 0.99067 -0.01157 0.11615 +C 2.50320 0.00448 0.01988 +C 3.24259 1.06754 0.87583 +C 4.28850 -0.01017 1.25498 +C 4.79784 -0.03546 2.67679 +N 5.38218 0.02756 0.27488 +C 3.26241 -1.08673 0.82137 +H 0.58192 -0.88206 -0.40670 +H 0.56696 0.88653 -0.34438 +H 0.65160 -0.05104 1.15631 +H 2.81556 0.03447 -1.03357 +H 2.65550 1.42547 1.73152 +H 3.60376 1.94452 0.32881 +H 3.97033 -0.05758 3.39411 +H 5.40154 0.85166 2.89843 +H 5.41654 -0.92058 2.86190 +H 5.09118 0.07061 -0.70077 +H 6.01969 -0.76518 0.34099 +H 3.63962 -1.92787 0.23073 +H 2.68324 -1.49828 1.65807 + +23 +-2189.38 +C 1.00911 -0.84361 1.29807 +C 2.32745 -0.38188 1.90361 +C 2.75231 1.04392 1.48438 +C 1.68466 2.11794 1.78431 +C 1.33132 2.28417 3.25589 +C 4.13101 1.35441 2.10842 +C 4.71961 2.69113 1.68096 +H 0.84342 -1.90140 1.52750 +H 1.01318 -0.72872 0.21127 +H 0.16336 -0.28448 1.70577 +H 3.10791 -1.08721 1.58829 +H 2.26881 -0.45874 2.99615 +H 2.88610 1.03223 0.39342 +H 0.76773 1.88699 1.22830 +H 2.01727 3.08574 1.39185 +H 0.92340 1.36253 3.67853 +H 0.57048 3.06365 3.36821 +H 2.20091 2.58424 3.84666 +H 4.83656 0.56735 1.81363 +H 4.07330 1.32007 3.20276 +H 4.74988 2.77759 0.59030 +H 5.74449 2.78556 2.05602 +H 4.14622 3.53114 2.08266 + +14 +-1383.1 +O 2.21088 0.03259 -1.33409 +C 2.22456 0.11327 0.09019 +C 3.21720 1.13962 0.53686 +N 4.31629 1.53887 -0.35057 +C 3.24063 2.50858 -0.09265 +C 3.62778 3.67544 0.72566 +O 2.78942 4.28992 1.37332 +H 1.56850 -0.66096 -1.56503 +H 2.49703 -0.86965 0.48734 +H 1.22125 0.37483 0.44031 +H 3.44891 1.05923 1.59238 +H 4.15881 1.08484 -1.25976 +H 2.56953 2.71440 -0.91807 +H 4.69117 3.96827 0.71389 + +16 +-1515.56 +O 1.89571 -0.04603 -1.31091 +C 2.19701 0.18780 0.06376 +C 3.41585 1.11024 0.16241 +N 3.25300 2.40239 -0.56470 +C 2.80042 3.03988 0.68975 +C 3.55421 1.93383 1.47221 +O 4.90391 2.25603 1.88567 +H 1.19564 -0.72018 -1.33919 +H 2.40871 -0.77108 0.54750 +H 1.30971 0.62533 0.53219 +H 4.32916 0.57838 -0.13241 +H 2.55892 2.34601 -1.31385 +H 3.16914 4.05900 0.83510 +H 1.71363 3.03476 0.83182 +H 2.99770 1.53549 2.32715 +H 5.30957 2.61119 1.07164 + +12 +-1257.54 +O 0.86419 0.56849 0.47737 +C 2.01787 0.21976 0.22004 +C 3.21254 1.16041 -0.06428 +N 2.82998 2.56823 -0.33025 +C 3.33974 3.07105 0.95827 +C 3.80546 1.64208 1.25370 +O 4.39806 1.09901 2.16325 +H 2.25896 -0.85525 0.15484 +H 3.94915 0.75328 -0.76105 +H 1.81506 2.68303 -0.42808 +H 4.15107 3.79673 0.87203 +H 2.57107 3.43534 1.64383 + +14 +-1389.73 +O 2.13080 -0.12541 -1.38504 +C 2.28150 0.15818 0.00546 +C 3.39999 1.17612 0.19888 +N 3.21282 2.43821 -0.55074 +C 2.89204 3.24411 0.63468 +C 3.26538 2.01438 1.47605 +O 3.33264 1.77656 2.66471 +H 1.49947 -0.86266 -1.45881 +H 2.51789 -0.77224 0.53185 +H 1.32084 0.53378 0.37464 +H 4.39744 0.74534 0.06151 +H 2.48662 2.37556 -1.26746 +H 3.54034 4.10968 0.78502 +H 1.84122 3.53133 0.72304 + +14 +-1458.07 +O 1.03975 0.38622 -0.78919 +C 1.98622 0.31754 -0.00601 +C 3.20599 1.23752 -0.03440 +N 3.79319 1.31570 1.33314 +C 3.48997 2.66930 1.84475 +C 3.00089 3.43859 0.67489 +C 2.84089 2.63697 -0.37796 +H 2.04222 -0.51605 0.71589 +H 3.94171 0.81541 -0.72589 +H 4.80620 1.26040 1.22579 +H 4.38908 3.12411 2.27222 +H 2.72044 2.61371 2.62108 +H 2.77311 4.49461 0.69574 +H 2.45886 2.93733 -1.34371 + +16 +-1590.5 +O 2.29235 -0.35385 -1.46357 +C 2.30533 0.17666 -0.13631 +C 3.34020 1.30890 -0.01614 +N 3.52783 1.71218 1.40118 +C 3.13924 3.13037 1.51104 +C 2.80050 3.56998 0.13682 +C 2.90877 2.55429 -0.71878 +H 1.60613 -1.04281 -1.47749 +H 2.56274 -0.64488 0.54128 +H 1.29522 0.52487 0.10836 +H 4.29748 0.98019 -0.43843 +H 4.52359 1.64615 1.60728 +H 3.96455 3.72361 1.91853 +H 2.27489 3.22903 2.17488 +H 2.49748 4.57389 -0.12137 +H 2.71165 2.59894 -1.78022 + +13 +-1348.23 +O 1.03959 0.06884 0.08383 +C 2.26110 0.04462 0.04828 +C 3.03793 1.33760 0.05339 +N 4.29277 1.35032 -0.31542 +C 4.66216 2.79751 -0.21716 +C 3.34499 3.57703 -0.08605 +N 2.46350 2.54040 0.38852 +H 2.87589 -0.86695 -0.00201 +H 5.29498 2.93932 0.66612 +H 5.22207 3.11038 -1.10367 +H 3.01006 3.94288 -1.06235 +H 3.42309 4.41461 0.61185 +H 1.46530 2.61580 0.21225 + +15 +-1479.55 +O 1.62329 -0.26782 0.94442 +C 2.49509 -0.04167 -0.15580 +C 3.04650 1.37328 -0.11918 +N 3.97416 1.77724 -0.94898 +C 4.17812 3.20940 -0.57995 +C 2.99480 3.59849 0.31458 +N 2.55780 2.30030 0.77040 +H 2.16978 -0.14003 1.74101 +H 1.93355 -0.17998 -1.08406 +H 3.31773 -0.76220 -0.12396 +H 5.12829 3.30320 -0.04208 +H 4.22081 3.83480 -1.47720 +H 2.20497 4.08046 -0.27166 +H 3.29064 4.25421 1.13774 +H 1.58012 2.18500 1.02261 + +11 +-1236.15 +O 2.63682 -1.07261 0.07002 +C 2.13366 0.04775 0.00963 +C 2.88888 1.27188 -0.00596 +N 2.35538 2.47672 -0.07061 +C 3.41609 3.34766 -0.06149 +C 4.60731 2.66547 0.00946 +N 4.25789 1.34477 0.04425 +H 1.03830 0.17102 -0.03718 +H 3.26526 4.41899 -0.10648 +H 5.63677 2.99346 0.03723 +H 4.87537 0.54454 0.09736 + +13 +-1361.94 +O 2.71773 -0.72067 -1.04586 +C 2.39925 -0.08958 0.18994 +C 2.83793 1.32380 0.08729 +N 2.07950 2.40149 0.10857 +C 2.93776 3.46173 -0.02963 +C 4.23479 3.02575 -0.15017 +N 4.15852 1.66276 -0.07983 +H 2.18537 -0.25703 -1.71895 +H 2.92515 -0.60939 0.99560 +H 1.32191 -0.16685 0.36327 +H 2.57513 4.48142 -0.03961 +H 5.17194 3.54767 -0.28149 +H 4.92262 1.00453 -0.16100 + +20 +-1916.78 +C 0.91972 0.01316 0.07805 +C 2.43363 0.02950 0.02286 +C 3.14827 1.04782 0.94515 +C 4.22661 -0.03423 1.22316 +C 5.48524 -0.00700 0.35919 +N 6.36059 1.08744 0.76956 +C 3.16635 -1.08724 0.80502 +H 0.52410 -0.84041 -0.48114 +H 0.50890 0.92560 -0.36543 +H 0.55303 -0.05741 1.10728 +H 2.78150 0.10103 -1.01705 +H 2.57634 1.32555 1.83927 +H 3.48767 1.96365 0.45334 +H 4.49099 -0.11459 2.28620 +H 5.24163 0.10081 -0.70344 +H 6.02979 -0.94975 0.47697 +H 5.90289 1.97941 0.58404 +H 7.20168 1.07863 0.19328 +H 3.52647 -1.92503 0.20076 +H 2.59994 -1.48972 1.65413 + +12 +-1278.89 +O 2.50306 -0.47260 -1.33162 +C 2.41158 0.03217 -0.00067 +C 2.82331 1.45947 -0.00370 +N 2.07896 2.54014 0.14860 +C 2.98012 3.57067 0.07445 +C 4.24631 3.07347 -0.09867 +O 4.16413 1.71509 -0.13931 +H 2.16920 -1.38390 -1.30564 +H 3.06410 -0.55930 0.64840 +H 1.37721 -0.06716 0.34217 +H 2.67201 4.60401 0.15100 +H 5.23174 3.50171 -0.20355 + +10 +-1148.58 +O 2.67848 -1.07691 0.05516 +C 2.17828 0.04614 0.00830 +C 2.88700 1.30025 -0.00305 +N 2.32847 2.49710 -0.05380 +C 3.40016 3.35545 -0.04260 +C 4.57061 2.64217 0.01473 +O 4.25646 1.31738 0.04077 +H 1.08124 0.15304 -0.03009 +H 3.27271 4.42876 -0.07605 +H 5.62137 2.89060 0.04192 + +13 +-1335.03 +O 1.06718 0.00319 0.07568 +C 2.28558 0.03518 0.01209 +C 3.01249 1.33996 0.04590 +N 4.30040 1.41968 -0.08433 +N 4.58721 2.73785 0.05903 +C 3.40455 3.57763 -0.11972 +C 2.28306 2.62313 0.24956 +H 2.93135 -0.85223 -0.07455 +H 5.38485 3.03795 -0.50459 +H 3.31577 3.88729 -1.16713 +H 3.42568 4.46764 0.51484 +H 1.41917 2.71208 -0.41241 +H 1.98534 2.70905 1.29857 + +11 +-1192.91 +O 2.64387 -1.03561 0.10592 +C 2.09407 0.05002 0.01331 +C 2.91055 1.29321 -0.01365 +N 2.40301 2.48105 -0.10985 +N 3.49445 3.40570 -0.10342 +C 4.59417 2.73032 -0.00435 +C 4.38745 1.25945 0.06908 +H 1.00640 0.20318 -0.05501 +H 5.59760 3.17521 0.02491 +H 4.84142 0.75622 -0.78496 +H 4.74272 0.86017 1.01937 + +15 +-1461.54 +O 2.20962 -0.52931 1.18554 +C 2.26174 0.04172 -0.11088 +C 2.84648 1.42227 -0.03292 +N 4.09411 1.68069 -0.28461 +N 4.25605 2.99941 -0.01715 +C 2.98217 3.70749 0.04108 +C 2.03324 2.59069 0.42763 +H 3.13330 -0.58533 1.49462 +H 1.24729 0.09574 -0.51472 +H 2.87043 -0.59438 -0.76003 +H 4.94092 3.44733 -0.62802 +H 2.72474 4.10736 -0.94603 +H 2.99023 4.52448 0.76726 +H 1.07595 2.64508 -0.09509 +H 1.88258 2.52034 1.50888 + +13 +-1324.15 +O 2.53971 -0.73354 -1.09147 +C 2.39886 -0.09984 0.16848 +C 2.89339 1.30813 0.07274 +N 2.12303 2.34742 -0.03941 +N 2.95780 3.50240 -0.13864 +C 4.18971 3.11174 -0.10098 +C 4.34090 1.64164 0.03602 +H 1.90691 -0.29800 -1.69296 +H 2.99348 -0.64502 0.90628 +H 1.34769 -0.12020 0.46997 +H 5.05858 3.77981 -0.16113 +H 4.84011 1.21431 -0.83400 +H 4.84652 1.37954 0.96569 + +12 +-1246.66 +O 1.04554 0.00947 0.13630 +C 2.25521 0.03955 -0.01960 +C 2.98446 1.34254 -0.00054 +N 4.26287 1.41726 -0.16966 +O 4.58673 2.79406 -0.05669 +C 3.36755 3.53722 -0.20102 +C 2.27700 2.61049 0.26920 +H 2.88968 -0.84561 -0.18201 +H 3.25030 3.80208 -1.25729 +H 3.42009 4.45427 0.39164 +H 1.34814 2.72320 -0.29220 +H 2.09302 2.69654 1.34391 + +14 +-1376.46 +O 2.21466 -0.52745 1.20325 +C 2.20257 0.03872 -0.09551 +C 2.80407 1.41285 -0.04575 +N 4.04985 1.64584 -0.31017 +O 4.25412 3.03153 -0.09426 +C 2.96560 3.65523 -0.05129 +C 2.02968 2.58213 0.43347 +H 3.15314 -0.63251 1.44823 +H 1.16880 0.10295 -0.44479 +H 2.77003 -0.60307 -0.77535 +H 2.71198 3.99315 -1.06200 +H 2.99213 4.52010 0.61718 +H 1.03235 2.64770 -0.00363 +H 1.96921 2.54444 1.52482 + +16 +-1509.49 +O 1.85447 -0.36107 -1.28922 +C 2.28960 0.01114 0.01891 +C 3.12362 1.28669 -0.05859 +O 4.37733 1.01882 -0.75032 +C 2.34140 2.54806 -0.50960 +N 2.98792 3.31409 0.58238 +C 3.26766 2.04347 1.28824 +H 1.65317 -1.31186 -1.26163 +H 2.88260 -0.80825 0.43996 +H 1.39756 0.14433 0.63973 +H 4.72433 1.89675 -0.97876 +H 1.25163 2.48433 -0.40753 +H 2.57278 2.91642 -1.51379 +H 3.82858 3.81273 0.29132 +H 4.25742 1.99775 1.75313 +H 2.51822 1.79578 2.04907 + +18 +-1713.92 +O 2.36144 0.91866 -1.66577 +C 2.31933 1.73966 -0.50465 +C 3.14919 1.10425 0.60279 +C 4.63252 1.17250 0.26602 +C 5.34035 2.54451 0.38641 +C 6.48357 1.73899 1.02356 +N 5.47880 0.72149 1.40844 +H 1.75749 1.31535 -2.31709 +H 1.27486 1.81897 -0.18610 +H 2.68566 2.73691 -0.76683 +H 2.85188 0.05598 0.72622 +H 2.94419 1.62462 1.54629 +H 4.87977 0.64540 -0.66653 +H 4.86044 3.25426 1.07104 +H 5.57548 3.05104 -0.55286 +H 7.23001 1.37367 0.30844 +H 6.99461 2.21966 1.86159 +H 5.79993 -0.24275 1.33741 + +20 +-1937.27 +C 0.98270 0.01244 0.00777 +C 2.50066 0.01684 0.04269 +C 3.08144 1.12342 0.92084 +C 4.51130 0.65236 1.13594 +C 4.35123 -0.84628 1.39844 +N 5.54730 -1.59370 1.03581 +C 3.10207 -1.27501 0.61334 +H 0.61349 -0.80772 -0.61619 +H 0.60429 0.95194 -0.40810 +H 0.55868 -0.10764 1.01046 +H 2.87405 0.14928 -0.98216 +H 2.55206 1.18962 1.87847 +H 3.03927 2.10269 0.43499 +H 5.10216 0.84122 0.23025 +H 4.99821 1.16960 1.96839 +H 4.16371 -0.99976 2.46847 +H 5.74814 -1.46264 0.04484 +H 5.37413 -2.59117 1.15537 +H 3.32680 -1.97744 -0.19809 +H 2.40344 -1.78574 1.28873 + +16 +-1583.64 +O 3.02296 2.70037 -1.49552 +C 2.37432 2.06926 -0.66633 +C 2.95473 1.03000 0.25438 +C 4.45721 0.86187 0.11054 +C 5.35748 1.96107 0.72208 +C 6.22604 0.78626 1.19825 +N 5.01530 -0.06616 1.13701 +H 1.28810 2.23274 -0.56353 +H 2.44565 0.08607 0.02799 +H 2.68318 1.31739 1.27706 +H 4.75404 0.57987 -0.90964 +H 4.90049 2.53448 1.53742 +H 5.82731 2.64951 0.01548 +H 7.00929 0.49091 0.49014 +H 6.66409 0.89164 2.19404 +H 5.18927 -1.01405 0.80479 + +18 +-1707.17 +O 2.65399 3.52958 -0.40297 +C 2.31747 2.16630 -0.61536 +C 3.04402 1.29365 0.39935 +C 4.54016 1.26817 0.11521 +C 5.38318 2.48553 0.56045 +N 6.45084 1.53946 0.97276 +C 5.41158 0.49353 1.12692 +H 2.14823 4.05299 -1.04834 +H 2.58319 1.89332 -1.64148 +H 1.23528 2.06072 -0.48966 +H 2.64902 0.27319 0.33626 +H 2.85522 1.66232 1.41468 +H 4.75392 0.96172 -0.91969 +H 4.97101 3.05991 1.39868 +H 5.67025 3.17995 -0.23430 +H 7.11069 1.33929 0.22075 +H 5.72070 -0.50826 0.81460 +H 5.00686 0.43396 2.14428 + +16 +-1577.99 +O 3.01679 2.83797 -1.36566 +C 2.35945 2.19485 -0.55416 +C 2.92334 1.10408 0.31787 +C 4.40428 0.84928 0.10245 +C 5.38900 1.90641 0.64609 +N 6.26681 0.80005 1.09517 +C 5.08836 -0.09446 1.11205 +H 1.28176 2.39288 -0.42101 +H 2.35405 0.19309 0.10305 +H 2.71975 1.38439 1.35758 +H 4.62408 0.56366 -0.93688 +H 5.00939 2.51663 1.47420 +H 5.83419 2.56890 -0.10173 +H 6.95823 0.53805 0.39075 +H 5.27902 -1.11040 0.75389 +H 4.60772 -0.15484 2.09569 + +18 +-1712.3 +O 3.99920 1.50653 2.39521 +C 3.37473 2.65035 1.83114 +C 3.08175 2.41357 0.35554 +C 4.32043 2.09884 -0.48828 +C 5.33774 3.19970 -0.47805 +C 5.96417 3.66596 -1.76926 +N 5.00469 4.50155 -1.05241 +H 4.09195 1.67582 3.34863 +H 4.02699 3.51626 1.97714 +H 2.43840 2.83247 2.36837 +H 2.56566 3.29121 -0.05206 +H 2.39422 1.56326 0.26477 +H 3.99151 1.89374 -1.51433 +H 4.79469 1.17693 -0.13070 +H 5.94881 3.20115 0.41788 +H 5.61483 3.24866 -2.70531 +H 6.99633 3.99095 -1.75876 +H 5.48350 5.25302 -0.55213 + +16 +-1583.12 +O 4.51075 0.60564 1.93059 +C 3.41574 1.12700 1.74980 +C 2.99226 1.82779 0.48283 +C 4.13261 2.04690 -0.50434 +C 5.15738 3.02203 0.00161 +C 5.68187 4.11071 -0.89805 +N 4.77794 4.41809 0.20805 +H 2.63628 1.07102 2.53026 +H 2.53543 2.78144 0.76793 +H 2.21581 1.20947 0.01933 +H 3.70805 2.40298 -1.45133 +H 4.63281 1.09605 -0.72602 +H 5.83395 2.58507 0.72910 +H 5.26244 4.22527 -1.89026 +H 6.71181 4.42473 -0.78717 +H 5.29680 4.81524 0.99598 + +12 +-1279.43 +O 2.32842 -0.77261 -0.93671 +C 2.33930 0.04768 -0.02749 +C 1.48201 -0.11785 1.12458 +C 0.76864 -0.26045 2.08147 +C 3.28857 1.18764 -0.02382 +C 3.31173 2.13470 -1.19768 +N 2.70861 2.53836 0.06552 +H 0.12959 -0.38856 2.92397 +H 4.22029 1.01804 0.50222 +H 2.62846 1.95503 -2.01991 +H 4.24995 2.60279 -1.46710 +H 3.32943 3.16255 0.58401 + +14 +-1442.18 +O 1.17416 -0.53068 0.02479 +C 2.37476 -0.29283 -0.00435 +C 2.87816 1.09286 -0.03172 +C 4.19524 1.33834 -0.07721 +C 4.80378 2.66750 -0.10501 +C 4.99741 3.41558 1.18899 +N 6.12217 2.78873 0.50611 +H 3.13344 -1.09267 -0.01316 +H 2.13316 1.87899 -0.00964 +H 4.89364 0.50256 -0.09916 +H 4.64447 3.24136 -1.01247 +H 4.69135 2.95279 2.11936 +H 4.95843 4.49752 1.17325 +H 6.68531 3.48596 0.01594 + +12 +-1282.06 +O 0.85887 0.20487 -0.05387 +C 2.07673 0.09658 -0.05296 +C 2.93051 1.25528 -0.01710 +C 3.65117 2.21712 0.01201 +C 4.51138 3.35987 0.04877 +C 4.70730 4.16486 -1.21090 +N 3.90847 4.68076 -0.10814 +H 2.59547 -0.87446 -0.07879 +H 5.34703 3.30621 0.73960 +H 4.15673 3.89103 -2.10277 +H 5.66670 4.63607 -1.38145 +H 4.42444 5.37558 0.43231 + +16 +-1571. +O 1.91833 -0.28071 0.82478 +C 2.89459 -0.09689 -0.20089 +C 2.33160 -0.49190 -1.54089 +C 1.08956 -0.92026 -1.79719 +C 3.43174 1.31536 -0.15619 +C 2.57262 2.49311 0.23785 +N 3.59374 1.97674 1.14929 +H 2.25698 0.24527 1.57589 +H 3.72082 -0.78031 0.02850 +H 3.03226 -0.43573 -2.37277 +H 0.34858 -1.01272 -1.00801 +H 0.78848 -1.19939 -2.80306 +H 4.22627 1.47835 -0.87655 +H 1.54327 2.32088 0.52725 +H 2.76909 3.45747 -0.21615 +H 4.42035 2.58176 1.14334 + +14 +-1408.72 +O 1.18688 0.29862 0.03192 +C 2.55508 -0.07807 -0.03456 +C 2.81113 -0.77903 -1.29722 +C 3.01312 -1.36209 -2.32848 +C 3.40470 1.15890 -0.09376 +C 3.64580 1.96960 1.15915 +N 4.72214 1.19806 0.55385 +H 1.05421 0.67565 0.91607 +H 2.79173 -0.71426 0.82524 +H 3.18714 -1.88009 -3.24320 +H 3.28667 1.71614 -1.01814 +H 3.28016 1.59875 2.10847 +H 3.71168 3.04728 1.07379 +H 5.35823 1.79451 0.02009 + +15 +-1555.23 +C 0.94675 -0.04314 -0.00998 +C 2.41926 0.08626 -0.00012 +C 3.24958 1.18452 0.00751 +C 4.56120 0.65656 0.01490 +C 5.84518 1.39605 0.02526 +N 4.55299 -0.68130 0.01227 +N 3.24932 -1.00002 0.00292 +H 0.46612 0.94039 -0.00194 +H 0.60177 -0.59531 0.87009 +H 0.61223 -0.57586 -0.90591 +H 2.95490 2.22444 0.00774 +H 5.67791 2.47768 0.01221 +H 6.44570 1.13587 -0.85237 +H 6.42086 1.15317 0.92422 +H 2.99705 -1.98265 -0.00082 + +16 +-1567.71 +O 2.01852 -0.78446 0.72159 +C 2.84342 -0.29724 -0.32353 +C 3.05836 1.15838 -0.08692 +C 4.26379 1.74478 -0.00612 +C 4.49993 3.16691 0.23681 +C 4.47899 3.67769 1.65332 +N 5.73452 3.51986 0.92954 +H 1.96028 -1.74696 0.60466 +H 2.32996 -0.45210 -1.27686 +H 3.78216 -0.85963 -0.32636 +H 2.16119 1.75960 0.03607 +H 5.15390 1.12850 -0.12314 +H 4.18982 3.83780 -0.55764 +H 4.30377 2.97680 2.46082 +H 4.14090 4.68990 1.83294 +H 6.08250 4.42219 0.60301 + +16 +-1568.18 +O 2.50993 -0.57985 1.33016 +C 2.32042 -0.03257 0.03126 +C 2.84862 1.38040 0.00971 +C 2.02859 2.40813 -0.27953 +C 4.27504 1.53171 0.34845 +C 5.31539 1.17978 -0.68553 +N 5.05830 2.56691 -0.33191 +H 2.07496 -1.44810 1.33066 +H 1.25158 -0.07347 -0.20566 +H 2.85708 -0.65343 -0.69353 +H 0.97938 2.26285 -0.51173 +H 2.40286 3.42788 -0.28988 +H 4.51661 1.35741 1.39215 +H 4.99789 0.88365 -1.67804 +H 6.25372 0.75550 -0.35055 +H 5.77276 2.92886 0.30052 + +14 +-1411.91 +O 1.00072 -0.00841 -0.03307 +C 2.42000 0.00000 0.00000 +C 2.90202 1.36117 0.00000 +C 3.29930 2.48307 0.00000 +C 3.88873 3.78668 0.04718 +C 3.79504 4.67713 -1.16349 +N 3.02197 4.96011 0.03903 +H 0.72587 -0.93912 -0.01641 +H 2.78746 -0.54582 -0.87441 +H 2.74655 -0.53062 0.89969 +H 4.78664 3.87186 0.65378 +H 3.22700 4.33927 -2.01897 +H 4.62357 5.33827 -1.38129 +H 3.44429 5.71182 0.58587 + +10 +-1162.03 +O 2.23221 0.85710 0.83972 +C 2.28284 0.05597 -0.08990 +C 2.96859 -1.28345 0.00000 +C 2.03079 -2.38148 0.00000 +C 1.25784 -3.28648 0.00000 +C 1.69615 0.37786 -1.37829 +N 1.24985 0.61555 -2.42539 +H 3.56514 -1.29348 0.91969 +H 3.67922 -1.36800 -0.83014 +H 0.56583 -4.09836 0.00074 + +12 +-1328.7 +O 1.43603 -1.03197 0.11423 +C 2.56087 -0.56860 -0.02118 +C 2.79814 0.88816 0.04694 +C 4.03698 1.38847 -0.07203 +C 4.35059 2.85941 -0.00851 +C 5.01729 3.30097 -1.24277 +N 5.55166 3.64763 -2.21358 +H 3.44503 -1.20406 -0.19473 +H 1.91709 1.50272 0.19636 +H 4.88690 0.72226 -0.21542 +H 5.00613 3.04155 0.85053 +H 3.44083 3.44959 0.15079 + +10 +-1156.77 +O 1.18866 -0.31294 0.50671 +C 2.23780 -0.04212 -0.07344 +C 2.96859 1.28345 0.00000 +C 2.52413 2.11031 1.13987 +C 2.16281 2.79052 2.06221 +C 4.38841 1.02030 0.00000 +N 5.52015 0.81055 0.00000 +H 2.65735 -0.77164 -0.79041 +H 2.71215 1.81049 -0.92787 +H 1.83670 3.38684 2.88400 + +10 +-1162.78 +O 0.97570 -0.03065 0.00000 +C 2.19750 -0.02527 -0.00000 +C 2.93059 1.21763 0.00000 +C 3.52567 2.24834 0.00000 +C 4.24767 3.49888 0.00000 +C 3.64444 4.81085 0.00000 +N 3.16361 5.85661 0.00000 +H 2.80803 -0.94228 -0.00000 +H 4.92593 3.46822 -0.86496 +H 4.92593 3.46822 0.86496 + +12 +-1326.49 +O 1.96714 -1.22156 0.05736 +C 1.79220 -0.01449 -0.07502 +C 2.87547 1.04008 0.04133 +C 4.25223 0.44822 -0.01115 +C 5.02552 0.25096 1.06846 +C 6.32785 -0.31373 0.97608 +N 7.39645 -0.75833 0.90542 +H 0.77770 0.38403 -0.24843 +H 2.70519 1.59457 0.97018 +H 2.75594 1.74093 -0.79162 +H 4.61639 0.15915 -0.99695 +H 4.67675 0.50820 2.06261 + +10 +-1158.53 +O 1.27577 -0.32325 0.77388 +C 2.18183 -0.03078 -0.00154 +C 2.96271 1.25337 0.08133 +C 4.40706 1.00083 0.02131 +C 5.59243 0.80712 -0.02322 +C 7.10905 0.56490 -0.08072 +N 8.25321 0.38128 -0.13029 +H 2.41939 -0.68528 -0.85825 +H 2.70199 1.76642 1.01252 +H 2.65141 1.88608 -0.75591 + +14 +-1472.09 +O 3.26064 3.75926 -1.56080 +C 2.52651 3.21655 -0.74202 +C 2.91209 2.00447 0.07085 +C 4.34150 1.51847 -0.18164 +C 5.44142 2.47569 0.29168 +C 5.39683 2.69296 1.74344 +N 5.33473 2.86038 2.88999 +H 1.50629 3.59703 -0.56094 +H 2.20989 1.20796 -0.20046 +H 2.75048 2.23848 1.12759 +H 4.47879 1.33504 -1.25469 +H 4.46864 0.55078 0.32077 +H 5.37681 3.43636 -0.22810 +H 6.41471 2.04557 0.02666 + +13 +-1406.19 +C 1.00890 -0.02609 -0.07208 +C 2.49805 0.01958 0.05432 +C 3.17566 1.23028 0.07973 +C 4.55902 1.21581 0.19458 +C 5.19076 -0.00817 0.27663 +N 4.51661 -1.17361 0.24912 +N 3.15639 -1.15830 0.13630 +H 0.64525 -1.05842 -0.03968 +H 0.69648 0.41586 -1.02315 +H 0.54107 0.52436 0.75030 +H 2.63862 2.17036 0.01176 +H 5.12934 2.13696 0.21910 +H 6.26739 -0.09435 0.36772 + +14 +-1454.41 +O 0.96298 0.37734 -0.15939 +C 2.31026 0.01017 0.17931 +C 2.91196 -0.81715 -0.96747 +C 2.23796 -2.15706 -1.12405 +C 2.86298 -3.33594 -1.01315 +C 3.13143 1.21246 0.42656 +N 3.76251 2.16365 0.64366 +H 0.64155 0.97212 0.54136 +H 2.26401 -0.59269 1.09407 +H 3.98831 -0.95805 -0.80350 +H 2.80003 -0.27609 -1.91608 +H 1.17340 -2.14066 -1.35598 +H 3.92418 -3.40775 -0.79559 +H 2.31764 -4.26579 -1.14832 + +12 +-1297.05 +O 0.99284 -0.02769 0.06464 +C 2.42790 0.05865 0.01225 +C 2.90628 -0.65094 -1.25763 +C 4.35762 -0.90182 -1.24739 +C 5.54093 -1.10448 -1.24325 +C 2.86699 1.46931 0.03981 +N 3.18421 2.58489 0.09342 +H 0.69725 0.52751 0.80878 +H 2.80703 -0.46104 0.90013 +H 2.63094 -0.06968 -2.14696 +H 2.37962 -1.60881 -1.35592 +H 6.59273 -1.28125 -1.24597 + +14 +-1456.81 +O 3.23898 -1.44395 0.63868 +C 2.88620 -0.48966 -0.34783 +C 2.98361 0.85820 0.28461 +C 3.76009 1.85744 -0.16786 +C 3.86752 3.20700 0.48783 +C 3.47068 4.27162 -0.44633 +N 3.16582 5.11770 -1.18125 +H 3.19097 -2.31626 0.21312 +H 1.85942 -0.67958 -0.67448 +H 3.56067 -0.59700 -1.20300 +H 2.37474 1.00015 1.17509 +H 4.37626 1.69880 -1.05185 +H 4.90498 3.36150 0.80492 +H 3.24617 3.25729 1.38925 + +14 +-1457.41 +O 3.07814 -0.91354 0.48528 +C 2.25494 0.01420 -0.20227 +C 2.80193 1.39474 0.03554 +C 2.04251 2.37334 0.56166 +C 4.25648 1.61903 -0.32345 +C 4.49061 1.43663 -1.76531 +N 4.67210 1.29228 -2.90355 +H 2.70089 -1.79499 0.32137 +H 1.23130 -0.08969 0.17309 +H 2.25504 -0.22955 -1.26929 +H 1.00295 2.20519 0.83031 +H 2.43618 3.36891 0.74516 +H 4.89047 0.93318 0.24986 +H 4.57037 2.63108 -0.03964 + +14 +-1453.25 +O 1.01625 -0.05167 -0.33757 +C 2.41618 -0.01663 -0.05531 +C 2.92739 1.43282 0.00000 +C 2.42110 2.14312 1.24300 +C 1.64780 3.23847 1.23294 +C 4.37139 1.43282 0.00000 +N 5.52240 1.43282 0.00000 +H 0.73536 -0.98253 -0.29135 +H 2.92071 -0.57630 -0.85226 +H 2.59276 -0.54410 0.89042 +H 2.55882 1.96242 -0.88811 +H 2.71053 1.72263 2.20551 +H 1.31852 3.70055 0.30626 +H 1.31770 3.69594 2.16263 + +12 +-1292.86 +O 1.05170 -0.08730 -0.38929 +C 2.41793 -0.01945 0.02625 +C 2.92739 1.43282 0.00000 +C 2.35610 2.19995 1.13334 +C 1.89179 2.82529 2.04728 +C 4.37139 1.43282 0.00000 +N 5.52240 1.43282 0.00000 +H 0.76295 -1.01113 -0.28321 +H 2.99138 -0.64809 -0.66518 +H 2.49666 -0.45694 1.02892 +H 2.56994 1.90386 -0.92501 +H 1.47767 3.38249 2.85703 + +12 +-1287.53 +O 1.00071 0.00494 -0.01020 +C 2.42000 0.00000 0.00000 +C 2.90202 1.36117 0.00000 +C 3.29930 2.48307 0.00000 +C 3.78132 3.84424 0.00000 +C 3.19840 5.16536 0.00000 +N 2.73375 6.21841 0.00000 +H 0.71765 -0.92407 -0.00960 +H 2.77026 -0.54133 -0.88378 +H 2.75765 -0.53700 0.89185 +H 4.47161 3.87105 -0.85951 +H 4.47162 3.87105 0.85951 + +14 +-1460.63 +O 2.87209 -1.21664 -0.66087 +C 2.33043 -0.20837 0.18488 +C 2.92095 1.15366 -0.18078 +C 4.39074 1.23866 0.13658 +C 4.93361 2.14769 0.96029 +C 6.33045 2.19598 1.22367 +N 7.46715 2.24455 1.44715 +H 2.48368 -2.06379 -0.38173 +H 2.54285 -0.46812 1.22736 +H 1.24542 -0.19340 0.03975 +H 2.36845 1.93742 0.35035 +H 2.79802 1.33055 -1.25587 +H 5.02531 0.50447 -0.36152 +H 4.31861 2.88906 1.45811 + +14 +-1459.03 +O 2.65525 -0.96135 -1.22771 +C 2.38586 -0.21496 -0.04740 +C 3.18597 1.08901 -0.06193 +C 4.67804 0.87547 0.07367 +C 5.53635 1.21612 -0.90347 +C 5.17993 0.31846 1.29110 +N 5.56547 -0.13283 2.28650 +H 2.17045 -1.80192 -1.15218 +H 2.62321 -0.83153 0.82552 +H 1.31460 0.01044 -0.02938 +H 2.84635 1.72909 0.76187 +H 2.96844 1.62762 -0.99318 +H 5.18737 1.64050 -1.84027 +H 6.60850 1.06761 -0.80156 + +12 +-1293.47 +O 0.93637 0.07760 0.01413 +C 2.35804 0.01750 0.01571 +C 2.92739 1.43282 0.00000 +C 4.37139 1.43282 0.00000 +C 5.56155 1.43282 0.00000 +C 7.09748 1.43237 0.00001 +N 8.25908 1.42642 0.00007 +H 0.61090 -0.83948 0.02402 +H 2.68221 -0.54510 -0.86671 +H 2.68111 -0.52491 0.91107 +H 2.54322 1.98494 0.86624 +H 2.54329 1.96554 -0.87834 + +15 +-1550.46 +C 1.10590 -0.11461 0.24109 +C 2.41412 -0.03744 -0.01817 +C 3.19536 1.25649 -0.11021 +C 4.55023 0.84706 -0.71805 +C 4.51751 -0.66098 -0.63702 +N 5.53877 -1.38462 -0.92302 +N 3.27616 -1.06728 -0.26154 +H 0.59049 -1.06782 0.28536 +H 0.51557 0.78058 0.41008 +H 3.34847 1.67388 0.89155 +H 2.69495 2.00520 -0.73186 +H 4.62389 1.14859 -1.76810 +H 5.39684 1.25580 -0.16062 +H 5.29946 -2.37214 -0.80859 +H 2.97072 -2.02777 -0.24018 + +16 +-1602.75 +O 1.65978 -0.89395 -0.76975 +C 1.61467 0.04037 0.29890 +C 2.67264 1.11601 0.08309 +C 4.09453 0.53843 0.09840 +C 5.16678 1.59623 -0.16601 +C 5.27741 2.56090 0.93580 +N 5.35877 3.32288 1.80850 +H 0.95095 -1.54151 -0.61157 +H 1.78161 -0.49148 1.24096 +H 0.61838 0.49305 0.32090 +H 2.56482 1.87789 0.86288 +H 2.49957 1.60223 -0.88473 +H 4.18104 -0.23379 -0.67566 +H 4.28079 0.04674 1.06161 +H 4.95401 2.12101 -1.10427 +H 6.13289 1.09431 -0.29555 + +14 +-1366.48 +O 2.09912 -0.86056 0.73197 +C 3.12769 -0.42706 -0.14066 +C 3.06882 1.06040 -0.19364 +C 4.10646 1.85820 0.09560 +C 3.95263 3.32418 0.02449 +N 4.94105 4.11801 0.28147 +O 4.50945 5.44153 0.13424 +H 2.16668 -1.82840 0.78741 +H 2.94757 -0.84679 -1.13475 +H 4.08885 -0.79215 0.23411 +H 2.10889 1.48311 -0.48008 +H 5.07792 1.48253 0.39218 +H 2.95664 3.70739 -0.26015 +H 5.31115 5.94829 0.36129 + +14 +-1365.93 +O 1.21984 -0.25356 0.06095 +C 2.60524 0.06807 -0.03281 +C 2.82396 1.54946 0.03257 +C 1.87636 2.49192 0.16374 +C 4.23199 2.01384 -0.05712 +N 5.23494 1.20385 -0.17807 +O 6.41749 1.95108 -0.23446 +H 1.16058 -1.22213 0.00767 +H 2.97867 -0.33010 -0.98207 +H 3.12225 -0.43001 0.79402 +H 0.82837 2.21324 0.23483 +H 2.10277 3.55190 0.20508 +H 4.38914 3.10735 -0.01459 +H 7.10007 1.25941 -0.31928 + +14 +-1364.59 +O 1.50397 -0.39004 1.08480 +C 1.82353 0.17421 -0.17754 +C 2.74318 1.38865 -0.01937 +C 2.12851 2.74425 0.15121 +C 0.86566 2.94766 0.54593 +N 4.02252 1.14497 -0.03366 +O 4.78566 2.30598 0.13488 +H 2.35702 -0.62093 1.49712 +H 0.89875 0.44960 -0.69004 +H 2.32278 -0.58730 -0.78501 +H 2.77822 3.59209 -0.04172 +H 0.18699 2.13668 0.79311 +H 0.48653 3.95800 0.66371 +H 5.69862 1.96182 0.12487 + +12 +-1204.54 +O 1.00086 -0.00298 -0.00978 +C 2.42000 0.00000 0.00000 +C 2.90202 1.36117 0.00000 +C 3.29930 2.48307 0.00000 +C 4.01806 3.72387 -0.00029 +N 3.26974 4.76816 0.00066 +O 4.09955 5.89940 0.00023 +H 0.72195 -0.93284 -0.00735 +H 2.77206 -0.54089 -0.88374 +H 2.75980 -0.53639 0.89126 +H 5.11992 3.71651 -0.00124 +H 3.45409 6.63102 0.00067 + +16 +-1505.72 +O 0.85555 0.09305 0.12607 +C 2.26921 -0.05573 0.08396 +C 2.89827 1.33082 0.02648 +C 4.41988 1.28824 0.05436 +C 4.96454 0.69276 -1.21372 +N 5.58276 -0.44284 -1.19375 +O 5.97606 -0.76379 -2.49705 +H 0.47736 -0.80237 0.16682 +H 2.52540 -0.64727 -0.80033 +H 2.58893 -0.59521 0.98121 +H 2.53771 1.92191 0.87745 +H 2.54333 1.85227 -0.87131 +H 4.77937 0.72179 0.92015 +H 4.81251 2.30826 0.12800 +H 4.80126 1.25638 -2.14933 +H 6.46211 -1.60039 -2.37026 + +18 +-1706.25 +O 2.23422 1.74379 3.09491 +C 2.67226 2.54513 2.00156 +C 3.14796 1.63126 0.88045 +C 3.51723 2.39422 -0.39136 +N 4.61901 3.33083 -0.13688 +C 5.89988 2.90079 -0.68982 +C 5.09757 3.99142 -1.34658 +H 2.00449 2.35624 3.81456 +H 3.47712 3.19697 2.35590 +H 1.83085 3.16334 1.67283 +H 2.35589 0.90886 0.64741 +H 3.99782 1.03205 1.23112 +H 2.64120 2.95977 -0.73348 +H 3.74795 1.66717 -1.18234 +H 5.96757 1.93785 -1.18465 +H 6.77703 3.18419 -0.12148 +H 5.43153 5.01508 -1.21937 +H 4.59962 3.78135 -2.28433 + +16 +-1575.71 +O 2.01724 -0.49576 -0.44591 +C 2.30146 -0.01806 0.64790 +C 3.21805 1.15811 0.85749 +C 3.67156 1.76168 -0.46630 +N 4.54815 2.90884 -0.19020 +C 5.95587 2.66452 -0.49426 +C 5.09936 3.50016 -1.40709 +H 1.89185 -0.45920 1.57237 +H 4.07445 0.80929 1.44485 +H 2.67146 1.89863 1.45279 +H 2.79183 2.11020 -1.02358 +H 4.15043 0.99237 -1.08630 +H 6.26267 1.68201 -0.82986 +H 6.67070 3.17686 0.13795 +H 5.23116 4.57510 -1.38809 +H 4.80304 3.08739 -2.36405 + +12 +-1278.59 +O 1.77017 -0.55099 -0.75230 +C 2.16829 0.39559 -0.08061 +C 1.67631 0.52159 1.28091 +C 1.26317 0.61647 2.40588 +N 3.06563 1.34107 -0.57565 +C 4.11538 1.91603 0.21280 +C 2.97860 2.73961 -0.27444 +H 0.88876 0.68778 3.40062 +H 5.06201 1.96324 -0.30861 +H 4.15711 1.62166 1.25206 +H 2.20036 3.03921 0.41334 +H 3.11862 3.37102 -1.14156 + +14 +-1438.29 +O 1.24139 -0.31223 -0.78659 +C 2.40291 -0.12433 -0.44407 +C 2.86523 1.19284 0.02271 +C 4.13576 1.36613 0.40185 +N 4.65431 2.56294 0.85473 +C 5.64438 2.48521 1.93792 +C 6.06657 2.83258 0.54996 +H 3.15578 -0.92894 -0.46768 +H 2.13708 1.99418 0.04483 +H 4.84414 0.53987 0.37125 +H 5.84983 1.49805 2.32789 +H 5.53394 3.28138 2.66160 +H 6.25165 3.87055 0.30898 +H 6.57740 2.09451 -0.05254 + +15 +-1549.69 +C 1.03169 0.07521 0.08301 +C 2.50953 -0.01542 -0.02863 +C 3.27900 -1.11765 -0.04301 +C 4.74670 -0.76435 -0.19572 +C 4.61913 0.75477 -0.28920 +N 5.60381 1.56344 -0.47685 +N 3.30691 1.09068 -0.15487 +H 0.56940 -0.91721 0.09244 +H 0.61677 0.63088 -0.76407 +H 0.74846 0.59009 1.00643 +H 2.91734 -2.13230 0.03439 +H 5.33230 -1.04862 0.68123 +H 5.17555 -1.17227 -1.11348 +H 6.47963 1.03652 -0.54966 +H 2.96138 2.03385 -0.23851 + +10 +-1166.69 +O 1.00187 0.08549 0.50038 +C 2.17828 0.01628 0.16372 +C 2.91861 -1.27952 0.01170 +C 3.34995 -1.46718 -1.37031 +N 3.70916 -1.62251 -2.46259 +C 2.93080 1.23849 -0.03760 +C 3.55316 2.25228 -0.20498 +H 2.25487 -2.09668 0.31458 +H 3.77178 -1.28313 0.69829 +H 4.09512 3.15758 -0.35687 + +14 +-1457.91 +O 1.19858 -0.00184 0.26981 +C 2.50856 0.19122 -0.26523 +C 2.61310 -0.58179 -1.58146 +C 3.99358 -0.62097 -2.07337 +N 5.08632 -0.66022 -2.46019 +C 2.69352 1.67373 -0.43004 +C 3.66231 2.38540 0.16118 +H 1.13752 0.54863 1.07123 +H 3.21875 -0.21550 0.46554 +H 1.94875 -0.14369 -2.33786 +H 2.24983 -1.60546 -1.42969 +H 1.98254 2.18896 -1.07401 +H 4.40211 1.92515 0.80995 +H 3.74298 3.45649 -0.00209 + +12 +-1298.51 +O 0.99044 0.01635 0.02065 +C 2.42000 0.00000 0.00000 +C 2.86738 -0.77919 -1.23617 +C 4.29511 -1.10822 -1.17091 +N 5.42156 -1.37801 -1.11299 +C 2.90202 1.36117 0.00000 +C 3.29930 2.48307 0.00000 +H 0.72657 0.60403 0.75089 +H 2.74429 -0.51944 0.90959 +H 2.64810 -0.21387 -2.15071 +H 2.28607 -1.70662 -1.31300 +H 3.65958 3.48671 -0.00278 + +15 +-1465.83 +O 4.22358 -1.14109 -0.59181 +C 3.16927 -0.57720 0.16932 +C 3.29948 0.91216 0.25582 +C 4.23817 1.65647 -0.34649 +N 4.37337 3.01939 -0.26831 +C 5.27981 3.84423 -0.87207 +N 6.21593 3.56791 -1.70760 +H 4.09665 -2.10442 -0.57787 +H 3.19676 -1.00728 1.17537 +H 2.21707 -0.83865 -0.30250 +H 2.54877 1.40078 0.87026 +H 4.98929 1.17079 -0.96523 +H 3.69667 3.47320 0.33641 +H 5.14348 4.89587 -0.56576 +H 6.21448 2.56401 -1.90083 + +15 +-1464.84 +O 3.18063 -0.68478 0.04559 +C 2.05977 0.20458 -0.01374 +C 2.56583 1.63669 -0.05054 +C 1.67770 2.63992 -0.14476 +N 3.94241 1.77284 0.01631 +C 4.74237 2.86736 0.02274 +N 6.02824 2.86463 0.08238 +H 2.80882 -1.58409 0.06840 +H 1.44368 0.03617 0.87554 +H 1.48688 -0.02799 -0.91731 +H 0.61043 2.44661 -0.19332 +H 1.98106 3.67999 -0.17751 +H 4.39217 0.85769 0.06397 +H 4.21006 3.83062 -0.02694 +H 6.36582 1.90021 0.12311 + +17 +-1604.17 +O 2.63388 -0.68860 0.86119 +C 2.25619 0.16673 -0.20755 +C 2.86211 1.54728 -0.00112 +C 4.38828 1.49939 0.01093 +N 4.93659 2.83143 0.18042 +C 5.05044 3.73791 -0.81808 +N 5.40853 4.96069 -0.66907 +H 2.16703 -1.53324 0.73207 +H 1.16396 0.23554 -0.22746 +H 2.59740 -0.27584 -1.14886 +H 2.51173 1.96269 0.95203 +H 2.51066 2.21649 -0.79527 +H 4.76696 1.05465 -0.91678 +H 4.74466 0.87263 0.83576 +H 5.03997 3.14910 1.13622 +H 4.80671 3.34769 -1.82106 +H 5.60682 5.14006 0.31699 + +14 +-1420.31 +O 2.53870 -0.93420 -0.03041 +C 1.94605 0.14062 -0.03664 +C 2.61571 1.48279 0.08576 +C 4.12935 1.36087 -0.00690 +N 4.80459 2.62978 0.19182 +C 4.75547 3.63456 -0.73897 +O 4.10357 3.61733 -1.77254 +H 0.84450 0.17144 -0.09836 +H 2.31654 1.92393 1.04225 +H 2.22337 2.11954 -0.71307 +H 4.42381 0.96608 -0.98676 +H 4.51223 0.67573 0.75776 +H 5.43610 2.72953 0.97703 +H 5.37784 4.49791 -0.44549 + +14 +-1411.34 +O 3.83722 -1.06500 -0.06509 +C 2.64151 -0.30453 -0.04323 +C 2.93518 1.16268 0.00888 +C 4.15532 1.71479 0.03511 +N 4.33534 3.07004 0.08212 +C 5.55036 3.69680 0.11078 +O 5.67548 4.91464 0.15248 +H 3.57374 -1.99979 -0.10156 +H 2.05736 -0.59557 0.83549 +H 2.06442 -0.53354 -0.94468 +H 2.05648 1.80258 0.02536 +H 5.05191 1.09746 0.01970 +H 3.53442 3.69060 0.09790 +H 6.41315 3.01055 0.09317 + +14 +-1409.01 +O 2.56439 -0.40614 -1.54556 +C 2.11941 0.03263 -0.26803 +C 2.69861 1.39755 0.02777 +C 1.90500 2.46410 0.21300 +N 4.06321 1.57193 0.13004 +C 5.04839 0.63866 -0.03849 +O 6.23849 0.90710 0.08599 +H 2.09077 -1.23254 -1.74019 +H 2.43322 -0.69226 0.49020 +H 1.02336 0.05543 -0.28028 +H 0.82443 2.38446 0.14237 +H 2.30287 3.45050 0.42824 +H 4.42321 2.49805 0.32706 +H 4.70372 -0.37718 -0.27532 + +16 +-1555.31 +O 2.45719 -0.87499 -0.99724 +C 2.07382 -0.05654 0.09755 +C 2.76853 1.30021 0.04081 +C 4.28783 1.23883 -0.09725 +N 4.94953 0.71803 1.08326 +C 5.18451 -0.62115 1.25667 +O 4.83206 -1.50046 0.48506 +H 3.29583 -1.31213 -0.73011 +H 2.28668 -0.58530 1.03197 +H 0.98948 0.08555 0.04617 +H 2.49435 1.87904 0.93120 +H 2.38333 1.84387 -0.83054 +H 4.67776 2.25103 -0.24705 +H 4.58179 0.64395 -0.96893 +H 5.27270 1.36575 1.79047 +H 5.72157 -0.82967 2.19620 + +17 +-1661.32 +C 0.98926 0.06486 -0.03708 +C 2.51802 -0.03149 0.01477 +C 3.01201 -0.01561 1.45869 +C 3.03504 -1.24281 -0.75977 +C 3.43400 -0.57538 -2.03453 +N 3.45114 0.71618 -2.00932 +N 3.12729 1.06885 -0.74164 +H 0.61687 0.06665 -1.06829 +H 0.63226 0.98154 0.44614 +H 0.52859 -0.78557 0.47802 +H 4.10619 -0.05686 1.51097 +H 2.62271 -0.87677 2.01296 +H 2.69009 0.89320 1.97983 +H 2.27547 -2.00323 -0.95917 +H 3.92437 -1.70923 -0.32460 +H 3.70434 -1.16913 -2.91819 +H 2.59844 1.94159 -0.70136 + +15 +-1442.33 +O 2.32908 -0.79971 1.28022 +C 2.15302 -0.20340 -0.00041 +C 2.70798 1.20844 0.01758 +C 4.20863 1.15079 0.04926 +N 4.90663 1.57908 -0.95306 +N 6.26570 1.42001 -0.70368 +C 6.96612 1.91698 -1.66633 +H 1.98058 -1.70682 1.22322 +H 1.08024 -0.18135 -0.21465 +H 2.65363 -0.82655 -0.74901 +H 2.37819 1.74820 0.91110 +H 2.38606 1.75464 -0.87454 +H 4.67819 0.72365 0.95434 +H 8.06522 1.87268 -1.62295 +H 6.51829 2.39717 -2.55261 + +17 +-1574.02 +O 0.99883 2.68842 -1.66688 +C 2.39537 2.41486 -1.63854 +C 2.76160 1.89417 -0.25548 +C 4.23087 1.49982 -0.13861 +N 5.11509 2.65503 -0.32132 +N 6.43909 2.37643 -0.30128 +C 7.18688 3.41039 -0.50606 +H 0.79170 3.00262 -2.56368 +H 2.92884 3.34094 -1.87208 +H 2.61795 1.66957 -2.40845 +H 2.13636 1.02203 -0.02470 +H 2.50322 2.64639 0.50134 +H 4.46483 0.73283 -0.88614 +H 4.40684 1.06117 0.85028 +H 4.86755 3.37137 0.36758 +H 8.28169 3.29578 -0.50731 +H 6.79246 4.42457 -0.69116 + +16 +-1493.94 +O 0.77872 0.01155 -0.11325 +C 2.19240 -0.14056 -0.14742 +C 2.83200 1.23981 -0.18943 +C 4.35058 1.16716 -0.15296 +O 4.81880 0.45445 -1.29806 +N 6.21537 0.35799 -1.22028 +C 6.64471 -0.25473 -2.27049 +H 0.39756 -0.88316 -0.11416 +H 2.45484 -0.72749 -1.03306 +H 2.50222 -0.68821 0.74814 +H 2.46690 1.84267 0.65072 +H 2.50276 1.75035 -1.10335 +H 4.68617 0.65875 0.75856 +H 4.76888 2.17992 -0.16617 +H 7.72354 -0.43043 -2.40120 +H 5.97622 -0.62309 -3.06667 + +18 +-1705.76 +O 0.88848 2.28627 -0.46952 +C 2.29576 2.32904 -0.69322 +C 2.99592 1.33415 0.23816 +N 4.45034 1.34825 0.04150 +C 5.07971 2.47069 0.79010 +C 6.18616 1.48195 1.20266 +C 5.10418 0.40670 0.99076 +H 0.48550 2.89557 -1.11381 +H 2.63777 3.35224 -0.50617 +H 2.48671 2.07804 -1.74212 +H 2.61160 0.33092 0.01010 +H 2.69957 1.53218 1.27742 +H 4.50783 2.86682 1.63885 +H 5.41165 3.30608 0.16694 +H 7.02214 1.42320 0.49577 +H 6.57465 1.58514 2.21838 +H 5.45593 -0.52557 0.54001 +H 4.53700 0.16987 1.90013 + +16 +-1574.09 +O 1.91020 3.06107 -0.20335 +C 2.47383 2.00037 -0.46307 +C 3.02142 1.06541 0.59181 +N 4.39738 0.70218 0.23229 +C 5.34763 1.78457 0.61812 +C 6.28870 0.67795 1.12999 +C 4.99722 -0.14344 1.29998 +H 2.55249 1.64446 -1.50514 +H 2.38900 0.17080 0.58352 +H 2.93257 1.53951 1.57652 +H 5.00783 2.46854 1.40635 +H 5.73406 2.37315 -0.21894 +H 6.97414 0.28470 0.37015 +H 6.84552 0.89897 2.04341 +H 5.08326 -1.20420 1.04724 +H 4.54563 -0.05132 2.29618 + +18 +-1712.86 +O 0.82950 2.57767 0.56418 +C 1.90929 1.77504 1.04501 +C 3.18167 2.61949 1.15303 +N 3.59232 3.08563 -0.17853 +C 4.76581 3.95912 -0.12683 +C 6.12868 3.35802 -0.31537 +C 5.53006 4.21123 -1.39466 +H 0.07458 1.97794 0.43470 +H 2.05332 0.93132 0.36086 +H 1.63229 1.38603 2.02998 +H 3.98035 2.01997 1.60365 +H 2.98450 3.48411 1.79684 +H 2.78919 3.56894 -0.59048 +H 4.68635 4.80610 0.55286 +H 6.20109 2.29163 -0.49746 +H 6.94796 3.76753 0.26378 +H 5.94272 5.20079 -1.54831 +H 5.19989 3.72059 -2.30282 + +16 +-1579.04 +O 1.36640 -0.28411 -0.55033 +C 2.28010 0.06071 0.19579 +C 2.94634 1.41493 0.13260 +N 4.33103 1.23053 -0.31411 +C 5.07313 2.49619 -0.33555 +C 5.97413 2.83767 0.81586 +C 6.56586 2.44550 -0.50716 +H 2.67138 -0.62724 0.96544 +H 2.90472 1.85561 1.13369 +H 2.39015 2.05277 -0.56138 +H 4.31711 0.82399 -1.25295 +H 4.57184 3.32397 -0.83494 +H 6.06222 2.13245 1.63508 +H 6.04546 3.87702 1.11540 +H 7.03121 3.21891 -1.10517 +H 7.04785 1.47836 -0.57735 + +12 +-1317.58 +O 2.43376 -0.75103 -0.97959 +C 2.08706 0.22845 -0.33046 +C 0.73283 0.37632 0.16812 +N -0.34395 0.52525 0.58140 +C 3.05912 1.29447 0.02800 +C 3.84043 1.99219 -1.06285 +C 2.79666 2.74736 -0.29431 +H 3.61053 1.08049 0.93883 +H 3.63026 1.73481 -2.09610 +H 4.88314 2.22071 -0.87178 +H 3.13241 3.49370 0.41819 +H 1.88805 3.02284 -0.81922 + +14 +-1450.75 +O 2.86116 -0.91009 -0.69746 +C 2.20293 0.15522 -0.01680 +C 1.84000 -0.21873 1.36274 +N 1.53709 -0.49302 2.45299 +C 3.16276 1.30177 0.12366 +C 3.38295 2.25330 -1.03028 +C 2.67370 2.72866 0.20673 +H 3.19948 -0.54114 -1.53016 +H 1.31079 0.43162 -0.58885 +H 4.04086 1.03467 0.70654 +H 2.79417 2.13862 -1.93358 +H 4.39096 2.61518 -1.20458 +H 3.20279 3.40583 0.86947 +H 1.60924 2.92576 0.13999 + +11 +-1182.59 +O 2.00104 -0.58570 -1.04959 +C 2.12284 0.14939 -0.07525 +C 1.29627 -0.00335 1.10554 +N 0.66277 -0.13042 2.07488 +C 3.18844 1.18201 -0.01554 +C 3.43049 2.07439 -1.20916 +N 2.73530 2.58087 -0.03347 +H 4.03566 0.95131 0.61995 +H 2.82692 1.93002 -2.09835 +H 4.43266 2.44510 -1.38566 +H 3.35261 3.17832 0.52233 + +17 +-1665.06 +C 1.06078 0.07502 0.01528 +C 2.58154 -0.05080 -0.01725 +C 3.04810 -1.27285 -0.79688 +C 3.35703 -0.62161 -2.10901 +C 3.60215 -1.42993 -3.33750 +N 3.41184 0.67358 -2.08483 +N 3.18567 1.03025 -0.79624 +H 0.75808 0.99598 0.52466 +H 0.61934 -0.76903 0.55535 +H 0.62926 0.08944 -0.99153 +H 2.96915 -0.06199 1.00661 +H 2.28790 -2.04960 -0.90743 +H 3.97220 -1.69580 -0.39256 +H 3.77115 -0.77706 -4.19777 +H 2.73420 -2.06479 -3.53276 +H 4.48158 -2.06120 -3.18509 +H 2.68919 1.91949 -0.72070 + +13 +-1316.15 +O 3.11928 -0.92430 -0.62312 +C 2.28656 0.04887 0.00921 +C 1.90430 -0.37026 1.37167 +N 1.60137 -0.69512 2.44550 +C 3.07556 1.31574 0.19864 +C 3.39679 2.19162 -0.99306 +N 2.43711 2.62298 0.01318 +H 3.24693 -0.62510 -1.53841 +H 1.39587 0.19902 -0.61088 +H 3.84395 1.23772 0.96271 +H 2.98046 1.94801 -1.96264 +H 4.34719 2.71164 -1.01336 +H 2.84574 3.31821 0.64414 + +14 +-1423.21 +O 2.83590 2.36408 -2.23825 +C 2.25031 2.09823 -1.19177 +C 2.88801 1.42347 0.01084 +N 4.33673 1.24899 -0.15107 +C 5.06599 2.49776 0.06342 +C 6.50725 2.24961 -0.07849 +C 7.68407 2.04735 -0.19539 +H 1.17451 2.31809 -1.08128 +H 2.42167 0.43764 0.10749 +H 2.64881 1.99580 0.91302 +H 4.51815 0.95018 -1.11332 +H 4.86872 2.88013 1.07147 +H 4.75911 3.26813 -0.65211 +H 8.72845 1.86033 -0.29975 + +18 +-1713.6 +O 2.58305 -0.59167 -1.00683 +C 2.13897 0.21739 0.08319 +C 2.67099 1.64556 -0.07636 +N 4.13773 1.65425 0.01999 +C 4.66997 2.98402 -0.25251 +C 6.16309 2.94944 -0.14277 +C 7.00580 3.33040 -1.11105 +H 2.31543 -1.50419 -0.80196 +H 2.48623 -0.23002 1.02092 +H 1.04444 0.22247 0.07951 +H 2.24150 2.28109 0.70475 +H 2.36301 2.03000 -1.05561 +H 4.49070 1.00083 -0.68472 +H 4.28960 3.69835 0.48608 +H 4.36212 3.32954 -1.24619 +H 6.56995 2.59485 0.80226 +H 6.64751 3.69444 -2.06938 +H 8.08000 3.28161 -0.96203 + +16 +-1556.03 +O 2.51768 -1.19241 -0.68647 +C 1.70735 -0.34568 0.12865 +C 2.23096 1.09305 0.05826 +N 3.57466 1.16750 0.64395 +C 4.17384 2.47837 0.42582 +C 5.51886 2.50865 1.01413 +C 6.61973 2.53344 1.49469 +H 2.21843 -2.10354 -0.52445 +H 1.72488 -0.72186 1.15718 +H 0.68013 -0.39130 -0.24642 +H 1.54922 1.75565 0.60218 +H 2.26452 1.40416 -0.99297 +H 4.15142 0.45653 0.18694 +H 3.55840 3.25663 0.89331 +H 4.24069 2.70065 -0.64518 +H 7.59317 2.54962 1.92678 + +13 +-1333.46 +O 2.71345 -0.67616 -0.48270 +C 2.27153 0.17138 0.28991 +C 2.91787 1.52476 0.54533 +N 4.33055 1.48266 0.15490 +C 4.96777 2.80540 0.16321 +C 4.47205 3.73807 -0.87127 +N 4.06005 4.46662 -1.67555 +H 1.30503 0.01426 0.80028 +H 2.83080 1.74103 1.61437 +H 2.34106 2.26153 -0.02196 +H 4.40544 1.05491 -0.77288 +H 6.04294 2.65664 0.01004 +H 4.86306 3.25827 1.15657 + +15 +-1465.07 +O 3.31509 -0.49588 -1.11319 +C 2.12233 -0.31870 -0.34879 +C 2.19633 1.01654 0.40046 +N 3.31711 0.99453 1.35016 +C 3.57691 2.33182 1.89845 +C 4.69588 2.33598 2.86595 +N 5.58069 2.36092 3.61738 +H 3.26565 -1.38492 -1.50583 +H 2.02080 -1.15763 0.34790 +H 1.26963 -0.32091 -1.03467 +H 1.25639 1.19231 0.93407 +H 2.34419 1.81942 -0.33174 +H 4.14436 0.66892 0.83951 +H 2.67742 2.70157 2.40436 +H 3.81242 3.03064 1.08695 + +18 +-1661.49 +O 0.83722 2.02489 2.11366 +C 1.14133 1.27963 0.93387 +C 1.69984 2.21956 -0.14066 +N 2.95583 2.82903 0.32575 +C 3.42196 3.85356 -0.62234 +C 4.72571 4.47311 -0.10565 +O 5.67524 3.44300 0.16305 +H 0.56057 1.37857 2.78658 +H 0.22007 0.80743 0.57890 +H 1.86541 0.49789 1.18725 +H 0.96124 3.00568 -0.33769 +H 1.87407 1.65703 -1.06377 +H 2.75356 3.26292 1.23316 +H 2.67167 4.63901 -0.76281 +H 3.61865 3.37560 -1.58908 +H 4.55543 5.03075 0.82116 +H 5.15303 5.15357 -0.84789 +H 5.13547 2.69410 0.49109 + +14 +-1392.7 +O 1.58256 2.09210 -1.11254 +C 1.68276 1.65639 0.03265 +C 2.71245 2.13069 1.04460 +N 3.87401 2.69849 0.34996 +C 4.75105 3.40524 1.28580 +C 5.95602 3.92706 0.53161 +O 6.35263 5.08618 0.61146 +H 0.94899 0.92959 0.42112 +H 3.02041 1.26725 1.64280 +H 2.21665 2.86264 1.69114 +H 3.52874 3.34690 -0.36676 +H 5.12015 2.72624 2.06144 +H 4.23527 4.24889 1.75527 +H 6.51434 3.17740 -0.05598 + +16 +-1526.4 +O 2.88678 -0.82111 -1.18300 +C 2.33441 -0.17976 -0.03263 +C 2.77285 1.28941 -0.00242 +N 4.24051 1.37216 0.11387 +C 4.72047 2.74694 -0.07214 +C 4.34958 3.59961 1.12300 +O 3.75166 4.66825 1.03732 +H 2.61286 -1.75351 -1.13925 +H 2.67473 -0.71056 0.86312 +H 1.24333 -0.24634 -0.09106 +H 2.29219 1.79103 0.84362 +H 2.44860 1.77004 -0.93298 +H 4.61837 0.78458 -0.63660 +H 4.33297 3.19679 -0.99151 +H 5.81340 2.73968 -0.13190 +H 4.69141 3.22031 2.10207 + +11 +-1182.23 +O 1.96523 -0.66486 -0.74537 +C 2.27218 0.31082 -0.06264 +C 1.74982 0.41492 1.29807 +N 1.36012 0.54405 2.38691 +N 3.10753 1.31928 -0.55861 +C 4.10136 1.97974 0.23634 +C 2.91393 2.71148 -0.27549 +H 5.04953 2.09549 -0.27250 +H 4.15321 1.71232 1.28312 +H 2.11252 2.96979 0.40349 +H 3.02201 3.34479 -1.14646 + +19 +-1786.91 +C 0.98563 -0.08009 0.10988 +C 2.48988 0.06982 0.01128 +C 3.14391 1.13964 0.90776 +C 4.20032 0.05628 1.23190 +C 5.49144 0.04256 0.39926 +N 6.36584 1.15636 0.76253 +N 3.20748 -0.96162 0.79355 +H 0.64735 -0.97297 -0.42676 +H 0.48669 0.78520 -0.33825 +H 0.64713 -0.16010 1.14868 +H 2.82532 0.12506 -1.03286 +H 2.54514 1.44043 1.77607 +H 3.49646 2.03777 0.39394 +H 4.42886 -0.01819 2.30309 +H 5.27778 0.09267 -0.67454 +H 6.03095 -0.89388 0.58227 +H 5.92469 2.03821 0.50362 +H 7.22513 1.10071 0.21679 +H 3.58204 -1.73642 0.24863 + +13 +-1293.39 +O 5.07513 -1.74834 0.81586 +C 5.29467 -0.59281 1.14137 +C 5.28457 0.48611 0.10783 +N 5.51681 1.70326 0.47575 +N 5.47092 2.54712 -0.57385 +C 6.43111 3.61820 -0.30056 +C 4.96783 3.82635 -0.06931 +H 5.50843 -0.25794 2.16791 +H 5.07290 0.15320 -0.92369 +H 6.88033 4.07317 -1.17373 +H 7.08590 3.51907 0.55673 +H 4.60186 3.87230 0.94919 +H 4.41735 4.42349 -0.78453 + +15 +-1425.78 +O 3.62998 -0.68136 1.17211 +C 2.48169 0.01996 0.73340 +C 2.81971 1.17318 -0.18599 +N 4.01676 1.66700 -0.20039 +N 4.11143 2.70161 -1.05785 +C 5.47867 2.69343 -1.58118 +C 5.08234 3.63996 -0.49270 +H 4.35539 -0.02527 1.16871 +H 1.94228 0.41240 1.59979 +H 1.82580 -0.67374 0.20026 +H 1.98805 1.58777 -0.78553 +H 5.59495 3.08509 -2.58339 +H 6.11937 1.85479 -1.33649 +H 5.44568 3.46252 0.51204 +H 4.92827 4.67923 -0.75068 + +15 +-1446.76 +O 0.95831 0.20369 -0.04663 +C 2.32739 -0.13997 0.12614 +C 3.22135 1.08602 -0.10609 +N 2.77203 2.03994 -0.86862 +N 4.45873 1.06104 0.52412 +C 5.59183 1.63721 -0.21879 +C 5.01388 2.35640 0.95102 +H 0.74969 0.84960 0.65259 +H 2.59079 -0.90652 -0.60838 +H 2.47738 -0.53964 1.13321 +H 1.83495 1.75766 -1.20052 +H 5.36566 1.98750 -1.21693 +H 6.50680 1.07845 -0.08771 +H 5.52502 2.30221 1.90070 +H 4.38269 3.21756 0.77814 + +15 +-1468.02 +O 0.62158 0.03058 -0.72038 +C 1.85719 -0.42962 -0.18571 +C 2.86180 0.72402 -0.12174 +N 2.41952 1.94819 -0.11128 +N 4.21145 0.51209 -0.06675 +C 4.94965 -0.63674 -0.01787 +C 6.28214 -0.71658 0.03079 +H 0.80646 0.30165 -1.63837 +H 2.23075 -1.24133 -0.81448 +H 1.68396 -0.80229 0.82768 +H 1.38692 1.90645 -0.12888 +H 4.74031 1.37900 -0.03086 +H 4.36684 -1.55454 -0.01686 +H 6.90936 0.16878 0.03383 +H 6.77809 -1.68154 0.06788 + +12 +-1205.43 +O 1.63357 -0.59720 0.97116 +C 2.39118 -0.13830 -0.13847 +C 2.86667 1.28251 0.05167 +N 2.14860 2.33320 0.30172 +O 0.78760 2.01031 0.39387 +C 4.26597 1.60389 -0.06050 +C 5.43374 1.86998 -0.15441 +H 0.96394 0.09888 1.12556 +H 1.76473 -0.18723 -1.03461 +H 3.24309 -0.81071 -0.27430 +H 0.37985 2.88512 0.55029 +H 6.46775 2.11491 -0.23251 + +12 +-1248.73 +O 2.63075 3.26978 -0.27690 +C 2.46907 2.33813 -1.04973 +C 3.18756 1.02602 -0.86973 +O 2.74589 0.00403 -1.37444 +C 4.42482 1.09346 -0.06292 +C 5.48211 0.02598 -0.19609 +N 5.65709 1.31989 -0.84010 +H 1.78349 2.36044 -1.91071 +H 4.35537 1.62570 0.87940 +H 5.29296 -0.81403 -0.85495 +H 6.11450 -0.18756 0.65641 +H 6.30760 1.90751 -0.31350 + +14 +-1385.18 +O 1.98063 0.13170 0.97435 +C 2.72111 -0.20298 -0.19700 +C 1.78663 -0.60423 -1.32928 +O 0.56196 -0.62220 -1.20209 +C 3.55648 0.98216 -0.57634 +C 5.02110 1.01943 -0.21984 +N 4.59153 0.85905 -1.60690 +H 1.03737 0.00101 0.74410 +H 3.33771 -1.07696 0.03892 +H 2.27536 -0.91706 -2.26844 +H 2.99704 1.91023 -0.56450 +H 5.47507 0.14949 0.23967 +H 5.46373 1.97091 0.05020 +H 4.70638 1.73939 -2.11572 + +14 +-1386.71 +O 0.93820 -0.35808 -0.44954 +C 2.34700 -0.51915 -0.33453 +C 3.00744 0.71250 0.26355 +O 2.37005 1.62058 0.79131 +C 4.48530 0.79180 0.15619 +C 5.30423 0.92449 1.41507 +N 5.23466 -0.34588 0.70130 +H 0.66908 0.21374 0.29668 +H 2.74857 -0.69992 -1.33537 +H 2.54474 -1.38316 0.30520 +H 4.86964 1.25029 -0.74695 +H 4.78564 0.97354 2.36583 +H 6.24101 1.46543 1.36851 +H 6.09757 -0.50472 0.17606 + +16 +-1514.83 +O 0.88614 0.25624 -0.22182 +C 2.27995 -0.04099 -0.37954 +C 3.09534 1.09808 0.24305 +O 2.71131 1.21986 1.62079 +C 4.58688 0.95411 0.18787 +C 5.30190 -0.37485 0.14083 +N 5.24992 0.49352 -1.03520 +H 0.40138 -0.46147 -0.66645 +H 2.49735 -0.15901 -1.44463 +H 2.46144 -0.98625 0.13946 +H 2.81320 2.04422 -0.23550 +H 1.73395 1.18321 1.59887 +H 5.07489 1.76740 0.71503 +H 4.74073 -1.29593 0.07153 +H 6.25997 -0.46047 0.64020 +H 6.13737 0.98430 -1.16328 + +12 +-1247.03 +O 2.94125 -0.24385 2.17239 +C 3.15017 0.95515 2.09613 +C 3.91144 1.57997 0.94553 +O 3.55912 2.67097 0.52223 +N 5.01099 0.83126 0.54112 +C 6.22033 1.48906 0.13120 +C 5.37528 0.75793 -0.84522 +H 2.80610 1.68824 2.84405 +H 7.11527 1.01958 0.51306 +H 6.19484 2.57123 0.14047 +H 4.74815 1.31942 -1.52493 +H 5.66972 -0.23285 -1.15994 + +17 +-1661.23 +C 0.98025 -0.07152 0.41774 +C 2.41714 -0.02698 -0.09536 +C 2.70731 1.29885 -0.79372 +C 3.97128 1.24882 -1.64181 +C 4.48720 -0.14436 -1.88956 +N 3.86005 -1.24793 -1.61038 +N 2.63126 -1.09919 -1.06662 +H 0.79949 0.73815 1.13273 +H 0.77195 -1.01971 0.92535 +H 0.25748 0.03646 -0.39946 +H 3.09887 -0.16351 0.75280 +H 2.79888 2.09960 -0.04883 +H 1.86536 1.58442 -1.43843 +H 4.77669 1.81408 -1.15997 +H 3.79720 1.71922 -2.61649 +H 5.47926 -0.22276 -2.36368 +H 2.30525 -1.99463 -0.69606 + +23 +-2190.69 +C 0.99291 -0.13611 -0.15963 +C 2.51453 -0.11381 -0.17265 +C 3.05024 1.32033 -0.19893 +C 4.58823 1.41434 -0.10271 +C 5.27626 0.66867 -1.25240 +C 5.06887 2.88140 -0.10031 +C 4.62535 3.67433 1.12033 +H 0.62923 -1.16874 -0.14105 +H 0.58693 0.35075 -1.05176 +H 0.59904 0.37816 0.72287 +H 2.85886 -0.66866 -1.05128 +H 2.89000 -0.63560 0.71520 +H 2.60156 1.86362 0.64058 +H 2.70800 1.81845 -1.11520 +H 4.90809 0.94663 0.83742 +H 4.92668 1.03116 -2.22503 +H 5.08907 -0.40779 -1.19911 +H 6.36238 0.80475 -1.21132 +H 4.72199 3.39155 -1.00724 +H 6.16574 2.89967 -0.12979 +H 3.54163 3.82309 1.13594 +H 5.09106 4.66510 1.11180 +H 4.92142 3.17010 2.04600 + +14 +-1390.23 +O 0.58613 0.03552 0.18785 +C 1.96742 0.05284 -0.14834 +C 2.44376 1.43889 -0.57102 +O 1.66737 2.38689 -0.69348 +N 3.81567 1.47627 -0.81063 +C 4.59365 2.61209 -0.40470 +C 4.34593 2.32659 -1.83912 +H 0.20468 0.85292 -0.19249 +H 2.12994 -0.64715 -0.97355 +H 2.53595 -0.27677 0.72591 +H 5.54728 2.34838 0.02891 +H 4.04251 3.40896 0.07662 +H 3.62168 2.92626 -2.37540 +H 5.12242 1.85962 -2.42864 + +14 +-1415.77 +O 1.96702 -1.42611 -0.28572 +C 1.70267 -0.26056 0.48940 +C 2.85881 0.74065 0.46220 +O 2.69685 1.94087 0.66038 +N 4.07754 0.12857 0.21965 +C 5.26870 0.79477 0.14959 +C 6.42021 0.16065 -0.08552 +H 1.90441 -1.15435 -1.21983 +H 1.53357 -0.56498 1.52623 +H 0.79889 0.21886 0.10147 +H 4.05625 -0.88069 0.09211 +H 5.23659 1.87331 0.29523 +H 6.47349 -0.91225 -0.23144 +H 7.34983 0.71881 -0.13497 + +12 +-1276.37 +O 2.07549 -0.86935 0.36008 +C 2.45182 0.18308 -0.13955 +N 3.00489 1.24289 0.55367 +C 4.08052 2.00975 -0.00029 +C 2.72229 2.59511 0.16777 +C 2.48416 3.52917 1.22565 +C 2.28050 4.31220 2.11264 +H 2.37784 0.36563 -1.22557 +H 4.41185 1.71535 -0.98685 +H 4.85759 2.23025 0.71867 +H 2.10322 2.70295 -0.71601 +H 2.09794 4.99915 2.90643 + +11 +-1182.61 +O 2.00292 -0.80948 0.40270 +C 2.42795 0.21385 -0.11588 +N 3.03741 1.25240 0.56207 +C 4.10535 2.00094 -0.02857 +C 2.76866 2.61671 0.20408 +C 2.60328 3.56853 1.26243 +N 2.47660 4.36458 2.09809 +H 2.35074 0.38801 -1.20313 +H 4.38966 1.71043 -1.03114 +H 4.91935 2.19204 0.65933 +H 2.11326 2.74705 -0.64938 + +12 +-1288.62 +O 1.41309 -0.12441 0.42462 +C 2.62001 0.08691 0.41337 +N 3.20331 1.32399 0.38287 +C 2.51260 2.60267 0.18840 +C 3.74545 3.07436 -0.60100 +C 4.23362 1.62540 -0.45492 +O 5.18459 0.97902 -0.82628 +H 3.35954 -0.73068 0.35816 +H 2.32917 3.13293 1.12661 +H 1.59012 2.52385 -0.39412 +H 3.55149 3.38059 -1.63108 +H 4.38179 3.80441 -0.09461 + +12 +-1356. +O 2.76072 -1.07640 0.01093 +C 2.17574 -0.00031 -0.00219 +N 2.91158 1.18839 0.00278 +C 2.37214 2.46011 -0.01058 +C 3.39942 3.37852 -0.00028 +C 4.61175 2.65309 0.02009 +C 4.28667 1.31497 0.02158 +H 1.07763 0.08840 -0.01806 +H 1.29999 2.60483 -0.02634 +H 3.28686 4.45550 -0.00675 +H 5.61545 3.05920 0.03239 +H 4.91134 0.43033 0.03439 + +16 +-1621.71 +O 1.50920 -0.06591 1.09931 +C 2.43281 0.08049 0.30899 +N 3.00341 1.27568 -0.02882 +C 2.57064 2.54370 0.52319 +C 3.28310 3.58062 -0.33440 +C 4.56778 2.86481 -0.74279 +C 4.10763 1.42909 -0.95262 +H 2.89406 -0.77406 -0.21318 +H 2.90257 2.58783 1.56619 +H 1.48091 2.63351 0.49137 +H 2.68587 3.80380 -1.22687 +H 3.46540 4.51702 0.19978 +H 5.03257 3.29376 -1.63451 +H 5.29223 2.91032 0.07922 +H 3.72103 1.27389 -1.96572 +H 4.88852 0.68973 -0.75249 + +14 +-1478.95 +O 2.79252 -0.97871 -0.07925 +C 2.36733 0.12746 0.22854 +N 2.99613 1.31366 -0.02055 +C 4.27356 1.38469 -0.69738 +C 4.52163 2.85521 -0.72248 +C 3.52226 3.52945 -0.13969 +C 2.46508 2.60553 0.35732 +H 1.40512 0.25627 0.75166 +H 4.18549 0.95806 -1.70066 +H 5.02886 0.84276 -0.12102 +H 5.40237 3.30212 -1.16011 +H 3.47629 4.60375 -0.03672 +H 2.34430 2.64994 1.44336 +H 1.50161 2.76517 -0.13490 + +14 +-1480.73 +O 1.17381 -0.02969 -0.71309 +C 2.29225 0.09929 -0.23118 +N 2.94324 1.28223 0.01812 +C 4.28094 1.38295 0.59612 +C 4.55892 2.88786 0.67471 +C 3.30315 3.48421 0.11283 +C 2.43752 2.52882 -0.23613 +H 2.89896 -0.77566 0.05668 +H 4.99347 0.85893 -0.05033 +H 4.28503 0.90458 1.58167 +H 5.43158 3.16367 0.07504 +H 4.72300 3.20929 1.70766 +H 3.12729 4.54476 0.00684 +H 1.45141 2.65145 -0.66780 + +11 +-1219.26 +O 2.81694 -1.06731 0.03766 +C 2.22482 0.00648 -0.00561 +N 2.91572 1.22512 0.00343 +C 2.35301 2.48419 -0.04170 +C 3.38986 3.38586 -0.01259 +C 4.54620 2.59149 0.05007 +N 4.27103 1.28678 0.06022 +H 1.12654 0.07192 -0.05357 +H 1.28195 2.61814 -0.08964 +H 3.32292 4.46451 -0.03353 +H 5.58142 2.90792 0.08893 + +17 +-1687.21 +C 0.99861 -0.03849 0.08112 +C 2.51411 -0.02955 0.07354 +C 3.11867 1.16884 0.81933 +C 4.48910 0.67100 1.28469 +C 4.23924 -0.81087 1.39902 +N 5.08863 -1.61298 1.92621 +N 3.05153 -1.15445 0.82286 +H 0.61555 -0.92796 -0.43040 +H 0.60296 0.84574 -0.42846 +H 0.60058 -0.05185 1.10177 +H 2.89139 -0.06322 -0.95563 +H 2.51120 1.42833 1.69605 +H 3.19159 2.05981 0.18836 +H 5.26086 0.84582 0.52884 +H 4.79401 1.10539 2.23946 +H 4.70949 -2.56245 1.90029 +H 2.96469 -2.07946 0.42194 + +15 +-1471.66 +O 1.54945 -0.12065 1.06545 +C 2.42361 0.06647 0.22749 +N 2.90890 1.29629 -0.15973 +C 2.55848 2.53716 0.50221 +C 3.32106 3.57272 -0.29269 +C 4.53114 2.79309 -0.78811 +N 4.03402 1.42132 -1.00837 +H 2.89886 -0.76543 -0.31937 +H 2.89638 2.48148 1.54291 +H 1.47533 2.68839 0.48507 +H 2.71890 3.90506 -1.14739 +H 3.58812 4.44995 0.30284 +H 4.95751 3.22127 -1.70012 +H 5.31236 2.77086 -0.01974 +H 3.68867 1.35620 -1.97034 + +13 +-1339.22 +O 1.12347 -0.02678 -0.57773 +C 2.26961 0.11217 -0.17028 +N 2.94249 1.28866 0.08153 +C 4.30578 1.38008 0.56500 +C 4.55911 2.86628 0.67248 +C 3.23911 3.39256 0.21059 +N 2.35524 2.50871 -0.11263 +H 2.90310 -0.76465 0.04399 +H 4.97634 0.88785 -0.14653 +H 4.38363 0.86761 1.52910 +H 5.35673 3.21325 0.01134 +H 4.75920 3.19325 1.69560 +H 3.05721 4.47555 0.15849 + +14 +-1383.17 +O 1.31722 0.02539 0.64995 +C 2.36832 0.19007 0.04294 +N 3.22510 1.24858 0.19301 +C 2.85127 2.50971 0.79622 +C 3.10137 3.51024 -0.29839 +C 4.29601 2.89388 -0.98730 +O 4.09553 1.47262 -0.90953 +H 2.75064 -0.55769 -0.67305 +H 3.52069 2.67574 1.64668 +H 1.81641 2.50870 1.14918 +H 2.24769 3.52663 -0.98665 +H 3.27840 4.52716 0.06002 +H 4.37423 3.19635 -2.03504 +H 5.23225 3.13601 -0.47275 + +11 +-1231.29 +O 2.81061 -1.05541 0.02083 +C 2.19228 0.00120 0.00021 +N 2.89320 1.20134 0.00382 +C 2.35033 2.46629 -0.01706 +C 3.42170 3.32801 -0.00352 +N 4.60129 2.63494 0.02492 +C 4.25610 1.36572 0.02873 +H 1.09218 0.05799 -0.02145 +H 1.28381 2.63896 -0.03904 +H 3.40658 4.41090 -0.01274 +H 4.93587 0.52282 0.04877 + +13 +-1357.61 +O 1.16622 0.00940 -0.66963 +C 2.29748 0.10499 -0.21275 +N 2.96378 1.27227 0.05250 +C 4.28627 1.37296 0.58427 +C 4.50144 2.87592 0.67212 +N 3.26113 3.51078 0.15809 +C 2.47844 2.53352 -0.15401 +H 2.89951 -0.78546 0.03489 +H 4.99508 0.88307 -0.09098 +H 4.33365 0.87991 1.56042 +H 5.35800 3.19004 0.06673 +H 4.67730 3.19121 1.70587 +H 1.46383 2.63281 -0.56846 + +12 +-1274.41 +O 1.27299 0.00325 0.73584 +C 2.37571 0.09330 0.21506 +N 3.13282 1.22323 0.18191 +C 2.70994 2.60090 0.44825 +C 3.88646 3.04202 -0.44616 +O 4.33621 4.10625 -0.81597 +C 4.25809 1.56445 -0.68649 +H 2.86213 -0.75753 -0.28993 +H 2.80504 2.88596 1.49733 +H 1.72354 2.84742 0.05120 +H 4.13815 1.23010 -1.71858 +H 5.22516 1.26722 -0.27756 + +13 +-1329. +O 1.19633 -0.06432 -0.69323 +C 2.26862 0.11024 -0.12505 +N 2.92680 1.31403 0.03943 +N 4.17598 1.41738 0.70601 +C 4.46503 2.87337 0.75793 +C 3.32462 3.49708 0.02984 +C 2.47590 2.54105 -0.34689 +H 2.82934 -0.72969 0.31920 +H 4.87258 0.99070 0.09233 +H 5.41800 3.09692 0.26829 +H 4.50198 3.21260 1.79753 +H 3.19951 4.55459 -0.13864 +H 1.53618 2.64642 -0.87146 + +12 +-1241.96 +O 1.21065 -0.10449 -0.65789 +C 2.27371 0.11596 -0.08688 +N 2.86454 1.33076 0.08489 +O 4.09957 1.42014 0.77048 +C 4.43727 2.82770 0.77361 +C 3.31918 3.49066 0.05380 +C 2.44659 2.55690 -0.31457 +H 2.86810 -0.69957 0.35750 +H 5.39178 2.96278 0.25780 +H 4.51561 3.16954 1.80918 +H 3.23613 4.54843 -0.13408 +H 1.51830 2.67650 -0.85478 + +16 +-1602.21 +O 1.52632 0.68820 2.77444 +C 2.41763 1.13109 2.06372 +N 3.38990 0.34816 1.50973 +C 4.45855 0.86196 0.65271 +C 5.65580 1.48116 1.41349 +C 6.56941 0.82398 0.35865 +C 5.44840 -0.21384 0.14386 +H 2.51281 2.19938 1.80977 +H 3.30533 -0.63572 1.73947 +H 4.07245 1.50135 -0.15143 +H 5.80652 1.09207 2.42765 +H 5.68376 2.57351 1.44467 +H 6.75942 1.45634 -0.51623 +H 7.51900 0.43046 0.72912 +H 5.30324 -0.54121 -0.88907 +H 5.54090 -1.09711 0.78713 + +15 +-1465.91 +O 0.78149 0.70854 -0.26828 +C 1.96548 0.86838 -0.52810 +N 2.92636 1.01130 0.43053 +C 4.35756 1.16460 0.13751 +C 5.25500 1.45933 1.35849 +N 6.24475 0.49248 0.82897 +C 5.15898 -0.15243 0.05444 +H 2.35706 0.90981 -1.55765 +H 2.57632 0.94769 1.38026 +H 4.54179 1.84602 -0.70322 +H 4.83964 1.16096 2.32870 +H 5.61997 2.48780 1.43777 +H 6.95852 0.92576 0.24126 +H 5.44327 -0.46749 -0.95396 +H 4.70825 -1.00676 0.57365 + +15 +-1554.85 +C 0.97773 -0.03495 -0.00743 +C 2.45633 0.06838 -0.00028 +C 3.28839 1.17054 0.00491 +C 4.62521 0.69911 0.00885 +C 4.57582 -0.67388 0.00601 +N 5.55222 -1.59130 0.00613 +N 3.25983 -1.04804 0.00080 +H 0.51478 0.95697 0.00162 +H 0.62572 -0.58137 0.87339 +H 0.63338 -0.56169 -0.90316 +H 2.96979 2.20487 0.00494 +H 5.52239 1.30238 0.01241 +H 5.39411 -2.59304 0.03218 +H 6.53111 -1.31880 0.03283 +H 2.93388 -2.00292 -0.00367 + +14 +-1399.12 +O 2.04728 2.79629 0.31410 +C 1.93881 1.59969 0.53993 +N 2.95025 0.67941 0.43158 +C 4.32307 1.08266 0.05013 +C 5.17678 1.63902 1.19643 +O 6.04602 0.48021 1.17677 +C 5.35402 -0.05088 0.02447 +H 0.99261 1.13806 0.86707 +H 2.74758 -0.27281 0.71273 +H 4.33187 1.69728 -0.85664 +H 4.67937 1.74488 2.16534 +H 5.72738 2.55599 0.96451 +H 6.00192 -0.06964 -0.85717 +H 4.97280 -1.05783 0.21801 + +16 +-1604.06 +O 2.03000 0.26986 -0.10650 +C 2.35400 1.08814 0.74055 +N 3.30206 2.06522 0.58547 +C 3.97142 2.25487 -0.67871 +C 5.01692 3.31271 -0.53382 +C 5.24989 4.31008 -1.64024 +C 4.62928 4.75867 -0.34654 +H 1.89550 1.11893 1.74281 +H 3.41506 2.75819 1.31205 +H 3.21558 2.52117 -1.42528 +H 4.42461 1.30486 -0.98344 +H 5.88618 2.94850 0.00327 +H 4.61553 4.27556 -2.51924 +H 6.27045 4.61276 -1.84574 +H 5.23242 5.36323 0.32163 +H 3.57762 5.02246 -0.35656 + +15 +-1471.76 +O 2.89120 -1.06015 0.63128 +C 2.39315 0.01413 0.32623 +N 3.08342 1.14876 0.00225 +C 4.52039 1.14815 -0.13678 +C 5.02633 2.54993 0.00916 +C 5.98613 3.13319 -0.99373 +N 4.59406 3.57696 -0.94635 +H 1.30368 0.17164 0.28860 +H 2.58564 1.93122 -0.40471 +H 4.75315 0.72768 -1.12156 +H 4.96780 0.49729 0.62200 +H 5.09298 2.85985 1.04545 +H 6.26585 2.54509 -1.85901 +H 6.73353 3.83531 -0.64694 +H 4.52567 4.48979 -0.49076 + +14 +-1399.78 +O 3.07358 0.28935 1.43178 +C 2.97337 1.50718 1.47407 +N 3.64566 2.39007 0.67443 +C 4.48301 1.93593 -0.41103 +C 5.44604 3.01273 -0.78029 +C 5.66746 3.41933 -2.21339 +O 4.84171 4.19326 -1.33087 +H 2.31002 2.02232 2.19024 +H 3.36790 3.36417 0.68006 +H 3.82366 1.67417 -1.24589 +H 5.02009 1.03033 -0.11001 +H 6.24524 3.14118 -0.06295 +H 5.17485 2.86460 -3.00202 +H 6.63004 3.83351 -2.48610 + +12 +-1314.01 +O 0.91880 0.07938 -0.02238 +C 2.14280 0.05521 -0.02277 +N 2.91262 1.18634 -0.01151 +C 4.28208 1.20512 -0.01142 +C 4.97936 2.34740 0.00000 +C 6.38536 2.34740 0.00000 +C 7.57552 2.34740 0.00000 +H 2.72025 -0.88378 -0.03225 +H 2.38964 2.05531 -0.00273 +H 4.78514 0.23986 -0.02113 +H 4.47657 3.30942 0.00968 +H 8.64094 2.34854 0.00001 + +14 +-1451.03 +O 2.79732 1.09164 -2.33965 +C 2.21842 1.12315 -1.26393 +N 2.82206 1.14939 -0.03442 +C 4.26544 1.22378 0.10649 +C 4.80654 2.64840 -0.03947 +C 4.34543 3.52190 1.05433 +C 3.96901 4.23885 1.94226 +H 1.11875 1.13662 -1.18196 +H 2.24832 1.30939 0.78388 +H 4.72065 0.58285 -0.65713 +H 4.51384 0.80891 1.08962 +H 4.50320 3.07414 -1.00272 +H 5.90214 2.61412 -0.03213 +H 3.63737 4.88066 2.72521 + +11 +-1222.38 +O 0.89740 0.42418 1.12445 +C 2.12022 0.39158 1.14946 +N 2.90160 1.36073 0.57878 +C 4.27183 1.36882 0.57815 +C 4.97936 2.34740 0.00000 +C 6.38536 2.34740 0.00000 +N 7.53637 2.34740 0.00000 +H 2.68753 -0.42055 1.63313 +H 2.37782 2.10763 0.13368 +H 4.76443 0.53292 1.07422 +H 4.48986 3.17881 -0.49379 + +13 +-1360.52 +O 2.60333 2.29709 2.31287 +C 2.10901 1.73172 1.34883 +N 2.81345 1.23792 0.28153 +C 4.25868 1.35688 0.20256 +C 4.73432 2.75517 -0.18983 +C 4.38618 3.05213 -1.58445 +N 4.10873 3.26482 -2.69094 +H 1.02330 1.57192 1.23994 +H 2.30114 0.84849 -0.50223 +H 4.60610 0.60373 -0.51352 +H 4.67016 1.10085 1.18585 +H 5.82303 2.80620 -0.07462 +H 4.30275 3.51408 0.47168 + +12 +-1286.76 +O 2.32152 3.71585 0.95814 +C 2.74254 3.72249 -0.19023 +N 3.89979 3.12196 -0.64012 +C 4.74661 2.41968 0.18028 +C 5.86359 1.84517 -0.27618 +C 6.73434 1.10307 0.65473 +O 7.76396 0.56693 0.26306 +H 2.21003 4.23342 -1.00933 +H 4.12377 3.21096 -1.62477 +H 4.44985 2.36064 1.22730 +H 6.18721 1.88440 -1.30786 +H 6.41016 1.05924 1.70770 + +13 +-1314.55 +O 2.50574 -0.36525 -0.75193 +C 2.76936 0.62184 -1.43104 +N 3.61870 1.64598 -1.09547 +C 4.16186 1.57084 0.07431 +N 5.04748 2.45580 0.67193 +C 6.04147 3.09642 -0.20313 +C 4.89320 3.87987 0.33421 +H 2.30111 0.74429 -2.42258 +H 3.95884 0.73408 0.76851 +H 6.02874 2.77779 -1.23611 +H 7.00829 3.19980 0.26789 +H 5.05600 4.53069 1.18126 +H 4.06583 4.12063 -0.31883 + +18 +-1768.47 +C 0.88145 0.09331 0.18835 +C 2.39170 0.07693 -0.01443 +C 3.16211 1.06169 0.90781 +C 4.09690 -0.11927 1.20047 +N 3.03876 -1.03164 0.73002 +C 2.81118 0.11107 -1.45018 +C 2.55585 -0.90110 -2.29105 +H 0.61523 0.05958 1.25167 +H 0.39562 -0.76294 -0.29334 +H 0.44209 1.00714 -0.22791 +H 2.60218 1.40421 1.78702 +H 3.63176 1.93103 0.43806 +H 5.00325 -0.13789 0.58417 +H 4.37970 -0.24815 2.24868 +H 3.37488 -1.79754 0.14984 +H 3.32346 0.99729 -1.81454 +H 2.03210 -1.79719 -1.97222 +H 2.86285 -0.84648 -3.33107 + +10 +-1130.71 +O 0.86161 1.23017 -0.00530 +C 2.02064 0.83424 -0.00343 +N 3.08537 1.68512 -0.00191 +C 4.38642 1.26372 -0.00073 +O 4.75697 0.09875 -0.00011 +C 5.36889 2.32498 -0.00010 +C 6.18468 3.20668 0.00041 +H 2.28698 -0.23574 -0.00293 +H 2.87132 2.67056 -0.00248 +H 6.91947 3.97900 0.00086 + +15 +-1452.15 +O 1.80620 -0.75845 2.97268 +C 2.43450 -0.13025 2.13003 +N 3.79478 -0.20789 1.99219 +N 4.44423 0.53081 1.00523 +C 5.69695 1.15047 1.52110 +C 6.35790 0.76265 0.18511 +C 5.28696 -0.34257 0.14064 +H 1.95383 0.55138 1.40853 +H 4.29566 -0.82055 2.62730 +H 6.14548 0.65809 2.39384 +H 5.63027 2.22495 1.71433 +H 6.25582 1.51868 -0.60216 +H 7.39670 0.42882 0.23716 +H 4.86777 -0.54752 -0.84856 +H 5.60944 -1.28854 0.59505 + +15 +-1454.8 +O 2.16253 1.54261 -0.26748 +C 3.24398 1.18409 0.18187 +N 4.41823 1.90497 0.11424 +N 4.43958 3.12175 -0.58578 +C 4.54340 4.19606 0.41039 +C 5.88690 4.79912 0.71235 +C 4.86909 5.58573 -0.06175 +H 3.38591 0.22072 0.69757 +H 5.29572 1.50532 0.43079 +H 3.54218 3.20404 -1.08467 +H 3.82585 4.14102 1.22808 +H 6.75282 4.43274 0.17351 +H 6.09009 5.09860 1.73333 +H 4.37580 6.41285 0.43515 +H 5.04593 5.74413 -1.11916 + +11 +-1167.58 +O 0.78387 2.20131 0.24879 +C 1.91216 1.73410 0.15656 +N 3.05005 2.49456 0.21176 +N 4.27355 1.90967 0.10231 +C 5.27003 2.72140 0.16821 +C 6.53141 2.05003 0.04713 +C 7.59104 1.49158 -0.05393 +H 2.11101 0.65817 0.02074 +H 2.94211 3.49554 0.33566 +H 5.23037 3.81463 0.30106 +H 8.52431 0.98629 -0.14455 + +13 +-1298.52 +O 4.09978 2.30781 -3.13669 +C 3.07174 2.50396 -2.50205 +N 2.94032 2.39619 -1.13143 +N 4.02436 1.93041 -0.35314 +C 4.88953 3.04136 0.06489 +C 5.97155 2.53572 0.92061 +C 6.85807 2.13034 1.62035 +H 2.12133 2.79450 -2.97889 +H 2.02434 2.47262 -0.69644 +H 4.59557 1.31934 -0.95067 +H 4.30290 3.78103 0.62168 +H 5.31680 3.54441 -0.81063 +H 7.64426 1.76932 2.24282 + +14 +-1363.19 +O 4.21227 0.36538 2.03991 +C 4.13048 1.49989 1.58669 +N 4.75559 1.90669 0.44450 +O 4.21841 3.08049 -0.11920 +C 5.28800 4.04505 -0.17412 +C 6.00577 4.15718 -1.49109 +C 5.03992 5.22695 -1.06923 +H 3.56183 2.30223 2.08461 +H 5.03343 1.17940 -0.20335 +H 5.85221 4.23878 0.73374 +H 5.70773 3.49640 -2.29564 +H 7.06368 4.38929 -1.47094 +H 5.44220 6.18480 -0.76375 +H 4.08737 5.28576 -1.58299 + +12 +-1206.69 +O 0.86061 0.94074 -1.16165 +C 2.06551 1.06558 -0.98828 +N 2.60996 1.82407 0.00968 +O 3.96299 1.52188 0.29778 +C 4.75671 2.68307 0.01968 +C 6.16202 2.39234 0.31897 +C 7.31559 2.15989 0.56392 +H 2.81781 0.60008 -1.64596 +H 2.00523 2.00155 0.80494 +H 4.40465 3.51615 0.63875 +H 4.64467 2.95462 -1.03627 +H 8.33696 1.95077 0.78276 + +14 +-1411.06 +O 1.28435 -0.00427 0.83629 +C 2.06721 0.14500 -0.27248 +O 1.89222 -0.54671 -1.26890 +C 3.15730 1.26071 -0.07632 +C 2.80315 2.69055 -0.53341 +C 3.46376 3.13902 0.77756 +N 3.17057 1.79787 1.33813 +H 1.59600 0.66282 1.49286 +H 4.15128 0.93265 -0.40760 +H 1.72819 2.90004 -0.58799 +H 3.28408 3.03562 -1.45205 +H 4.53515 3.35351 0.68857 +H 2.97505 3.96885 1.29458 +H 3.93381 1.42679 1.90968 + +14 +-1395.1 +O 2.03537 0.16442 1.22122 +C 2.32663 1.08561 1.96494 +O 3.44296 1.85246 1.89504 +C 4.33911 1.49930 0.81917 +C 5.71904 2.18944 0.83706 +N 6.34747 0.90819 0.44566 +C 5.15810 0.19716 0.96759 +H 1.70885 1.42506 2.81093 +H 3.84854 1.59667 -0.15986 +H 6.03727 2.54805 1.82293 +H 5.84960 2.99887 0.11271 +H 6.46282 0.80580 -0.56389 +H 4.82524 -0.64238 0.35026 +H 5.27799 -0.15244 1.99974 + +14 +-1407.7 +O 0.97112 0.54567 0.83586 +C 1.98270 0.08686 0.04478 +O 1.89975 -1.01265 -0.49620 +C 3.18043 1.06136 -0.08325 +C 2.85973 2.53446 -0.42232 +N 2.79488 2.78540 1.04372 +C 3.74946 1.65720 1.22405 +H 1.19363 1.43758 1.19086 +H 3.95548 0.63173 -0.73100 +H 1.92358 2.71818 -0.95666 +H 3.67108 3.06944 -0.93047 +H 3.16208 3.69624 1.33063 +H 4.80409 1.95232 1.16609 +H 3.59385 1.07132 2.13410 + +16 +-1615.04 +C 0.92506 -0.02967 0.17756 +C 2.43026 0.05626 -0.02319 +C 3.15850 1.10849 0.84836 +C 4.15798 -0.01254 1.16737 +N 3.14238 -0.99531 0.74306 +C 2.81144 0.02360 -1.42465 +C 3.12712 -0.00432 -2.58405 +H 0.65904 -0.06384 1.24016 +H 0.50669 -0.92616 -0.29487 +H 0.42301 0.84298 -0.25556 +H 2.59187 1.45378 1.72185 +H 3.57410 1.98065 0.33503 +H 5.05656 -0.00586 0.53957 +H 4.45963 -0.09064 2.21547 +H 3.50449 -1.75857 0.17401 +H 3.40523 -0.02930 -3.61260 + +14 +-1395.2 +O 5.45007 0.34413 -1.08341 +C 5.01924 0.49594 0.04702 +O 4.52340 1.63543 0.58659 +C 4.48392 2.77074 -0.29425 +C 5.76826 3.53426 -0.19343 +C 6.80785 3.43167 -1.27921 +N 6.01516 4.64748 -1.11237 +H 4.98097 -0.30064 0.80580 +H 3.66032 3.40472 0.05226 +H 4.24226 2.47031 -1.32204 +H 6.08490 3.68774 0.83069 +H 6.58886 2.83761 -2.15858 +H 7.85342 3.48815 -1.00514 +H 6.56783 5.37883 -0.66025 + +14 +-1411.7 +O 2.36471 -1.01062 -1.15533 +C 2.12950 0.22193 -0.64679 +O 1.28820 0.97553 -1.11461 +C 2.94253 0.53503 0.58752 +C 4.38537 0.13159 0.47802 +C 5.05151 -0.61476 1.60394 +N 4.71679 -1.29132 0.34924 +H 3.07621 -1.47484 -0.65121 +H 2.44951 0.04865 1.43731 +H 2.89902 1.61689 0.75795 +H 4.97046 0.81679 -0.12565 +H 4.46683 -0.90484 2.46866 +H 6.10248 -0.43427 1.79584 +H 5.57366 -1.42519 -0.20088 + +14 +-1403.59 +O 1.37383 -0.71803 -0.46946 +C 1.79050 0.08338 -1.48253 +O 1.35981 -0.01392 -2.62217 +C 2.82432 1.11678 -1.04481 +N 3.19076 0.86565 0.37205 +C 4.55956 0.37914 0.54916 +C 4.20242 1.80760 0.85318 +H 1.86312 -0.43461 0.33958 +H 2.35539 2.10316 -1.12824 +H 3.67779 1.05414 -1.72933 +H 5.16857 0.17118 -0.32301 +H 4.72376 -0.28931 1.38722 +H 4.11842 2.10184 1.89285 +H 4.55523 2.58295 0.18314 + +10 +-1076.42 +O 2.81343 3.31405 1.18659 +C 3.25801 4.01962 0.29402 +O 4.44633 3.91113 -0.37664 +N 5.17280 2.80505 0.10300 +C 6.28227 2.72657 -0.53818 +C 7.08788 1.61965 -0.11003 +C 7.76492 0.69352 0.24553 +H 2.72438 4.89244 -0.11334 +H 6.63117 3.40078 -1.33513 +H 8.35447 -0.13218 0.57104 + +13 +-1309.71 +O 1.13921 0.03942 -0.20591 +N 2.51706 -0.05322 -0.32747 +C 3.21111 -1.15794 0.07794 +C 4.44427 -0.81657 0.48012 +C 4.63516 0.68763 0.40861 +C 3.22870 1.09301 -0.03774 +N 2.79325 2.30966 -0.09156 +H 0.99133 0.99877 -0.34695 +H 2.74110 -2.13008 0.05946 +H 5.18987 -1.50346 0.85215 +H 4.86540 1.11814 1.38563 +H 5.37631 0.97519 -0.34022 +H 3.53788 2.95669 0.19143 + +13 +-1304.85 +O 1.21964 0.03367 -0.01592 +N 2.54708 0.02066 0.45569 +C 3.26059 -1.19755 0.05350 +C 4.50710 -0.63212 -0.57245 +C 4.54961 0.70574 -0.60068 +C 3.29121 1.11039 0.04074 +N 2.96473 2.35071 0.17633 +H 1.01115 0.97929 -0.13530 +H 2.69713 -1.79260 -0.67263 +H 3.49906 -1.80489 0.93104 +H 5.28883 -1.26625 -0.96588 +H 5.29824 1.37449 -0.98387 +H 2.10688 2.40909 0.72854 + +15 +-1445. +O 1.27907 -0.01856 -0.28759 +N 2.52286 -0.06887 0.35683 +C 3.28406 1.16988 0.15699 +C 4.33980 0.77819 -0.87490 +C 4.62405 -0.69197 -0.58413 +C 3.28086 -1.14402 -0.07451 +N 2.95749 -2.38995 -0.06033 +H 0.78700 -0.76228 0.10616 +H 3.75995 1.45065 1.10325 +H 2.66253 2.00459 -0.18214 +H 3.92294 0.87997 -1.88474 +H 5.23659 1.40151 -0.81547 +H 4.92909 -1.24402 -1.47648 +H 5.36915 -0.81512 0.20773 +H 2.03031 -2.48626 0.35591 + +12 +-1255.81 +O 1.12832 -0.05437 -0.35119 +N 2.47726 -0.00308 -0.02003 +C 3.18684 -1.14345 0.12071 +C 4.44485 -0.82336 0.44253 +C 4.60945 0.68078 0.53016 +C 3.19538 1.14472 0.19597 +O 2.78771 2.29358 0.13440 +H 0.89854 0.89614 -0.36816 +H 2.73851 -2.11479 -0.02014 +H 5.24238 -1.52991 0.61893 +H 4.88354 0.99382 1.54003 +H 5.31700 1.04881 -0.21612 + +12 +-1257.1 +O 1.19382 -0.01061 0.27721 +N 2.60088 -0.00098 0.40585 +C 3.26231 -1.20444 -0.02980 +C 4.56415 -0.64687 -0.50475 +C 4.57580 0.69178 -0.52835 +C 3.23915 1.12308 -0.09076 +O 2.76544 2.23409 -0.25273 +H 1.00129 0.92512 0.05500 +H 2.70813 -1.68260 -0.84289 +H 3.37381 -1.88157 0.81984 +H 5.39310 -1.26939 -0.80956 +H 5.34837 1.36421 -0.85447 + +14 +-1400.63 +O 1.19329 -0.02687 0.40314 +N 2.38235 0.04785 -0.35130 +C 3.20413 1.19932 -0.09364 +C 4.48447 0.83067 -0.82031 +C 4.58352 -0.68735 -0.64232 +C 3.15893 -1.10593 -0.36349 +O 2.76987 -2.23197 -0.09816 +H 1.10890 -0.99105 0.56355 +H 3.36887 1.29070 0.98566 +H 2.72846 2.10400 -0.47920 +H 4.39080 1.06529 -1.88827 +H 5.36020 1.36119 -0.43574 +H 4.96966 -1.18035 -1.53706 +H 5.19878 -0.93772 0.22680 + +18 +-1768.92 +C 0.84946 -0.08151 0.31705 +C 2.30871 0.14512 -0.02699 +C 3.08458 1.12768 0.86928 +C 4.10900 0.00113 1.06738 +N 3.16762 -0.95054 0.45773 +C 5.40918 0.05138 0.34647 +C 5.56937 0.53763 -0.89121 +H 0.43669 -0.91285 -0.26468 +H 0.25995 0.81134 0.08347 +H 0.70722 -0.30733 1.37986 +H 2.43924 0.34848 -1.09737 +H 2.56648 1.41231 1.79331 +H 3.43042 2.04180 0.37754 +H 4.28625 -0.21254 2.12923 +H 3.57004 -1.52605 -0.28031 +H 6.27215 -0.33879 0.88078 +H 4.75046 0.94147 -1.47572 +H 6.55194 0.54182 -1.35451 + +13 +-1303.56 +O 1.09716 -0.22132 -0.57251 +N 2.40085 -0.07061 -0.13248 +C 2.96677 1.15886 0.03631 +C 4.23796 1.24295 0.44383 +C 5.04442 -0.00286 0.71501 +N 4.35390 -1.29132 0.46996 +C 3.12884 -1.21585 0.07136 +H 0.59992 -0.29174 0.26238 +H 2.34067 2.01448 -0.18520 +H 4.71795 2.20588 0.57892 +H 5.94343 0.02124 0.08918 +H 5.37292 0.01283 1.76009 +H 2.56057 -2.13815 -0.13464 + +15 +-1447.43 +O 1.01862 0.03287 0.32662 +N 2.31507 0.15407 -0.17449 +C 3.00695 1.34266 0.28721 +C 4.40708 1.30562 -0.30283 +C 5.10011 0.01061 0.11037 +N 4.28884 -1.19547 -0.11068 +C 3.01511 -1.02849 -0.19582 +H 0.46909 0.10266 -0.47715 +H 2.47680 2.23999 -0.04816 +H 3.04824 1.35998 1.38267 +H 4.98936 2.17036 0.03296 +H 4.34914 1.35394 -1.39768 +H 5.37368 0.05386 1.17148 +H 6.03278 -0.09019 -0.45545 +H 2.36376 -1.90833 -0.32512 + +13 +-1293.71 +O 1.18630 0.10342 -0.47060 +N 2.32553 -0.02451 0.32222 +C 3.02886 1.16813 0.39989 +N 4.27984 1.20433 0.02888 +C 4.61357 -0.13402 -0.42636 +C 4.55586 -1.31372 0.50215 +C 3.32737 -0.94212 -0.27302 +H 0.57101 -0.52267 -0.04851 +H 2.45245 2.03876 0.74650 +H 5.25715 -0.21950 -1.29108 +H 5.08693 -2.21022 0.20620 +H 4.58119 -1.12066 1.56745 +H 2.99784 -1.54895 -1.10469 + +13 +-1302.5 +O 1.14642 0.00154 -0.08327 +N 2.51949 0.01043 -0.27879 +C 3.19449 -1.05359 0.24864 +N 4.41336 -0.85662 0.67194 +C 4.60296 0.62236 0.45582 +C 3.27521 1.13687 -0.07612 +C 2.95871 2.42574 -0.24364 +H 0.82803 0.57338 -0.80323 +H 2.66230 -2.01663 0.28016 +H 4.85724 1.09038 1.41282 +H 5.41003 0.77703 -0.26789 +H 3.67266 3.20854 -0.01677 +H 1.98384 2.72784 -0.61071 + +16 +-1584.21 +O 1.24615 0.07406 0.73424 +N 2.37499 -0.00017 -0.08878 +C 2.96171 1.15204 -0.17012 +C 2.53632 2.42749 0.50677 +C 3.28742 3.45969 -0.32311 +C 4.59141 2.76874 -0.70549 +C 4.19827 1.32835 -1.01097 +H 0.87694 -0.82613 0.66229 +H 2.88893 2.41177 1.54340 +H 1.45670 2.58344 0.47667 +H 2.71469 3.70038 -1.22724 +H 3.45614 4.38925 0.22808 +H 5.07793 3.24929 -1.55948 +H 5.29001 2.79612 0.13927 +H 3.93611 1.19448 -2.06468 +H 4.97747 0.61709 -0.72631 + +12 +-1303.12 +O 0.89836 0.03348 0.00725 +N 2.29147 -0.11562 -0.00233 +C 2.87995 1.03203 -0.00339 +C 2.29525 2.39062 0.00384 +C 3.33897 3.22580 -0.00111 +C 4.57348 2.49743 -0.01110 +C 4.34859 1.18164 -0.01279 +H 0.59279 -0.89257 0.00680 +H 1.24395 2.61164 0.01139 +H 3.27731 4.30382 0.00191 +H 5.54617 2.96617 -0.01644 +H 5.04775 0.36593 -0.01942 + +14 +-1441.97 +O 1.13217 0.14944 0.54076 +N 2.39483 0.01564 -0.04937 +C 2.98465 1.16988 -0.13836 +C 4.36064 1.27928 -0.74823 +C 4.55032 2.75908 -0.67481 +C 3.52325 3.39946 -0.10662 +C 2.41804 2.49187 0.32492 +H 0.79745 -0.76667 0.52614 +H 4.35636 0.91469 -1.77850 +H 5.09431 0.74160 -0.14261 +H 5.43818 3.25003 -1.05030 +H 3.48056 4.47142 0.03291 +H 2.28722 2.49887 1.40948 +H 1.48133 2.71769 -0.19087 + +14 +-1445.43 +O 1.04332 0.09430 -0.39276 +N 2.36097 -0.01234 0.06631 +C 2.93734 1.14389 0.10668 +C 4.35820 1.26706 0.58226 +C 4.54474 2.77350 0.69373 +C 3.32157 3.35386 0.05734 +C 2.38849 2.45851 -0.27501 +H 0.72735 -0.82552 -0.33134 +H 5.02964 0.83081 -0.16322 +H 4.49942 0.76083 1.54015 +H 5.45639 3.09955 0.18301 +H 4.60814 3.08642 1.74230 +H 3.20267 4.42013 -0.09385 +H 1.42446 2.61889 -0.72164 + +15 +-1458.84 +O 1.19002 0.08975 0.56175 +N 2.36404 0.02277 -0.19472 +C 3.00886 1.14411 -0.15506 +C 2.58848 2.39888 0.57362 +C 3.31124 3.45999 -0.26089 +C 4.56538 2.76613 -0.79667 +N 4.19165 1.37211 -0.80382 +H 0.82055 -0.80493 0.44633 +H 2.96982 2.36166 1.59852 +H 1.50829 2.55347 0.57627 +H 2.67158 3.75593 -1.10254 +H 3.54331 4.36193 0.31275 +H 4.82836 3.12288 -1.79636 +H 5.41604 2.91910 -0.12553 +H 4.43789 0.76376 -1.57386 + +13 +-1321.55 +O 1.06557 0.21893 0.46872 +N 2.35539 0.02409 -0.04954 +C 2.96287 1.16160 -0.15157 +C 4.38689 1.26905 -0.70018 +C 4.55571 2.77780 -0.64657 +C 3.45826 3.36433 -0.14921 +N 2.52988 2.42377 0.15894 +H 0.71653 -0.69165 0.49163 +H 4.43573 0.88613 -1.72185 +H 5.09264 0.75335 -0.04528 +H 5.44524 3.29400 -0.97522 +H 3.26675 4.41640 0.00794 +H 1.59600 2.61313 0.48881 + +16 +-1615.57 +C 0.99014 -0.05157 0.08275 +C 2.49676 0.07563 -0.00518 +C 3.16741 1.11469 0.91681 +C 4.19180 0.00621 1.23107 +N 3.19536 -0.98291 0.76022 +C 5.38530 -0.02413 0.40782 +C 6.37316 -0.05108 -0.27681 +H 0.64040 -0.92559 -0.47698 +H 0.50774 0.83224 -0.34755 +H 0.64439 -0.15052 1.11759 +H 2.83776 0.14672 -1.04694 +H 2.56764 1.41442 1.78509 +H 3.54442 2.01590 0.42439 +H 4.41973 -0.08650 2.29890 +H 3.58366 -1.73284 0.19067 +H 7.24782 -0.07553 -0.88431 + +11 +-1188.55 +O 2.87214 -1.03552 0.06531 +N 2.15917 -0.02513 0.04868 +C 2.86690 1.18042 0.03045 +C 2.30084 2.43448 0.01014 +C 3.36561 3.37420 -0.00354 +C 4.54609 2.66124 0.00890 +N 4.22874 1.32601 0.02958 +H 1.24141 2.65505 0.00557 +H 3.27846 4.45340 -0.02061 +H 5.57849 2.98574 0.00487 +H 4.88191 0.55447 0.04239 + +14 +-1384.23 +O 1.24837 0.05521 0.61613 +N 2.30492 0.07184 -0.30477 +C 2.89789 1.21924 -0.30365 +C 2.58735 2.42279 0.52882 +C 3.29908 3.50725 -0.24021 +C 4.45776 2.76530 -0.85762 +O 3.96820 1.44803 -1.11295 +H 0.89095 -0.84547 0.49980 +H 3.01232 2.28413 1.52779 +H 1.51428 2.61342 0.59951 +H 2.64010 3.88684 -1.03102 +H 3.60877 4.35341 0.37780 +H 4.78490 3.22543 -1.79507 +H 5.31451 2.69459 -0.17868 + +12 +-1241.63 +O 1.02823 0.23457 0.30882 +N 2.35744 0.04166 -0.09449 +C 2.95931 1.18139 -0.24425 +C 4.39983 1.28099 -0.67394 +C 4.54254 2.74970 -0.68111 +C 3.38526 3.28252 -0.31871 +O 2.36446 2.40035 -0.03305 +H 0.69360 -0.67801 0.38107 +H 4.53577 0.84679 -1.66696 +H 5.05396 0.80484 0.05992 +H 5.43848 3.29379 -0.93798 +H 3.12219 4.32235 -0.21379 + +15 +-1448.92 +O 1.16434 0.07591 0.65872 +N 2.32178 -0.00007 -0.12439 +C 2.93741 1.14257 -0.14587 +C 2.52404 2.40394 0.54550 +C 3.33475 3.40744 -0.26260 +N 4.59000 2.72570 -0.59672 +C 4.21622 1.34148 -0.92195 +H 0.80399 -0.82730 0.58768 +H 2.84602 2.36118 1.58946 +H 1.45124 2.59003 0.47610 +H 2.80079 3.67545 -1.18274 +H 3.51988 4.32505 0.30322 +H 5.04234 3.16869 -1.39448 +H 4.01294 1.22015 -1.99143 +H 4.98517 0.63577 -0.59650 + +11 +-1183.96 +O 2.77239 -1.07119 0.02289 +N 2.11489 -0.02440 0.00662 +C 2.86831 1.15083 0.00800 +C 2.32296 2.41286 -0.00836 +N 3.35998 3.31276 -0.00124 +C 4.55402 2.63429 0.01942 +C 4.27598 1.28285 0.02558 +H 1.29555 2.74965 -0.02435 +H 3.26056 4.32064 -0.00988 +H 5.49481 3.16927 0.02793 +H 5.00644 0.48415 0.04101 + +14 +-1375.86 +O 1.13659 0.09502 0.57548 +N 2.32579 0.02289 -0.15791 +C 2.95297 1.15782 -0.12913 +C 2.52526 2.40012 0.57377 +C 3.37720 3.38905 -0.18976 +O 4.60492 2.70991 -0.48929 +C 4.26602 1.35351 -0.83016 +H 0.76774 -0.80195 0.46684 +H 2.83118 2.32780 1.62181 +H 1.45821 2.61238 0.49536 +H 2.90444 3.68291 -1.13498 +H 3.58827 4.29198 0.38966 +H 4.14831 1.25954 -1.91244 +H 5.03309 0.67588 -0.45059 + +13 +-1317.19 +O 1.02998 0.09567 -0.33722 +N 2.36709 -0.02145 0.06582 +C 2.94539 1.13610 0.09555 +C 4.40288 1.28580 0.51771 +N 4.59486 2.72543 0.32651 +C 3.39519 3.31198 -0.01394 +C 2.37482 2.47197 -0.21762 +H 0.72856 -0.83196 -0.33252 +H 5.05948 0.70599 -0.13549 +H 4.52620 0.99804 1.56542 +H 5.12390 3.21405 1.04463 +H 3.35307 4.39221 -0.09018 +H 1.35730 2.67561 -0.49033 + +12 +-1241.88 +O 1.02386 0.09039 -0.31108 +N 2.36621 -0.00881 0.07507 +C 2.93616 1.15198 0.07706 +C 4.37970 1.31338 0.45963 +O 4.60787 2.73029 0.34913 +C 3.40501 3.26181 -0.06518 +C 2.36828 2.45435 -0.25769 +H 0.72176 -0.83584 -0.25991 +H 5.03240 0.77923 -0.23634 +H 4.55243 0.99015 1.48952 +H 3.42697 4.33252 -0.19688 +H 1.36568 2.66667 -0.57268 + +13 +-1318.24 +O 1.07953 0.08879 -0.35777 +N 2.40512 0.00057 0.08347 +C 2.98453 1.15785 0.07976 +N 4.27782 1.33824 0.49480 +C 4.56566 2.74256 0.65410 +C 3.33260 3.35176 0.05216 +C 2.39511 2.45908 -0.29993 +H 0.79152 -0.84166 -0.32301 +H 4.63903 0.66428 1.15548 +H 5.46528 3.02428 0.10164 +H 4.66575 3.01519 1.70816 +H 3.21931 4.41933 -0.07170 +H 1.42091 2.60879 -0.72664 + +12 +-1244.44 +O 1.08652 0.06051 -0.42296 +N 2.32211 0.02818 0.23833 +C 2.86825 1.19356 0.26016 +O 4.07789 1.37572 0.86227 +C 4.45511 2.74808 0.75808 +C 3.34304 3.37276 0.01951 +C 2.40818 2.47694 -0.27921 +H 0.79551 -0.86814 -0.35494 +H 5.40091 2.82315 0.21583 +H 4.56828 3.16845 1.76084 +H 3.30187 4.42034 -0.23980 +H 1.48177 2.61381 -0.80729 + +15 +-1524.08 +C 0.95547 -0.03215 0.11773 +C 2.46747 0.04688 -0.03296 +C 3.16754 1.10457 0.85822 +C 4.16141 -0.01268 1.21106 +N 3.14788 -1.00122 0.78915 +C 2.88431 0.03470 -1.43312 +N 3.23276 0.01528 -2.53962 +H 0.65300 -0.06221 1.17120 +H 0.55031 -0.92882 -0.36608 +H 0.47106 0.84106 -0.33442 +H 2.57380 1.45036 1.71348 +H 3.59582 1.97716 0.35612 +H 5.06795 -0.01893 0.59466 +H 4.44928 -0.07310 2.26400 +H 3.52229 -1.78981 0.26034 + +14 +-1357.53 +O 0.89420 1.14241 -1.04077 +N 2.23839 0.76515 -1.14381 +C 2.89510 1.29404 -0.16633 +C 4.34189 1.02581 -0.07319 +C 5.26467 1.37527 -1.21451 +C 5.29337 2.18891 0.04278 +O 6.42543 1.97281 0.89552 +H 0.49124 0.68500 -1.80263 +H 2.42945 1.93003 0.60667 +H 4.58657 0.13395 0.49442 +H 4.83193 1.82049 -2.10325 +H 6.08706 0.69892 -1.41462 +H 4.88155 3.19250 -0.00233 +H 7.19881 2.47636 0.58655 + +16 +-1557.15 +O 0.77991 1.63070 -0.37102 +N 2.12429 1.99762 -0.49438 +C 2.86200 1.04703 -0.01862 +C 4.40340 1.13243 -0.01786 +C 5.11358 2.15102 -0.95074 +C 6.15975 2.34211 0.16442 +C 5.07717 1.88539 1.16048 +H 0.31803 2.39977 -0.75490 +H 2.41941 0.12162 0.39032 +H 4.82932 0.12458 -0.14026 +H 4.53912 3.05891 -1.16838 +H 5.49883 1.74383 -1.88942 +H 7.01083 1.65552 0.09238 +H 6.53209 3.36042 0.29928 +H 5.43128 1.25803 1.98289 +H 4.47904 2.70704 1.57187 + +15 +-1424.7 +O 0.70161 1.60217 -0.24594 +N 1.97789 1.32347 -0.75123 +C 2.85083 1.53265 0.18143 +C 4.36080 1.30234 -0.08633 +C 5.13479 2.39338 -0.85856 +C 6.25030 2.13919 0.16401 +N 5.21488 1.63572 1.09492 +H 0.12988 1.43797 -1.01930 +H 2.55675 1.87028 1.19203 +H 4.55639 0.29112 -0.46933 +H 4.69217 3.39438 -0.80255 +H 5.37987 2.16420 -1.89889 +H 6.97592 1.37633 -0.14182 +H 6.78725 3.02606 0.51066 +H 5.50239 0.83040 1.64995 + +14 +-1353.46 +O 0.79430 1.82113 -0.02501 +N 2.02540 1.62006 -0.66273 +C 2.92674 1.39042 0.23801 +C 4.40127 1.13693 -0.15692 +C 5.13469 2.21826 -0.95903 +C 6.16960 2.16668 0.15654 +O 5.33563 1.29584 0.95334 +H 0.19208 1.98406 -0.77563 +H 2.68835 1.37587 1.31610 +H 4.52211 0.13366 -0.58734 +H 4.61123 3.17454 -1.04434 +H 5.49377 1.90340 -1.94204 +H 7.11620 1.68356 -0.10202 +H 6.36050 3.11805 0.66047 + +15 +-1419.58 +O 0.71166 1.60292 -0.46986 +N 2.03026 1.41942 -0.90011 +C 2.80872 1.42112 0.13267 +C 4.32765 1.24363 -0.02839 +C 5.10030 2.33336 -0.79709 +N 6.20169 2.20398 0.18471 +C 5.23094 1.64960 1.15300 +H 0.21504 1.60338 -1.30998 +H 2.41850 1.55124 1.15769 +H 4.56555 0.23340 -0.39373 +H 4.63026 3.32387 -0.79390 +H 5.37493 2.08041 -1.82567 +H 6.91460 1.53205 -0.10299 +H 5.61393 0.82370 1.76000 +H 4.80604 2.40706 1.82224 + +14 +-1352.2 +O 0.71371 1.67829 -0.44584 +N 2.03172 1.53040 -0.88982 +C 2.80169 1.37999 0.13776 +C 4.31650 1.20349 -0.03556 +C 5.07968 2.26920 -0.82799 +O 6.06005 2.40927 0.22927 +C 5.22417 1.63433 1.11981 +H 0.22116 1.79362 -1.28057 +H 2.40592 1.38164 1.16818 +H 4.55287 0.18780 -0.38046 +H 4.55321 3.21261 -1.00357 +H 5.53335 1.92044 -1.75993 +H 5.78156 0.82583 1.60108 +H 4.76578 2.27113 1.88306 + +16 +-1558.52 +O 0.83860 0.71040 0.78894 +N 1.85100 0.82831 -0.17097 +C 2.96365 1.11290 0.42542 +C 4.23316 1.29791 -0.35950 +C 4.76686 2.69319 -0.23728 +C 5.90150 3.00866 0.70458 +C 6.13522 3.01609 -0.78075 +H 0.05950 0.49434 0.24319 +H 3.02694 1.23034 1.52165 +H 4.03967 1.07303 -1.41425 +H 4.95946 0.56501 0.01355 +H 3.99617 3.44271 -0.38767 +H 6.35042 2.20628 1.27897 +H 5.88687 3.96355 1.21842 +H 6.27124 3.97488 -1.26980 +H 6.72753 2.21546 -1.20840 + +15 +-1426.54 +O 1.43557 0.48539 1.79343 +N 2.71878 0.41694 1.23582 +C 2.81143 1.30676 0.30070 +C 4.07865 1.47291 -0.48880 +C 4.71418 2.80317 -0.22870 +C 5.40877 3.54455 -1.34283 +N 4.12806 4.00674 -0.81451 +H 1.45944 -0.22214 2.46391 +H 1.97135 1.97699 0.04612 +H 3.82300 1.35346 -1.54748 +H 4.78300 0.67615 -0.22288 +H 5.10779 2.89119 0.77799 +H 5.38188 3.13687 -2.34591 +H 6.27695 4.14709 -1.10744 +H 4.25897 4.81269 -0.19825 + +14 +-1354.39 +O 1.12511 0.98709 1.38701 +N 2.51147 0.81377 1.31855 +C 2.91932 1.19296 0.15052 +C 4.37698 1.14996 -0.21061 +C 4.96669 2.52148 -0.20311 +C 6.00865 2.93578 -1.20728 +O 4.63149 3.31846 -1.34672 +H 0.92254 0.71313 2.30078 +H 2.22557 1.59107 -0.61106 +H 4.46124 0.68420 -1.19870 +H 4.91252 0.51952 0.50696 +H 4.95808 2.99341 0.77139 +H 6.39523 2.20242 -1.90397 +H 6.71311 3.70989 -0.92751 + +14 +-1419.69 +O 1.45542 -0.30278 -0.12138 +N 2.79498 0.10419 -0.08272 +C 2.92301 1.39944 -0.02308 +C 1.78195 2.37447 0.04663 +C 1.85763 3.69701 -0.15114 +C 4.29215 1.99448 0.04616 +C 5.34143 1.37686 -0.51110 +H 1.53833 -1.27347 -0.16345 +H 0.81131 1.93132 0.24704 +H 2.77804 4.21356 -0.39575 +H 0.95839 4.30397 -0.09275 +H 4.41927 2.93026 0.57569 +H 5.23385 0.43211 -1.03666 +H 6.33565 1.80515 -0.44803 + +17 +-1649.12 +C 0.90754 0.05465 -0.25723 +C 2.39532 0.10919 -0.25070 +C 3.24773 -0.75659 -1.13343 +C 2.67780 -1.74433 -2.09044 +N 3.08552 0.67734 -1.41999 +C 4.16523 1.48486 -1.16994 +N 4.49669 2.51756 -1.86564 +H 0.49863 0.95508 0.21327 +H 0.56027 -0.81229 0.31356 +H 0.49121 -0.00865 -1.26739 +H 2.78939 0.40023 0.71603 +H 4.22324 -1.05726 -0.76971 +H 1.81132 -1.35474 -2.63538 +H 2.37032 -2.65088 -1.55843 +H 3.43387 -2.02736 -2.83103 +H 4.77582 1.19644 -0.29556 +H 3.80438 2.60269 -2.61897 + +12 +-1262.99 +O 1.04752 -0.22565 0.13796 +N 2.44698 -0.14949 0.11008 +C 2.86483 1.06195 -0.07374 +C 2.05010 2.29500 -0.24608 +C 2.58138 3.51011 -0.43188 +C 4.31269 1.05851 -0.09042 +C 5.51400 1.05326 -0.10391 +H 0.89700 -1.17913 0.28058 +H 0.97422 2.16651 -0.21424 +H 3.65165 3.68375 -0.47034 +H 1.93640 4.37518 -0.55194 +H 6.57900 1.03696 -0.11416 + +10 +-1101.34 +O 0.94378 0.07079 -0.00000 +N 2.34611 -0.01680 -0.00000 +C 2.92856 1.14017 -0.00000 +C 2.16945 2.35998 -0.00000 +C 1.55671 3.39383 -0.00000 +C 4.36198 1.06541 0.00000 +C 5.56227 1.02154 0.00000 +H 0.67486 -0.86674 -0.00000 +H 1.01196 4.30903 -0.00000 +H 6.62734 0.98490 -0.00000 + +14 +-1428.21 +O 0.58769 1.26602 0.15025 +N 1.81297 0.61188 -0.02634 +C 2.76976 1.47112 0.11143 +C 4.18530 1.07685 -0.02150 +C 5.14591 1.99835 0.11919 +C 6.54993 1.68062 -0.00117 +C 7.51733 2.59535 0.13015 +H -0.05414 0.54237 0.02399 +H 2.56795 2.53469 0.33338 +H 4.38277 0.03260 -0.23468 +H 4.88956 3.03476 0.33154 +H 6.82479 0.64814 -0.20872 +H 7.30602 3.63985 0.33663 +H 8.56096 2.31064 0.03094 + +12 +-1268.92 +O 0.80851 0.42303 0.32152 +N 2.16579 0.08491 0.38133 +C 2.87206 1.15091 0.19259 +C 4.34505 1.11139 0.19955 +C 5.03793 2.23855 0.00000 +C 6.44393 2.23855 0.00000 +C 7.63409 2.23855 0.00000 +H 0.37284 -0.43637 0.47369 +H 2.40074 2.13523 0.01834 +H 4.81277 0.14868 0.36997 +H 4.53618 3.18702 -0.16789 +H 8.69944 2.23704 0.00027 + +14 +-1421.56 +O 0.91867 1.32023 0.79208 +N 2.23704 1.73671 0.56846 +C 2.96112 0.70465 0.26945 +C 4.42436 0.77167 -0.03153 +C 5.03378 -0.39894 -0.27621 +C 5.11434 2.04592 0.03962 +C 6.17401 2.40661 -0.69701 +H 0.46786 2.16053 0.99788 +H 2.50649 -0.30232 0.22578 +H 4.49597 -1.34166 -0.29340 +H 6.10240 -0.45531 -0.45912 +H 4.69728 2.76767 0.74108 +H 6.62165 1.75036 -1.43562 +H 6.61005 3.39389 -0.58062 + +12 +-1261.74 +O 0.80882 0.44088 0.28160 +N 2.14682 0.05105 0.14404 +C 2.89555 1.10918 0.13129 +C 4.38091 1.10056 0.00000 +C 5.02628 -0.06851 -0.11622 +C 5.08391 2.31819 0.00000 +C 5.67899 3.34890 0.00000 +H 0.34101 -0.41514 0.28001 +H 2.44507 2.11519 0.22161 +H 4.49391 -1.01499 -0.11742 +H 6.10625 -0.11264 -0.21353 +H 6.21367 4.27046 -0.00023 + +12 +-1266.38 +O 0.99197 0.08315 0.00000 +N 2.38784 -0.04327 0.00000 +C 2.91014 1.13220 0.00000 +C 4.34291 1.10056 0.00000 +C 5.53307 1.10056 0.00000 +C 6.93907 1.10056 0.00000 +C 7.64265 2.23829 -0.00000 +H 0.69917 -0.84775 0.00000 +H 2.36665 2.08937 -0.00000 +H 7.45297 0.14355 -0.00000 +H 7.15937 3.21055 0.00000 +H 8.72683 2.21659 0.00000 + +10 +-1098.8 +O 0.91787 0.06449 0.00000 +N 2.31397 -0.05489 0.00000 +C 2.83098 1.12271 0.00000 +C 4.26260 1.09447 0.00000 +C 5.46298 1.08683 -0.00000 +C 6.99499 1.08518 -0.00000 +C 8.19485 1.08731 0.00000 +H 0.62906 -0.86799 0.00000 +H 2.28356 2.07767 -0.00000 +H 9.25981 1.08873 0.00000 + +16 +-1560.54 +O 0.44159 0.87818 0.89366 +N 1.81683 0.66018 1.03389 +C 2.43052 1.22289 0.04468 +C 3.92637 1.15580 -0.07308 +C 4.51165 2.55650 0.06570 +C 6.00715 2.53992 -0.07034 +C 6.68184 3.18527 -1.03027 +H 0.07580 0.40788 1.66636 +H 1.88595 1.77364 -0.74332 +H 4.16390 0.73311 -1.05572 +H 4.32622 0.48511 0.69601 +H 4.25325 2.97338 1.04670 +H 4.06150 3.22401 -0.67973 +H 6.56369 1.97176 0.67350 +H 6.17646 3.77207 -1.79104 +H 7.76626 3.14007 -1.07203 + +14 +-1404.5 +O 0.79020 1.15336 -0.70736 +N 2.13632 1.01612 -1.06317 +C 2.86486 1.18178 -0.00817 +C 4.36172 1.11575 -0.08989 +C 4.92891 2.52295 0.03222 +C 6.39827 2.51101 -0.01840 +C 7.59806 2.50777 -0.06412 +H 0.33377 1.01184 -1.55824 +H 2.42219 1.40603 0.97890 +H 4.66049 0.65443 -1.03801 +H 4.71819 0.47739 0.72646 +H 4.59812 2.98125 0.97301 +H 4.53801 3.15526 -0.77346 +H 8.66338 2.50730 -0.10854 + +15 +-1524.76 +C 0.99542 -0.04223 0.07620 +C 2.50410 0.06213 -0.00372 +C 3.18523 1.10362 0.90921 +C 4.21104 -0.00695 1.22207 +N 3.18394 -0.99674 0.78062 +C 5.41360 -0.01823 0.39958 +N 6.36101 -0.03641 -0.27178 +H 0.63587 -0.91237 -0.48338 +H 0.52867 0.84755 -0.35907 +H 0.64243 -0.13333 1.10929 +H 2.85269 0.11448 -1.04412 +H 2.59221 1.40907 1.78041 +H 3.55972 2.00199 0.40976 +H 4.44655 -0.08854 2.28941 +H 3.54343 -1.77254 0.22353 + +11 +-1169.72 +O 1.03833 -0.22924 0.15117 +N 2.43823 -0.17448 0.09865 +C 2.87386 1.03342 -0.09140 +C 2.05933 2.27399 -0.24644 +C 2.58834 3.48901 -0.44053 +C 4.32638 1.03558 -0.13793 +N 5.48929 1.07708 -0.18098 +H 0.86939 -1.18067 0.29532 +H 0.98288 2.15112 -0.19424 +H 3.65707 3.67283 -0.50138 +H 1.93966 4.35455 -0.54615 + +9 +-1005.85 +O 0.93618 0.08841 -0.00000 +N 2.33613 -0.02969 -0.00000 +C 2.94701 1.11638 -0.00000 +C 2.20021 2.34651 -0.00000 +C 1.58826 3.38136 -0.00000 +C 4.38476 1.03155 -0.00000 +N 5.54749 0.98828 -0.00000 +H 0.64137 -0.84249 -0.00000 +H 1.03847 4.29411 0.00000 + +11 +-1176.23 +O 0.79811 0.45111 0.32262 +N 2.15294 0.10617 0.38486 +C 2.86332 1.16837 0.19315 +C 4.33624 1.11701 0.20241 +C 5.03793 2.23855 0.00000 +C 6.44393 2.23855 0.00000 +N 7.59494 2.23855 0.00000 +H 0.35610 -0.40530 0.47718 +H 2.39795 2.15462 0.01516 +H 4.79404 0.14890 0.37712 +H 4.54916 3.19108 -0.17190 + +11 +-1169.02 +O 0.90810 0.21963 0.37811 +N 2.26952 -0.09662 0.29667 +C 2.94580 0.99741 0.14305 +C 4.42472 1.06236 0.01764 +C 5.15224 -0.06496 0.06085 +C 5.02732 2.33821 -0.14647 +N 5.51620 3.38225 -0.28040 +H 0.49313 -0.65666 0.49096 +H 2.42872 1.97464 0.09647 +H 4.68731 -1.03848 0.18651 +H 6.23469 -0.04656 -0.02831 + +9 +-1002.62 +O 0.86783 0.13068 0.00000 +N 2.26329 0.00995 -0.00000 +C 2.78112 1.18649 0.00000 +C 4.21198 1.14392 0.00000 +C 5.41179 1.09820 -0.00000 +C 6.94276 1.03128 -0.00000 +N 8.10212 0.98921 -0.00000 +H 0.57613 -0.80125 -0.00000 +H 2.23763 2.14384 0.00000 + +13 +-1315.13 +O 0.96232 2.37404 -0.08871 +N 2.35082 2.54758 -0.09528 +C 2.91407 1.38982 0.02731 +C 4.40912 1.22822 0.05617 +C 5.16048 2.54548 -0.07408 +C 6.61008 2.31962 -0.03785 +N 7.75429 2.12776 -0.00865 +H 0.63239 3.28769 -0.18443 +H 2.31729 0.46383 0.11709 +H 4.67965 0.54260 -0.75643 +H 4.66546 0.72236 0.99465 +H 4.87734 3.22467 0.74004 +H 4.89208 3.04434 -1.01151 + +15 +-1426.72 +O 0.17684 -0.75088 -0.94003 +N 0.90633 -0.82824 0.25758 +C 2.16501 -1.55553 0.13338 +C 1.87476 -2.99106 -0.20483 +C 2.15850 -4.03864 0.58211 +C 0.82347 0.32077 1.00282 +N -0.00553 1.29277 0.83172 +H -0.62678 -1.26269 -0.72480 +H 2.73098 -1.49609 1.07093 +H 2.78384 -1.10734 -0.65204 +H 1.41811 -3.17143 -1.17459 +H 2.62187 -3.91666 1.55668 +H 1.92602 -5.05029 0.26266 +H 1.55102 0.36320 1.83140 +H -0.55639 1.05491 -0.00166 + +13 +-1268.21 +O 2.10601 -0.41369 1.52695 +N 2.61586 0.22644 0.38559 +C 2.79992 -0.64640 -0.76551 +C 4.00788 -1.47557 -0.62080 +C 4.99955 -2.14350 -0.50538 +C 3.42621 1.29282 0.66326 +N 3.45121 1.95407 1.76897 +H 2.90788 -0.76313 1.96506 +H 2.86857 -0.04019 -1.67592 +H 1.91828 -1.28739 -0.88041 +H 5.88368 -2.73086 -0.40434 +H 4.10459 1.56741 -0.16255 +H 2.71397 1.55169 2.36238 + +12 +-1230.84 +O 1.18394 -0.50333 0.19749 +N 2.57895 -0.41767 0.10635 +C 2.99458 0.81461 0.08108 +C 2.14216 2.04288 0.13151 +C 2.57909 3.29989 -0.01337 +C 4.49797 0.96240 -0.03998 +O 5.13736 1.74421 0.64630 +H 1.03240 -1.46668 0.24297 +H 1.08243 1.86941 0.29003 +H 3.62172 3.55567 -0.17173 +H 1.87908 4.12871 0.03967 +H 4.95583 0.28041 -0.77345 + +12 +-1239.32 +O 0.72316 1.03335 0.31098 +N 2.01046 0.48664 0.25196 +C 2.86878 1.44948 0.16600 +C 4.31544 1.17675 0.08793 +C 5.16679 2.20317 0.00123 +C 6.61527 1.94119 -0.07688 +O 7.41987 2.86138 -0.15672 +H 0.15995 0.23886 0.37369 +H 2.55695 2.50961 0.14768 +H 4.61722 0.13608 0.10567 +H 4.86538 3.24382 -0.01638 +H 6.92887 0.88437 -0.05955 + +17 +-1655.63 +C 1.00626 0.13255 0.47174 +C 2.41977 0.11282 -0.09088 +C 3.40180 1.05702 0.62392 +C 3.91180 -0.18552 1.35947 +N 3.26067 -0.96857 0.35498 +C 2.74968 -2.19501 0.65381 +N 3.21627 -3.06761 1.47911 +H 0.38311 -0.63622 0.00264 +H 0.53353 1.09919 0.26588 +H 0.98535 -0.02175 1.55635 +H 2.43393 0.20395 -1.18280 +H 2.96440 1.83207 1.25967 +H 4.14199 1.51645 -0.04111 +H 4.99583 -0.31916 1.37354 +H 3.49334 -0.32106 2.36238 +H 1.85191 -2.45399 0.06756 +H 4.07352 -2.70230 1.90068 + +23 +-2191.74 +C 1.61753 0.64395 1.50743 +C 2.97644 1.32792 1.44633 +C 3.71713 0.97357 0.15221 +C 5.12092 1.61347 -0.01812 +C 6.07702 1.16300 1.09890 +C 5.69805 1.15095 -1.37075 +C 5.03646 3.14886 -0.02388 +H 1.10211 0.90828 2.43609 +H 1.72471 -0.44492 1.47662 +H 0.98527 0.95187 0.66866 +H 3.56026 1.01934 2.31962 +H 2.82385 2.40985 1.51677 +H 3.08756 1.26607 -0.69897 +H 3.81549 -0.11895 0.09602 +H 5.76657 1.54338 2.07728 +H 7.09387 1.53007 0.91816 +H 6.12473 0.07027 1.16089 +H 5.05572 1.46228 -2.20218 +H 5.78997 0.05970 -1.40936 +H 6.69385 1.57430 -1.54416 +H 4.32377 3.50218 -0.77714 +H 6.01075 3.59568 -0.25296 +H 4.72277 3.54196 0.94845 + +12 +-1234.56 +O 0.84547 1.25855 0.27868 +N 2.14283 1.78220 0.22803 +C 2.98359 0.80392 0.11343 +C 4.44814 1.00412 0.04411 +C 5.24184 -0.07769 0.02549 +C 5.04537 2.36191 0.00455 +O 6.25245 2.56644 -0.07263 +H 0.29799 2.05654 0.40664 +H 2.63250 -0.24406 0.06821 +H 4.85062 -1.08813 0.06064 +H 6.32277 0.02515 -0.01670 +H 4.32509 3.19505 0.04501 + +10 +-1073.94 +O 0.98163 0.05596 0.00000 +N 2.37919 -0.04430 0.00000 +C 2.87893 1.14075 0.00000 +C 4.31102 1.12363 0.00000 +C 5.51229 1.11459 0.00000 +C 6.95117 1.10163 -0.00000 +O 7.58481 2.14704 -0.00000 +H 0.70345 -0.87976 0.00000 +H 2.32048 2.08926 0.00000 +H 7.42319 0.10680 -0.00000 + +14 +-1373.73 +O 0.75814 1.30464 -0.67456 +N 2.11844 1.38135 -0.99272 +C 2.80726 1.11503 0.07093 +C 4.31010 1.16351 0.03778 +C 4.79221 2.60387 -0.05923 +C 4.48420 3.40663 1.17989 +O 4.05018 2.92790 2.22246 +H 0.33049 1.55151 -1.51586 +H 2.32945 0.88563 1.04024 +H 4.65336 0.60069 -0.83729 +H 4.69382 0.66707 0.93524 +H 4.32786 3.11577 -0.90945 +H 5.87810 2.62657 -0.20084 +H 4.70623 4.48479 1.10599 + +14 +-1370.11 +O 0.51017 -0.28489 -0.63118 +N 1.50262 -0.38644 0.37933 +C 2.59718 -1.27915 0.02375 +C 2.07109 -2.67253 -0.16505 +C 2.38092 -3.71540 0.61732 +C 1.78512 0.83783 0.95525 +O 2.81757 1.13969 1.54159 +H -0.20887 -0.81360 -0.23557 +H 3.35904 -1.24377 0.81064 +H 3.05645 -0.91577 -0.90234 +H 1.41650 -2.83128 -1.01888 +H 3.04180 -3.61143 1.47309 +H 1.97665 -4.70272 0.41454 +H 0.93248 1.53449 0.88584 + +12 +-1213.21 +O 1.96238 -0.47525 1.48301 +N 2.48828 0.31520 0.42740 +C 3.39566 -0.42072 -0.44318 +C 2.70293 -1.53068 -1.11515 +C 2.14172 -2.43903 -1.66482 +C 2.82909 1.58511 0.84625 +O 3.63813 2.32800 0.30396 +H 1.07984 -0.69689 1.12855 +H 4.22712 -0.78930 0.16809 +H 3.81146 0.26723 -1.18743 +H 1.64767 -3.24727 -2.15422 +H 2.23987 1.90647 1.72189 + +15 +-1418.7 +O 2.07861 0.65594 2.55835 +N 2.94042 0.52634 1.46257 +C 2.98824 1.65905 0.83444 +C 3.81692 1.83165 -0.41311 +N 4.72438 2.96438 -0.19167 +C 6.10564 2.56692 0.06960 +C 5.69875 3.12991 -1.26751 +H 2.13083 -0.22505 2.97271 +H 2.40307 2.53380 1.17193 +H 3.12686 2.07421 -1.22884 +H 4.32132 0.88852 -0.65595 +H 6.34729 1.51301 0.13743 +H 6.66159 3.20762 0.74340 +H 5.97662 4.15233 -1.49358 +H 5.64964 2.46413 -2.11930 + +10 +-1068.82 +O 0.95592 -0.04509 0.02078 +N 2.35714 -0.05904 0.01816 +C 2.85746 1.13945 -0.01588 +C 2.05721 2.41210 -0.03107 +O 2.55296 3.46521 -0.40367 +C 4.29880 1.09249 -0.02579 +C 5.49983 1.05693 -0.03386 +H 0.73772 -0.99832 0.02064 +H 1.02198 2.32425 0.33009 +H 6.56453 1.02567 -0.04401 + +12 +-1237.05 +O 0.49588 0.32135 0.09426 +N 1.53282 1.26224 0.08400 +C 2.66396 0.63405 0.12714 +C 3.97449 1.37029 0.13000 +O 5.00255 0.70767 0.19356 +C 3.95244 2.85357 0.05416 +C 5.09339 3.55449 0.05925 +H -0.30373 0.88055 0.06314 +H 2.75022 -0.46520 0.16528 +H 2.98933 3.34649 -0.00473 +H 6.06307 3.06633 0.11851 +H 5.08018 4.63755 0.00402 + +10 +-1066.53 +O 1.00711 0.21510 -0.23203 +N 2.37056 0.29664 -0.54180 +C 2.99120 0.82213 0.46261 +C 4.47287 1.03579 0.41080 +O 5.20978 0.17088 0.86491 +C 5.02230 2.27039 -0.10381 +C 5.48860 3.29828 -0.51615 +H 0.64125 -0.25638 -1.00514 +H 2.50574 1.15447 1.39397 +H 5.91337 4.20625 -0.87847 + +14 +-1361.2 +O 0.90698 0.45535 -0.44813 +N 2.25938 0.45830 -0.81162 +C 2.94517 0.99604 0.14989 +C 4.45943 1.13248 0.04317 +O 4.98412 0.42225 -1.06464 +C 4.80771 2.57777 -0.13267 +C 5.53221 3.29855 0.73492 +H 0.48369 0.00514 -1.20479 +H 2.47086 1.37850 1.07208 +H 4.89662 0.71913 0.95806 +H 4.21426 0.20317 -1.62512 +H 4.45239 3.05478 -1.04366 +H 5.93104 2.86514 1.64722 +H 5.76082 4.33986 0.53451 + +17 +-1620.76 +C 1.18775 -0.15988 0.05477 +C 2.67446 -0.23315 0.13896 +C 3.52102 -1.08365 -0.77181 +C 2.96234 -1.94240 -1.85434 +N 3.58609 0.38541 -0.83708 +N 2.87658 0.81297 -1.89563 +C 3.39300 1.87836 -2.41074 +H 0.84007 0.80443 0.43977 +H 0.74662 -0.94493 0.67810 +H 0.78732 -0.28114 -0.95538 +H 3.00232 -0.14067 1.16905 +H 4.40020 -1.54521 -0.33544 +H 2.05054 -1.55138 -2.31501 +H 2.72595 -2.93315 -1.45119 +H 3.70716 -2.07558 -2.64641 +H 2.91550 2.34230 -3.28769 +H 4.30329 2.36970 -2.02375 + +12 +-1200.49 +O 0.86218 0.91232 -0.80164 +N 2.22880 0.85429 -1.09636 +C 2.89961 1.07328 -0.00597 +C 4.41891 1.10056 0.00000 +O 4.94637 0.40581 -1.12005 +C 4.90092 2.46173 0.00000 +C 5.29821 3.58363 0.00000 +H 0.44904 0.72705 -1.66652 +H 2.39537 1.28529 0.95362 +H 4.75050 0.57593 0.90168 +H 4.38246 0.66766 -1.87247 +H 5.66044 4.58608 -0.00723 + +14 +-1356.65 +O 0.85222 0.31331 0.59307 +N 2.24595 0.22757 0.69635 +C 2.77741 1.07334 -0.12862 +C 4.26934 1.20281 -0.26895 +O 4.57336 2.57962 -0.07041 +C 5.87742 2.95624 -0.21919 +C 6.93975 2.21140 -0.54208 +H 0.55163 -0.32284 1.26903 +H 2.15853 1.71196 -0.78415 +H 4.53177 0.89374 -1.28639 +H 4.77092 0.57640 0.47631 +H 5.96389 4.02204 -0.03078 +H 6.88509 1.14673 -0.73408 +H 7.91947 2.67385 -0.62121 + +15 +-1427.28 +O 1.15156 0.57006 0.69968 +N 2.30102 1.36993 0.68706 +C 3.11194 0.93019 -0.22014 +N 4.34096 1.44346 -0.55547 +C 5.11001 2.06701 0.48314 +C 6.35119 1.43189 -0.14566 +C 5.38008 0.51283 -0.88794 +H 0.60632 1.00432 1.38167 +H 2.83811 0.06255 -0.84977 +H 4.88499 1.70160 1.49082 +H 5.06429 3.15810 0.45052 +H 6.91873 2.10528 -0.79728 +H 7.03391 0.93679 0.54965 +H 5.54011 0.41918 -1.96448 +H 5.25269 -0.47435 -0.43040 + +15 +-1432.42 +O 1.86735 -0.33840 1.44001 +N 2.57056 -0.06395 0.26241 +C 3.30233 0.98569 0.44401 +N 4.11989 1.51990 -0.50826 +C 5.20853 2.39591 -0.10493 +C 5.79003 3.38168 -1.07855 +C 4.98724 3.86847 0.09228 +H 1.34777 -1.12611 1.19355 +H 3.31792 1.53374 1.40379 +H 4.21727 0.93484 -1.33127 +H 5.91671 1.90407 0.55951 +H 5.34427 3.46059 -2.06326 +H 6.86216 3.53902 -1.06078 +H 5.51362 4.35619 0.90414 +H 3.99946 4.26997 -0.10334 + +15 +-1425.95 +O 0.91115 0.81039 -0.44813 +N 2.11433 0.86206 -1.15305 +C 2.31226 -0.23808 -1.95337 +N 1.41758 -1.07661 -2.36158 +C 3.22894 1.31517 -0.31347 +C 4.25738 2.27790 -0.84200 +C 3.28714 2.72455 0.21233 +H 0.53683 1.69306 -0.62159 +H 3.36208 -0.36640 -2.26784 +H 0.53294 -0.77397 -1.93365 +H 3.57476 0.53588 0.36249 +H 4.12928 2.66868 -1.84452 +H 5.29010 2.12460 -0.55236 +H 3.66059 2.87027 1.21965 +H 2.50826 3.41845 -0.07804 + +15 +-1432.64 +O 1.31902 1.09708 -1.87548 +N 2.42481 1.59160 -1.18037 +C 3.14664 0.62332 -0.53317 +N 2.74974 -0.56117 -0.22499 +C 4.51417 1.01953 -0.12887 +C 5.68741 0.11453 -0.42642 +C 5.54040 1.40751 -1.16989 +H 0.58248 1.25429 -1.25327 +H 2.97360 2.27341 -1.70129 +H 1.80455 -0.66219 -0.60761 +H 4.55048 1.54302 0.82196 +H 5.49206 -0.81120 -0.95737 +H 6.46364 0.03536 0.32530 +H 6.22888 2.20919 -0.92931 +H 5.27865 1.34363 -2.21999 + +15 +-1434.21 +O 1.39532 0.93877 1.64584 +N 2.54254 1.59693 1.18913 +C 3.48697 0.73163 1.02538 +N 4.75557 0.98524 0.58241 +C 5.09177 2.25557 -0.01761 +C 6.55896 2.23341 -0.32132 +C 7.08399 2.32057 -1.55094 +H 0.76057 1.67257 1.74004 +H 3.33228 -0.34089 1.24228 +H 5.25388 0.19000 0.19920 +H 4.88170 3.07877 0.67420 +H 4.49994 2.41190 -0.92676 +H 7.22602 2.15759 0.53423 +H 6.45960 2.41170 -2.43486 +H 8.16027 2.30905 -1.69758 + +13 +-1276.72 +O 0.63596 2.54967 0.00744 +N 2.00828 2.75172 -0.18061 +C 2.61485 1.61492 -0.09695 +N 3.95708 1.40174 -0.22372 +C 4.89739 2.49885 -0.21112 +C 6.25839 1.97580 -0.39316 +C 7.37122 1.54636 -0.54111 +H 0.27761 3.44976 -0.10234 +H 2.06192 0.67623 0.09152 +H 4.31487 0.52556 0.13740 +H 4.83297 3.03501 0.74231 +H 4.66376 3.20721 -1.01366 +H 8.35757 1.16679 -0.67646 + +15 +-1434.79 +O 0.93773 2.79201 0.58717 +N 2.11716 2.12808 0.93504 +C 2.85828 1.70339 -0.14846 +N 2.38781 1.65279 -1.35534 +C 4.30692 1.29162 0.09301 +C 5.16736 2.52078 0.07499 +C 5.91787 2.94312 1.10162 +H 0.25894 2.09638 0.68781 +H 2.65589 2.59366 1.66691 +H 1.43214 2.02268 -1.30395 +H 4.62718 0.60314 -0.69602 +H 4.37149 0.76438 1.05165 +H 5.17183 3.08929 -0.85407 +H 5.96037 2.40611 2.04352 +H 6.52314 3.84037 1.00886 + +13 +-1278.26 +O 1.29661 -0.11722 1.13076 +N 2.56512 0.05564 0.56911 +C 2.77119 1.31493 0.03775 +N 1.79668 2.12873 -0.23073 +C 4.19729 1.74662 -0.27943 +C 5.05189 1.71979 0.91925 +C 5.74980 1.70424 1.89624 +H 0.84248 -0.68080 0.47431 +H 3.32703 -0.30010 1.14847 +H 0.94153 1.65934 0.09122 +H 4.18446 2.75295 -0.71203 +H 4.59309 1.06356 -1.03933 +H 6.36829 1.70579 2.76496 + +17 +-1624.53 +C 0.95664 0.12656 0.13012 +C 2.47173 0.08836 0.12708 +C 3.19196 1.18366 0.94071 +C 4.14210 0.04667 1.34638 +N 3.01574 -0.90634 1.10926 +N 3.37424 -2.10109 0.58315 +C 2.91580 -3.08563 1.28000 +H 0.54328 -0.78250 -0.32037 +H 0.59544 0.97989 -0.45386 +H 0.54896 0.21832 1.14326 +H 2.87689 -0.02271 -0.88913 +H 2.61400 1.60021 1.77431 +H 3.63684 1.99936 0.36583 +H 5.00002 -0.08031 0.67344 +H 4.50152 0.08077 2.37872 +H 3.13087 -4.11942 0.96716 +H 2.30676 -2.96018 2.19323 + +14 +-1355.33 +O 1.58367 1.78166 1.51189 +N 2.84517 2.15920 1.03413 +C 2.83041 2.12775 -0.25469 +O 3.89500 2.44439 -1.03195 +C 5.11451 2.83776 -0.37385 +C 6.08489 3.60254 -1.23128 +C 5.30874 4.31332 -0.16129 +H 1.69596 1.85549 2.47850 +H 1.96572 1.84706 -0.87628 +H 5.53879 2.15791 0.35956 +H 5.81571 3.78998 -2.26401 +H 7.14293 3.43711 -1.06798 +H 5.83400 4.62425 0.73367 +H 4.51057 4.98027 -0.46405 + +14 +-1372.48 +O 2.11817 -0.01499 -1.81454 +N 1.87108 0.83827 -0.71983 +C 0.68841 0.66397 -0.05075 +O -0.21561 -0.07459 -0.42823 +C 3.05444 1.43370 -0.20764 +C 3.91372 2.32383 -1.06759 +C 3.13034 2.91337 0.06674 +H 1.27880 -0.51821 -1.86735 +H 0.63483 1.24472 0.88485 +H 3.58344 0.77709 0.47882 +H 3.58200 2.52455 -2.08035 +H 4.98856 2.23967 -0.96226 +H 3.67705 3.23988 0.94355 +H 2.27863 3.53493 -0.18474 + +14 +-1380.64 +O 0.98610 1.96138 -0.51278 +N 2.35392 2.08361 -0.17871 +C 3.11927 0.95783 -0.33866 +O 2.64842 -0.12893 -0.65975 +C 4.57838 1.16847 -0.14798 +C 5.53034 -0.00430 -0.11045 +C 5.52277 0.91189 -1.29937 +H 0.91715 1.01497 -0.76920 +H 2.73345 3.02121 -0.12706 +H 4.83291 1.99646 0.50782 +H 5.12579 -1.00326 -0.23705 +H 6.37331 0.04685 0.56869 +H 6.36330 1.58314 -1.42973 +H 5.11462 0.52457 -2.22719 + +14 +-1358.95 +O 2.35679 -0.36271 0.39477 +N 3.30038 0.66112 0.23889 +C 4.48176 0.14856 0.28066 +O 5.62224 0.86397 0.16038 +C 5.45817 2.27715 -0.00560 +C 6.82789 2.87554 -0.09998 +C 7.30402 3.82484 0.71804 +H 1.51092 0.12191 0.35180 +H 4.70584 -0.92192 0.41564 +H 4.90278 2.69145 0.84438 +H 4.91492 2.47959 -0.93631 +H 7.46350 2.49653 -0.89635 +H 6.70870 4.23074 1.52987 +H 8.31093 4.21049 0.59218 + +12 +-1200.27 +O 0.49797 2.76043 0.06745 +N 1.88372 2.94050 -0.02645 +C 2.46247 1.79859 0.11923 +O 3.80089 1.62044 0.08106 +C 4.57852 2.80386 -0.13762 +C 6.00040 2.43596 -0.17312 +C 7.16238 2.13426 -0.20319 +H 0.15722 3.66647 -0.05680 +H 1.94548 0.84078 0.29012 +H 4.40189 3.51517 0.67732 +H 4.29352 3.26225 -1.09154 +H 8.19210 1.86053 -0.22952 + +14 +-1380.61 +O 1.31025 2.05725 -2.13972 +N 2.62175 1.66631 -1.77202 +C 2.89261 1.74821 -0.42262 +O 2.02668 2.04446 0.39997 +C 4.33850 1.46615 -0.05830 +C 5.10225 2.75489 0.01402 +C 6.17261 3.04249 -0.73832 +H 0.89628 2.25428 -1.26969 +H 3.34673 1.85158 -2.45702 +H 4.77449 0.77302 -0.78642 +H 4.35556 0.96386 0.91503 +H 4.75153 3.49013 0.73891 +H 6.57287 2.34338 -1.46551 +H 6.68516 3.99532 -0.62935 + +12 +-1223.38 +O 2.55439 -1.66667 -0.03553 +N 3.33402 -0.55354 -0.43426 +C 3.56305 0.38269 0.55050 +O 3.00613 0.31708 1.64656 +C 4.48061 1.52000 0.15016 +C 5.80959 1.05072 -0.27028 +C 6.89915 0.67400 -0.61234 +H 2.33023 -1.44595 0.89584 +H 4.00781 -0.72262 -1.17509 +H 4.57973 2.19660 1.00627 +H 3.99702 2.08182 -0.65666 +H 7.86921 0.34614 -0.90706 + +13 +-1409. +C 2.45869 0.38915 0.98796 +C 2.08055 0.00702 -0.47401 +C 2.38943 1.40285 -0.81644 +C 2.47514 2.39626 -1.72545 +S 3.04803 3.82413 -0.89222 +C 3.13872 3.00726 0.65239 +C 2.73824 1.73365 0.46207 +H 3.32665 -0.09061 1.45322 +H 1.67095 0.37621 1.74985 +H 1.04755 -0.28218 -0.69522 +H 2.70955 -0.71883 -1.00148 +H 2.26037 2.41168 -2.78416 +H 3.46760 3.52397 1.54263 + +12 +-1281.82 +C 2.14822 0.67739 0.97423 +C 2.34880 0.00066 -0.41424 +C 2.96121 1.27516 -0.83395 +N 3.53165 1.92936 -1.81434 +S 3.89195 3.45888 -1.14338 +C 3.24687 3.12679 0.45644 +C 2.78676 1.86058 0.38805 +H 2.68572 0.27211 1.83867 +H 1.12605 0.86020 1.32411 +H 1.46418 -0.27055 -1.00034 +H 3.02998 -0.85364 -0.49018 +H 3.26698 3.85562 1.25282 + +11 +-1148.41 +C 1.98553 0.32600 -0.67843 +C 2.67167 -0.00425 0.67556 +C 3.36926 1.29391 0.53938 +N 3.83146 2.28986 1.27115 +S 3.61384 3.60850 0.18538 +N 2.67330 2.84721 -1.03972 +C 2.76433 1.58472 -0.66686 +H 0.90167 0.47287 -0.71053 +H 2.24527 -0.33789 -1.51090 +H 3.35076 -0.86444 0.65847 +H 2.06310 -0.09290 1.58050 + +18 +-1779.9 +C 0.98656 0.11633 0.22714 +C 2.48078 -0.06200 -0.00426 +C 2.84406 -1.46035 -0.49988 +C 2.95162 -1.32365 -2.01548 +N 3.42385 0.04964 -2.27340 +C 2.35510 1.03050 -2.41436 +C 3.02640 0.83478 -1.08071 +H 0.75323 1.15929 0.46682 +H 0.65174 -0.50789 1.06290 +H 0.39492 -0.16508 -0.65021 +H 2.99993 0.13586 0.94112 +H 2.12812 -2.23046 -0.19670 +H 3.82604 -1.74018 -0.09647 +H 3.66810 -2.04867 -2.41527 +H 1.98689 -1.51980 -2.49886 +H 2.60988 1.92051 -2.97927 +H 1.34730 0.67537 -2.58439 +H 3.74701 1.56467 -0.73598 + +12 +-1269.02 +C 2.40590 -0.03549 0.68082 +N 1.63550 0.26490 -0.51733 +C 2.26157 1.44582 -0.62848 +C 2.50169 2.56498 -1.34203 +S 3.72658 3.47270 -0.47512 +C 3.89933 2.24412 0.76526 +C 3.02213 1.26085 0.48036 +H 3.08285 -0.89367 0.62431 +H 1.81866 -0.13574 1.59919 +H 1.75472 -0.39898 -1.27709 +H 2.07256 2.92725 -2.26413 +H 4.62381 2.34602 1.56012 + +11 +-1139.22 +C 2.18866 0.07480 0.89197 +N 1.86534 0.14352 -0.52970 +C 2.39601 1.37491 -0.58757 +C 2.85411 2.41392 -1.31492 +S 3.64288 3.45382 -0.13492 +N 3.46391 2.39187 1.19944 +C 2.67610 1.44505 0.74306 +H 2.92536 -0.67101 1.20217 +H 1.30488 -0.02355 1.53122 +H 2.29447 -0.58331 -1.09821 +H 2.81649 2.64585 -2.36793 + +11 +-1142.8 +C 2.15211 0.35762 0.57527 +N 1.84328 0.27347 -0.83380 +C 2.58991 1.36565 -1.08210 +N 3.18934 2.08574 -1.99634 +S 4.12825 3.20619 -1.11432 +C 3.79988 2.52537 0.46982 +C 2.93663 1.52013 0.22631 +H 2.71287 -0.47769 1.00606 +H 1.29622 0.55128 1.22980 +H 2.14117 -0.57027 -1.31121 +H 4.27119 2.88711 1.37115 + +11 +-1197.01 +C 2.12175 0.06085 0.53039 +O 1.28157 0.45942 -0.59646 +C 2.06449 1.52421 -0.78997 +C 2.29920 2.62675 -1.52626 +S 3.73245 3.36839 -0.83493 +C 3.90647 2.12724 0.40166 +C 2.90417 1.24346 0.23431 +H 2.64147 -0.89527 0.40853 +H 1.62172 0.05376 1.50459 +H 1.77994 3.04800 -2.37411 +H 4.71377 2.16639 1.11891 + +10 +-1065.95 +C 1.81053 -0.09229 0.47137 +O 1.42717 0.41230 -0.84866 +C 2.20039 1.48233 -0.64896 +C 2.59511 2.69614 -1.07340 +S 3.60761 3.27325 0.24979 +N 3.34960 1.92801 1.29335 +C 2.67055 1.08195 0.55703 +H 2.33053 -1.05461 0.43796 +H 1.00753 -0.15184 1.21273 +H 2.38075 3.27673 -1.95749 + +10 +-1057.63 +C 1.89042 0.32257 0.30478 +O 1.32945 0.71333 -0.98542 +C 2.46368 1.38043 -1.28123 +N 2.60424 2.52780 -1.90785 +S 3.79964 3.35036 -1.00199 +C 3.72856 2.27985 0.39182 +C 2.96920 1.23789 -0.02247 +H 2.14549 -0.74208 0.31289 +H 1.27936 0.57211 1.17564 +H 4.13354 2.55801 1.35319 + +15 +-1573.5 +C 0.81378 0.14979 -0.00794 +C 2.30129 0.07252 -0.00054 +C 3.21533 1.10491 0.00439 +C 4.55977 0.63361 0.01106 +C 4.63107 -0.74412 0.01092 +C 5.85313 -1.59737 0.01680 +S 3.07502 -1.45302 0.00217 +H 0.47617 1.19158 0.00079 +H 0.39416 -0.34502 0.87420 +H 0.40450 -0.32707 -0.90468 +H 2.93596 2.15164 0.00341 +H 5.43183 1.27648 0.01583 +H 5.61777 -2.66642 0.02688 +H 6.46082 -1.37896 0.90109 +H 6.45824 -1.39463 -0.87295 + +16 +-1638.72 +C 1.03954 0.13457 0.18552 +C 2.35269 -0.06318 0.02238 +C 3.00012 -1.40981 -0.10857 +C 4.24967 -1.09407 -0.93256 +N 4.61949 0.31491 -0.66591 +C 3.91008 1.27820 -1.50801 +C 3.38915 0.95338 -0.14359 +H 0.62643 1.13694 0.23890 +H 0.34871 -0.69859 0.26845 +H 2.36478 -2.14663 -0.60692 +H 3.28058 -1.78013 0.88341 +H 5.07303 -1.75526 -0.64109 +H 4.06972 -1.26255 -2.00285 +H 4.40575 2.23202 -1.64427 +H 3.38054 0.91838 -2.38186 +H 3.54335 1.65542 0.66727 + +14 +-1444.63 +C 0.83262 0.13244 -0.00386 +C 2.32012 0.06129 -0.00111 +C 3.23129 1.09610 0.01007 +C 4.57764 0.62556 -0.00134 +C 4.65389 -0.74781 -0.02519 +N 5.77085 -1.49791 -0.05528 +S 3.10153 -1.46045 -0.01755 +H 0.49090 1.17292 0.00487 +H 0.41740 -0.36371 0.87943 +H 0.42263 -0.34620 -0.89942 +H 2.95093 2.14224 0.02075 +H 5.44623 1.27129 -0.00109 +H 5.70865 -2.50238 0.07448 +H 6.68885 -1.09727 0.10092 + +13 +-1371.45 +C 0.86618 0.09858 -0.00828 +C 2.35515 0.05606 0.00000 +C 3.24587 1.10950 0.00402 +C 4.60015 0.66564 0.01167 +C 4.69926 -0.70508 0.01313 +O 5.80577 -1.43850 0.01966 +S 3.16734 -1.45115 0.00519 +H 0.50442 1.13230 -0.00092 +H 0.45775 -0.40487 0.87419 +H 0.46870 -0.38871 -0.90471 +H 2.94526 2.15037 0.00164 +H 5.46410 1.31786 0.01583 +H 5.49059 -2.35880 0.01839 + +14 +-1449.89 +C 0.88109 0.06228 -0.00992 +C 2.36410 0.06511 -0.00025 +C 3.25636 1.11771 0.00788 +C 4.60605 0.63897 0.01547 +C 5.82949 1.48399 0.02566 +N 4.75073 -0.68645 0.01354 +S 3.25356 -1.39458 0.00198 +H 0.48879 1.08450 -0.00247 +H 0.48643 -0.45386 0.87142 +H 0.49841 -0.43649 -0.90641 +H 2.96865 2.16067 0.00846 +H 5.57554 2.54873 0.01192 +H 6.44922 1.27332 -0.85204 +H 6.42245 1.28950 0.92529 + +14 +-1446.59 +C 0.90222 0.07493 -0.00763 +C 2.39040 0.01497 0.00022 +C 3.29328 1.06039 0.00399 +C 4.63713 0.60509 0.01107 +N 5.70155 1.42393 0.01580 +C 4.72744 -0.76479 0.01235 +S 3.18307 -1.50403 0.00509 +H 0.55253 1.11265 0.00011 +H 0.48819 -0.42399 0.87478 +H 0.49890 -0.40743 -0.90407 +H 2.99421 2.10031 0.00151 +H 5.61582 2.43564 0.02240 +H 6.65801 1.08401 0.02850 +H 5.61716 -1.37743 0.01701 + +13 +-1327.94 +C 0.92430 0.04509 -0.00664 +C 2.40676 0.03546 0.00062 +C 3.31059 1.07934 0.00175 +C 4.65031 0.58946 0.00691 +N 5.70011 1.42221 0.00476 +N 4.78716 -0.73036 0.01257 +S 3.28662 -1.43044 0.00768 +H 0.54016 1.07071 0.00236 +H 0.52651 -0.46868 0.87438 +H 0.53627 -0.44950 -0.90322 +H 3.03010 2.12330 -0.00290 +H 5.62807 2.43018 0.03080 +H 6.63665 1.03702 0.03269 + +13 +-1304.67 +C 1.01540 0.01949 0.01753 +C 2.51043 -0.00492 0.07233 +C 3.27063 1.10174 0.01678 +C 4.68972 0.71991 0.01688 +N 5.71655 1.48713 -0.01459 +S 4.80728 -1.03140 0.03971 +N 3.15296 -1.22513 0.18835 +H 0.62646 1.04216 -0.02885 +H 0.59340 -0.45958 0.90707 +H 0.65826 -0.51699 -0.86745 +H 2.93471 2.12003 -0.06201 +H 5.42553 2.46738 -0.02699 +H 2.68629 -2.01794 -0.24724 + +13 +-1375.99 +C 0.89609 0.10640 -0.00828 +C 2.38540 0.06430 0.00008 +C 3.27706 1.11958 0.00492 +C 4.62115 0.66944 0.01229 +O 5.71278 1.45387 0.01825 +C 4.73083 -0.69736 0.01290 +S 3.19357 -1.44850 0.00429 +H 0.53424 1.13994 -0.00039 +H 0.48782 -0.39765 0.87392 +H 0.49891 -0.38048 -0.90506 +H 2.96612 2.15663 0.00313 +H 5.45332 2.39060 0.01677 +H 5.63408 -1.29043 0.01787 + +12 +-1254.55 +C 0.91118 0.07342 -0.00779 +C 2.39949 0.00632 -0.00079 +C 3.22914 1.05851 0.00373 +C 4.64013 0.62677 0.01135 +O 5.58452 1.39767 0.01670 +N 4.70876 -0.74199 0.01172 +S 3.21698 -1.53003 0.00345 +H 0.55660 1.10977 -0.00128 +H 0.49664 -0.42467 0.87494 +H 0.50589 -0.41081 -0.90243 +H 2.96442 2.10219 0.00244 +H 5.60119 -1.21690 0.01719 + +12 +-1249.91 +C 0.98344 0.00027 0.00344 +C 2.47022 0.04260 0.00342 +N 3.06873 1.23369 0.00100 +S 4.71206 1.00894 0.00187 +C 4.66378 -0.70116 0.00593 +O 5.77657 -1.42760 0.00803 +C 3.34245 -1.09474 0.00647 +H 0.61695 -1.03121 -0.00940 +H 0.58480 0.51152 -0.87886 +H 0.58608 0.48936 0.89874 +H 5.51230 -2.36267 0.01028 +H 3.00997 -2.12294 0.00888 + +12 +-1250.5 +C 1.00925 0.00868 0.01918 +C 2.50474 0.00073 0.07142 +C 3.25160 1.11468 0.00553 +C 4.67928 0.76122 0.00366 +O 5.60302 1.55205 -0.04944 +S 4.81535 -0.99528 0.04281 +N 3.16219 -1.21171 0.19488 +H 0.60951 1.02688 -0.03143 +H 0.59394 -0.47059 0.91161 +H 0.65655 -0.53587 -0.86268 +H 2.91927 2.13423 -0.08131 +H 2.70228 -2.01377 -0.23230 + +16 +-1643.1 +C 0.99886 -0.08991 -0.12866 +C 2.45000 0.14865 0.07702 +C 3.11966 1.28561 -0.15963 +C 4.56990 1.07076 0.16269 +N 4.69998 -0.31846 0.68692 +C 4.48180 -1.36344 -0.31215 +C 3.33984 -0.90936 0.55282 +H 0.83022 -1.06466 -0.59683 +H 0.55536 0.67187 -0.77997 +H 0.47047 -0.07246 0.83005 +H 2.70589 2.21006 -0.52427 +H 5.20023 1.22131 -0.72004 +H 4.88585 1.77400 0.93997 +H 4.93068 -2.32394 -0.09136 +H 4.50636 -1.08697 -1.35944 +H 3.01767 -1.52063 1.38775 + +15 +-1422.13 +C 0.92787 0.04390 -0.01460 +C 2.44202 0.00251 0.01330 +C 3.13886 1.01398 0.96374 +C 4.29115 0.02725 1.25514 +S 3.20364 -1.32918 0.92104 +O 2.44058 -1.70102 2.09467 +O 3.81284 -2.29609 0.03446 +H 0.53005 -0.79945 -0.58793 +H 0.57828 0.96656 -0.48873 +H 0.50050 0.00113 0.99233 +H 2.84797 0.03985 -1.00667 +H 2.55287 1.26732 1.85661 +H 3.44716 1.95186 0.49155 +H 5.12370 0.07484 0.54618 +H 4.67694 0.04845 2.27713 + +15 +-1573.2 +C 0.85565 -0.00227 -0.00323 +C 2.34905 0.00845 -0.00418 +C 3.21665 1.09069 -0.00123 +C 2.80420 2.52598 0.00383 +C 4.58258 0.65336 -0.00392 +C 4.70214 -0.71701 -0.00877 +S 3.18259 -1.48964 -0.01025 +H 0.44649 1.01240 0.00895 +H 0.47355 -0.52444 0.88023 +H 0.47279 -0.50377 -0.89822 +H 3.67458 3.19022 0.00882 +H 2.20514 2.74862 0.89285 +H 2.20954 2.75593 -0.88628 +H 5.43903 1.31726 -0.00242 +H 5.61193 -1.30131 -0.01158 + +14 +-1444.52 +C 0.92668 -0.04286 0.01069 +C 2.41694 0.04444 0.01253 +C 3.17127 1.20417 0.05252 +N 2.73127 2.47858 0.09196 +S 4.85265 0.88136 0.04903 +C 4.59948 -0.80449 -0.00509 +C 3.26105 -1.11816 -0.01993 +H 0.44931 0.94133 0.02719 +H 0.58013 -0.59809 0.88908 +H 0.58076 -0.56769 -0.88659 +H 3.39745 3.22625 -0.07676 +H 1.77694 2.71082 -0.15710 +H 5.44080 -1.48279 -0.02097 +H 2.89533 -2.13703 -0.04973 + +13 +-1371.53 +C 0.91609 -0.02319 -0.00618 +C 2.40588 0.05051 -0.00280 +C 3.14510 1.21680 -0.00396 +O 2.69186 2.46556 -0.00771 +S 4.82549 0.92525 0.00031 +C 4.59692 -0.76596 0.00335 +C 3.26237 -1.10152 0.00124 +H 0.45791 0.97036 0.00512 +H 0.56203 -0.56823 0.87524 +H 0.56521 -0.54737 -0.90081 +H 3.49334 3.01680 -0.00716 +H 5.44787 -1.43369 0.00649 +H 2.90945 -2.12531 0.00260 + +15 +-1419.95 +C 0.96309 -0.15989 -0.03587 +C 2.41796 0.13884 -0.14154 +C 3.27971 -0.58710 -1.11682 +N 2.89296 0.77843 -1.33095 +C 3.77050 1.83268 -1.33478 +N 4.79512 1.83024 -0.44614 +S 3.61237 3.10320 -2.39932 +H 0.42014 0.72557 0.30955 +H 0.79728 -0.96410 0.68759 +H 0.53264 -0.47041 -0.99394 +H 2.83665 0.48968 0.79188 +H 2.83260 -1.26625 -1.83062 +H 4.32410 -0.75666 -0.89825 +H 4.93393 1.10427 0.23823 +H 5.43630 2.61405 -0.44847 + +14 +-1451.61 +C 0.81112 0.14657 -0.00799 +C 2.29089 0.03362 -0.00085 +C 3.24752 1.02697 0.00301 +N 4.55916 0.59589 0.00965 +C 4.59315 -0.71986 0.01046 +C 5.84920 -1.51882 0.01676 +S 3.05983 -1.49766 0.00314 +H 0.49848 1.19598 -0.00002 +H 0.37899 -0.33769 0.87425 +H 0.38939 -0.32131 -0.90391 +H 3.04492 2.09119 0.00135 +H 5.66184 -2.59676 0.02761 +H 6.44463 -1.26927 0.90034 +H 6.44266 -1.28635 -0.87277 + +13 +-1328.6 +C 0.85812 0.10675 0.00407 +C 2.33677 -0.01316 -0.01029 +C 3.30136 0.97343 0.00870 +N 4.60894 0.53156 -0.02176 +C 4.63544 -0.77669 -0.07741 +N 5.77294 -1.48596 -0.12715 +S 3.10051 -1.54631 -0.06133 +H 0.55063 1.15779 0.01919 +H 0.43614 -0.37856 0.89031 +H 0.42176 -0.35576 -0.88753 +H 3.10727 2.03822 0.04325 +H 5.74698 -2.45221 0.17466 +H 6.61400 -0.98352 0.13156 + +12 +-1268.3 +C 0.86386 0.11407 -0.00852 +C 2.34826 0.03818 -0.00074 +C 3.21570 1.05836 0.00558 +N 4.52690 0.66611 0.01230 +C 4.75884 -0.68796 0.01181 +O 5.84106 -1.24846 0.01724 +S 3.18722 -1.49758 0.00177 +H 0.51795 1.15299 -0.00526 +H 0.44621 -0.37888 0.87528 +H 0.45611 -0.37021 -0.90167 +H 2.96985 2.11223 0.00574 +H 5.30791 1.30617 0.01760 + +13 +-1322.44 +C 1.09060 -0.10214 0.26072 +C 2.38377 0.01444 -0.04724 +C 3.21348 1.27507 -0.12477 +N 4.50100 0.74747 -0.51436 +C 4.47007 -0.62996 -0.64498 +S 5.74001 -1.58762 -1.06872 +N 3.18754 -1.04861 -0.35836 +H 0.59547 -1.06682 0.28298 +H 0.49289 0.77164 0.49783 +H 3.31517 1.77294 0.84272 +H 2.86493 1.96451 -0.89760 +H 5.33772 1.29192 -0.67414 +H 2.90210 -2.01748 -0.38626 + +15 +-1460.73 +C 0.97655 -0.01522 0.10358 +C 2.48991 -0.01060 0.02822 +C 3.14370 1.17178 0.75265 +N 4.33810 0.59123 1.31361 +C 4.25136 -0.78638 1.32496 +S 5.35183 -1.81444 1.98621 +N 3.08679 -1.15718 0.67905 +H 0.56713 -0.88875 -0.41541 +H 0.56250 0.88412 -0.36272 +H 0.62604 -0.05760 1.14099 +H 2.81780 -0.03712 -1.01855 +H 2.53685 1.54608 1.58287 +H 3.40117 1.99522 0.08297 +H 5.06356 1.08634 1.81753 +H 2.92832 -2.12454 0.42360 + +20 +-1934.12 +C 0.99699 0.01141 -0.02571 +C 2.51672 0.01816 0.03288 +C 3.07255 1.12735 0.91129 +C 4.47667 0.63110 1.18836 +N 4.33002 -0.81373 1.37180 +C 3.11366 -1.24675 0.66345 +C 3.41084 -2.33154 -0.36564 +H 0.63583 -0.81034 -0.65197 +H 0.62412 0.94957 -0.44887 +H 0.55803 -0.10546 0.97089 +H 2.90755 0.15145 -0.98554 +H 2.50450 1.21914 1.84481 +H 3.06815 2.09794 0.40622 +H 5.12707 0.83038 0.32826 +H 4.91607 1.10420 2.07089 +H 5.15889 -1.30117 1.03687 +H 2.42733 -1.65737 1.41419 +H 4.12647 -1.98477 -1.11951 +H 2.49597 -2.63536 -0.88425 +H 3.83437 -3.21924 0.11592 + +13 +-1319.07 +C 0.85012 0.12607 -0.00903 +C 2.33337 0.05557 -0.00097 +C 3.20891 1.07552 0.00470 +N 4.52360 0.69009 0.01202 +C 4.74510 -0.65250 0.01299 +N 5.85499 -1.29060 0.01985 +S 3.18492 -1.49339 0.00310 +H 0.50102 1.16409 -0.00674 +H 0.43400 -0.36763 0.87517 +H 0.44410 -0.36046 -0.90186 +H 2.97357 2.13134 0.00409 +H 5.28833 1.34644 0.01753 +H 5.62395 -2.29027 0.01822 + +13 +-1304.18 +C 0.96260 0.04811 0.00955 +C 2.44040 0.00295 -0.05210 +C 3.30530 1.02537 -0.10230 +N 4.65419 0.77607 -0.17293 +S 4.93013 -0.86535 0.00842 +C 3.21185 -1.25554 -0.01242 +N 2.78899 -2.46639 0.02098 +H 0.59325 1.07881 0.02385 +H 0.59897 -0.45012 0.91372 +H 0.52725 -0.45218 -0.86113 +H 3.01583 2.07058 -0.09533 +H 5.25215 1.44542 0.30790 +H 1.76752 -2.48915 0.00295 + +12 +-1249.79 +C 0.95987 0.04039 0.01553 +C 2.43711 0.01148 -0.04946 +C 3.30870 1.02738 -0.10571 +N 4.65586 0.76653 -0.18021 +S 4.91579 -0.88040 -0.00020 +C 3.18966 -1.25934 -0.00741 +O 2.70794 -2.37711 0.04551 +H 0.58061 1.06734 0.02749 +H 0.60361 -0.45963 0.92166 +H 0.52817 -0.46755 -0.85257 +H 3.02535 2.07486 -0.10109 +H 5.26147 1.43325 0.29613 + +14 +-1291.9 +C 0.90221 0.04875 -0.00316 +C 2.41544 0.00682 -0.00520 +C 3.13190 0.99898 0.93324 +N 4.19384 0.01528 1.31284 +S 3.20100 -1.29668 0.90356 +O 2.46006 -1.71200 2.06647 +O 3.97568 -2.17001 0.05725 +H 0.49275 -0.79045 -0.57495 +H 0.54318 0.97490 -0.46433 +H 0.49338 -0.00113 1.01127 +H 2.80504 0.04333 -1.03099 +H 2.55438 1.31419 1.80990 +H 3.53878 1.88865 0.44422 +H 5.03464 0.00138 0.73158 + +14 +-1447.47 +C 0.87666 -0.04297 -0.00345 +C 2.36144 0.02679 -0.00442 +C 3.21679 1.11842 -0.00132 +C 2.81281 2.55080 0.00406 +C 4.57139 0.65193 -0.00436 +N 4.76987 -0.66184 -0.00934 +S 3.29334 -1.41077 -0.01072 +H 0.43049 0.95645 0.00854 +H 0.51407 -0.57931 0.87972 +H 0.51244 -0.55898 -0.89800 +H 3.68623 3.21037 0.00955 +H 2.21395 2.77592 0.89214 +H 2.21897 2.78379 -0.88536 +H 5.45451 1.27863 -0.00301 + +12 +-1246.69 +C 0.93899 -0.02562 0.00516 +C 2.42380 0.04199 0.00228 +C 3.17073 1.20405 0.00271 +O 2.75042 2.46365 0.00549 +S 4.83280 0.79896 -0.00103 +N 4.61374 -0.84328 -0.00300 +C 3.30594 -1.08586 -0.00088 +H 0.58809 -1.06243 -0.00672 +H 0.53068 0.47955 -0.87614 +H 0.53552 0.45786 0.90072 +H 3.55776 3.00749 0.00508 +H 3.00078 -2.12510 -0.00174 + +13 +-1227.02 +C 0.90610 0.04469 -0.00607 +C 2.41864 0.00845 -0.00599 +C 3.12827 0.97211 0.94396 +O 4.14943 0.02053 1.32108 +S 3.21779 -1.26109 0.91199 +O 2.45879 -1.68642 2.06506 +O 3.97516 -2.15382 0.06477 +H 0.50101 -0.80059 -0.57146 +H 0.54449 0.96535 -0.47527 +H 0.49494 0.00167 1.00767 +H 2.81397 0.05857 -1.02816 +H 2.54933 1.29466 1.81772 +H 3.55648 1.85815 0.46552 + +20 +-1917.82 +C 0.99074 -0.01886 0.03444 +C 2.50682 -0.00031 0.01850 +C 3.19222 1.05772 0.92473 +C 4.23467 -0.00740 1.33029 +N 5.37956 0.08495 0.42479 +C 3.22667 -1.09627 0.86375 +C 3.68527 -2.33950 0.12101 +H 0.61164 -0.88590 -0.51529 +H 0.59048 0.88237 -0.44079 +H 0.59728 -0.06648 1.05494 +H 2.87339 0.04873 -1.01668 +H 2.57128 1.38429 1.76922 +H 3.56023 1.95242 0.41341 +H 4.50289 -0.02706 2.39002 +H 5.14956 0.15112 -0.56477 +H 6.03355 -0.69086 0.51195 +H 2.60805 -1.41929 1.71726 +H 4.24123 -2.09590 -0.78926 +H 2.82313 -2.94749 -0.17144 +H 4.32693 -2.95388 0.76036 + +15 +-1573.34 +C 0.94252 0.04650 -0.01060 +C 2.43712 0.05072 -0.00170 +C 3.20291 1.20237 0.00855 +S 4.87883 0.88862 0.01676 +C 4.61240 -0.79542 0.00664 +C 3.27000 -1.13117 -0.00279 +C 2.78104 -2.54342 -0.01320 +H 0.54012 1.06437 -0.00513 +H 0.55805 -0.47285 0.87267 +H 0.56878 -0.45931 -0.90625 +H 2.85328 2.22566 0.01159 +H 5.45804 -1.46923 0.00803 +H 1.68927 -2.60109 -0.00732 +H 3.15051 -3.07764 0.86776 +H 3.14056 -3.06070 -0.90824 + +14 +-1446.98 +C 0.94267 0.01728 -0.00779 +C 2.43481 0.02928 -0.00111 +C 3.20137 1.18165 0.00194 +S 4.88191 0.86586 0.01032 +C 4.61266 -0.82197 0.01025 +C 3.27322 -1.12822 0.00347 +N 2.81538 -2.39299 0.00186 +H 0.53391 1.03294 0.00068 +H 0.56094 -0.50696 0.87419 +H 0.56944 -0.48911 -0.90372 +H 2.85312 2.20539 -0.00022 +H 5.45331 -1.50037 0.01524 +H 1.82770 -2.62192 -0.02187 +H 3.43127 -3.19956 -0.01276 + +13 +-1376.33 +C 0.93578 0.01021 -0.00913 +C 2.42662 0.02071 -0.00165 +C 3.19844 1.16983 0.00390 +S 4.88005 0.84847 0.01197 +C 4.60794 -0.83873 0.00796 +C 3.26808 -1.13383 0.00058 +O 2.85648 -2.41487 -0.00381 +H 0.52761 1.02580 -0.00086 +H 0.55472 -0.51478 0.87234 +H 0.56381 -0.49703 -0.90474 +H 2.85656 2.19585 0.00368 +H 5.43769 -1.53017 0.01109 +H 1.88665 -2.46131 -0.00940 + +15 +-1573.55 +C 0.87359 0.10326 -0.00974 +C 2.36252 0.03803 -0.00028 +C 3.26862 1.07871 0.00844 +C 4.63014 0.63333 0.01579 +C 5.81984 1.53198 0.02614 +C 4.69230 -0.74696 0.01252 +S 3.14932 -1.47963 0.00038 +H 0.52846 1.14167 -0.00197 +H 0.45781 -0.39460 0.87184 +H 0.47030 -0.37734 -0.90657 +H 2.96939 2.12042 0.00948 +H 5.52299 2.58520 0.01129 +H 6.44749 1.34390 -0.85078 +H 6.41887 1.36045 0.92610 +H 5.57786 -1.36770 0.01661 + +14 +-1453.44 +C 0.93807 0.08493 -0.00550 +C 2.42323 0.00072 -0.00131 +N 3.22753 1.04197 0.00367 +C 4.54809 0.62459 0.00640 +C 5.61550 1.65504 0.01186 +C 4.72028 -0.74638 0.00316 +S 3.19806 -1.53215 -0.00327 +H 0.61384 1.13089 0.00255 +H 0.51717 -0.40449 0.87894 +H 0.52350 -0.38895 -0.90132 +H 6.61174 1.20077 0.02693 +H 5.51923 2.29555 0.89439 +H 5.54004 2.28297 -0.88167 +H 5.64228 -1.30929 0.00420 + +14 +-1445.73 +C 0.93599 0.00782 -0.00037 +C 2.42530 0.05745 -0.00165 +C 3.18289 1.21225 0.00840 +S 4.86304 0.89822 -0.00677 +C 4.61313 -0.79004 -0.03353 +N 5.64543 -1.65342 -0.06689 +C 3.27234 -1.10030 -0.01993 +H 0.50148 1.01277 0.01108 +H 0.57329 -0.52956 0.88184 +H 0.57271 -0.50849 -0.89499 +H 2.83149 2.23496 0.02072 +H 5.51401 -2.64391 0.10406 +H 6.58837 -1.31230 0.08904 +H 2.90325 -2.11830 -0.03328 + +13 +-1330.92 +C 1.02631 -0.06233 0.00605 +C 2.50270 0.09037 -0.01488 +C 3.21466 1.27419 0.00795 +S 4.89471 0.94598 -0.03264 +C 4.55511 -0.73539 -0.08631 +N 5.53745 -1.64863 -0.12960 +N 3.28460 -1.05207 -0.06150 +H 0.52370 0.90952 0.02312 +H 0.71716 -0.62317 0.89321 +H 0.68994 -0.60543 -0.88227 +H 2.83931 2.28654 0.04483 +H 5.26222 -2.59237 0.11462 +H 6.45147 -1.37619 0.20618 + +13 +-1319.57 +C 0.97921 -0.01287 -0.00879 +C 2.46417 0.10322 -0.00090 +C 3.16540 1.25106 0.00374 +S 4.89433 0.94973 0.01313 +C 4.61076 -0.80085 0.01104 +N 5.58020 -1.63689 0.01679 +N 3.26450 -1.02535 0.00299 +H 0.49721 0.97061 -0.00626 +H 0.63411 -0.55917 0.87488 +H 0.64296 -0.55047 -0.90124 +H 2.75608 2.25176 0.00204 +H 5.20764 -2.58653 0.01444 +H 2.85819 -1.94666 0.00111 + +13 +-1373.66 +C 0.95341 0.00147 -0.00824 +C 2.44326 0.04265 -0.00073 +C 3.20484 1.19465 0.00182 +S 4.88431 0.87491 0.01050 +C 4.62871 -0.81220 0.01083 +O 5.67341 -1.63434 0.01678 +C 3.28480 -1.11871 0.00444 +H 0.52411 1.00887 0.00158 +H 0.58318 -0.53378 0.87229 +H 0.59193 -0.51310 -0.90458 +H 2.85864 2.21927 -0.00096 +H 5.32534 -2.54071 0.01594 +H 2.90785 -2.13352 0.00348 + +13 +-1408.29 +C 1.01938 0.00681 -0.16985 +C 2.33678 -0.04037 0.01810 +C 3.19050 -1.19709 0.23584 +C 4.45300 -0.75032 0.37546 +N 4.51844 0.62007 0.26456 +C 3.26858 1.14477 0.05185 +N 2.93837 2.37573 -0.08817 +H 0.52367 0.96205 -0.31890 +H 0.41163 -0.88930 -0.17995 +H 2.85620 -2.22083 0.27845 +H 5.34923 -1.32770 0.55374 +H 5.37292 1.14199 0.37270 +H 3.77487 2.95707 -0.02032 + +12 +-1269.84 +C 0.98964 -0.01714 -0.00813 +C 2.47301 0.09226 -0.00094 +C 3.20164 1.21665 0.00363 +S 4.90974 0.87600 0.01182 +C 4.60506 -0.86476 0.00913 +O 5.46032 -1.73102 0.01297 +N 3.24234 -1.04511 0.00209 +H 0.51437 0.96930 -0.00491 +H 0.64089 -0.56117 0.87562 +H 0.64893 -0.55177 -0.90070 +H 2.81165 2.22510 0.00247 +H 2.86495 -1.98202 -0.00031 + +14 +-1448.88 +C 0.93702 0.05577 -0.00928 +C 2.42607 0.05909 -0.00245 +C 3.21556 1.19574 0.00686 +S 4.86036 0.74171 0.01183 +N 4.58534 -0.88754 0.00220 +C 3.27046 -1.11235 -0.00465 +C 2.81879 -2.53225 -0.01421 +H 0.53529 1.07429 -0.00304 +H 0.55212 -0.46378 0.87400 +H 0.56041 -0.44983 -0.90414 +H 2.91689 2.23415 0.01080 +H 1.72746 -2.61408 -0.00921 +H 3.19770 -3.05912 0.86781 +H 3.18874 -3.04376 -0.90903 + +13 +-1327.62 +C 0.95430 0.00790 -0.00484 +C 2.44314 0.02472 0.00063 +C 3.21762 1.17341 -0.00256 +S 4.86590 0.73620 0.00345 +N 4.60693 -0.89517 0.01175 +C 3.30033 -1.13013 0.01510 +N 2.81291 -2.37841 0.03317 +H 0.54258 1.02213 0.00375 +H 0.57369 -0.51721 0.87697 +H 0.58163 -0.49897 -0.90090 +H 2.90547 2.20745 -0.00752 +H 1.83209 -2.61061 -0.05329 +H 3.45966 -3.15649 -0.02554 + +12 +-1255.56 +C 0.96081 0.00783 -0.00814 +C 2.43987 0.08812 -0.00103 +C 3.21755 1.17920 0.00436 +S 4.91704 0.85246 0.01229 +N 4.59956 -0.80436 0.00869 +C 3.26919 -1.14175 0.00169 +O 2.82172 -2.27597 -0.00170 +H 0.50594 1.00378 -0.00483 +H 0.60031 -0.52840 0.87557 +H 0.60854 -0.51888 -0.90080 +H 2.84191 2.19413 0.00383 +H 5.31468 -1.51850 0.01168 + +15 +-1421.2 +C 0.96624 -0.00961 0.02585 +C 2.48295 0.01637 0.03522 +C 3.13220 1.09838 0.93872 +S 4.47042 -0.00798 1.28646 +O 4.75864 -0.06955 2.70244 +O 5.49987 0.05784 0.26973 +C 3.17093 -1.12268 0.83417 +H 0.59943 -0.86852 -0.54527 +H 0.56836 0.89818 -0.43896 +H 0.55842 -0.07774 1.03974 +H 2.85869 0.07220 -0.99741 +H 2.56871 1.35710 1.84127 +H 3.43722 2.01292 0.42382 +H 3.50667 -1.97381 0.23620 +H 2.61858 -1.48448 1.70742 + +14 +-1295.88 +C 0.99555 -0.04045 0.08161 +C 2.50404 0.07466 0.01439 +C 3.14834 1.16287 0.89944 +S 4.40587 -0.00505 1.30016 +O 4.59428 -0.18091 2.71725 +O 5.45718 -0.07107 0.31429 +N 3.16808 -1.03728 0.77818 +H 0.64851 -0.92531 -0.46230 +H 0.52404 0.83647 -0.37379 +H 0.63876 -0.11581 1.11450 +H 2.86094 0.09810 -1.02440 +H 2.56847 1.47112 1.77479 +H 3.51345 2.04364 0.36603 +H 3.55176 -1.79290 0.20611 + +13 +-1229.6 +C 1.01422 -0.04271 0.09360 +C 2.51968 0.10017 -0.00508 +C 3.15282 1.17092 0.88083 +S 4.36669 -0.03124 1.25634 +O 4.49829 -0.25404 2.67792 +O 5.47655 -0.00030 0.33205 +O 3.18964 -0.99819 0.66053 +H 0.67214 -0.91462 -0.47276 +H 0.51596 0.84113 -0.31682 +H 0.68926 -0.16511 1.13192 +H 2.84265 0.16222 -1.05362 +H 2.56854 1.47831 1.75231 +H 3.53685 2.04873 0.35631 + +13 +-1321.35 +C 0.88236 0.12268 -0.00534 +C 2.36535 0.00411 -0.00646 +N 3.19339 1.02629 -0.01271 +C 4.49442 0.55866 -0.00905 +C 4.64894 -0.81369 -0.00059 +N 5.78504 -1.53586 0.00744 +S 3.10204 -1.54933 0.00024 +H 0.58338 1.17538 0.00592 +H 0.45367 -0.35837 0.87920 +H 0.45478 -0.33955 -0.90042 +H 5.30672 1.27397 -0.01160 +H 6.70592 -1.11291 -0.02671 +H 5.76185 -2.55017 -0.01814 + +12 +-1249.43 +C 0.91765 0.09432 -0.00429 +C 2.40147 -0.01249 -0.00618 +N 3.22202 1.01618 -0.00942 +C 4.52573 0.55995 -0.01086 +C 4.68897 -0.81177 -0.00875 +O 5.79898 -1.54456 -0.00938 +S 3.15024 -1.55877 -0.00489 +H 0.60962 1.14516 0.00642 +H 0.49266 -0.38971 0.88112 +H 0.49253 -0.37186 -0.89915 +H 5.32976 1.28495 -0.01354 +H 6.55343 -0.93152 -0.01187 + +15 +-1544.16 +C 1.03980 -0.05788 0.22154 +C 2.36446 0.02063 0.06734 +C 3.21184 1.26231 -0.05140 +C 4.50166 0.76427 -0.73268 +N 4.56501 -0.63928 -0.37183 +C 3.31459 -1.11659 -0.11222 +N 3.04819 -2.37024 -0.08781 +H 0.51695 -1.00656 0.26032 +H 0.43874 0.84073 0.31147 +H 3.44155 1.64239 0.95084 +H 2.73425 2.05635 -0.63240 +H 4.42624 0.86616 -1.82139 +H 5.38309 1.31077 -0.38564 +H 5.16370 -1.26889 -0.89246 +H 2.05893 -2.52033 0.11930 + +13 +-1328.72 +C 0.95686 0.09502 0.00256 +C 2.44229 0.01622 -0.00343 +N 3.24322 1.06080 -0.03367 +C 4.53980 0.63410 -0.04560 +N 5.50331 1.55712 -0.08528 +C 4.74179 -0.72484 -0.01123 +S 3.22198 -1.51912 0.02729 +H 0.62913 1.13968 0.00988 +H 0.54285 -0.39373 0.89039 +H 0.53924 -0.38256 -0.88966 +H 6.46768 1.34731 0.13944 +H 5.23439 2.52449 0.06125 +H 5.66981 -1.27524 -0.01330 + +12 +-1255.13 +C 0.92935 0.06057 -0.00600 +C 2.41673 0.01914 -0.00120 +N 3.18975 1.08224 0.00570 +C 4.50742 0.69983 0.00840 +O 5.50475 1.59865 0.01530 +C 4.73528 -0.65911 0.00358 +S 3.23645 -1.49321 -0.00479 +H 0.57579 1.09636 0.00194 +H 0.52274 -0.44086 0.87809 +H 0.52932 -0.42506 -0.90186 +H 6.36602 1.15323 0.01624 +H 5.67156 -1.19546 0.00443 + +14 +-1285.61 +C 0.96184 0.07356 0.01064 +C 2.47378 -0.02759 0.00406 +N 3.11954 0.95511 0.91603 +C 4.24448 0.04062 1.22878 +S 3.21135 -1.36528 0.91888 +O 2.43763 -1.73701 2.08982 +O 3.84776 -2.33912 0.05489 +H 0.52166 -0.75363 -0.55660 +H 0.63318 1.00779 -0.45771 +H 0.54745 0.04090 1.02440 +H 2.87139 0.01367 -1.01826 +H 2.55060 1.15503 1.74485 +H 5.08823 0.11055 0.53434 +H 4.61092 0.10432 2.25682 + +14 +-1450.02 +C 0.83603 -0.05157 -0.00639 +C 2.32286 -0.01717 -0.00310 +C 3.19101 1.06360 -0.00674 +C 2.82371 2.50404 -0.01510 +N 4.53694 0.73020 -0.00243 +C 4.67086 -0.57643 0.00423 +S 3.21922 -1.48261 0.00564 +H 0.41378 0.95775 0.00150 +H 0.45868 -0.57674 0.87700 +H 0.46306 -0.56151 -0.90049 +H 3.71659 3.13711 -0.00759 +H 2.22500 2.75191 0.86704 +H 2.24384 2.74590 -0.91137 +H 5.64000 -1.05744 0.00851 + +13 +-1320.79 +C 0.97648 -0.09188 0.00317 +C 2.45541 0.06229 0.00730 +C 3.18328 1.24342 0.05163 +N 2.74529 2.52030 0.09442 +S 4.85934 0.88211 0.04879 +C 4.49140 -0.78633 -0.01276 +N 3.21652 -1.09840 -0.03449 +H 0.46000 0.87248 0.01602 +H 0.65563 -0.65976 0.88252 +H 0.65766 -0.63464 -0.89266 +H 3.40656 3.27453 -0.06675 +H 1.78405 2.75448 -0.13247 +H 5.26964 -1.53787 -0.03310 + +12 +-1246.78 +C 0.96649 -0.06901 -0.00616 +C 2.44417 0.07651 -0.00306 +C 3.15999 1.26072 -0.00378 +O 2.71373 2.51206 -0.00711 +S 4.83719 0.92926 0.00040 +C 4.49040 -0.74801 0.00262 +N 3.21843 -1.07632 0.00051 +H 0.46241 0.90242 0.00424 +H 0.64083 -0.63063 0.87514 +H 0.64287 -0.61100 -0.90038 +H 3.51378 3.06597 -0.00641 +H 5.27764 -1.49038 0.00556 + +13 +-1312.82 +C 0.97152 0.19484 0.00940 +C 2.43328 -0.06141 -0.00100 +N 3.35359 0.87956 -0.00862 +N 4.63189 0.35857 -0.01715 +C 4.63277 -0.95762 -0.01544 +C 5.85755 -1.79638 -0.02364 +S 3.06471 -1.65783 -0.00321 +H 0.38328 -0.72834 -0.00157 +H 0.68854 0.78637 -0.86762 +H 0.69673 0.76076 0.90570 +H 5.63253 -2.86720 -0.01025 +H 6.47255 -1.56871 0.85262 +H 6.44898 -1.58560 -0.92019 + +13 +-1305.22 +C 1.06993 0.17166 0.00626 +C 2.55105 0.13432 0.00015 +C 3.48551 1.16012 -0.00053 +C 3.22988 2.62064 0.00505 +N 4.80944 0.73520 -0.00673 +N 4.90848 -0.58197 -0.01089 +S 3.42192 -1.34423 -0.00728 +H 0.62682 -0.82966 -0.00189 +H 0.69998 0.70787 -0.87406 +H 0.70704 0.69069 0.89971 +H 2.15973 2.84763 -0.00232 +H 3.68154 3.08669 -0.87664 +H 3.66767 3.07724 0.89857 + +13 +-1400.16 +C 0.96607 0.02498 -0.00616 +C 2.44394 0.05827 -0.00290 +C 3.26852 1.10855 0.00163 +C 4.59153 0.50490 0.00270 +N 4.59859 -0.78378 -0.00024 +C 3.28562 -1.15236 -0.00350 +N 2.94519 -2.38307 -0.00738 +H 0.54310 1.03454 0.00411 +H 0.59163 -0.50502 0.87549 +H 0.59562 -0.48593 -0.90029 +H 3.04862 2.15939 0.00361 +H 5.48564 1.14439 0.00546 +H 1.92947 -2.47684 -0.00978 + +23 +-2191.85 +C 2.21963 -0.47433 -1.12268 +C 3.41275 0.27673 -0.55394 +C 3.10441 1.76414 -0.37280 +C 4.29697 2.50668 0.23566 +C 4.10059 4.03327 0.31064 +C 2.90611 4.43016 1.17944 +C 5.37302 4.69301 0.84854 +H 2.46423 -1.53363 -1.25052 +H 1.93092 -0.07180 -2.09901 +H 1.35653 -0.40397 -0.45294 +H 4.26931 0.15362 -1.22702 +H 3.69038 -0.16657 0.40948 +H 2.22726 1.86911 0.27527 +H 2.84926 2.20624 -1.34327 +H 5.18952 2.29744 -0.36804 +H 4.49718 2.10992 1.23904 +H 3.92778 4.41412 -0.70419 +H 2.98634 4.00179 2.18376 +H 1.96411 4.09337 0.73756 +H 2.84422 5.51892 1.27999 +H 5.59162 4.36036 1.86898 +H 5.26998 5.78297 0.86226 +H 6.23519 4.44814 0.21955 + +13 +-1321.44 +C 0.93913 0.03740 -0.00516 +C 2.42735 0.02854 -0.00114 +N 3.06694 1.20108 0.00149 +S 4.70082 0.92366 0.00496 +C 4.59345 -0.78218 0.00319 +C 3.26576 -1.13740 -0.00012 +N 2.84019 -2.41718 -0.00228 +H 0.53865 1.05661 0.00246 +H 0.55315 -0.48234 0.87765 +H 0.55834 -0.46736 -0.89886 +H 5.47500 -1.40606 0.00452 +H 3.47624 -3.20883 0.00533 +H 1.85805 -2.67288 0.00211 + +12 +-1249.8 +C 0.93432 0.02980 -0.00535 +C 2.42137 0.03193 -0.00152 +N 3.06736 1.20045 -0.00018 +S 4.70111 0.91506 0.00383 +C 4.58622 -0.79345 0.00366 +C 3.25339 -1.12913 0.00051 +O 2.80781 -2.40114 -0.00053 +H 0.52715 1.04609 0.00383 +H 0.55275 -0.49473 0.87652 +H 0.55765 -0.47705 -0.89958 +H 5.46499 -1.41999 0.00576 +H 3.55081 -3.02808 0.00143 + +13 +-1330.8 +C 1.24591 0.19324 0.00495 +C 2.71021 -0.03719 -0.00004 +N 3.63538 0.89893 -0.00680 +C 4.88081 0.28029 -0.00886 +C 6.10944 1.10748 -0.01628 +N 4.95598 -1.05318 -0.00429 +S 3.38344 -1.61624 0.00370 +H 0.67454 -0.73990 -0.00718 +H 0.95619 0.77892 -0.87340 +H 0.95852 0.75515 0.89937 +H 7.01427 0.49103 -0.00935 +H 6.13307 1.75658 0.86491 +H 6.13425 1.73873 -0.91031 + +13 +-1322.88 +C 1.08247 0.13800 0.00208 +C 2.56620 0.04105 -0.00091 +N 3.26273 1.18446 -0.00719 +S 4.86758 0.73105 -0.00885 +N 4.69824 -0.92906 -0.00091 +C 3.37788 -1.15417 0.00361 +C 2.92124 -2.56908 0.01107 +H 0.60065 -0.84237 -0.02241 +H 0.73579 0.69935 -0.87201 +H 0.73753 0.65649 0.90289 +H 1.83264 -2.65594 0.04353 +H 3.32178 -3.09386 0.88509 +H 3.27021 -3.08559 -0.88955 + +13 +-1211.08 +C 0.97545 0.07851 0.06295 +C 2.47665 -0.08245 -0.03008 +O 3.16031 0.90023 0.78206 +C 4.19615 0.01515 1.25394 +S 3.22647 -1.39375 0.87364 +O 2.43307 -1.84180 2.00229 +O 3.92761 -2.32058 0.00538 +H 0.46870 -0.74353 -0.45372 +H 0.65951 1.01447 -0.40841 +H 0.62996 0.09241 1.10075 +H 2.82854 -0.03992 -1.06698 +H 5.11659 0.10975 0.67051 +H 4.39723 0.14624 2.31916 + +15 +-1548.39 +C 0.97303 0.05068 0.03600 +C 2.44652 -0.02491 0.02581 +C 3.28990 -1.06537 -0.06431 +C 4.74120 -0.68106 -0.05614 +N 4.65307 0.75095 0.14815 +C 3.34623 1.13892 0.09630 +N 2.94612 2.35724 0.07546 +H 0.52492 -0.94459 -0.04469 +H 0.61144 0.65139 -0.80405 +H 0.61796 0.50548 0.96574 +H 2.96927 -2.09422 -0.14283 +H 5.27964 -1.16004 0.76599 +H 5.21766 -0.91948 -1.01136 +H 5.33059 1.33238 -0.32415 +H 3.76123 2.96777 0.15611 + +14 +-1445.57 +C 0.85016 0.01350 -0.00394 +C 2.34095 0.02938 -0.00425 +C 3.22019 1.09121 -0.00583 +N 2.85909 2.38646 -0.00649 +C 4.57888 0.67826 -0.00775 +C 4.70087 -0.69333 -0.00700 +S 3.17977 -1.47044 -0.00434 +H 0.43104 1.02434 0.00846 +H 0.46902 -0.51171 0.87884 +H 0.46918 -0.49044 -0.89908 +H 3.53653 3.14189 0.01870 +H 1.89356 2.69429 0.02325 +H 5.43132 1.34446 -0.01006 +H 5.61134 -1.27728 -0.00822 + +13 +-1375.77 +C 0.86078 0.04344 -0.00325 +C 2.35056 0.03104 -0.00433 +C 3.23061 1.08805 -0.00204 +O 2.79998 2.36225 0.00193 +C 4.59041 0.68591 -0.00433 +C 4.71037 -0.68725 -0.00850 +S 3.18697 -1.46623 -0.00968 +H 0.46885 1.06586 0.00914 +H 0.46973 -0.47263 0.88000 +H 0.46909 -0.45171 -0.89805 +H 3.55609 2.97313 0.00304 +H 5.44394 1.35154 -0.00309 +H 5.61886 -1.27405 -0.01100 + +13 +-1325.75 +C 0.83333 -0.02873 0.00368 +C 2.31868 0.00924 0.00372 +C 3.19790 1.06987 0.04871 +N 2.86754 2.36413 0.09849 +N 4.53020 0.76653 0.03594 +C 4.66931 -0.53952 -0.00667 +S 3.21985 -1.45616 -0.04523 +H 0.40521 0.97847 0.01545 +H 0.46008 -0.55847 0.88407 +H 0.45970 -0.53603 -0.89214 +H 3.61099 3.03930 -0.04370 +H 1.94464 2.70000 -0.14184 +H 5.63998 -1.01667 -0.01792 + +12 +-1257.13 +C 0.85431 0.01649 -0.00590 +C 2.33850 0.02116 -0.00291 +C 3.22494 1.07504 -0.00352 +O 2.81711 2.34956 -0.00709 +N 4.55838 0.76348 -0.00038 +C 4.68383 -0.54574 0.00248 +S 3.22513 -1.45022 0.00147 +H 0.45184 1.03457 0.00318 +H 0.46592 -0.50230 0.87695 +H 0.47010 -0.48523 -0.90035 +H 3.62934 2.88486 -0.00677 +H 5.64927 -1.03425 0.00526 + +13 +-1318.86 +C 0.87717 -0.01857 -0.00382 +C 2.35988 0.05431 -0.00435 +C 3.22709 1.12586 -0.00380 +N 2.85488 2.42159 -0.00174 +C 4.57909 0.67019 -0.00647 +N 4.77548 -0.64609 -0.00783 +S 3.29241 -1.38857 -0.00733 +H 0.42392 0.97718 0.00858 +H 0.51571 -0.55726 0.87855 +H 0.51465 -0.53607 -0.89833 +H 3.52493 3.18472 0.01614 +H 1.88561 2.72134 0.01891 +H 5.46026 1.29694 -0.00734 + +12 +-1248.5 +C 0.88522 0.01024 -0.00344 +C 2.36747 0.05815 -0.00452 +C 3.23562 1.12508 -0.00175 +O 2.80157 2.39997 0.00299 +C 4.58735 0.68391 -0.00445 +N 4.78445 -0.63214 -0.00930 +S 3.30002 -1.38032 -0.01062 +H 0.45438 1.01680 0.00876 +H 0.51419 -0.52091 0.87949 +H 0.51266 -0.50033 -0.89778 +H 3.55397 3.01663 0.00431 +H 5.46852 1.31088 -0.00307 + +13 +-1430.17 +C 2.73116 -1.22854 0.41132 +C 2.24472 -0.00542 0.16580 +C 3.02480 1.19084 0.11611 +C 2.55080 2.47516 -0.11263 +C 3.57024 3.46939 -0.10549 +C 4.81011 2.92624 0.12826 +S 4.73687 1.23369 0.33625 +H 2.06294 -2.08413 0.43107 +H 3.77980 -1.43068 0.59842 +H 1.17593 0.09471 -0.00808 +H 1.50300 2.69256 -0.27926 +H 3.40102 4.52700 -0.26390 +H 5.75948 3.43970 0.18764 + +11 +-1272.56 +C 0.85545 0.15449 -0.00445 +C 2.05374 0.09078 -0.00092 +C 3.47814 0.01405 0.00339 +C 4.32668 1.10057 0.00503 +C 5.69966 0.71300 0.00963 +C 5.84706 -0.65650 0.01127 +S 4.33777 -1.46326 0.00725 +H -0.20912 0.20688 -0.00757 +H 3.98280 2.12792 0.00309 +H 6.53437 1.40329 0.01165 +H 6.76682 -1.22537 0.01464 + +15 +-1571.36 +C 2.35076 -0.59127 -1.41245 +C 2.53874 -0.06354 0.00199 +C 3.04478 1.34864 0.00510 +C 2.30953 2.51736 -0.03081 +C 3.13597 3.67732 -0.01401 +C 4.47376 3.35547 0.03619 +S 4.72652 1.66516 0.06314 +H 1.96699 -1.61575 -1.38589 +H 3.29677 -0.59753 -1.96378 +H 1.63884 0.02337 -1.97405 +H 3.22331 -0.72058 0.55087 +H 1.57853 -0.10408 0.53178 +H 1.22683 2.53994 -0.06893 +H 2.76854 4.69576 -0.03721 +H 5.31768 4.03160 0.05904 + +19 +-1787.8 +C 0.88960 0.03950 -0.24100 +C 2.37711 0.00711 0.01389 +C 2.72247 -0.00290 1.48376 +C 3.29787 -0.76688 -0.91077 +N 2.77094 -1.57566 -2.01084 +C 3.25823 0.74177 -0.97797 +N 4.40566 1.53735 -0.53726 +H 0.64464 0.16028 -1.30144 +H 0.43261 0.87843 0.29545 +H 0.42318 -0.88669 0.11133 +H 3.79472 -0.12819 1.66555 +H 2.20862 -0.82980 1.98627 +H 2.40594 0.93350 1.95445 +H 4.18706 -1.20698 -0.46224 +H 2.07522 -1.07027 -2.55576 +H 2.30977 -2.41128 -1.65444 +H 2.76527 1.17387 -1.84723 +H 4.98789 1.03037 0.12679 +H 4.09542 2.38497 -0.06371 + +12 +-1302.5 +C 2.81613 -1.19087 0.40598 +C 2.28131 0.01152 0.15430 +C 3.01159 1.23444 0.12618 +C 2.52743 2.51256 -0.11519 +C 3.56835 3.48072 -0.05926 +N 4.78944 3.03218 0.20322 +S 4.70972 1.38923 0.39397 +H 2.18486 -2.07443 0.40822 +H 3.86800 -1.35134 0.61501 +H 1.21272 0.06599 -0.04288 +H 1.48973 2.74000 -0.31917 +H 3.45314 4.54629 -0.21123 + +10 +-1144.88 +C 0.87141 0.09843 -0.00365 +C 2.07113 0.07045 -0.00066 +C 3.49381 0.03826 0.00295 +C 4.33754 1.12859 0.00439 +C 5.69582 0.69757 0.00823 +N 5.91436 -0.61482 0.00964 +S 4.44090 -1.38490 0.00630 +H -0.19406 0.12024 -0.00627 +H 4.01212 2.15993 0.00288 +H 6.56527 1.34300 0.01009 + +14 +-1445.25 +C 0.87925 -0.18952 0.02472 +C 2.39019 -0.01838 -0.01280 +C 2.78359 1.42117 -0.01925 +C 3.01136 2.28414 1.03500 +C 3.36917 3.57369 0.54900 +N 3.42393 3.72630 -0.77088 +S 3.03530 2.27878 -1.48213 +H 0.61904 -1.25256 0.04403 +H 0.40552 0.25945 -0.85503 +H 0.44823 0.28146 0.91499 +H 2.79510 -0.53358 -0.89177 +H 2.82907 -0.50873 0.86441 +H 2.92738 2.01441 2.07898 +H 3.60035 4.43887 1.15673 + +13 +-1429.56 +C 2.66666 -1.14607 0.37886 +C 2.20641 0.09487 0.16327 +C 2.99453 1.28632 0.06612 +C 2.41766 2.52130 -0.15553 +S 3.57318 3.78260 -0.23051 +C 4.85967 2.68908 0.03290 +C 4.41607 1.39163 0.17469 +H 1.97761 -1.98280 0.43504 +H 3.72014 -1.36708 0.50415 +H 1.12856 0.20682 0.05142 +H 1.36951 2.75720 -0.27916 +H 5.87901 3.04758 0.07141 +H 5.09242 0.56409 0.34820 + +11 +-1272.7 +C 0.91072 0.02557 -0.00487 +C 2.11141 0.03200 -0.00180 +C 3.54049 0.03787 0.00183 +C 4.28593 1.19571 0.00290 +S 5.96906 0.87682 0.00744 +C 5.70293 -0.81438 0.00802 +C 4.36046 -1.12688 0.00479 +H -0.15375 0.01972 -0.00755 +H 3.93044 2.21711 0.00114 +H 6.54219 -1.49612 0.01070 +H 3.98793 -2.14380 0.00455 + +15 +-1571.3 +C 2.29674 -0.58275 -1.40057 +C 2.45230 -0.02271 0.00473 +C 2.96214 1.38782 0.00259 +C 2.16264 2.51599 -0.02009 +S 3.06384 3.96929 -0.01705 +C 4.54153 3.11524 0.01657 +C 4.34954 1.75105 0.02490 +H 1.92477 -1.61154 -1.36043 +H 3.25397 -0.58763 -1.93338 +H 1.58911 0.01230 -1.98804 +H 3.13963 -0.65918 0.57499 +H 1.48591 -0.06447 0.52134 +H 1.08183 2.55874 -0.03995 +H 5.48054 3.65064 0.02853 +H 5.16812 1.04092 0.04486 + +12 +-1303.42 +C 2.80608 -1.17605 0.37077 +C 2.29600 0.03884 0.12263 +C 3.00849 1.28200 0.01773 +N 2.34968 2.41617 -0.23509 +S 3.41510 3.67931 -0.30061 +C 4.81139 2.74758 0.00964 +C 4.43016 1.43138 0.16541 +H 2.15034 -2.04022 0.42437 +H 3.86455 -1.35230 0.52546 +H 1.21815 0.10972 -0.01818 +H 5.79732 3.18651 0.06076 +H 5.12926 0.63374 0.37146 + +10 +-1143.79 +C 0.92792 0.02047 -0.00030 +C 2.12943 0.02202 0.00025 +C 3.55756 0.02183 0.00092 +N 4.16385 1.20507 0.00202 +S 5.80480 0.95037 0.00263 +C 5.71755 -0.76055 0.00142 +C 4.38966 -1.13340 0.00052 +H -0.13638 0.03082 -0.00077 +H 6.60372 -1.37862 0.00142 +H 4.04079 -2.15684 -0.00034 + +14 +-1446.57 +C 0.92990 -0.16078 0.01310 +C 2.44198 0.00356 0.00593 +C 2.85700 1.44158 -0.00015 +N 3.02885 2.06349 1.16723 +S 3.47988 3.63271 0.88462 +C 3.45835 3.51844 -0.82039 +C 3.09293 2.23624 -1.16962 +H 0.66363 -1.22245 0.01344 +H 0.47718 0.30345 -0.86958 +H 0.48553 0.30202 0.90071 +H 2.85588 -0.49892 -0.87656 +H 2.86710 -0.50347 0.88092 +H 3.70274 4.35827 -1.45425 +H 2.99815 1.88686 -2.18869 + +12 +-1304.71 +C 2.74082 -1.23521 0.43992 +C 2.25525 -0.01650 0.16833 +C 3.03815 1.17279 0.09912 +C 2.59812 2.46326 -0.17022 +N 3.55234 3.46234 -0.18413 +C 4.72409 2.93183 0.07533 +S 4.74757 1.24319 0.34466 +H 2.07229 -2.09040 0.47347 +H 3.78851 -1.43477 0.63527 +H 1.18650 0.08065 -0.01330 +H 1.56687 2.73185 -0.36739 +H 5.62877 3.52417 0.11791 + +15 +-1544.22 +C 0.96807 -0.01204 -0.12420 +C 2.47098 0.00919 0.08070 +C 3.16648 -1.20758 -0.52087 +C 4.02208 -0.84533 -1.48602 +N 4.00888 0.50558 -1.64414 +C 3.15265 1.09949 -0.76194 +N 2.92354 2.35491 -0.60199 +H 0.51158 0.89556 0.28504 +H 0.51625 -0.87480 0.37680 +H 0.70269 -0.05824 -1.18673 +H 2.73857 0.13164 1.13409 +H 2.98941 -2.22129 -0.19298 +H 4.66296 -1.47509 -2.08727 +H 4.62563 0.98622 -2.28095 +H 3.48957 2.88749 -1.26629 + +10 +-1146.75 +C 0.85240 0.14307 -0.00343 +C 2.05094 0.07211 -0.00045 +C 3.47176 -0.01223 0.00311 +C 4.34744 1.05387 0.00311 +N 5.69272 0.72832 0.00698 +C 5.81439 -0.58113 0.00985 +S 4.35315 -1.48012 0.00811 +H -0.21108 0.20301 -0.00607 +H 4.06023 2.09861 0.00036 +H 6.77916 -1.07147 0.01314 + +14 +-1446.33 +C 0.86354 -0.15800 0.02134 +C 2.37983 -0.03890 -0.00896 +C 2.82324 1.38763 -0.01307 +C 3.07259 2.22743 1.05552 +N 3.47525 3.50804 0.73401 +C 3.52922 3.62753 -0.57429 +S 3.10762 2.23364 -1.47926 +H 0.56711 -1.21141 0.03846 +H 0.41015 0.30759 -0.86007 +H 0.44523 0.32679 0.90987 +H 2.77109 -0.56717 -0.88683 +H 2.79796 -0.54538 0.86978 +H 2.97431 1.95362 2.09974 +H 3.82246 4.54930 -1.05850 + +11 +-1158.07 +C 2.83236 -1.19083 0.43590 +C 2.29422 0.00406 0.16367 +C 3.02262 1.22494 0.10789 +C 2.55904 2.50832 -0.16047 +N 3.50168 3.52144 -0.14925 +N 4.70554 3.05480 0.12468 +S 4.72225 1.40409 0.37093 +H 2.20297 -2.07654 0.45899 +H 3.88594 -1.34716 0.64260 +H 1.22388 0.05333 -0.02957 +H 1.53008 2.76574 -0.37376 + +9 +-1000.01 +C 0.87199 0.08689 -0.00262 +C 2.07257 0.06128 -0.00054 +C 3.49246 0.03185 0.00193 +C 4.35102 1.11298 0.00169 +N 5.70190 0.79960 0.00450 +N 5.89580 -0.50941 0.00689 +S 4.46352 -1.37885 0.00581 +H -0.19334 0.10729 -0.00446 +H 4.05659 2.15376 -0.00045 + +13 +-1300.91 +C 0.87654 -0.16775 0.02880 +C 2.38988 -0.01806 -0.01613 +C 2.80359 1.41161 -0.02721 +C 3.05457 2.28587 1.01358 +N 3.42713 3.56537 0.63932 +N 3.46990 3.69455 -0.67639 +S 3.06477 2.28392 -1.48215 +H 0.60163 -1.22692 0.05092 +H 0.40572 0.28673 -0.84900 +H 0.45713 0.31043 0.92046 +H 2.78259 -0.54060 -0.89695 +H 2.82598 -0.51474 0.85948 +H 2.98250 2.05058 2.06682 + +12 +-1301.61 +C 2.67706 -1.14654 0.38082 +C 2.21299 0.09204 0.16260 +C 2.99787 1.28344 0.06790 +C 2.43804 2.52580 -0.15830 +S 3.68460 3.69962 -0.20781 +N 4.93007 2.63689 0.05650 +C 4.41709 1.41457 0.18067 +H 1.99034 -1.98613 0.43509 +H 3.73056 -1.36730 0.51061 +H 1.13512 0.20073 0.04648 +H 1.40263 2.80305 -0.29293 +H 5.12159 0.61233 0.35835 + +10 +-1144.85 +C 0.91642 0.01799 -0.00394 +C 2.11685 0.03804 -0.00174 +C 3.54373 0.06097 0.00089 +C 4.29279 1.21728 0.00211 +S 5.95240 0.79199 0.00522 +N 5.70934 -0.85137 0.00499 +C 4.39722 -1.07854 0.00261 +H -0.14870 -0.00014 -0.00588 +H 3.96887 2.24794 0.00138 +H 4.07655 -2.11251 0.00216 + +14 +-1444.4 +C 0.94286 -0.15592 0.00932 +C 2.45227 0.03124 0.00771 +C 2.84629 1.47322 -0.00145 +C 3.07524 2.25719 1.11608 +S 3.50012 3.83866 0.62034 +N 3.39859 3.53891 -1.00658 +C 3.04933 2.26701 -1.17681 +H 0.69227 -1.22145 0.01538 +H 0.48674 0.29588 -0.87827 +H 0.48749 0.30581 0.89219 +H 2.87853 -0.47092 -0.86907 +H 2.87935 -0.46217 0.88916 +H 3.01505 1.99070 2.16131 +H 2.94207 1.92173 -2.19766 + +11 +-1175.07 +C 1.09315 -0.20876 -0.39027 +C 2.39587 0.00761 -0.15442 +C 3.03030 1.29526 -0.10744 +N 2.38340 2.45358 -0.29722 +S 3.54155 3.64966 -0.14517 +N 4.89392 2.71328 0.16631 +C 4.43676 1.45952 0.15117 +H 0.68933 -1.21489 -0.40947 +H 0.40348 0.61190 -0.56882 +H 3.02715 -0.86154 0.01579 +H 5.15024 0.66731 0.33262 + +9 +-1014.79 +C 0.95088 0.00867 -0.00067 +C 2.15152 0.02973 -0.00054 +C 3.57789 0.05132 0.00003 +N 4.18117 1.24076 0.00191 +S 5.81980 0.87602 0.00246 +N 5.75157 -0.80229 0.00036 +C 4.44447 -1.07950 -0.00083 +H -0.11396 0.00141 -0.00067 +H 4.14688 -2.11935 -0.00228 + +19 +-1785.04 +C 0.97247 -0.01974 0.05504 +C 2.48912 -0.04461 0.03159 +C 3.20349 1.03702 0.89111 +C 4.22445 -0.03634 1.33509 +N 5.37663 -0.00814 0.42213 +C 3.17212 -1.10979 0.93473 +N 3.74339 -2.17127 0.10104 +H 0.56545 -0.89171 -0.46810 +H 0.59457 0.87853 -0.44473 +H 0.58227 -0.02684 1.07873 +H 2.84684 -0.03005 -1.00797 +H 2.59590 1.41173 1.72514 +H 3.58908 1.90152 0.34178 +H 4.49889 -0.01773 2.39316 +H 5.14854 0.16893 -0.55261 +H 5.88069 -0.89570 0.44026 +H 2.56719 -1.46613 1.77623 +H 4.25812 -1.83182 -0.70800 +H 3.04101 -2.81239 -0.26640 + +13 +-1318.58 +C 0.95256 -0.12058 0.00709 +C 2.46278 0.06221 0.00551 +C 2.86042 1.50066 -0.00207 +N 3.02184 2.13283 -1.17159 +S 3.45642 3.69920 -0.76613 +N 3.44361 3.58355 0.90499 +C 3.09856 2.31877 1.15018 +H 0.69928 -1.18511 0.01677 +H 0.49903 0.32957 -0.88205 +H 0.49903 0.34562 0.88791 +H 2.88951 -0.44766 -0.86754 +H 2.88666 -0.42881 0.89024 +H 3.02388 2.00770 2.18285 + +12 +-1305.81 +C 2.68355 -1.09903 0.40579 +C 2.16818 0.11502 0.16671 +C 2.92217 1.32320 0.07399 +C 2.37341 2.56435 -0.17292 +S 3.61628 3.74868 -0.20608 +C 4.76753 2.51571 0.10867 +N 4.29337 1.29565 0.23522 +H 2.04702 -1.97485 0.46270 +H 3.75114 -1.24025 0.54910 +H 1.09180 0.18854 0.03244 +H 1.33906 2.83285 -0.33127 +H 5.82292 2.73671 0.19685 + +10 +-1146.11 +C 0.96119 -0.03929 -0.00251 +C 2.16066 0.01438 -0.00022 +C 3.58462 0.07956 0.00273 +C 4.32213 1.24297 0.00034 +S 5.99485 0.85694 0.00595 +C 5.58614 -0.81152 0.01093 +N 4.30204 -1.09669 0.00870 +H -0.10177 -0.09483 -0.00431 +H 3.97433 2.26546 -0.00415 +H 6.34867 -1.57940 0.01568 + +14 +-1448.08 +C 0.95690 -0.18543 -0.01236 +C 2.46120 0.02923 0.02769 +C 2.82462 1.47764 0.01217 +C 3.06335 2.28051 1.11310 +S 3.44392 3.87492 0.61163 +C 3.26487 3.38021 -1.01918 +N 2.94356 2.11999 -1.21089 +H 0.72504 -1.25523 -0.00569 +H 0.51844 0.25258 -0.91594 +H 0.46812 0.27440 0.85371 +H 2.92231 -0.46814 -0.83343 +H 2.87318 -0.44655 0.92506 +H 3.03153 2.01333 2.15961 +H 3.40928 4.07036 -1.83996 + +11 +-1158.39 +C 2.63652 -1.13573 0.39846 +C 2.16450 0.09383 0.14735 +C 2.95156 1.28251 0.08777 +C 2.44369 2.54082 -0.17286 +S 3.77030 3.63179 -0.13852 +N 4.87770 2.42401 0.20298 +N 4.32000 1.22720 0.29755 +H 1.97142 -1.99255 0.42700 +H 3.69245 -1.31642 0.58071 +H 1.09551 0.19578 -0.02520 +H 1.43243 2.85991 -0.36896 + +9 +-998.84 +C 0.95460 -0.02640 -0.00227 +C 2.15375 0.02537 -0.00011 +C 3.57761 0.08404 0.00248 +C 4.32640 1.24204 0.00041 +S 5.97470 0.76166 0.00504 +N 5.59780 -0.87138 0.00931 +N 4.29325 -1.09787 0.00746 +H -0.10934 -0.08259 -0.00415 +H 4.01165 2.27414 -0.00334 + +13 +-1302.07 +C 0.94131 -0.17746 -0.01027 +C 2.44970 0.01377 0.02567 +C 2.83590 1.45327 0.01058 +C 3.09747 2.25602 1.10760 +S 3.48932 3.81854 0.51712 +N 3.30024 3.36313 -1.08010 +N 2.95549 2.09418 -1.21726 +H 0.69294 -1.24340 -0.00267 +H 0.50802 0.26733 -0.91226 +H 0.46282 0.29008 0.85727 +H 2.89998 -0.49210 -0.83654 +H 2.85584 -0.47017 0.92224 +H 3.07743 2.01780 2.15975 + +12 +-1306.18 +C 2.85861 -1.26135 0.39264 +C 2.36133 -0.04208 0.14577 +C 3.11238 1.17045 0.08612 +N 2.56870 2.34995 -0.16084 +C 3.52286 3.34648 -0.15995 +C 4.80938 2.93269 0.08905 +S 4.83025 1.24080 0.33073 +H 2.19468 -2.12080 0.41536 +H 3.90902 -1.45705 0.57709 +H 1.29332 0.06207 -0.02820 +H 3.22016 4.36904 -0.34899 +H 5.71055 3.52594 0.13893 + +10 +-1145.6 +C 0.87024 0.16802 0.00201 +C 2.06823 0.08161 -0.00071 +C 3.49143 -0.01664 -0.00395 +N 4.24835 1.05985 -0.00940 +C 5.57962 0.69023 -0.01151 +C 5.82093 -0.66623 -0.00763 +S 4.33145 -1.51558 -0.00111 +H -0.19131 0.25222 0.00439 +H 6.34166 1.46024 -0.01594 +H 6.76971 -1.18261 -0.00829 + +14 +-1448.88 +C 0.89335 -0.11060 0.03189 +C 2.40970 -0.01622 -0.02311 +C 2.87039 1.40778 -0.03400 +N 3.05970 2.13064 1.05056 +C 3.48201 3.39679 0.69838 +C 3.61167 3.62664 -0.65337 +S 3.19188 2.21116 -1.52235 +H 0.57928 -1.15891 0.06144 +H 0.43315 0.35684 -0.84570 +H 0.49702 0.38801 0.92356 +H 2.78124 -0.55357 -0.90308 +H 2.83410 -0.51882 0.85379 +H 3.68386 4.12237 1.47678 +H 3.92358 4.53027 -1.15617 + +17 +-1686.67 +C 0.95774 -0.00203 0.11089 +C 2.47129 -0.01193 0.01873 +C 3.12125 1.16413 0.77419 +C 4.44713 0.60505 1.29544 +N 4.10498 -0.77232 1.55708 +C 3.11579 -1.19199 0.72027 +N 2.84064 -2.42584 0.49054 +H 0.52703 -0.82659 -0.46691 +H 0.55016 0.93471 -0.28298 +H 0.61755 -0.11780 1.14599 +H 2.79584 -0.01780 -1.02797 +H 2.49589 1.46926 1.62331 +H 3.26528 2.04064 0.13512 +H 5.22713 0.66360 0.52850 +H 4.78664 1.12044 2.19815 +H 4.83257 -1.45028 1.75186 +H 2.08731 -2.50307 -0.19848 + +11 +-1180.34 +C 2.93804 -1.21463 0.38745 +C 2.38601 -0.02434 0.11604 +C 3.07444 1.22194 0.08850 +N 2.51529 2.38968 -0.18090 +C 3.48038 3.37895 -0.11809 +N 4.73985 3.07292 0.17762 +S 4.76987 1.42096 0.40477 +H 2.32066 -2.10892 0.38224 +H 3.98785 -1.35693 0.61927 +H 1.32252 0.02214 -0.10560 +H 3.22104 4.41284 -0.30890 + +9 +-1019.74 +C 0.90143 0.10123 0.00188 +C 2.10020 0.06091 -0.00057 +C 3.52375 0.01899 -0.00349 +N 4.26648 1.10554 -0.00890 +C 5.59421 0.70951 -0.01035 +N 5.91666 -0.58377 -0.00652 +S 4.46488 -1.41773 -0.00048 +H -0.16379 0.14593 0.00402 +H 6.38695 1.44756 -0.01467 + +13 +-1324.32 +C 0.91810 -0.10063 0.02699 +C 2.43236 0.02686 -0.02160 +C 2.86194 1.45386 -0.03203 +N 3.04076 2.21389 1.02933 +C 3.43673 3.46712 0.59270 +N 3.57261 3.71708 -0.70848 +S 3.18415 2.29635 -1.49725 +H 0.62694 -1.15486 0.05511 +H 0.45198 0.35766 -0.85133 +H 0.50838 0.38905 0.91800 +H 2.81796 -0.50242 -0.90157 +H 2.86437 -0.46801 0.85606 +H 3.64055 4.25814 1.30384 + +11 +-1180.68 +C 2.82056 -1.06508 0.38229 +C 2.26208 0.12337 0.10901 +C 2.94747 1.37632 0.01215 +N 2.32357 2.52630 -0.26481 +S 3.49035 3.71937 -0.27987 +C 4.75346 2.62395 0.08433 +N 4.32685 1.38680 0.21752 +H 2.21599 -1.96361 0.43478 +H 3.88779 -1.16268 0.55803 +H 1.18880 0.15958 -0.05785 +H 5.78809 2.91680 0.19294 + +9 +-1018.6 +C 0.98587 -0.04350 -0.00080 +C 2.18586 0.01125 -0.00005 +C 3.60926 0.07283 0.00083 +N 4.20880 1.26232 0.00319 +S 5.85194 0.94246 0.00356 +C 5.61624 -0.75779 0.00055 +N 4.34552 -1.09849 -0.00075 +H -0.07783 -0.09093 -0.00145 +H 6.42939 -1.47188 -0.00022 + +13 +-1324.24 +C 0.97141 -0.11948 0.00053 +C 2.47856 0.08036 0.01623 +C 2.85488 1.52168 0.00030 +N 3.05875 2.18426 1.14351 +S 3.45077 3.75192 0.72110 +C 3.32088 3.43504 -0.95770 +N 2.99147 2.18729 -1.21408 +H 0.72936 -1.18687 0.00463 +H 0.52274 0.32844 -0.89264 +H 0.50253 0.33978 0.87739 +H 2.91866 -0.41640 -0.85654 +H 2.90188 -0.40791 0.90224 +H 3.49125 4.18051 -1.72121 + +11 +-1164.86 +C 2.86214 -1.25733 0.43313 +C 2.35617 -0.05955 0.11153 +C 3.08883 1.16216 0.04168 +N 2.55524 2.32970 -0.28006 +N 3.46158 3.36963 -0.28109 +C 4.66596 2.96161 0.04164 +S 4.78833 1.28882 0.36985 +H 2.21355 -2.12911 0.45698 +H 3.90473 -1.42653 0.67932 +H 1.29644 0.01523 -0.12108 +H 5.51193 3.63192 0.09504 + +9 +-1003.69 +C 0.87982 0.12973 -0.00001 +C 2.07869 0.05983 0.00024 +C 3.50157 -0.01977 0.00053 +N 4.25653 1.05904 0.00087 +N 5.60535 0.75223 0.00111 +C 5.80748 -0.54732 0.00093 +S 4.37933 -1.49525 0.00046 +H -0.18403 0.20034 -0.00023 +H 6.79748 -0.98171 0.00106 + +13 +-1308.21 +C 0.90588 -0.10740 0.02744 +C 2.42205 -0.00297 -0.02265 +C 2.87335 1.41927 -0.02599 +N 3.05855 2.14863 1.05604 +N 3.47660 3.43029 0.75809 +C 3.59190 3.61818 -0.53805 +S 3.20125 2.25168 -1.49594 +H 0.59876 -1.15777 0.05016 +H 0.44578 0.36189 -0.84871 +H 0.50433 0.38348 0.92059 +H 2.79869 -0.53362 -0.90501 +H 2.84710 -0.50885 0.85236 +H 3.90811 4.55974 -0.96349 + +15 +-1450.05 +C 0.69934 -0.05915 0.02330 +C 2.15864 -0.03184 0.34462 +C 3.00964 0.87681 -0.14667 +N 4.33925 0.86656 0.18801 +C 5.32982 1.70235 -0.21863 +N 5.05153 2.63886 -1.15020 +S 6.85443 1.59726 0.43478 +H 0.44150 -1.00836 -0.45538 +H 0.40824 0.75337 -0.64955 +H 0.11437 0.03313 0.94303 +H 2.51147 -0.80918 1.01889 +H 2.66248 1.65888 -0.81415 +H 4.64466 0.17639 0.86751 +H 4.30159 2.49135 -1.80836 +H 5.83101 3.19157 -1.48653 + +14 +-1556.22 +C 0.97784 0.01005 0.03546 +C 2.47490 0.03631 -0.02021 +C 3.17770 1.24154 -0.05329 +C 4.56269 1.20177 -0.11329 +N 5.28253 0.06003 -0.14551 +C 4.58284 -1.09392 -0.11686 +C 3.19896 -1.15733 -0.05674 +H 0.56305 1.01783 0.14351 +H 0.64102 -0.58179 0.89270 +H 0.57430 -0.42571 -0.88398 +H 2.66530 2.19763 -0.03241 +H 5.14697 2.11713 -0.13891 +H 5.18266 -1.99898 -0.14558 +H 2.69984 -2.12024 -0.03838 + +15 +-1446.62 +C 0.53098 -0.61279 -0.12380 +C 2.01435 -0.42855 -0.25868 +C 2.79610 -1.47891 -0.55734 +N 2.61125 0.81163 -0.14688 +C 2.14853 2.04902 0.15258 +N 0.89802 2.21555 0.61582 +S 3.13012 3.37809 -0.05483 +H -0.01657 0.10640 -0.74142 +H 0.21896 -0.51859 0.92093 +H 0.21548 -1.60923 -0.45663 +H 2.38145 -2.47506 -0.68165 +H 3.86999 -1.38729 -0.68578 +H 3.59573 0.84376 -0.39839 +H 0.49779 1.49292 1.19327 +H 0.65228 3.15930 0.89091 + +17 +-1589.87 +C 0.86243 -0.25531 -0.08994 +C 2.38843 -0.22637 -0.12380 +C 2.91600 -0.97043 -1.34695 +N 2.87138 1.15353 -0.13312 +C 2.97022 2.01039 0.90608 +N 2.86149 1.51657 2.15283 +S 3.18583 3.63540 0.65181 +H 0.47888 0.25135 0.80205 +H 0.49096 -1.28523 -0.07819 +H 0.43773 0.25143 -0.96351 +H 2.76930 -0.72638 0.77225 +H 2.57016 -0.50571 -2.27739 +H 2.58517 -2.01439 -1.34286 +H 4.01173 -0.96222 -1.36180 +H 2.88123 1.62326 -1.03235 +H 3.09721 0.55419 2.34088 +H 3.02028 2.16628 2.91414 + +17 +-1588.4 +C 2.78258 -0.98521 1.13151 +C 2.33797 -0.07651 -0.00629 +C 2.96125 1.31545 0.07692 +N 4.40363 1.28815 -0.09116 +C 5.12470 1.28331 -1.23151 +N 4.46807 1.34435 -2.40269 +S 6.78227 1.23135 -1.18852 +H 2.27332 -1.95156 1.06313 +H 2.54156 -0.54315 2.10339 +H 3.86044 -1.17092 1.09531 +H 1.24671 0.02267 0.03003 +H 2.58768 -0.55061 -0.96249 +H 2.75754 1.77001 1.05229 +H 2.52541 1.96500 -0.68904 +H 4.96449 1.22519 0.75112 +H 3.47449 1.19394 -2.47577 +H 5.01022 1.29436 -3.25642 + +15 +-1418.04 +C 0.96182 0.02966 -0.04440 +C 2.44518 0.06348 -0.21653 +C 3.22184 1.06327 0.22918 +S 4.94034 1.02783 -0.03204 +C 5.49726 -0.02249 1.28664 +O 5.23656 0.35193 -1.28155 +O 5.46228 2.35539 0.22937 +H 0.67254 -0.86297 0.51803 +H 0.47383 -0.00634 -1.02310 +H 0.58787 0.90750 0.49180 +H 2.88350 -0.77558 -0.75623 +H 2.82774 1.92632 0.74822 +H 5.20128 0.41571 2.24186 +H 6.58641 -0.08640 1.23090 +H 5.06311 -1.01663 1.16360 + +15 +-1416.87 +C 1.09604 0.10834 0.17324 +C 2.56461 0.02351 -0.08583 +C 3.20182 -1.10954 -0.42591 +S 3.49665 1.50216 0.06678 +C 4.11601 1.37392 1.72605 +O 4.64118 1.45477 -0.82508 +O 2.59347 2.63740 0.03647 +H 0.61487 0.76979 -0.55425 +H 0.90550 0.49699 1.17886 +H 0.61332 -0.87207 0.10032 +H 2.66469 -2.04607 -0.54011 +H 4.27069 -1.13252 -0.62519 +H 3.27437 1.31637 2.41897 +H 4.70680 2.26837 1.93613 +H 4.74795 0.48762 1.80731 + +17 +-1563.53 +C 0.98472 -0.01115 -0.04569 +C 2.50825 0.03811 -0.03414 +C 3.09269 -0.76919 -1.18768 +S 3.12784 1.73036 -0.01390 +C 2.57440 2.46662 -1.53618 +O 2.46679 2.43457 1.06959 +O 4.57699 1.67547 -0.06427 +H 0.56252 0.55769 0.78877 +H 0.63261 -1.04429 0.04449 +H 0.57351 0.40058 -0.97244 +H 2.86238 -0.39744 0.90850 +H 2.75985 -0.38793 -2.15797 +H 2.78376 -1.81773 -1.11863 +H 4.18699 -0.74383 -1.17632 +H 2.99671 1.91868 -2.37902 +H 2.93286 3.49860 -1.55626 +H 1.48450 2.45967 -1.56758 + +13 +-1249.26 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +S 5.42031 0.00555 -0.01224 +C 5.90701 -0.83447 1.46809 +O 5.63592 -0.79818 -1.19083 +O 5.63705 1.43074 0.07430 +H 0.60598 1.02086 0.01169 +H 0.60600 -0.52055 0.87826 +H 0.60598 -0.50032 -0.88993 +H 5.51973 -0.28790 2.32916 +H 6.99787 -0.85506 1.49906 +H 5.51540 -1.85239 1.44222 + +17 +-1563.63 +C 1.19398 -0.29235 -0.01599 +C 2.71196 -0.23860 0.02621 +C 3.22277 1.18206 -0.17471 +S 5.00721 1.25119 -0.11592 +C 5.34558 2.96462 -0.43687 +O 5.42561 0.96945 1.24359 +O 5.52712 0.48846 -1.23503 +H 0.84728 -1.32171 0.11749 +H 0.81495 0.07199 -0.97604 +H 0.75789 0.31909 0.78046 +H 3.11814 -0.89636 -0.75078 +H 3.06221 -0.63199 0.98738 +H 2.84736 1.84730 0.60881 +H 2.91610 1.56988 -1.15164 +H 4.94711 3.22454 -1.41917 +H 6.42780 3.10616 -0.42349 +H 4.87894 3.56885 0.34309 + +14 +-1296.14 +C 0.97770 0.02158 0.06056 +C 2.46768 0.05328 0.13658 +C 3.20619 1.13656 -0.15628 +S 4.92867 1.06352 -0.04773 +N 5.40517 2.64860 0.26185 +O 5.33629 0.33500 1.13261 +O 5.48879 0.76667 -1.34682 +H 0.65693 -0.75007 -0.64581 +H 0.55943 0.97887 -0.26633 +H 0.55938 -0.21593 1.04348 +H 2.95455 -0.86843 0.45276 +H 2.77118 2.07109 -0.47870 +H 6.05975 2.93338 -0.46979 +H 5.84421 2.67354 1.18483 + +14 +-1293.7 +C 1.02903 0.07351 -0.14154 +C 2.50019 -0.03869 0.08358 +C 3.13469 -1.19603 0.33710 +S 3.41902 1.44216 0.06427 +N 4.85455 1.09741 -0.75234 +O 2.76604 2.41954 -0.77803 +O 3.83991 1.77568 1.40663 +H 0.58260 0.76572 0.57963 +H 0.52546 -0.89252 -0.02855 +H 0.82116 0.44013 -1.15172 +H 2.59546 -2.13727 0.37481 +H 4.20504 -1.23596 0.51795 +H 5.63405 1.34825 -0.14138 +H 4.86634 1.63829 -1.61897 + +16 +-1677.24 +C 0.96165 0.03349 -0.00794 +N 2.40640 0.01623 -0.00066 +C 3.21730 1.11718 0.00408 +C 4.52241 0.67722 0.01059 +C 4.50289 -0.74591 0.00978 +C 5.68484 -1.64330 0.01527 +C 3.17249 -1.11932 0.00260 +H 0.60778 1.06764 0.00197 +H 0.60690 -0.49026 0.88261 +H 0.61667 -0.47006 -0.91404 +H 2.81100 2.11921 0.00246 +H 5.39901 1.31228 0.01541 +H 5.38563 -2.69631 0.02325 +H 6.30056 -1.45844 0.90156 +H 6.29885 -1.47117 -0.87471 +H 2.71496 -2.09996 -0.00042 + +16 +-1444.6 +C 0.99441 0.07016 -0.05905 +C 2.51805 0.02311 -0.02818 +C 3.06744 -0.83017 -1.16612 +S 3.22836 1.68351 -0.04854 +N 2.71488 2.30535 -1.51569 +O 2.59057 2.50061 0.95680 +O 4.66680 1.59852 -0.15238 +H 0.60120 0.65629 0.77784 +H 0.57487 -0.93861 0.01470 +H 0.62350 0.52262 -0.98451 +H 2.83950 -0.41066 0.92634 +H 2.79575 -0.42091 -2.14465 +H 2.67629 -1.85129 -1.10742 +H 4.15983 -0.88913 -1.12269 +H 3.52152 2.50747 -2.10947 +H 2.11541 3.11778 -1.35847 + +12 +-1130.81 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +S 5.41011 0.02434 0.04612 +N 5.93645 -0.70837 1.44778 +O 5.71011 -0.80518 -1.09023 +O 5.63228 1.44202 0.13972 +H 0.60598 1.02087 0.01168 +H 0.60598 -0.52054 0.87826 +H 0.60597 -0.50032 -0.88993 +H 6.18841 -0.00054 2.13786 +H 6.69977 -1.35234 1.24119 + +16 +-1443.74 +C 1.33618 -0.39624 0.06034 +C 2.80666 -0.09617 0.29833 +C 3.25141 1.14470 -0.46456 +S 4.98006 1.49956 -0.16499 +N 5.22255 2.83935 -1.14433 +O 5.15579 1.97566 1.18658 +O 5.80180 0.45810 -0.73424 +H 1.04089 -1.29982 0.60278 +H 1.13562 -0.55789 -1.00358 +H 0.70675 0.42933 0.40747 +H 3.40670 -0.95994 -0.01102 +H 2.98010 0.03984 1.37220 +H 2.67955 2.02294 -0.14842 +H 3.13116 0.99936 -1.54278 +H 5.90919 2.61925 -1.86882 +H 5.48169 3.64590 -0.57317 + +13 +-1228.95 +C 0.95352 -0.00864 0.07748 +C 2.44498 0.05522 0.09243 +C 3.14701 1.14795 -0.24967 +S 4.87407 1.10783 -0.21339 +O 5.16857 2.69048 -0.12251 +O 5.35319 0.56431 1.03785 +O 5.38983 0.65328 -1.48465 +H 0.62088 -0.79047 -0.61203 +H 0.50202 0.93801 -0.23577 +H 0.58088 -0.25007 1.07757 +H 2.96294 -0.85172 0.40212 +H 2.68086 2.06755 -0.57150 +H 5.92819 2.81007 0.48594 + +13 +-1227.48 +C 1.04622 0.02148 -0.24670 +C 2.48093 -0.05837 0.15644 +C 3.09214 -1.19529 0.53291 +S 3.39984 1.42409 0.13730 +O 4.43133 1.08629 -1.05625 +O 2.58288 2.52911 -0.31255 +O 4.22119 1.53198 1.32408 +H 0.49969 0.70297 0.41315 +H 0.55402 -0.95546 -0.19432 +H 0.95584 0.38343 -1.27584 +H 2.55790 -2.13966 0.56087 +H 4.13851 -1.21334 0.82588 +H 5.31656 1.39431 -0.77042 + +15 +-1377.21 +C 0.97610 0.00157 -0.03694 +C 2.50075 0.00589 -0.01230 +C 3.07363 -0.81804 -1.16058 +S 3.15176 1.68890 -0.02068 +O 2.59169 2.17698 -1.45341 +O 2.50044 2.47421 1.00250 +O 4.59059 1.65849 -0.15683 +H 0.56712 0.56368 0.80888 +H 0.59056 -1.02148 0.02513 +H 0.58713 0.45408 -0.95504 +H 2.84070 -0.42591 0.93667 +H 2.78711 -0.40632 -2.13385 +H 2.71471 -1.85141 -1.11226 +H 4.16728 -0.84313 -1.11991 +H 3.35067 2.52633 -1.96798 + +11 +-1057.9 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +S 5.41797 -0.00245 0.00433 +O 5.65021 -0.82486 1.36797 +O 5.66527 -0.78259 -1.17526 +O 5.65438 1.39994 0.22021 +H 0.60598 1.02086 0.01169 +H 0.60599 -0.52055 0.87826 +H 0.60597 -0.50032 -0.88993 +H 5.72378 -0.18236 2.10349 + +15 +-1376.59 +C 1.29248 -0.37160 -0.11362 +C 2.77252 -0.10730 0.10608 +C 3.14099 1.32496 -0.25639 +S 4.88195 1.63122 0.01329 +O 4.92105 3.15660 -0.51425 +O 5.16717 1.64274 1.42855 +O 5.66594 0.87497 -0.93620 +H 1.04985 -1.40727 0.14405 +H 1.01568 -0.20809 -1.16007 +H 0.67985 0.28633 0.51104 +H 3.35917 -0.80899 -0.49821 +H 3.02480 -0.30642 1.15409 +H 2.58688 2.03975 0.36031 +H 2.93566 1.52423 -1.31303 +H 5.61489 3.21666 -1.20615 + +17 +-1579.28 +C 2.50433 -0.30598 -1.70406 +C 2.78246 0.06948 -0.25544 +N 3.33549 1.42670 -0.12028 +C 2.33532 2.49286 -0.06973 +C 4.69979 1.66609 -0.08907 +N 5.07494 2.93285 0.23591 +S 5.93005 0.58542 -0.41732 +H 2.10688 -1.32416 -1.76016 +H 3.41233 -0.26050 -2.31269 +H 1.76993 0.36831 -2.15547 +H 3.46616 -0.66075 0.18808 +H 1.85642 0.01889 0.32935 +H 1.87557 2.48541 0.92276 +H 1.56637 2.30908 -0.82538 +H 2.76172 3.47900 -0.26471 +H 4.50555 3.46240 0.87877 +H 6.07380 3.07673 0.33353 + +17 +-1581.87 +C 1.52003 1.97095 0.09355 +C 1.82166 0.57816 -0.43110 +N 3.17969 0.15907 -0.11118 +C 3.60165 -0.46484 1.02661 +S 2.65146 -0.91820 2.32076 +N 4.93069 -0.75788 1.08577 +C 5.93573 -0.58545 0.06206 +H 0.50685 2.27209 -0.18996 +H 2.22283 2.70272 -0.31791 +H 1.59633 2.01434 1.18407 +H 1.73885 0.56956 -1.52321 +H 1.10152 -0.14518 -0.03702 +H 3.89470 0.49193 -0.73870 +H 5.20569 -1.24088 1.93437 +H 5.61540 -1.09358 -0.85127 +H 6.87429 -1.01628 0.41827 +H 6.06877 0.48120 -0.13533 + +20 +-1934.67 +C 0.97713 0.03617 0.17110 +C 2.49862 0.00918 0.00158 +C 2.98257 -1.33315 -0.56440 +C 2.69021 -1.47823 -2.05816 +N 3.24098 -0.36329 -2.83261 +C 2.69745 0.91655 -2.37169 +C 2.98982 1.15870 -0.89101 +H 0.65696 0.98532 0.61378 +H 0.65134 -0.76782 0.83919 +H 0.44914 -0.08422 -0.77900 +H 2.93499 0.13900 1.00071 +H 2.52765 -2.16561 -0.01585 +H 4.06636 -1.41146 -0.40687 +H 3.13520 -2.41068 -2.42360 +H 1.61202 -1.56118 -2.23886 +H 4.25454 -0.35156 -2.71625 +H 3.14838 1.72012 -2.96390 +H 1.62022 0.95646 -2.56897 +H 4.07417 1.26912 -0.75713 +H 2.53955 2.10728 -0.57480 + +16 +-1437.2 +C 1.34750 -0.24640 1.02670 +C 2.83524 -0.35920 0.74499 +N 3.30034 0.88953 0.12635 +S 4.95678 1.07099 -0.10728 +C 5.47623 1.72967 1.46232 +O 5.53417 -0.24200 -0.28813 +O 5.09889 2.10834 -1.10290 +H 0.97829 -1.16060 1.50179 +H 0.78390 -0.09156 0.10013 +H 1.13471 0.59739 1.69173 +H 3.01017 -1.19792 0.06414 +H 3.36973 -0.53881 1.68282 +H 2.79353 1.19309 -0.70774 +H 4.93297 2.65620 1.65565 +H 6.54752 1.93366 1.40067 +H 5.28547 0.99002 2.24125 + +13 +-1228.05 +C 2.92629 -1.34445 0.28683 +C 2.68046 -0.05143 -0.45359 +O 1.78292 -0.01639 -1.30437 +S 3.58662 1.50041 -0.19259 +C 2.84384 2.63914 -1.32899 +O 3.27540 1.91010 1.16412 +O 4.94955 1.23123 -0.61081 +H 3.82125 -1.24361 0.90599 +H 3.08280 -2.15222 -0.43198 +H 2.06935 -1.56330 0.92799 +H 2.97505 2.26446 -2.34577 +H 3.34906 3.60146 -1.22109 +H 1.78554 2.74762 -1.08452 + +15 +-1359.78 +C 1.03236 -0.09249 0.07863 +C 2.53664 0.07234 -0.09762 +O 2.93442 -0.56272 -1.32987 +S 3.03956 1.81935 0.08178 +C 2.75546 2.50038 -1.53331 +O 2.12508 2.48473 0.99247 +O 4.47017 1.87072 0.32189 +H 0.69938 0.25940 1.05956 +H 0.74753 -1.14480 -0.02660 +H 0.48399 0.46379 -0.68912 +H 3.05340 -0.45603 0.71087 +H 2.24977 -0.39718 -1.99945 +H 3.38915 1.98336 -2.25578 +H 3.01575 3.56072 -1.50474 +H 1.70071 2.38427 -1.78769 + +15 +-1368.25 +C 1.22504 -0.44097 -0.44104 +C 2.71610 -0.36080 -0.18320 +O 3.12550 0.99122 -0.31880 +S 4.70659 1.31264 -0.09688 +C 4.61705 3.06644 -0.36055 +O 5.03736 1.06667 1.29072 +O 5.45538 0.71596 -1.18205 +H 0.86648 -1.46935 -0.34213 +H 0.98784 -0.07923 -1.44703 +H 0.67713 0.19390 0.26312 +H 3.25300 -0.98490 -0.90534 +H 2.93867 -0.71459 0.82895 +H 4.24271 3.25346 -1.36868 +H 5.62308 3.47708 -0.25322 +H 3.95335 3.50260 0.38820 + +13 +-1264. +C 2.07622 -0.85116 1.20213 +C 2.36198 -0.24454 0.04198 +S 3.27471 1.23829 0.00959 +O 2.96892 1.91453 -1.23827 +O 3.10484 1.93416 1.27196 +C 4.91123 0.64112 -0.04504 +C 5.51057 0.38355 -1.21559 +H 1.49643 -1.76872 1.21810 +H 2.39116 -0.44374 2.15982 +H 2.03266 -0.63561 -0.91089 +H 5.41130 0.50373 0.90292 +H 5.01146 0.54316 -2.16800 +H 6.53429 0.02358 -1.24415 + +11 +-1088.85 +C 2.34181 -0.79828 -1.05267 +C 2.46032 -0.01431 0.02735 +S 3.14254 1.56012 -0.09590 +O 3.13976 2.10386 -1.43482 +O 2.95700 2.33788 1.10719 +C 4.90619 1.29041 0.05880 +C 6.09057 1.11001 0.16147 +H 1.90589 -1.78916 -0.97235 +H 2.66519 -0.47491 -2.03961 +H 2.13078 -0.33241 1.00661 +H 7.14145 0.96321 0.25035 + +15 +-1413.76 +C 1.12932 -0.29182 -0.01548 +C 2.63464 -0.13039 -0.10316 +S 3.12299 1.57870 0.06459 +O 2.60711 2.30365 -1.08101 +O 2.79350 1.99731 1.41452 +C 4.85611 1.46599 -0.04579 +C 5.46556 1.47851 -1.23854 +H 0.85356 -1.34577 -0.11617 +H 0.62632 0.27025 -0.80834 +H 0.74883 0.07090 0.94443 +H 2.99635 -0.48908 -1.07181 +H 3.12338 -0.69621 0.69640 +H 5.40503 1.40282 0.88387 +H 4.91146 1.56858 -2.16954 +H 6.54756 1.42484 -1.30685 + +13 +-1240.58 +C 0.97056 -0.05050 0.01058 +C 2.48074 0.06517 0.00179 +S 2.99205 1.76880 -0.00498 +O 2.79003 2.39895 -1.28771 +O 2.80514 2.40497 1.27634 +C 4.77833 1.71893 -0.01519 +C 5.98052 1.68699 -0.02194 +H 0.66818 -1.10196 0.01482 +H 0.53468 0.42832 -0.87228 +H 0.54465 0.43257 0.89599 +H 2.89574 -0.40909 -0.89218 +H 2.90581 -0.40481 0.89335 +H 7.04530 1.67569 -0.02797 + +17 +-1564.18 +C 1.06621 -0.07915 0.04283 +C 2.57348 0.07690 0.03207 +S 3.05799 1.79450 -0.00403 +O 2.63713 2.34896 -1.27634 +O 2.65084 2.39844 1.24993 +C 4.84027 1.69647 -0.01215 +C 5.47615 3.07169 -0.03941 +H 0.79356 -1.13858 0.06571 +H 0.61673 0.37020 -0.84843 +H 0.62560 0.40612 0.91956 +H 3.00110 -0.40401 -0.85257 +H 3.01017 -0.36893 0.93052 +H 5.13384 1.12215 -0.89572 +H 5.14371 1.15304 0.88744 +H 5.17251 3.62918 -0.93122 +H 6.56700 2.98639 -0.04481 +H 5.18368 3.65893 0.83689 + +10 +-996.47 +C 0.95459 -0.10465 0.21483 +C 2.21670 0.11789 -0.17655 +S 2.92791 1.68217 -0.03244 +O 2.13578 2.61127 0.74444 +O 4.37199 1.61119 0.01725 +C 2.72768 2.41849 -1.67188 +N 2.57988 2.85314 -2.74364 +H 0.51508 -1.09435 0.12839 +H 0.32738 0.67824 0.63615 +H 2.83604 -0.66977 -0.58406 + +18 +-1794.17 +C 0.99503 0.02650 0.12691 +C 2.33392 0.00751 0.03905 +C 3.13732 -1.26962 -0.01892 +C 4.13304 -1.23971 -1.18987 +N 4.99428 -0.04455 -1.17959 +C 4.16583 1.17260 -1.22256 +C 3.17091 1.26097 -0.05376 +H 0.44104 0.96005 0.15193 +H 0.41660 -0.89088 0.17725 +H 2.48662 -2.14583 -0.12059 +H 3.68520 -1.38334 0.92498 +H 4.77170 -2.12894 -1.14163 +H 3.59597 -1.29351 -2.14537 +H 5.52726 -0.04018 -0.30960 +H 4.82821 2.04503 -1.19732 +H 3.63056 1.21541 -2.17944 +H 3.72145 1.38627 0.88735 +H 2.54345 2.15102 -0.18012 + +12 +-1147.12 +C 0.98206 -0.05528 0.01020 +C 2.49055 0.08147 0.00199 +S 2.98011 1.79121 -0.00339 +O 2.73914 2.41606 -1.28478 +O 2.75303 2.42054 1.27746 +C 4.77985 1.73817 -0.01330 +N 5.94195 1.64623 -0.01951 +H 0.69462 -1.11099 0.01341 +H 0.53961 0.41787 -0.87244 +H 0.54896 0.42075 0.89590 +H 2.91207 -0.38680 -0.89211 +H 2.92159 -0.38388 0.89313 + +11 +-1069.99 +C 2.69448 -0.67095 -1.19132 +C 3.02312 -0.07755 -0.03588 +S 3.26552 1.63916 0.04985 +O 2.74217 2.29264 -1.13849 +O 2.90451 2.10982 1.37350 +C 5.02997 1.83359 -0.06287 +O 5.79741 0.97990 0.37438 +H 2.54715 -1.74580 -1.23582 +H 2.55725 -0.11347 -2.11447 +H 3.15579 -0.63505 0.88142 +H 5.37939 2.75525 -0.55222 + +13 +-1221.07 +C 1.10135 -0.27116 0.03713 +C 2.54846 0.16269 -0.08277 +S 2.71474 1.92940 0.07636 +O 2.10802 2.57433 -1.07229 +O 2.37775 2.32018 1.43252 +C 4.45558 2.21289 -0.07860 +O 5.22141 1.29857 -0.37050 +H 1.02120 -1.35835 -0.05574 +H 0.48767 0.18534 -0.74578 +H 0.68063 0.02158 1.00427 +H 2.95054 -0.12269 -1.05911 +H 3.14974 -0.29829 0.70684 +H 4.79443 3.24307 0.10581 + +15 +-1362.52 +C 1.11626 -0.13849 0.02266 +C 2.62051 0.03763 -0.02710 +S 3.08317 1.75992 0.04010 +O 2.61792 2.40351 -1.17315 +O 2.72086 2.27831 1.34827 +C 4.87964 1.68973 -0.01454 +O 5.50431 1.11485 1.14119 +H 0.85560 -1.20010 -0.02550 +H 0.63118 0.37097 -0.81607 +H 0.70171 0.27361 0.94823 +H 3.02290 -0.37394 -0.95736 +H 3.09183 -0.46449 0.82265 +H 5.23893 2.71713 -0.12387 +H 5.16961 1.11721 -0.89936 +H 5.11833 1.58286 1.90872 + +16 +-1435.8 +C 0.60030 0.06742 0.28088 +C 2.04306 -0.31553 0.01755 +S 3.09042 1.13246 -0.08104 +O 2.73810 1.87986 -1.26698 +O 3.17203 1.76034 1.21857 +N 4.58813 0.44190 -0.41525 +C 5.38950 -0.02472 0.71561 +H -0.02451 -0.82810 0.35053 +H 0.20704 0.69761 -0.52313 +H 0.50551 0.62463 1.21844 +H 2.12861 -0.85155 -0.93219 +H 2.41965 -0.94487 0.82862 +H 5.08375 0.98285 -1.12620 +H 4.81162 -0.68857 1.36343 +H 5.77315 0.82226 1.29044 +H 6.24545 -0.58785 0.33237 + +15 +-1365.48 +C 1.03745 -0.09617 0.05604 +C 2.54505 0.05441 0.03945 +S 3.02943 1.77115 -0.01434 +O 2.64973 2.32988 -1.29559 +O 2.66993 2.40420 1.23634 +O 4.63982 1.52580 -0.02041 +C 5.46482 2.67480 -0.06145 +H 0.76066 -1.15424 0.08943 +H 0.58740 0.34718 -0.83801 +H 0.60161 0.39926 0.92954 +H 2.96865 -0.43548 -0.84232 +H 2.98302 -0.38317 0.94156 +H 6.50945 2.35271 -0.05976 +H 5.29151 3.30258 0.81740 +H 5.27774 3.24844 -0.97386 + +18 +-1793.06 +C 0.96041 0.00815 -0.02448 +C 2.46196 -0.00174 -0.02405 +C 3.17118 1.14592 0.08147 +C 4.66098 1.20051 0.09598 +N 5.33422 -0.00730 -0.37794 +C 4.69292 -1.24789 0.04702 +C 3.16377 -1.32091 -0.11124 +H 0.56262 -1.01122 0.01894 +H 0.57775 0.47519 -0.93661 +H 0.56841 0.54841 0.84320 +H 2.65179 2.09774 0.16843 +H 4.97979 2.02923 -0.55006 +H 4.99734 1.45305 1.10715 +H 5.38441 0.02537 -1.39064 +H 4.95883 -1.45599 1.08855 +H 5.12850 -2.06506 -0.53726 +H 2.76825 -1.98448 0.66730 +H 2.91447 -1.77033 -1.07984 + +15 +-1634.78 +C -0.00593 0.02697 -1.34723 +C 0.03263 -1.11316 -0.31945 +C 1.26071 -0.65407 0.44972 +C 1.22631 0.69456 0.47870 +C -0.02460 1.12297 -0.27095 +C -1.23869 0.63159 0.50065 +C -1.20397 -0.71815 0.47124 +H 0.87837 0.06394 -1.99827 +H -0.90238 0.01790 -1.98249 +H 0.05471 -2.11271 -0.75044 +H 1.98335 -1.29577 0.92828 +H 1.91574 1.35110 0.98518 +H -0.05452 2.13992 -0.65909 +H -1.95142 1.25158 1.01951 +H -1.88357 -1.39585 0.96268 + +12 +-1240.32 +C 0.86560 -0.10744 -0.01043 +N 2.30380 -0.00888 0.08899 +S 3.09609 1.46234 -0.01869 +C 4.69188 0.70602 -0.01866 +O 5.76062 1.28828 -0.04423 +C 4.51674 -0.75603 0.00777 +C 3.21018 -1.03978 0.05056 +H 0.37452 0.86991 0.05503 +H 0.47531 -0.72722 0.80391 +H 0.57669 -0.56880 -0.96052 +H 5.34527 -1.43993 -0.01891 +H 2.80984 -2.04745 0.06081 + +15 +-1453.83 +C 1.09407 -0.01193 0.19793 +N 2.49117 -0.00706 -0.18521 +C 3.25039 1.22955 -0.19822 +C 4.61784 0.80443 -0.71729 +N 4.63416 -0.61601 -0.49187 +C 3.35225 -1.10055 -0.27101 +S 3.01818 -2.71640 -0.15621 +H 0.65568 -1.00766 0.10456 +H 0.55019 0.68233 -0.44974 +H 1.01454 0.31839 1.23783 +H 3.31526 1.60081 0.83078 +H 2.77054 1.97765 -0.83409 +H 4.70818 0.97370 -1.79493 +H 5.44828 1.28651 -0.19664 +H 5.40004 -1.24139 -0.70960 + +14 +-1289.5 +C 0.98259 0.03191 0.02100 +N 2.44924 -0.00792 0.05376 +C 3.09163 0.99393 0.96455 +C 4.25521 0.03590 1.28783 +S 3.15664 -1.29614 0.90471 +O 2.32961 -1.65409 2.03312 +O 3.72030 -2.23787 -0.02896 +H 0.60146 -0.81717 -0.55335 +H 0.66052 0.94905 -0.48161 +H 0.54390 0.02182 1.02261 +H 2.47336 1.25725 1.83135 +H 3.38060 1.91151 0.44466 +H 5.10608 0.09060 0.60287 +H 4.60151 0.04776 2.32361 + +13 +-1311.07 +C 0.99456 0.03660 -0.00840 +N 2.43877 -0.04226 -0.00143 +C 3.27214 1.06686 0.00408 +C 4.58514 0.80074 0.01108 +S 4.87659 -0.92165 0.01100 +C 3.12358 -1.24489 -0.00071 +N 2.70328 -2.45566 -0.00716 +H 0.64302 1.07416 0.00128 +H 0.58029 -0.46377 0.87324 +H 0.58998 -0.44474 -0.90496 +H 2.83122 2.05541 0.00232 +H 5.38243 1.52984 0.01609 +H 1.68454 -2.46535 -0.01422 + +12 +-1260.78 +C 1.00009 0.04357 -0.00803 +N 2.43898 -0.03240 0.00073 +C 3.25838 1.07371 0.00351 +C 4.56250 0.78194 0.00944 +S 4.83377 -0.93499 0.01118 +C 3.08940 -1.25758 0.00285 +O 2.59900 -2.37357 -0.00064 +H 0.65908 1.08265 0.00653 +H 0.61092 -0.48345 0.86844 +H 0.62415 -0.45477 -0.90687 +H 2.83555 2.07047 0.00105 +H 5.36860 1.50233 0.01258 + +14 +-1275.55 +C 1.04610 -0.00545 0.12260 +N 2.49839 0.02850 0.00118 +C 3.07015 1.08287 0.85980 +S 4.39085 -0.00622 1.32888 +O 4.54006 -0.08010 2.77104 +O 5.52788 0.06304 0.43139 +C 3.11135 -1.08864 0.74429 +H 0.64490 -0.86516 -0.42460 +H 0.61184 0.89466 -0.32536 +H 0.69802 -0.07040 1.16016 +H 2.47162 1.39044 1.72500 +H 3.41284 1.97035 0.32080 +H 3.48631 -1.90045 0.11502 +H 2.52675 -1.50861 1.57093 + +13 +-1296.8 +C 0.86503 -0.01969 -0.00709 +N 2.30424 0.01063 0.05202 +S 3.13715 1.46263 -0.00660 +C 4.66369 0.62583 -0.02338 +C 4.58013 -0.71076 -0.01148 +C 3.14667 -1.07668 0.01811 +N 2.82186 -2.32665 0.00852 +H 0.41910 0.98071 0.02880 +H 0.46458 -0.58661 0.84010 +H 0.52976 -0.50158 -0.93149 +H 5.59824 1.16984 -0.04455 +H 5.37642 -1.43191 -0.02197 +H 1.80516 -2.41598 0.03357 + +18 +-1799.95 +C 1.01250 0.03413 0.01761 +C 2.49750 -0.00101 -0.01941 +C 3.28225 -1.08606 -0.07605 +C 4.73321 -0.73766 -0.05835 +N 5.30346 -1.08711 1.23386 +C 4.70961 0.77423 -0.32099 +C 3.30739 1.25546 0.05614 +H 0.58492 -0.97250 -0.02969 +H 0.62387 0.60527 -0.83125 +H 0.66504 0.50574 0.94204 +H 2.92727 -2.10742 -0.10202 +H 5.27446 -1.25737 -0.85539 +H 4.78536 -0.60257 1.96592 +H 6.25577 -0.73117 1.28591 +H 4.88115 0.95755 -1.39063 +H 5.48984 1.32359 0.21751 +H 2.95636 2.01899 -0.64481 +H 3.28471 1.66433 1.07196 + +12 +-1246.17 +C 0.88114 -0.03170 -0.00389 +N 2.31904 0.02719 0.01144 +S 3.16018 1.49907 -0.02024 +C 4.66405 0.64474 -0.01881 +C 4.54293 -0.68633 -0.00388 +C 3.12192 -1.09482 0.00770 +O 2.77129 -2.26350 0.01080 +H 0.43719 0.96696 0.03105 +H 0.54294 -0.61382 0.85868 +H 0.55925 -0.54728 -0.91375 +H 5.61188 1.16678 -0.03002 +H 5.33645 -1.41324 -0.00197 + +14 +-1437.1 +C 2.82514 -1.26767 0.43060 +N 2.35965 0.01379 -0.05707 +C 3.13103 1.13345 -0.00706 +C 2.65933 2.42183 -0.17667 +C 3.67948 3.41269 -0.08175 +C 4.91286 2.85258 0.15319 +S 4.83081 1.15018 0.25405 +H 2.04252 -2.01851 0.28079 +H 3.04669 -1.22533 1.50212 +H 3.71169 -1.60889 -0.11381 +H 1.34974 0.12555 -0.04003 +H 1.61752 2.64754 -0.36433 +H 3.51545 4.47818 -0.18462 +H 5.86124 3.35899 0.26677 + +13 +-1296.74 +C 0.96956 -0.12730 0.02195 +N 2.42412 -0.08299 0.02568 +C 3.00012 1.06288 -0.01816 +S 2.26544 2.66997 -0.06101 +N 3.73764 3.45625 -0.21688 +C 4.75199 2.53913 -0.09010 +C 4.46298 1.23726 -0.01595 +H 0.64832 -1.17401 0.02235 +H 0.54957 0.33707 -0.87659 +H 0.54939 0.34046 0.91852 +H 3.89097 4.34736 0.25344 +H 5.76054 2.93791 -0.06153 +H 5.14720 0.41145 0.07100 + +14 +-1437.89 +C 2.94116 -1.18281 0.47906 +N 2.38743 0.08005 0.03804 +C 3.10480 1.22952 0.00808 +C 2.51143 2.45821 -0.18138 +S 3.64845 3.73815 -0.17677 +C 4.94637 2.64969 0.06894 +C 4.51657 1.34236 0.14783 +H 2.18341 -1.96662 0.38746 +H 3.24773 -1.13010 1.52848 +H 3.79763 -1.47798 -0.13531 +H 1.37094 0.12241 0.06760 +H 1.46314 2.67658 -0.32312 +H 5.95950 3.02022 0.14198 +H 5.19742 0.51581 0.29710 + +13 +-1318.6 +C 3.12941 -1.19737 0.41886 +N 2.58824 -0.03169 -0.24157 +C 3.17016 1.18887 -0.14946 +N 2.44463 2.29918 -0.24051 +S 3.43295 3.61893 -0.10195 +C 4.88152 2.73397 0.07789 +C 4.57675 1.38994 0.02816 +H 2.47138 -2.05442 0.24340 +H 3.19841 -1.04126 1.50052 +H 4.11762 -1.45849 0.02701 +H 1.57155 0.00550 -0.24122 +H 5.84089 3.21529 0.19880 +H 5.31829 0.60837 0.10382 + +13 +-1311.57 +C 2.84640 -1.28112 0.48409 +N 2.37758 -0.01345 -0.03591 +C 3.14520 1.11147 -0.00616 +C 2.70797 2.41406 -0.20147 +N 3.66134 3.41220 -0.13010 +C 4.82915 2.86108 0.10668 +S 4.84755 1.15636 0.26031 +H 2.07062 -2.04051 0.34250 +H 3.05669 -1.21337 1.55646 +H 3.74117 -1.62685 -0.04348 +H 1.36594 0.09282 -0.02959 +H 1.68075 2.69140 -0.40186 +H 5.73421 3.44561 0.20028 + +13 +-1310.14 +C 2.92584 -1.18637 0.47722 +N 2.37399 0.07651 0.03363 +C 3.10104 1.22473 0.01421 +C 2.53022 2.46412 -0.17523 +S 3.76152 3.65416 -0.13815 +N 5.01809 2.59755 0.11361 +C 4.51580 1.36461 0.16410 +H 2.17574 -1.97507 0.35952 +H 3.20565 -1.14046 1.53454 +H 3.80028 -1.47011 -0.11725 +H 1.35806 0.12223 0.06152 +H 1.49556 2.72849 -0.32893 +H 5.22323 0.56106 0.31689 + +13 +-1317.18 +C 2.90426 -1.11216 0.47039 +N 2.30626 0.12218 0.00831 +C 3.02287 1.26261 -0.00362 +C 2.47343 2.50683 -0.21917 +S 3.70597 3.70037 -0.16369 +C 4.85150 2.45954 0.13736 +N 4.37962 1.23369 0.20210 +H 2.19514 -1.93535 0.33452 +H 3.15176 -1.05235 1.53554 +H 3.80801 -1.35771 -0.09724 +H 1.29569 0.15747 0.07361 +H 1.44356 2.76981 -0.40568 +H 5.90277 2.67976 0.26686 + +13 +-1320.32 +C 2.99950 -1.28525 0.52438 +N 2.55922 -0.09186 -0.16077 +C 3.26205 1.06355 -0.08350 +N 2.66010 2.22738 -0.18182 +C 3.57594 3.25579 -0.09270 +C 4.88577 2.86968 0.07530 +S 4.97519 1.16180 0.12011 +H 2.26327 -2.08133 0.37397 +H 3.09047 -1.11331 1.60207 +H 3.95463 -1.64841 0.13162 +H 1.55593 0.06305 -0.12644 +H 3.22950 4.27941 -0.15860 +H 5.76549 3.48906 0.16724 + +13 +-1309.06 +C 0.90454 -0.00907 -0.00080 +N 2.35446 -0.11793 0.00553 +C 3.00405 0.98295 0.00659 +N 2.61623 2.30011 0.00310 +C 3.62766 3.22562 0.00674 +C 4.86030 2.70022 0.01314 +S 4.79487 0.94776 0.01476 +H 0.46997 -1.01352 -0.00957 +H 0.54485 0.51274 -0.89402 +H 0.53716 0.50088 0.89610 +H 1.64847 2.58018 -0.00111 +H 3.37901 4.27847 0.00445 +H 5.79014 3.25067 0.01703 + +16 +-1657.73 +C 0.98187 0.06094 0.01613 +C 2.46381 -0.02121 0.00316 +C 3.24064 -1.11982 -0.01252 +C 4.68724 -0.72371 -0.00543 +N 5.38452 -1.20175 -1.18161 +C 4.59451 0.77131 -0.00820 +C 3.30862 1.15264 0.00442 +H 0.52688 -0.93530 0.01160 +H 0.61765 0.59971 -0.86477 +H 0.63229 0.58508 0.91165 +H 2.88553 -2.13903 -0.00610 +H 5.18223 -1.07664 0.90521 +H 4.88166 -0.87399 -2.00511 +H 5.33323 -2.21696 -1.20482 +H 5.44809 1.43187 -0.01105 +H 2.94636 2.16946 0.00890 + +15 +-1438.39 +C 1.02961 -0.12177 0.16015 +N 2.48129 0.11520 0.22870 +C 3.33204 -0.99219 0.17148 +C 2.96499 -2.27962 0.16509 +C 2.97890 1.42725 0.21732 +N 4.28537 1.57347 0.59040 +S 2.16760 2.82586 -0.21003 +H 0.44790 0.77766 0.37238 +H 0.74038 -0.86152 0.91307 +H 0.77465 -0.47971 -0.84222 +H 4.39483 -0.77906 0.08806 +H 1.93724 -2.61424 0.21820 +H 3.72221 -3.05562 0.09625 +H 4.64749 0.94664 1.29618 +H 4.60989 2.53082 0.66446 + +16 +-1428.63 +C 0.93758 -0.03357 -0.04635 +N 2.39676 0.11475 -0.16955 +C 3.00009 -0.76496 -1.18366 +S 3.03908 1.67275 -0.00621 +C 2.49739 2.47312 -1.50414 +O 2.37272 2.32047 1.10315 +O 4.48175 1.57268 -0.05911 +H 0.55280 0.52771 0.80942 +H 0.68516 -1.08524 0.12510 +H 0.43349 0.30009 -0.95773 +H 2.71223 -1.80381 -0.99141 +H 4.09193 -0.72648 -1.14296 +H 2.66271 -0.49150 -2.18731 +H 2.91391 1.94876 -2.36550 +H 2.87168 3.49962 -1.48571 +H 1.40683 2.48330 -1.53500 + +16 +-1425.7 +C 1.46791 0.09615 0.97763 +N 2.91142 0.27991 0.91545 +C 3.24281 1.59931 0.33188 +S 5.00402 1.93732 0.04655 +C 5.70370 1.84936 1.67667 +O 5.55156 0.84160 -0.73438 +O 5.13310 3.30758 -0.41440 +H 1.24390 -0.88300 1.41192 +H 1.01377 0.13469 -0.01782 +H 1.00083 0.85433 1.61435 +H 3.31532 -0.43778 0.30554 +H 2.88372 2.40426 0.98259 +H 2.77176 1.70835 -0.65215 +H 5.21092 2.58802 2.31141 +H 6.76950 2.07472 1.60066 +H 5.56456 0.84193 2.07192 + +15 +-1418.13 +C 2.55734 -1.05346 0.39915 +N 2.45863 0.16505 -0.37060 +C 3.38441 1.17958 -0.38342 +S 3.09655 2.47749 -1.40294 +N 4.46094 0.98011 0.47275 +C 5.81726 1.27710 0.11816 +C 5.11882 2.03509 1.18723 +H 1.64803 -1.63768 0.24348 +H 2.66662 -0.80991 1.45883 +H 3.42733 -1.62117 0.06016 +H 1.67812 0.27914 -1.00690 +H 5.97401 1.73685 -0.84812 +H 6.51127 0.49441 0.39363 +H 5.31644 1.79225 2.22156 +H 4.78005 3.04215 0.98988 + +17 +-1567.61 +C 3.84751 -0.69231 1.38458 +N 3.68713 -0.20441 0.02919 +C 4.21860 0.97101 -0.42776 +S 3.27996 1.84808 -1.50381 +N 5.46781 1.33684 0.04061 +C 6.53795 0.35132 0.14105 +C 5.92661 2.72251 -0.01012 +H 3.02070 -1.37557 1.60074 +H 3.82589 0.14617 2.08718 +H 4.78719 -1.23862 1.48352 +H 2.77376 -0.37456 -0.37636 +H 6.19819 -0.65997 -0.08825 +H 6.95799 0.39006 1.14924 +H 7.31679 0.60393 -0.58588 +H 5.09822 3.41424 0.16496 +H 6.36804 2.91894 -0.99211 +H 6.67797 2.87987 0.76930 + +15 +-1440.94 +C 2.27604 -1.12053 -1.14490 +N 3.36616 -0.62003 -0.33065 +C 3.57771 0.69236 -0.00544 +S 2.64247 1.98437 -0.50922 +N 4.66130 0.96503 0.78854 +C 5.66760 0.13927 1.21640 +C 6.65378 0.58859 1.99654 +H 2.48100 -2.16696 -1.38395 +H 2.19392 -0.54471 -2.07001 +H 1.34529 -1.04958 -0.57576 +H 3.77872 -1.29607 0.29345 +H 4.73415 1.94913 1.03137 +H 5.66284 -0.89554 0.89074 +H 6.70296 1.61758 2.33687 +H 7.44839 -0.07842 2.31619 + +14 +-1282.03 +C 4.35991 -1.06708 0.59960 +N 3.59472 -0.18761 -0.29078 +S 3.48838 1.44271 0.16479 +O 2.60476 2.04849 -0.80782 +O 3.14101 1.44611 1.56961 +C 5.08086 2.10246 -0.01365 +C 5.73541 1.98914 -1.17720 +H 4.34299 -2.08017 0.18821 +H 3.91119 -1.10530 1.59472 +H 5.40163 -0.74620 0.66628 +H 2.65016 -0.52393 -0.48717 +H 5.50042 2.60736 0.84357 +H 5.29175 1.48836 -2.03390 +H 6.72884 2.40732 -1.29639 + +12 +-1110.11 +C 0.98295 -0.03473 0.12020 +N 2.40022 0.10576 -0.24075 +S 2.98230 1.67808 -0.14324 +O 2.74467 2.35843 -1.39020 +O 2.79404 2.24065 1.16798 +C 4.76149 1.62368 -0.18664 +C 5.96381 1.58095 -0.21686 +H 0.70078 -1.08815 0.03360 +H 0.35246 0.54064 -0.56343 +H 0.80878 0.28079 1.15213 +H 2.60033 -0.26841 -1.16950 +H 7.02700 1.55250 -0.23868 + +13 +-1360.84 +C 2.98285 -1.22804 0.53106 +O 2.33235 0.01105 0.28030 +C 3.08503 1.11851 0.19394 +C 2.58701 2.38617 -0.04420 +C 3.59280 3.39322 -0.08983 +C 4.84665 2.86782 0.11608 +S 4.79825 1.17981 0.36023 +H 2.21493 -2.00672 0.56749 +H 3.49258 -1.21906 1.50005 +H 3.67561 -1.48275 -0.27767 +H 1.52982 2.57358 -0.18012 +H 3.40431 4.44598 -0.26449 +H 5.79094 3.39477 0.13499 + +12 +-1236.01 +C 3.08878 -1.19280 0.53728 +O 2.38616 0.01500 0.27451 +C 3.09382 1.15041 0.19878 +C 2.58446 2.41257 -0.04745 +C 3.61543 3.39052 -0.05998 +N 4.85400 2.96219 0.15682 +S 4.79892 1.32039 0.38737 +H 2.35753 -2.00648 0.56356 +H 3.58370 -1.15787 1.51333 +H 3.80563 -1.41458 -0.26006 +H 1.53464 2.61086 -0.20739 +H 3.48099 4.45185 -0.23028 + +20 +-1916.86 +C 0.94019 0.84339 -0.41788 +C 2.27416 0.14136 -0.43557 +C 2.94144 -0.00858 0.92249 +C 3.58405 1.29613 1.40619 +N 4.19859 1.12098 2.71986 +C 2.44134 -0.99159 -1.42788 +C 3.15567 0.30915 -1.65572 +H 0.50273 0.91326 -1.42022 +H 1.03883 1.86151 -0.02946 +H 0.23282 0.29862 0.21655 +H 3.71034 -0.79152 0.87999 +H 2.19326 -0.35135 1.64910 +H 2.83876 2.09579 1.46389 +H 4.35283 1.62021 0.69672 +H 3.48102 0.88009 3.40239 +H 4.59614 2.00838 3.02496 +H 1.61522 -1.23719 -2.08624 +H 3.03774 -1.85284 -1.14638 +H 4.23274 0.31945 -1.52664 +H 2.81011 0.94355 -2.46472 + +13 +-1362.48 +C 3.02100 -1.15124 0.51798 +O 2.28746 0.04226 0.28036 +C 3.04642 1.15930 0.14876 +C 2.42080 2.36284 -0.08326 +S 3.53000 3.65751 -0.22141 +C 4.86019 2.61126 0.02941 +C 4.46441 1.30310 0.21433 +H 2.30436 -1.97355 0.60506 +H 3.57785 -1.09272 1.45935 +H 3.68941 -1.37832 -0.31948 +H 1.35933 2.54387 -0.17863 +H 5.86737 3.00534 0.02920 +H 5.17363 0.50457 0.38663 + +12 +-1239.84 +C 3.11165 -1.17159 0.52927 +O 2.35472 -0.00444 0.25326 +C 3.08899 1.12481 0.11689 +N 2.36002 2.20507 -0.14026 +S 3.37338 3.50827 -0.28292 +C 4.81932 2.63833 0.00012 +C 4.50097 1.31171 0.20848 +H 2.41528 -2.01110 0.61750 +H 3.64688 -1.08187 1.48083 +H 3.80418 -1.39832 -0.28863 +H 5.78642 3.11993 -0.00018 +H 5.23626 0.54656 0.40994 + +12 +-1234.45 +C 3.02421 -1.23643 0.55255 +O 2.36894 -0.00743 0.26800 +C 3.11838 1.10091 0.16915 +C 2.64934 2.37574 -0.10114 +N 3.58739 3.38907 -0.16177 +C 4.77471 2.87717 0.06429 +S 4.83062 1.19153 0.35529 +H 2.26107 -2.02027 0.59506 +H 3.52173 -1.20412 1.52768 +H 3.72990 -1.50274 -0.24151 +H 1.60579 2.61520 -0.26431 +H 5.67215 3.48182 0.06784 + +12 +-1234.36 +C 3.06384 -1.09861 0.52164 +O 2.31618 0.08627 0.28187 +C 3.06797 1.20707 0.14646 +C 2.45133 2.41597 -0.08890 +S 3.64970 3.63127 -0.21175 +N 4.94574 2.62192 0.03362 +C 4.48374 1.38510 0.20604 +H 2.35709 -1.92962 0.61271 +H 3.62285 -1.03023 1.46156 +H 3.73420 -1.31976 -0.31641 +H 1.39893 2.63465 -0.19033 +H 5.22412 0.61551 0.37762 + +12 +-1241.55 +C 3.03156 -1.06508 0.53600 +O 2.25022 0.09285 0.26783 +C 3.01238 1.20518 0.15334 +C 2.40714 2.41654 -0.10709 +S 3.58940 3.65376 -0.20279 +C 4.80226 2.48170 0.10853 +N 4.38770 1.24545 0.27668 +H 2.35145 -1.91870 0.61484 +H 3.56422 -0.97103 1.48891 +H 3.73179 -1.26809 -0.28196 +H 1.35551 2.62177 -0.24099 +H 5.84851 2.75258 0.16206 + +12 +-1241.26 +C 3.07942 -1.27457 0.53760 +O 2.42440 -0.04742 0.26200 +C 3.17328 1.05638 0.17200 +N 2.57981 2.20214 -0.08189 +C 3.51016 3.21995 -0.13684 +C 4.81686 2.84150 0.07690 +S 4.88454 1.15517 0.35625 +H 2.31860 -2.05973 0.57511 +H 3.57739 -1.24903 1.51260 +H 3.78564 -1.53552 -0.25766 +H 3.17578 4.23044 -0.33859 +H 5.70340 3.45742 0.08153 + +15 +-1349.59 +C 3.57324 2.10247 2.19456 +O 4.19823 1.03385 1.49387 +C 4.14686 1.21056 0.06730 +S 5.31164 2.37906 -0.65793 +C 6.84676 1.94224 0.12030 +O 5.43461 2.07362 -2.07131 +O 4.96046 3.72043 -0.22879 +H 3.55393 1.84522 3.25730 +H 2.54314 2.24342 1.85360 +H 4.14275 3.02750 2.08284 +H 3.13855 1.49072 -0.25688 +H 4.38586 0.24016 -0.37931 +H 6.76577 2.11836 1.19421 +H 7.63275 2.57174 -0.30183 +H 7.05931 0.89154 -0.08616 + +13 +-1213.4 +C 1.34021 -0.34473 0.00380 +O 2.69200 0.06899 0.04289 +S 2.97990 1.66937 -0.05055 +O 2.53733 2.12853 -1.35179 +O 2.48359 2.27973 1.16612 +C 4.71336 1.63880 0.01028 +C 5.42713 1.21272 -1.04112 +H 1.30727 -1.43323 0.09931 +H 0.88108 -0.06449 -0.94857 +H 0.77888 0.09504 0.83344 +H 5.17531 1.97693 0.92628 +H 4.95078 0.87957 -1.95973 +H 6.51133 1.19522 -1.00377 + +11 +-1036.5 +C 1.15005 -0.15753 0.00779 +O 2.51747 0.19677 0.01428 +S 2.85820 1.78142 -0.02374 +O 2.67264 2.35571 -1.33193 +O 2.64746 2.42302 1.24887 +C 4.63918 1.67216 -0.00353 +C 5.83940 1.59771 0.01008 +H 1.07111 -1.24742 0.03672 +H 0.66614 0.20476 -0.90408 +H 0.64485 0.25384 0.88670 +H 6.90231 1.53718 0.02198 + +15 +-1415.52 +C 3.94973 -1.21013 -0.41914 +S 2.77397 0.00653 0.10787 +O 1.80261 0.18523 -0.95305 +O 2.36783 -0.31499 1.46073 +C 3.77098 1.52175 0.23945 +C 3.84558 2.35451 -1.01092 +C 2.96614 2.78914 0.13189 +H 4.74588 -1.27651 0.32455 +H 4.35070 -0.91536 -1.39041 +H 3.43439 -2.16904 -0.50235 +H 4.60955 1.50119 0.91916 +H 3.35636 2.01472 -1.91738 +H 4.75217 2.92092 -1.19157 +H 3.28152 3.63984 0.72460 +H 1.89020 2.72352 0.00015 + +18 +-1796.01 +C 0.97850 0.00505 -0.02420 +C 2.50197 -0.00758 -0.00322 +C 3.07719 -1.27406 0.65168 +C 3.36232 -0.89175 2.11245 +N 4.54615 -1.54435 2.63980 +C 3.53262 0.58669 2.02583 +C 3.05594 1.07554 0.87445 +H 0.59707 -0.81392 -0.64290 +H 0.60227 0.94522 -0.44055 +H 0.55538 -0.10998 0.98065 +H 2.88468 0.09117 -1.02503 +H 4.00644 -1.54819 0.13147 +H 2.40956 -2.14002 0.57906 +H 2.50164 -1.12187 2.75075 +H 5.34203 -1.32421 2.04246 +H 4.42587 -2.55361 2.57852 +H 3.94265 1.18677 2.82648 +H 3.04048 2.12530 0.61371 + +14 +-1273.77 +C 1.18845 0.17198 0.14182 +S 2.89881 -0.12741 -0.21326 +O 3.40720 -1.03779 0.79304 +O 3.00870 -0.41288 -1.63064 +C 3.66001 1.52706 0.03456 +C 4.07178 1.78079 1.46077 +N 5.07447 1.70004 0.40229 +H 0.81346 0.93426 -0.54346 +H 1.09513 0.50311 1.17752 +H 0.64134 -0.76192 -0.00275 +H 3.21823 2.32818 -0.54171 +H 4.10257 0.96979 2.17877 +H 3.89882 2.76090 1.88741 +H 5.40681 2.62392 0.12444 + +13 +-1203.4 +C 1.12237 0.16608 0.01651 +S 2.86112 -0.13961 -0.13900 +O 3.26121 -0.95664 0.98960 +O 3.11079 -0.54948 -1.50597 +C 3.57574 1.51747 0.05111 +C 4.28642 1.76389 1.35091 +O 5.00564 1.44028 0.15174 +H 0.81398 0.86000 -0.76755 +H 0.92515 0.58608 1.00434 +H 0.59702 -0.78420 -0.09777 +H 3.15517 2.33097 -0.51740 +H 4.27553 1.01866 2.13647 +H 4.35968 2.78186 1.71165 + +15 +-1417.75 +C 3.69846 -0.94655 -1.58379 +S 2.98723 -0.38834 -0.05202 +O 1.54478 -0.43417 -0.21017 +O 3.62669 -1.11742 1.02871 +C 3.46192 1.33991 0.05016 +C 4.95711 1.47408 0.07967 +C 5.66859 2.19652 -0.79605 +H 4.78646 -0.91691 -1.51113 +H 3.34284 -0.30448 -2.39164 +H 3.36915 -1.97399 -1.75356 +H 3.02922 1.73455 0.97411 +H 3.00819 1.85585 -0.80116 +H 5.47866 0.95704 0.88608 +H 5.20138 2.74616 -1.60833 +H 6.75052 2.26229 -0.70960 + +13 +-1256.69 +C 1.10222 0.12422 -0.00080 +S 2.86852 -0.05112 0.00622 +O 3.22445 -0.65962 1.27509 +O 3.23293 -0.67541 -1.25241 +C 3.41430 1.65660 -0.00263 +C 4.88023 1.69584 0.00199 +C 6.08080 1.73756 0.00568 +H 0.80358 0.66027 -0.90353 +H 0.79755 0.67148 0.89314 +H 0.66005 -0.87430 0.00394 +H 3.00189 2.14046 0.88682 +H 3.00783 2.12928 -0.90077 +H 7.14710 1.76042 0.00903 + +14 +-1298.78 +C 3.43305 -0.74656 -1.55522 +S 2.99754 -0.07981 0.03178 +O 1.55518 -0.17221 0.15324 +O 3.85863 -0.70528 1.01895 +C 3.41790 1.59347 -0.14511 +C 4.69080 1.97725 -0.00547 +N 5.17757 3.25321 -0.13967 +H 4.50709 -0.63139 -1.71292 +H 2.86792 -0.22401 -2.32957 +H 3.17180 -1.80718 -1.55931 +H 2.61806 2.28113 -0.37728 +H 5.47474 1.25651 0.23233 +H 4.47816 3.98903 -0.05978 +H 6.00172 3.44253 0.43003 + +12 +-1161.78 +C 1.14634 0.06907 -0.00613 +S 2.91848 -0.03950 -0.02193 +O 3.31149 -0.64849 1.23402 +O 3.29048 -0.62349 -1.29600 +C 3.39714 1.66783 -0.00904 +C 4.85253 1.69808 -0.02061 +N 6.00711 1.80192 -0.02898 +H 0.81680 0.60767 -0.89653 +H 0.83173 0.58981 0.90016 +H 0.74242 -0.94553 -0.01286 +H 2.98979 2.12995 0.89346 +H 2.97516 2.14753 -0.89549 + +13 +-1228.25 +C 0.91089 -0.01301 -0.01794 +S 2.67125 -0.22434 0.14399 +O 2.95078 -0.54931 1.52928 +O 3.12005 -1.09862 -0.92265 +C 3.33616 1.38558 -0.16777 +C 2.97072 1.79223 -1.55145 +O 2.22846 2.74235 -1.78625 +H 0.67870 0.32873 -1.02696 +H 0.57352 0.70891 0.72663 +H 0.43973 -0.98189 0.15823 +H 4.42342 1.33705 -0.07449 +H 2.93137 2.08181 0.56922 +H 3.39888 1.19028 -2.37190 + +15 +-1362.13 +C 1.45233 -0.39667 1.04473 +S 3.21128 -0.26537 0.83917 +O 3.81326 -0.30133 2.15821 +O 3.60721 -1.21195 -0.18507 +C 3.41278 1.37233 0.18502 +C 4.87499 1.67169 -0.05964 +O 4.99110 2.99098 -0.58591 +H 0.97278 -0.26849 0.07239 +H 1.12017 0.37178 1.74535 +H 1.22896 -1.38853 1.44378 +H 2.98484 2.08248 0.89952 +H 2.84064 1.44281 -0.74540 +H 5.30896 0.97176 -0.78094 +H 5.45274 1.61707 0.86867 +H 5.93989 3.15450 -0.73429 + +14 +-1283.41 +C 1.14963 -0.04397 -0.63353 +S 2.52497 0.31163 0.43283 +O 2.04539 0.33680 1.79940 +O 3.63246 -0.53745 0.04591 +N 2.88079 1.91105 -0.08372 +C 2.74665 2.98800 0.90583 +C 4.10116 2.47838 0.51612 +H 1.47537 0.03235 -1.67252 +H 0.34479 0.66197 -0.42066 +H 0.81501 -1.06231 -0.42345 +H 2.33823 2.71483 1.86779 +H 2.39408 3.91023 0.46655 +H 4.68729 3.03434 -0.20046 +H 4.63257 1.82525 1.19458 + +14 +-1292.35 +C 1.84171 -1.88034 0.24651 +S 1.87964 -0.19650 -0.32716 +O 2.23191 0.64771 0.79418 +O 2.61799 -0.15017 -1.57030 +N 0.25215 0.08263 -0.62633 +C -0.26309 -0.21087 -1.90180 +C -1.52113 0.17807 -2.10592 +H 1.47895 -2.52312 -0.55753 +H 1.19414 -1.94255 1.12300 +H 2.86062 -2.16573 0.51743 +H -0.21929 0.70882 0.02576 +H 0.34785 -0.71743 -2.64361 +H -2.11660 0.68448 -1.35446 +H -1.99426 -0.00574 -3.06585 + +20 +-1927.48 +C 0.97080 0.00864 0.03335 +C 2.48823 0.03294 0.03143 +C 3.08227 1.12978 0.90086 +C 4.49845 0.62648 1.10842 +N 4.31248 -0.80939 1.33508 +C 5.50413 -1.58036 1.00971 +C 3.12693 -1.24344 0.57960 +H 0.59742 -0.81298 -0.58759 +H 0.56955 0.94571 -0.36799 +H 0.57116 -0.12354 1.04517 +H 2.83586 0.18196 -0.99960 +H 2.55437 1.20948 1.85973 +H 3.05755 2.10812 0.41031 +H 5.09533 0.82367 0.20843 +H 4.98090 1.11059 1.96237 +H 5.34840 -2.64005 1.23931 +H 6.35474 -1.24411 1.61157 +H 5.77560 -1.49406 -0.04822 +H 3.36237 -1.92861 -0.24452 +H 2.45381 -1.76973 1.26552 + +13 +-1220.93 +C 1.02415 -1.20849 -0.14141 +S 2.37118 -0.05255 -0.14455 +O 3.15224 -0.25297 1.05923 +O 2.98089 -0.06072 -1.45904 +O 1.46880 1.30324 0.02087 +C 2.06205 2.54038 0.05033 +C 1.35665 3.66330 0.18996 +H 0.36446 -0.98444 -0.98168 +H 0.48904 -1.12513 0.80621 +H 1.43877 -2.21281 -0.24951 +H 3.14103 2.52181 -0.04938 +H 0.27644 3.64170 0.28735 +H 1.85001 4.62960 0.20987 + +13 +-1312.73 +N 0.88821 0.13417 -0.12582 +C 2.23071 0.02916 -0.06079 +C 3.14174 1.06027 -0.03130 +C 4.48775 0.59083 0.04469 +C 4.56085 -0.78301 0.06995 +N 5.67641 -1.53621 0.14065 +S 3.00689 -1.49031 -0.00171 +H 0.42800 1.01139 0.09495 +H 0.32648 -0.68942 0.07092 +H 2.86434 2.10590 -0.06292 +H 5.35522 1.23683 0.08175 +H 5.60704 -2.53056 -0.05378 +H 6.58612 -1.13450 -0.05899 + +12 +-1239.32 +N 0.92423 0.09541 -0.03527 +C 2.26590 0.01756 -0.01328 +C 3.15898 1.06571 -0.00115 +C 4.51386 0.62190 0.01329 +C 4.60960 -0.74913 0.01441 +O 5.71427 -1.48559 0.02474 +S 3.07483 -1.48889 -0.00012 +H 0.42629 0.97650 0.01982 +H 0.35131 -0.73954 0.01560 +H 2.86022 2.10609 -0.00629 +H 5.37768 1.27388 0.02088 +H 5.39744 -2.40575 0.01910 + +12 +-1247.89 +N 0.94471 0.11345 -0.10056 +C 2.28920 0.03286 -0.05423 +C 3.18401 1.07987 -0.02515 +C 4.52703 0.62513 0.01702 +O 5.62261 1.40403 0.04768 +C 4.62983 -0.74262 0.02268 +S 3.08739 -1.48217 -0.02604 +H 0.46061 0.98139 0.10106 +H 0.39358 -0.72391 0.06139 +H 2.87957 2.11750 -0.03925 +H 5.36886 2.34249 0.02546 +H 5.52871 -1.34139 0.05029 + +13 +-1316. +N 0.87166 0.07974 0.11774 +C 2.22635 0.02521 0.08136 +C 3.10523 1.08548 -0.02854 +N 2.71506 2.38120 -0.07113 +C 4.46187 0.67448 -0.08484 +C 4.58313 -0.69506 0.00715 +S 3.06196 -1.46628 0.15595 +H 0.43562 0.87489 -0.33984 +H 0.37787 -0.78937 -0.05846 +H 3.39535 3.11688 0.09281 +H 1.80058 2.61530 0.30563 +H 5.31076 1.33797 -0.18051 +H 5.49042 -1.28246 -0.00275 + +12 +-1241.52 +N 0.97443 -0.02626 -0.00500 +C 2.31893 0.02963 -0.00265 +C 3.02864 1.21102 -0.00356 +O 2.55474 2.45505 -0.00581 +S 4.71247 0.92777 -0.00075 +C 4.49045 -0.76961 0.00188 +C 3.15579 -1.11522 0.00066 +H 0.42187 0.82809 -0.00020 +H 0.44219 -0.88825 0.00512 +H 3.34961 3.01528 -0.00639 +H 5.34562 -1.43099 0.00405 +H 2.80897 -2.14085 0.00201 + +13 +-1430.74 +C 1.02916 -0.01726 0.04954 +C 2.52394 0.04787 -0.00522 +C 3.18272 1.26069 -0.06917 +C 4.55744 1.20550 -0.13248 +N 5.25612 0.05699 -0.14084 +C 4.52282 -1.06382 -0.08305 +N 3.18342 -1.13034 -0.01639 +H 0.58685 0.96811 0.23009 +H 0.71250 -0.68182 0.86026 +H 0.63935 -0.40345 -0.89790 +H 2.65809 2.20699 -0.06813 +H 5.15326 2.11200 -0.18088 +H 5.06065 -2.00500 -0.09185 + +13 +-1319.77 +N 0.99053 0.00099 -0.07233 +C 2.34340 0.02821 -0.04271 +C 3.08295 1.18620 -0.08307 +S 4.76672 0.87245 0.00959 +C 4.50281 -0.82020 0.09297 +C 3.16511 -1.13289 0.04260 +N 2.68974 -2.39966 0.06305 +H 0.46400 0.85218 0.09952 +H 0.52038 -0.82035 0.29580 +H 2.72945 2.20427 -0.15330 +H 5.34510 -1.49210 0.16544 +H 1.76194 -2.56860 -0.31317 +H 3.31905 -3.17797 -0.10800 + +12 +-1246.53 +N 0.98411 -0.00697 -0.07506 +C 2.33491 0.00941 -0.03573 +C 3.07550 1.16856 -0.03045 +S 4.76209 0.85757 0.03768 +C 4.50371 -0.83711 0.05021 +C 3.16601 -1.14254 0.00274 +O 2.74853 -2.42116 -0.01898 +H 0.45936 0.85723 0.03864 +H 0.44248 -0.81920 0.20123 +H 2.72264 2.18953 -0.05722 +H 5.34009 -1.52049 0.08111 +H 1.79094 -2.43402 -0.17296 + +13 +-1318.79 +N 0.93768 0.11285 -0.11217 +C 2.28166 0.02140 -0.06099 +C 3.18576 1.06134 -0.01988 +C 4.52879 0.60439 0.02962 +N 5.59665 1.42200 0.07619 +C 4.61632 -0.76499 0.02599 +S 3.06992 -1.49713 -0.03897 +H 0.46881 0.98380 0.11231 +H 0.38327 -0.71900 0.06595 +H 2.88967 2.10122 -0.02778 +H 5.51319 2.42912 -0.01568 +H 6.54973 1.07766 0.01571 +H 5.50306 -1.38092 0.05792 + +12 +-1246.02 +N 1.01372 0.00097 -0.00982 +C 2.35701 0.03516 -0.00234 +C 3.08954 1.19638 0.00087 +S 4.77251 0.88056 0.01106 +C 4.52064 -0.81068 0.01081 +O 5.56942 -1.62861 0.01787 +C 3.17659 -1.12356 0.00283 +H 0.44282 0.84093 -0.00091 +H 0.48179 -0.86310 0.00056 +H 2.73377 2.21565 -0.00210 +H 5.22564 -2.53694 0.01670 +H 2.80193 -2.13778 0.00084 + +12 +-1245.87 +N 0.88810 0.06867 0.12410 +C 2.23629 0.01322 0.06838 +C 3.11207 1.07694 0.02327 +O 2.66995 2.35199 0.01918 +C 4.47430 0.68205 -0.02099 +C 4.59887 -0.69053 -0.01610 +S 3.07740 -1.47546 0.03913 +H 0.43878 0.95770 -0.07843 +H 0.34473 -0.75208 -0.11812 +H 3.42342 2.96510 0.01182 +H 5.32275 1.35202 -0.05663 +H 5.50787 -1.27522 -0.04380 + +15 +-1549. +C 1.02584 -0.02295 -0.00669 +N 2.46650 0.04521 0.00041 +C 3.23571 1.17052 0.00429 +C 4.53986 0.73516 0.01063 +C 4.45454 -0.67639 0.01003 +C 5.57059 -1.65164 0.01530 +N 3.18202 -1.09296 0.00345 +H 0.61313 0.98887 0.00098 +H 0.70166 -0.56462 0.88547 +H 0.71009 -0.54794 -0.91174 +H 2.80612 2.16158 0.00225 +H 5.43072 1.34669 0.01509 +H 5.20543 -2.68399 0.02321 +H 6.19762 -1.50752 0.90111 +H 6.19496 -1.51990 -0.87429 + +10 +-1179.66 +N 0.83090 0.25860 -0.00993 +C 1.98710 0.15587 -0.00495 +C 3.41169 0.05159 0.00119 +C 4.28537 1.12054 0.00426 +C 5.64990 0.70330 0.01036 +C 5.76842 -0.66887 0.01171 +S 4.24271 -1.44380 0.00565 +H 3.96593 2.15686 0.00226 +H 6.50009 1.37537 0.01359 +H 6.67689 -1.25645 0.01596 + +14 +-1440.98 +N 2.08829 -0.49651 -1.29967 +C 2.52775 -0.10905 0.03641 +C 3.01269 1.30643 0.03452 +C 2.27325 2.46302 -0.12419 +C 3.07754 3.63677 -0.06507 +C 4.40599 3.33946 0.13592 +S 4.67780 1.65567 0.25096 +H 1.86416 -1.48918 -1.29862 +H 2.87011 -0.38068 -1.94294 +H 3.30736 -0.79989 0.37709 +H 1.68669 -0.20402 0.73251 +H 1.20116 2.45884 -0.28387 +H 2.70006 4.64681 -0.16845 +H 5.23435 4.03041 0.21892 + +9 +-1050.2 +N 0.84716 0.16113 -0.00763 +C 2.00537 0.10914 -0.00347 +C 3.42700 0.06483 0.00162 +C 4.29061 1.14148 0.00379 +C 5.64106 0.68551 0.00897 +N 5.83208 -0.63095 0.01075 +S 4.34613 -1.37389 0.00609 +H 3.98546 2.17999 0.00183 +H 6.52379 1.31355 0.01158 + +13 +-1314.85 +N 1.92568 -0.45447 -1.21206 +C 2.59509 -0.13084 0.04422 +C 3.00275 1.30076 0.07155 +C 2.28451 2.44349 -0.22921 +C 3.09102 3.60028 -0.04373 +N 4.33778 3.40428 0.37508 +S 4.57621 1.77357 0.56121 +H 1.70384 -1.44831 -1.22240 +H 2.57791 -0.30229 -1.98077 +H 3.45644 -0.79621 0.16951 +H 1.90806 -0.32486 0.87524 +H 1.25548 2.44199 -0.56441 +H 2.77983 4.62355 -0.21193 + +10 +-1180.52 +N 0.86679 0.04135 -0.02577 +C 2.02713 0.03408 -0.01546 +C 3.45908 0.02363 -0.00273 +C 4.21834 1.17411 0.00450 +S 5.89780 0.83676 0.01931 +C 5.61518 -0.85141 0.01610 +C 4.26969 -1.15097 0.00399 +H 3.87630 2.20105 0.00188 +H 6.44875 -1.54120 0.02323 +H 3.88910 -2.16606 0.00018 + +14 +-1440.43 +N 2.12583 -0.47183 -1.34166 +C 2.46705 -0.08610 0.01924 +C 2.93217 1.33439 0.00211 +C 2.10206 2.43606 -0.10906 +S 2.95338 3.91872 -0.08642 +C 4.45301 3.11552 0.06907 +C 4.30421 1.74677 0.10396 +H 1.91581 -1.46687 -1.36441 +H 2.93894 -0.33361 -1.93925 +H 3.25115 -0.74523 0.40892 +H 1.59024 -0.19184 0.66764 +H 1.02554 2.43573 -0.21147 +H 5.37030 3.68430 0.12675 +H 5.14248 1.06676 0.19884 + +9 +-1049.76 +N 0.90465 -0.00923 -0.00077 +C 2.06507 0.03872 -0.00004 +C 3.50104 0.04100 0.00083 +N 4.12608 1.21808 0.00205 +S 5.76381 0.94637 0.00284 +C 5.65978 -0.76282 0.00154 +C 4.32829 -1.12310 0.00048 +H 6.54072 -1.38935 0.00161 +H 3.97248 -2.14527 -0.00047 + +13 +-1314.63 +N 2.81948 -0.69953 -1.33480 +C 2.38294 -0.04066 -0.10049 +C 2.88705 1.37313 -0.04832 +N 2.00458 2.36275 0.11894 +S 2.80636 3.81172 0.14981 +C 4.37285 3.15168 -0.02371 +C 4.26268 1.78164 -0.11636 +H 2.41836 -1.63458 -1.36391 +H 3.82890 -0.81845 -1.31695 +H 2.75660 -0.59699 0.76611 +H 1.28769 -0.06003 -0.05880 +H 5.25641 3.77304 -0.05004 +H 5.10386 1.11351 -0.23454 + +9 +-1052.74 +N 0.83319 0.25643 -0.00745 +C 1.98875 0.14463 -0.00339 +C 3.40544 0.02225 0.00154 +C 4.30323 1.06893 0.00332 +N 5.63969 0.71134 0.00820 +C 5.73540 -0.60026 0.01007 +S 4.25393 -1.46575 0.00619 +H 4.04262 2.12164 0.00121 +H 6.69045 -1.11044 0.01382 + +13 +-1315.35 +N 2.10791 -0.51187 -1.31573 +C 2.47563 -0.09308 0.03210 +C 2.99530 1.30131 0.01892 +C 2.29838 2.49025 -0.08423 +N 3.06044 3.64352 -0.04783 +C 4.32837 3.31570 0.06627 +S 4.67422 1.63844 0.14728 +H 1.82446 -1.49006 -1.29504 +H 2.93439 -0.46809 -1.91195 +H 3.21442 -0.79046 0.44195 +H 1.59132 -0.14846 0.67623 +H 1.22263 2.57051 -0.18938 +H 5.11396 4.05850 0.10852 + +15 +-1539.53 +C 0.85762 -0.09533 0.02456 +C 2.19908 -0.06353 0.00074 +C 2.93583 1.25092 -0.07667 +C 4.47289 1.19031 -0.01754 +N 5.11509 -0.13382 -0.04623 +C 4.34463 -1.15547 -0.01275 +N 2.98462 -1.18385 0.02856 +H 0.27532 0.81998 -0.00629 +H 0.30653 -1.02856 0.06972 +H 2.59150 1.90275 0.73560 +H 2.65116 1.75419 -1.00890 +H 4.81448 1.70712 0.88912 +H 4.87517 1.77170 -0.85793 +H 4.78519 -2.16560 -0.01651 +H 2.51382 -2.07932 0.05233 + +9 +-1051.63 +N 0.90123 0.00861 -0.00717 +C 2.06107 0.03224 -0.00400 +C 3.48626 0.06327 -0.00011 +C 4.23623 1.22039 0.00176 +S 5.89527 0.79141 0.00635 +N 5.64649 -0.85080 0.00593 +C 4.33487 -1.07766 0.00238 +H 3.91500 2.25286 0.00072 +H 4.01515 -2.11300 0.00167 + +13 +-1314.01 +N 2.05262 -0.39988 -1.30667 +C 2.55794 -0.05142 0.01417 +C 2.98250 1.37481 0.00053 +C 2.15767 2.46838 -0.20684 +S 3.08355 3.90337 -0.12079 +N 4.52966 3.15300 0.19120 +C 4.31908 1.84037 0.22347 +H 1.82127 -1.39174 -1.32587 +H 2.79239 -0.26626 -1.99582 +H 3.39562 -0.70763 0.27449 +H 1.77147 -0.20148 0.76153 +H 1.09618 2.48578 -0.40841 +H 5.18104 1.21435 0.41820 + +9 +-1052.57 +N 0.93715 -0.04386 -0.00573 +C 2.09808 -0.02336 -0.00208 +C 3.52997 0.04954 0.00227 +C 4.25175 1.22499 0.00075 +S 5.93160 0.86911 0.00729 +C 5.55736 -0.80658 0.01155 +N 4.27880 -1.11579 0.00846 +H 3.89020 2.24394 -0.00373 +H 6.33539 -1.55975 0.01650 + +13 +-1317.52 +N 2.28270 -0.45979 -1.37731 +C 2.36216 -0.00804 0.00903 +C 2.83914 1.40908 0.02212 +C 2.04974 2.54410 0.08098 +S 3.02986 3.94968 0.05706 +C 4.42014 2.95261 -0.04114 +N 4.20642 1.65561 -0.05157 +H 2.15731 -1.46907 -1.38555 +H 3.19389 -0.28714 -1.80571 +H 3.06242 -0.63876 0.56784 +H 1.37919 -0.09311 0.48459 +H 0.97218 2.60794 0.12670 +H 5.41562 3.37468 -0.09106 + +9 +-1050.62 +N 0.84105 0.26580 0.00533 +C 2.00017 0.18452 0.00176 +C 3.42792 0.05513 -0.00254 +N 4.23157 1.10218 -0.00848 +C 5.54845 0.68396 -0.01151 +C 5.73891 -0.68019 -0.00785 +S 4.22009 -1.47494 -0.00033 +H 6.33979 1.42471 -0.01646 +H 6.66889 -1.23113 -0.00918 + +13 +-1316.71 +N 2.52426 -0.72985 -1.33837 +C 2.43693 -0.07970 -0.02632 +C 2.96955 1.32725 -0.03249 +N 2.23420 2.40911 0.13560 +C 3.03512 3.53283 0.08087 +C 4.37878 3.29860 -0.10701 +S 4.66128 1.61257 -0.22349 +H 2.19398 -1.68883 -1.25437 +H 3.50263 -0.78049 -1.61752 +H 2.97907 -0.67833 0.71506 +H 1.38575 -0.06102 0.28262 +H 2.58099 4.51001 0.18760 +H 5.18306 4.01507 -0.17842 + +15 +-1439.22 +N 1.17117 0.11126 0.15519 +C 2.47835 0.05190 -0.20602 +S 3.18376 -1.43424 -0.45981 +N 3.11054 1.24848 -0.31519 +C 2.73650 2.58910 0.10199 +C 4.07395 3.04513 -0.49280 +C 4.51924 1.58016 -0.47994 +H 0.65130 0.97127 0.06684 +H 0.64603 -0.75407 0.16564 +H 2.64780 2.68612 1.18754 +H 1.85009 2.98707 -0.39668 +H 3.98829 3.47487 -1.49791 +H 4.66108 3.72158 0.13449 +H 4.96215 1.22488 -1.41371 +H 5.13016 1.28497 0.37807 + +15 +-1443.15 +N 2.99864 -1.22070 0.57762 +C 2.56732 -0.26891 -0.27632 +S 0.99488 -0.24046 -0.80421 +N 3.46164 0.67539 -0.66629 +C 4.80738 0.81620 -0.21447 +C 5.91270 -0.02209 -0.79519 +C 5.84214 1.44279 -1.10902 +H 3.98612 -1.37743 0.71528 +H 2.36642 -1.97399 0.81604 +H 3.08434 1.39272 -1.27760 +H 4.87267 1.06611 0.84231 +H 5.66692 -0.72129 -1.58623 +H 6.69706 -0.36055 -0.12870 +H 6.57640 2.09675 -0.65291 +H 5.55809 1.72860 -2.11510 + +15 +-1441.95 +N 1.83311 1.65122 0.55991 +C 2.40773 2.86817 0.52196 +S 1.52771 4.23303 0.85940 +N 3.72315 2.94226 0.23126 +C 4.62935 1.84490 -0.01343 +C 6.00294 2.40001 -0.20347 +C 6.68822 2.35056 -1.35380 +H 2.25335 0.84984 0.11526 +H 0.83249 1.61301 0.71330 +H 4.09815 3.88383 0.21098 +H 4.27886 1.29637 -0.89425 +H 4.60651 1.16605 0.84534 +H 6.47002 2.85528 0.66746 +H 6.27036 1.90164 -2.25001 +H 7.68890 2.76710 -1.42295 + +13 +-1282.99 +N 2.53418 -1.53073 0.81286 +C 2.29009 -0.60628 -0.13588 +S 1.03320 -0.79679 -1.20105 +N 3.11737 0.45617 -0.21820 +C 4.40244 0.60954 0.42845 +C 4.93815 1.94893 0.17682 +C 5.37537 3.04900 -0.02836 +H 2.98966 -1.26829 1.67432 +H 1.85261 -2.27696 0.89479 +H 2.92928 1.06611 -1.00572 +H 5.07114 -0.16254 0.03333 +H 4.28525 0.43829 1.50292 +H 5.76057 4.02589 -0.20994 + +15 +-1543.25 +C 0.97939 -0.10002 0.04048 +C 2.47006 0.01120 -0.04035 +C 3.12320 1.18334 -0.06824 +C 4.62529 1.24678 -0.15045 +N 5.32433 -0.05248 -0.21084 +C 4.57789 -1.09933 -0.17645 +N 3.21831 -1.13901 -0.09227 +H 0.49473 0.88188 0.03689 +H 0.68619 -0.61639 0.96043 +H 0.59283 -0.66673 -0.81302 +H 2.58869 2.12657 -0.03104 +H 5.00015 1.79420 0.72167 +H 4.90229 1.82320 -1.04025 +H 5.03393 -2.10183 -0.21712 +H 2.73236 -2.02632 -0.07665 + +14 +-1295.01 +N 3.52426 -1.04889 -0.54906 +S 2.65486 0.18783 0.18356 +O 1.55667 0.46407 -0.71197 +O 2.44903 -0.24294 1.54633 +C 3.76234 1.61526 0.24248 +C 3.86046 2.39517 -1.04152 +C 3.07892 2.95020 0.11982 +H 3.60026 -1.82905 0.10674 +H 3.04134 -1.32374 -1.40660 +H 4.63494 1.53079 0.87242 +H 3.30511 2.06240 -1.91172 +H 4.81197 2.85646 -1.28036 +H 3.50226 3.78529 0.66641 +H 1.99804 2.98751 0.03416 + +14 +-1296.13 +N 0.94541 0.30615 -0.14226 +S 2.55824 -0.16085 -0.05091 +O 2.66377 -0.88795 1.19365 +O 2.83643 -0.77472 -1.32894 +C 3.39769 1.43262 0.08436 +C 4.87672 1.20152 0.22577 +C 5.80490 1.74407 -0.57375 +H 0.55805 0.01982 -1.04384 +H 0.43262 -0.07505 0.65536 +H 3.00952 1.93224 0.97651 +H 3.15085 2.01240 -0.80954 +H 5.19626 0.55208 1.04042 +H 5.54263 2.39598 -1.40183 +H 6.86005 1.53538 -0.41913 + +12 +-1136.23 +N 1.04165 0.28052 0.00627 +S 2.70711 0.02096 0.00795 +O 2.96923 -0.61850 1.27680 +O 2.96982 -0.63142 -1.25495 +C 3.34390 1.70792 -0.00108 +C 4.81092 1.65895 -0.00029 +C 6.01178 1.62957 -0.00003 +H 0.63806 -0.11890 -0.84406 +H 0.63794 -0.11033 0.86072 +H 2.96261 2.20984 0.89344 +H 2.96278 2.20050 -0.89983 +H 7.07757 1.59524 0.00057 + +13 +-1219.74 +O 0.91571 0.13257 -0.12560 +C 2.36156 0.05296 -0.06886 +C 3.04742 1.04025 0.90794 +C 4.14822 0.02507 1.27875 +S 3.06658 -1.31067 0.87757 +O 2.21190 -1.68852 1.98478 +O 3.69599 -2.28081 0.00719 +H 0.61392 -0.79371 -0.18069 +H 2.78406 0.06511 -1.07991 +H 2.41438 1.32735 1.75697 +H 3.41811 1.95959 0.44440 +H 5.02844 0.05309 0.62839 +H 4.46721 0.04420 2.32371 + +13 +-1219.46 +O 0.93317 -0.01815 0.03863 +C 2.37499 0.00031 0.04153 +C 3.01738 1.09751 0.92799 +S 4.35518 0.00228 1.27754 +O 4.66919 -0.03944 2.68936 +O 5.36741 0.04438 0.24366 +C 3.05820 -1.12145 0.86262 +H 0.67802 -0.71872 -0.58886 +H 2.74279 0.04380 -0.99298 +H 2.44472 1.36674 1.82108 +H 3.31872 2.00490 0.39859 +H 3.39320 -1.98421 0.28145 +H 2.49673 -1.46342 1.73771 + +11 +-1245.03 +O 2.54483 -1.20474 0.04805 +C 2.10104 -0.06026 -0.00977 +C 2.86979 1.16552 0.00241 +C 2.39944 2.46281 -0.06119 +C 3.45470 3.42152 -0.02460 +C 4.69129 2.82252 0.06550 +S 4.57580 1.11661 0.10540 +H 1.00915 0.08752 -0.07889 +H 1.34915 2.72022 -0.13083 +H 3.31481 4.49527 -0.06239 +H 5.65993 3.30181 0.11007 + +17 +-1679.43 +C 0.97644 0.04977 -0.03009 +C 2.50401 -0.01579 0.00764 +C 3.02529 0.00726 1.43887 +C 3.04649 -1.22306 -0.80286 +N 3.46651 -0.68402 -2.13478 +C 3.44932 0.60078 -1.96049 +N 3.06738 1.08984 -0.75200 +H 0.59892 0.05151 -1.05900 +H 0.60984 0.96360 0.45087 +H 0.53391 -0.80711 0.48889 +H 4.12095 0.00300 1.46601 +H 2.67029 -0.86334 2.00056 +H 2.69343 0.90976 1.96456 +H 2.28924 -2.00211 -0.94019 +H 3.92370 -1.67749 -0.32751 +H 3.69426 1.34316 -2.73601 +H 2.59527 1.98576 -0.72681 + +15 +-1645.66 +C -1.48074 0.82775 0.52730 +C -1.16115 -0.41077 -0.26666 +C -0.23983 -1.41570 0.29748 +C 1.08083 -1.20635 0.45215 +C 1.67148 0.06602 0.08529 +C 0.90896 1.05776 -0.41039 +C -0.54191 0.92686 -0.64571 +H -2.47145 1.25380 0.41726 +H -1.07771 0.92466 1.52967 +H -1.92813 -0.80624 -0.92321 +H -0.66415 -2.37185 0.59139 +H 1.72679 -1.97209 0.86807 +H 2.73761 0.19920 0.23697 +H 1.37187 2.00631 -0.66700 +H -0.90682 1.40673 -1.54703 + +19 +-1936.61 +C -1.24653 -0.76807 -0.52753 +C -1.25007 0.76825 -0.52073 +C -0.00509 1.11186 0.31454 +C 1.25185 0.77044 -0.50458 +C 1.25493 -0.76602 -0.50595 +C -0.00266 -1.11370 0.30875 +C -0.01162 -0.00369 1.35906 +H -1.19803 -1.17534 -1.54226 +H -2.15604 -1.14857 -0.04902 +H -2.15936 1.14016 -0.03566 +H -1.20716 1.18446 -1.53201 +H -0.00849 2.12973 0.70856 +H 2.15372 1.14787 -0.01028 +H 1.21870 1.18292 -1.51772 +H 2.15698 -1.14074 -0.00957 +H 1.22688 -1.17682 -1.52008 +H -0.00487 -2.13371 0.69759 +H -0.91156 -0.00630 1.98290 +H 0.87888 -0.00428 1.99630 + +13 +-1369.09 +O 1.73128 -0.33207 -1.16488 +C 2.53711 -0.14686 -0.00802 +C 2.98066 1.27774 0.00541 +C 2.23498 2.41680 -0.23473 +C 3.00377 3.60939 -0.11522 +C 4.31282 3.34395 0.21860 +S 4.60572 1.66912 0.38937 +H 1.51659 -1.27824 -1.20283 +H 3.37872 -0.84464 -0.05635 +H 1.93613 -0.36764 0.87905 +H 1.18340 2.38672 -0.49644 +H 2.61747 4.60873 -0.26960 +H 5.11443 4.05429 0.37058 + +10 +-1113.93 +O 2.64055 -1.17548 0.08838 +C 2.14350 -0.05642 -0.00556 +C 2.85268 1.19480 0.01594 +C 2.37734 2.48720 -0.08269 +C 3.45934 3.41199 -0.01099 +N 4.67906 2.90183 0.13119 +S 4.55033 1.24582 0.18375 +H 1.04938 0.03835 -0.11876 +H 1.33692 2.76038 -0.19757 +H 3.37829 4.49079 -0.06173 + +12 +-1242.64 +O 1.67100 -0.30098 -1.10015 +C 2.59555 -0.13764 -0.03175 +C 2.95173 1.30139 0.03958 +C 2.23585 2.43189 -0.30732 +C 2.99664 3.60320 -0.03893 +N 4.20650 3.42904 0.48510 +S 4.46752 1.80076 0.66432 +H 1.48951 -1.25327 -1.16772 +H 3.46888 -0.76637 -0.23166 +H 2.11827 -0.46277 0.89794 +H 1.23990 2.41300 -0.73027 +H 2.67770 4.62176 -0.22106 + +11 +-1244.22 +O 2.65214 -1.18765 0.09230 +C 2.11547 -0.08755 0.00981 +C 2.85301 1.16535 -0.00198 +C 2.24547 2.40313 -0.09502 +S 3.37191 3.69247 -0.08477 +C 4.69017 2.61248 0.04442 +C 4.27786 1.29895 0.07876 +H 1.01791 0.00046 -0.06104 +H 1.18935 2.62559 -0.16942 +H 5.70290 2.99001 0.08901 +H 4.96187 0.46097 0.15836 + +13 +-1369.73 +O 2.29503 -0.59184 -1.32101 +C 2.33419 -0.07554 0.00207 +C 2.82818 1.33328 0.00917 +C 2.01895 2.45490 0.01626 +S 2.90643 3.91675 0.03336 +C 4.39297 3.07506 0.01373 +C 4.21240 1.71016 -0.00036 +H 1.95805 -1.50013 -1.25632 +H 2.99310 -0.71171 0.60299 +H 1.32610 -0.13405 0.42692 +H 0.93774 2.48811 0.00935 +H 5.32702 3.62007 0.00833 +H 5.03596 1.00594 -0.02364 + +10 +-1115.58 +O 2.65126 -1.11753 0.08470 +C 2.12230 -0.01027 0.01583 +C 2.86776 1.24167 -0.00671 +N 2.20072 2.39854 -0.08338 +S 3.28268 3.65244 -0.09215 +C 4.68509 2.68082 0.00692 +C 4.29788 1.35991 0.04714 +H 1.02541 0.09255 -0.03371 +H 5.67872 3.10550 0.02977 +H 4.98177 0.52315 0.11089 + +12 +-1244.3 +O 2.95389 -0.85495 -0.86644 +C 2.18251 0.03037 -0.05059 +C 2.80194 1.38683 0.08333 +N 2.08736 2.35458 0.66427 +S 2.98410 3.74833 0.69485 +C 4.36473 3.08934 -0.06565 +C 4.11700 1.76357 -0.34785 +H 2.44635 -1.68211 -0.92077 +H 2.08145 -0.42712 0.93973 +H 1.18693 0.11772 -0.50000 +H 5.24942 3.67715 -0.26114 +H 4.81962 1.09807 -0.83244 + +10 +-1118.32 +O 2.55263 -1.20102 0.06450 +C 2.11871 -0.05340 -0.00007 +C 2.90184 1.15465 0.00337 +C 2.46878 2.46257 -0.06668 +N 3.46170 3.42344 -0.04262 +C 4.63303 2.83109 0.04528 +S 4.61036 1.11719 0.10308 +H 1.02832 0.10536 -0.06836 +H 1.43565 2.78215 -0.13721 +H 5.56200 3.38585 0.07966 + +12 +-1243.51 +O 1.97239 -0.41038 -1.28230 +C 2.48865 -0.13806 0.01274 +C 2.96713 1.26671 0.00348 +C 2.25165 2.43061 -0.20087 +N 2.97332 3.60645 -0.12193 +C 4.23342 3.32046 0.11868 +S 4.61444 1.65709 0.28706 +H 1.72324 -1.34938 -1.29286 +H 3.28781 -0.85348 0.23066 +H 1.68708 -0.26784 0.74640 +H 1.18965 2.47549 -0.41225 +H 4.99182 4.08666 0.21068 + +10 +-1115.27 +O 2.70306 -1.12199 0.02748 +C 2.15582 -0.02513 -0.00437 +C 2.88210 1.22512 -0.00237 +C 2.29007 2.47426 -0.03776 +S 3.51599 3.67097 -0.02078 +N 4.78756 2.60919 0.03110 +C 4.30155 1.37076 0.03574 +H 1.05514 0.05520 -0.03680 +H 1.24403 2.74433 -0.07146 +H 5.01656 0.55628 0.06815 + +19 +-1785.12 +C 0.84611 0.08662 -0.37594 +C 2.29452 -0.00415 0.02882 +C 2.56419 0.03153 1.52215 +C 2.42826 1.43996 2.10994 +N 2.69041 1.43056 3.54770 +C 3.20301 -0.85436 -0.83839 +N 3.28155 0.60003 -0.87660 +H 0.72136 0.06834 -1.46479 +H 0.39252 1.01207 -0.00810 +H 0.28513 -0.75864 0.03689 +H 3.57182 -0.35054 1.73414 +H 1.86622 -0.65187 2.02302 +H 1.42562 1.84112 1.93076 +H 3.14009 2.11777 1.62651 +H 1.97837 0.87540 4.02114 +H 2.59559 2.37891 3.91031 +H 2.79347 -1.32797 -1.72260 +H 4.04206 -1.37310 -0.39018 +H 4.10373 0.92975 -0.36612 + +12 +-1242.45 +O 1.95470 -0.42800 -1.28691 +C 2.43855 -0.04871 -0.00579 +C 2.88702 1.36791 -0.00468 +C 2.06757 2.47499 -0.14233 +S 3.01827 3.89526 -0.07231 +N 4.46771 3.11795 0.13637 +C 4.24192 1.80737 0.13661 +H 1.70716 -1.36572 -1.22849 +H 3.26206 -0.71899 0.26340 +H 1.63289 -0.18942 0.72328 +H 0.99698 2.51431 -0.28386 +H 5.10591 1.16415 0.24937 + +10 +-1115.15 +O 2.72988 -1.16372 0.14332 +C 2.18672 -0.06889 0.02747 +C 2.88335 1.21167 0.01036 +C 2.24349 2.43221 -0.12184 +S 3.38675 3.71159 -0.09918 +C 4.64179 2.56018 0.08344 +N 4.26761 1.30151 0.12786 +H 1.09075 -0.00344 -0.07398 +H 1.18750 2.63610 -0.22828 +H 5.68040 2.85642 0.15747 + +12 +-1246.35 +O 1.43907 -0.36775 -0.90219 +C 2.54541 -0.07498 -0.04897 +C 2.90145 1.37543 -0.04637 +C 2.09879 2.42893 -0.44791 +S 2.92838 3.91621 -0.26160 +C 4.28424 3.05803 0.33946 +N 4.15905 1.75131 0.41348 +H 1.34017 -1.33445 -0.89401 +H 3.40275 -0.66476 -0.39051 +H 2.28597 -0.38995 0.96709 +H 1.09113 2.38563 -0.83708 +H 5.18869 3.56999 0.64076 + +10 +-1117.96 +O 2.45951 -1.16412 0.07698 +C 2.07939 0.00394 0.00128 +C 2.90937 1.18782 -0.00212 +N 2.40580 2.40361 -0.08742 +C 3.43581 3.32485 -0.06689 +C 4.70529 2.79791 0.03352 +S 4.61579 1.08572 0.10546 +H 0.99933 0.21802 -0.07356 +H 3.20392 4.38166 -0.12862 +H 5.65220 3.31752 0.06718 + +12 +-1245.87 +O 2.52046 -0.64210 -1.31300 +C 2.40635 -0.09541 -0.00152 +C 2.93401 1.30458 -0.01788 +N 2.19490 2.38305 0.16192 +C 2.98954 3.50950 0.09583 +C 4.33206 3.28122 -0.11045 +S 4.62010 1.59701 -0.22963 +H 2.03245 -1.48168 -1.30596 +H 2.96524 -0.72428 0.69838 +H 1.35019 -0.09724 0.28650 +H 2.53397 4.48592 0.20799 +H 5.13318 4.00090 -0.19373 + +9 +-893.41 +O 2.72090 -0.99800 -0.16046 +C 2.13542 0.06840 0.01190 +S 3.00712 1.58470 0.07881 +O 2.80470 2.33393 -1.13954 +O 2.95663 2.13011 1.41608 +C 4.75051 1.25378 -0.04997 +C 5.92961 1.03476 -0.13626 +H 1.04425 0.13174 0.13302 +H 6.97450 0.84344 -0.21276 + +13 +-1206.05 +O 2.98185 -0.82344 0.97825 +C 2.39215 0.04360 -0.00465 +S 2.95904 1.75931 -0.01743 +O 2.53392 2.34968 -1.27500 +O 2.56813 2.37490 1.23871 +C 4.68822 1.56349 -0.01140 +C 5.37648 1.51378 -1.16001 +H 2.45324 -1.63980 0.98032 +H 1.31072 0.07481 0.15790 +H 2.59663 -0.37315 -0.99536 +H 5.16531 1.48349 0.95524 +H 4.89344 1.60499 -2.12889 +H 6.45463 1.39518 -1.15024 + +11 +-1026.2 +O 0.95330 -0.17609 0.01196 +C 2.36800 0.06973 0.01770 +S 2.87571 1.80514 -0.01731 +O 2.72640 2.41941 -1.31645 +O 2.70597 2.47718 1.25034 +C 4.66875 1.72223 -0.00118 +C 5.86843 1.67095 0.00952 +H 0.82971 -1.14004 0.03267 +H 2.80101 -0.40837 -0.86539 +H 2.78672 -0.36800 0.92819 +H 6.93418 1.64703 0.01854 + +11 +-1143.89 +O 0.88684 0.00032 0.11684 +S 2.32261 0.00050 0.29928 +O 2.92348 -0.00016 1.61658 +C 3.03125 1.26126 -0.66281 +C 3.75941 0.72229 -1.65158 +C 3.75832 -0.72460 -1.65065 +C 3.03046 -1.26271 -0.66264 +H 2.87245 2.30345 -0.44665 +H 4.30354 1.29571 -2.39032 +H 4.30158 -1.29897 -2.38858 +H 2.87070 -2.30404 -0.44599 + +15 +-1541.09 +C 0.93972 -0.02536 -0.16871 +C 2.45690 -0.03156 -0.00041 +C 2.91783 1.25189 0.65472 +C 3.56858 1.22919 1.82151 +N 3.82521 0.03500 2.42302 +C 3.44988 -1.13618 1.83247 +N 2.82154 -1.27586 0.71950 +H 0.60474 -0.92934 -0.68939 +H 0.60671 0.84176 -0.74963 +H 0.43211 0.00023 0.80262 +H 2.91978 -0.08230 -0.99337 +H 2.71363 2.19091 0.15157 +H 3.91885 2.11936 2.33166 +H 4.32943 0.03255 3.29990 +H 3.74466 -2.02372 2.41630 + +13 +-1294.47 +O 1.05356 0.00587 0.33381 +S 2.49908 -0.00038 0.21089 +O 3.35807 -0.00572 1.38064 +C 2.97725 -1.35274 -0.86424 +C 3.44454 -0.67108 -2.11339 +C 3.45047 0.66810 -2.11161 +C 2.98922 1.35056 -0.86065 +H 2.10801 -1.98682 -1.04878 +H 3.78458 -1.91780 -0.39171 +H 3.75907 -1.25389 -2.97122 +H 3.77016 1.25038 -2.96789 +H 3.80152 1.90719 -0.38663 +H 2.12562 1.99281 -1.04350 + +13 +-1293.13 +O 0.95161 0.00606 -0.06516 +S 2.39344 0.03433 -0.20135 +O 3.04122 0.16247 -1.48965 +C 3.07939 -1.38072 0.65687 +C 3.37101 -0.89291 2.07175 +C 3.51600 0.60050 2.01221 +C 3.05315 1.19284 0.90320 +H 4.00336 -1.66233 0.14279 +H 2.37143 -2.21136 0.62881 +H 4.27949 -1.36480 2.45796 +H 2.54679 -1.14683 2.74784 +H 3.94354 1.15841 2.83766 +H 3.05150 2.24708 0.67973 + +15 +-1437.67 +O 0.96960 -0.09596 0.60028 +S 2.27122 0.01459 -0.02631 +O 2.43027 0.20604 -1.45310 +C 3.21327 1.26738 0.82927 +C 4.53693 0.59791 1.17883 +C 4.19001 -0.83587 1.57506 +C 3.27719 -1.37365 0.47823 +H 2.66188 1.54125 1.73356 +H 3.33950 2.14125 0.18741 +H 5.19504 0.58898 0.30144 +H 5.05449 1.12975 1.98262 +H 5.08454 -1.45540 1.68884 +H 3.65894 -0.83359 2.53455 +H 3.85657 -1.70070 -0.38992 +H 2.63761 -2.18606 0.82965 + +10 +-1020.97 +O 0.91970 -0.07585 0.06687 +S 2.35377 -0.07984 0.25537 +O 2.95794 -0.07653 1.56902 +C 3.03952 1.21019 -0.67462 +C 3.78395 0.75786 -1.68354 +C 3.72738 -0.69963 -1.60768 +N 3.03353 -1.24195 -0.66745 +H 2.84885 2.23761 -0.41646 +H 4.32847 1.31920 -2.42150 +H 4.28122 -1.28200 -2.35889 + +12 +-1166.55 +O 0.99415 -0.07513 0.37223 +S 2.42052 0.02039 0.16083 +O 3.35453 0.24968 1.24044 +C 2.98254 -1.33656 -0.85711 +C 3.45944 -0.63620 -2.08867 +C 3.34532 0.69252 -2.14052 +N 2.70810 1.23289 -0.99538 +H 2.14460 -2.00310 -1.07014 +H 3.79395 -1.85746 -0.34665 +H 3.92112 -1.19927 -2.89047 +H 3.69257 1.34620 -2.93068 +H 3.11570 2.08603 -0.60981 + +14 +-1308.09 +O 1.00638 -0.22629 0.40782 +S 2.33950 -0.02212 -0.10187 +O 2.63991 0.15694 -1.50282 +C 3.17622 1.22660 0.86453 +C 4.52413 0.60923 1.19172 +C 4.24345 -0.86047 1.48390 +N 3.32365 -1.32393 0.41912 +H 2.58899 1.39803 1.77160 +H 3.25997 2.14810 0.28568 +H 5.18575 0.68982 0.32019 +H 5.01204 1.11093 2.03220 +H 5.16611 -1.44728 1.46608 +H 3.75815 -0.98606 2.45726 +H 3.81218 -1.69387 -0.40040 + +11 +-1096.2 +O 0.96831 -0.03297 0.25546 +S 2.40975 0.05983 0.13653 +O 3.27052 0.24731 1.28762 +C 3.02245 -1.32464 -0.85576 +C 3.46656 -0.67669 -2.13274 +C 3.31250 0.64534 -2.13715 +O 2.77759 1.19344 -0.99636 +H 2.20599 -2.03083 -1.01856 +H 3.85695 -1.79344 -0.33049 +H 3.87083 -1.23979 -2.96297 +H 3.54870 1.35189 -2.91551 + +13 +-1239.32 +O 1.07145 -0.28599 0.30404 +S 2.42166 -0.03400 -0.14913 +O 2.75382 0.24115 -1.52940 +C 3.16369 1.21559 0.88805 +C 4.53385 0.65934 1.21533 +C 4.30110 -0.82723 1.41317 +O 3.39499 -1.23060 0.39164 +H 2.54966 1.31253 1.78827 +H 3.20262 2.16674 0.35378 +H 5.19838 0.81169 0.35603 +H 4.98881 1.13605 2.08765 +H 5.22902 -1.39886 1.32692 +H 3.84382 -1.03487 2.38604 + +10 +-1009.94 +O 0.88271 -0.04198 0.10021 +S 2.31212 0.04646 0.31053 +O 2.93519 -0.04199 1.61390 +C 3.01835 1.28089 -0.64739 +C 3.73042 0.68485 -1.61293 +N 3.77787 -0.69586 -1.67721 +C 3.06167 -1.18738 -0.70627 +H 2.88567 2.33182 -0.46709 +H 4.28281 1.24396 -2.36224 +H 2.92747 -2.26235 -0.52353 + +14 +-1297.16 +O 0.89903 0.00038 0.27065 +S 2.29001 0.05047 -0.13066 +O 2.69030 0.22064 -1.51372 +C 3.13765 1.25986 0.84885 +C 4.46221 0.58441 1.19113 +N 4.18104 -0.80562 1.59329 +C 3.21028 -1.32260 0.59491 +H 2.54284 1.45201 1.74643 +H 3.26751 2.17794 0.27295 +H 5.12454 0.58289 0.31648 +H 4.97522 1.11747 1.99734 +H 5.03356 -1.36513 1.57088 +H 3.73518 -1.83022 -0.21995 +H 2.50486 -2.00653 1.07207 + +19 +-1804.84 +C 1.01120 -0.01736 0.00943 +C 2.53019 -0.01770 0.05013 +C 3.10235 1.13974 0.85431 +C 4.50776 0.66414 1.19571 +N 5.46001 1.01789 0.13293 +C 4.33281 -0.85933 1.33605 +N 3.03734 -1.21030 0.73932 +H 0.63644 -0.86672 -0.57165 +H 0.63855 0.90114 -0.45565 +H 0.58028 -0.08247 1.01488 +H 2.92186 0.00821 -0.97486 +H 2.53346 1.29363 1.78090 +H 3.08750 2.08347 0.29838 +H 4.85265 1.11485 2.13209 +H 5.19255 0.55019 -0.73291 +H 6.38024 0.64891 0.37181 +H 5.15020 -1.41914 0.86833 +H 4.31316 -1.13712 2.39573 +H 3.13735 -1.98396 0.08387 + +13 +-1223.34 +O 0.91153 0.01367 0.19562 +S 2.31921 0.04242 -0.14141 +O 2.78992 0.17437 -1.50605 +C 3.12504 1.26543 0.84556 +C 4.42186 0.58238 1.24076 +O 4.11758 -0.76706 1.64165 +C 3.18608 -1.29575 0.66843 +H 2.49568 1.44679 1.72151 +H 3.27411 2.18612 0.28015 +H 5.12508 0.53925 0.40053 +H 4.91167 1.09738 2.07203 +H 3.74155 -1.86364 -0.08241 +H 2.46829 -1.93768 1.18267 + +12 +-1163.53 +O 0.98351 0.02577 -0.13989 +S 2.42669 0.02885 -0.16438 +O 3.18695 0.02591 -1.39214 +N 2.96719 -1.31842 0.71975 +C 3.39260 -0.87729 2.06661 +C 3.49241 0.62131 2.02611 +C 3.03208 1.22002 0.91959 +H 3.71051 -1.76755 0.18311 +H 4.36557 -1.31648 2.30433 +H 2.65466 -1.19218 2.80975 +H 3.90648 1.17173 2.86094 +H 3.00332 2.27191 0.69503 + +11 +-1094.86 +O 0.95561 0.10437 -0.21238 +S 2.39604 -0.01221 -0.14825 +O 3.22185 -0.08487 -1.33366 +O 2.77037 -1.26988 0.82295 +C 3.35524 -0.87559 2.05965 +C 3.49204 0.61137 2.03367 +C 3.02513 1.18705 0.92138 +H 4.33149 -1.35775 2.16097 +H 2.70447 -1.19485 2.87854 +H 3.93303 1.16122 2.85393 +H 3.01296 2.23387 0.67266 + +9 +-926.22 +O 1.06940 0.08907 -0.17950 +S 2.47780 -0.04106 0.07311 +O 3.18006 -0.64848 1.16957 +C 3.08512 -0.89393 -1.34328 +C 3.50044 -1.47459 -2.31083 +C 3.06517 1.62015 0.06225 +C 3.46678 2.75278 0.05315 +H 3.86570 -1.99372 -3.16606 +H 3.81987 3.75811 0.05042 + +8 +-825.76 +O 1.06165 0.06012 -0.17648 +S 2.47401 -0.02951 0.08600 +O 3.17137 -0.67337 1.16806 +C 3.08811 -0.87382 -1.33808 +C 3.50529 -1.45178 -2.30741 +C 3.06148 1.64500 0.07770 +N 3.45965 2.74041 0.05049 +H 3.87066 -1.97047 -3.16280 + +13 +-1227.74 +O 3.63261 -0.84576 -0.56245 +S 2.60311 0.17920 0.13706 +O 1.52018 0.42858 -0.78339 +O 2.40222 -0.30257 1.48238 +C 3.70686 1.60564 0.21360 +C 3.77106 2.43466 -1.04088 +C 3.00946 2.93853 0.15656 +H 3.50401 -1.72623 -0.14990 +H 4.59302 1.50545 0.82165 +H 3.20297 2.12562 -1.91194 +H 4.71369 2.91206 -1.28238 +H 3.43738 3.75707 0.72381 +H 1.92692 2.97084 0.09042 + +13 +-1229.27 +O 1.02905 0.35359 -0.03092 +S 2.56656 -0.11370 -0.20314 +O 2.84471 -1.08266 0.83273 +O 2.70985 -0.41947 -1.60914 +C 3.35109 1.46160 0.18562 +C 4.84517 1.30441 0.11994 +C 5.65109 2.05752 -0.64048 +H 0.55203 0.11210 -0.85453 +H 3.04616 1.73760 1.19906 +H 2.97796 2.20067 -0.52933 +H 5.28449 0.52728 0.74518 +H 5.26935 2.84645 -1.28174 +H 6.72529 1.89289 -0.64103 + +11 +-1069.38 +O 1.13899 0.31810 -0.06465 +S 2.72480 0.00538 0.00017 +O 2.98097 -0.62807 1.27372 +O 3.02287 -0.64154 -1.25948 +C 3.31419 1.70618 0.00000 +C 4.75819 1.70618 0.00000 +C 5.94835 1.70618 0.00000 +H 0.75699 -0.23728 -0.77895 +H 2.90755 2.19057 0.89196 +H 2.91087 2.18954 -0.89416 +H 7.01483 1.69882 0.00174 + +13 +-1308.31 +S 1.46037 0.04642 1.39782 +C 2.67729 0.00923 0.28899 +N 3.26465 -1.13604 -0.24780 +C 4.29193 -0.80730 -1.19849 +C 5.53643 -0.06033 -0.82391 +C 4.32221 0.72685 -1.21611 +N 3.30902 1.11821 -0.27342 +H 2.98178 -2.07100 0.01204 +H 4.23406 -1.32142 -2.14973 +H 5.83858 -0.05428 0.21681 +H 6.36757 -0.08477 -1.51867 +H 4.28465 1.22091 -2.17874 +H 3.06412 2.06853 -0.03543 + +13 +-1294.03 +S 1.63648 0.32912 1.09118 +C 2.90193 -0.00884 0.08555 +N 3.09919 -1.23395 -0.54058 +C 4.41912 -1.33297 -1.10876 +C 4.96992 0.05443 -0.92417 +C 4.29987 1.24077 -1.53507 +N 3.98409 0.83263 -0.20205 +H 2.49208 -2.01994 -0.34466 +H 4.98990 -2.07653 -0.54593 +H 4.34203 -1.62291 -2.15964 +H 5.96492 0.11568 -0.51241 +H 4.83040 2.18135 -1.57958 +H 3.50470 1.10440 -2.25586 + +17 +-1676.62 +C 0.91033 -0.05697 0.29553 +C 2.40027 -0.05149 -0.02762 +C 2.82022 1.26715 -0.67553 +C 4.01689 1.19423 -1.61684 +N 4.61915 -0.12118 -1.83046 +C 3.92451 -1.14669 -1.51296 +N 2.70524 -1.15899 -0.90879 +H 0.64740 0.77781 0.95487 +H 0.62141 -0.98939 0.79425 +H 0.30627 0.02515 -0.61553 +H 2.96289 -0.18575 0.90540 +H 3.02822 1.99340 0.11886 +H 1.97419 1.70027 -1.23152 +H 4.79593 1.87089 -1.25374 +H 3.71803 1.58784 -2.59791 +H 4.31230 -2.15761 -1.71157 +H 2.41599 -2.06481 -0.55115 + +13 +-1323.8 +S 0.84368 -0.03290 0.01016 +C 2.50560 -0.02237 0.00290 +N 3.20178 1.14477 -0.00334 +C 4.64408 1.24947 -0.03373 +C 5.29586 -0.09125 -0.01093 +C 4.59095 -1.22501 0.00601 +N 3.22671 -1.17824 0.00661 +H 2.65146 1.99371 -0.00780 +H 4.95027 1.84209 0.83353 +H 4.91719 1.79485 -0.94205 +H 6.37913 -0.12545 -0.01192 +H 5.05162 -2.20707 0.01864 +H 2.69661 -2.04271 0.01607 + +15 +-1462.95 +S 1.44689 0.06171 1.20168 +C 2.77094 0.01577 0.20415 +N 3.31359 -1.16320 -0.19549 +C 4.35960 -1.26993 -1.18876 +C 5.28093 -0.06523 -1.14152 +C 4.42218 1.18324 -1.21935 +N 3.37138 1.15446 -0.22588 +H 2.81730 -1.99770 0.09359 +H 4.91214 -2.19452 -0.99785 +H 3.87384 -1.35551 -2.16730 +H 5.84234 -0.06778 -0.19951 +H 6.00431 -0.09389 -1.96210 +H 5.02141 2.08302 -1.04974 +H 3.94236 1.27031 -2.20071 +H 2.91791 2.02022 0.04109 + +15 +-1553.8 +C 0.96859 -0.02062 -0.00771 +C 2.44891 0.06131 -0.00051 +C 3.29504 1.15454 0.00264 +C 4.61285 0.66053 0.00850 +N 5.73364 1.38649 0.01229 +C 4.56041 -0.70704 0.00915 +N 3.23659 -1.06704 0.00344 +H 0.52012 0.97790 0.00114 +H 0.60884 -0.56169 0.87321 +H 0.61692 -0.54251 -0.90334 +H 2.98545 2.19079 0.00036 +H 5.72686 2.40028 0.02703 +H 6.65598 0.96624 0.03172 +H 5.33636 -1.45886 0.01256 +H 2.89367 -2.01842 0.00201 + +16 +-1684.45 +C 0.92968 -0.08914 -0.00229 +C 2.41027 0.03373 -0.00290 +C 3.23479 1.14788 -0.00055 +C 2.81486 2.57401 0.00355 +C 4.57386 0.66679 -0.00306 +C 4.52727 -0.70701 -0.00678 +N 3.21183 -1.08322 -0.00671 +H 0.44734 0.89299 0.01049 +H 0.59157 -0.64256 0.87967 +H 0.58940 -0.62081 -0.89668 +H 3.68162 3.24267 0.00939 +H 2.21235 2.79299 0.89090 +H 2.21886 2.79980 -0.88650 +H 5.47655 1.26449 -0.00227 +H 5.31564 -1.44753 -0.00952 +H 2.88007 -2.03798 -0.00912 + +15 +-1553.26 +C 0.88775 -0.04049 -0.00658 +C 2.37239 -0.00339 -0.00613 +C 3.19667 1.10412 -0.01667 +N 2.92280 2.41709 -0.03210 +N 4.49575 0.67310 -0.01480 +C 4.52984 -0.69553 -0.00248 +C 3.22885 -1.14415 0.00278 +H 0.45361 0.96379 0.00839 +H 0.52097 -0.57881 0.87339 +H 0.52116 -0.55329 -0.90171 +H 3.62684 3.14287 0.04931 +H 1.96758 2.75555 0.03593 +H 5.30287 1.27825 -0.02618 +H 5.47081 -1.22834 -0.00083 +H 2.92128 -2.18197 0.01029 + +15 +-1547.55 +C 0.99381 0.06973 -0.00471 +N 2.43506 -0.02133 -0.00495 +N 3.16212 1.11262 -0.00749 +C 4.42473 0.68425 -0.00772 +C 4.51119 -0.71744 -0.00538 +C 3.20324 -1.15909 -0.00408 +C 2.66548 -2.54120 -0.00198 +H 0.69215 1.12034 0.00013 +H 0.61652 -0.42666 0.89296 +H 0.61711 -0.41871 -0.90719 +H 5.22665 1.41048 -0.00963 +H 5.40451 -1.32621 -0.00549 +H 1.57241 -2.57049 0.01758 +H 3.02956 -3.08639 0.87467 +H 2.99797 -3.07577 -0.89801 + +15 +-1517.5 +C 1.01824 0.01767 -0.08418 +C 2.51020 0.02332 -0.04611 +C 3.35270 -0.72527 -1.06842 +C 2.71890 -1.51089 -2.09385 +N 2.21606 -2.17433 -2.90234 +N 3.23254 0.74096 -1.08785 +C 4.43391 1.41955 -0.61274 +H 0.62550 0.80028 0.57314 +H 0.63622 -0.94416 0.27249 +H 0.61974 0.19523 -1.08872 +H 2.88016 0.06010 0.97287 +H 4.29426 -1.13457 -0.71625 +H 4.19769 2.46645 -0.39656 +H 5.20009 1.40815 -1.39515 +H 4.87173 0.98296 0.29312 + +19 +-1780.77 +C 0.99184 0.10495 -0.13751 +C 2.47759 0.05311 -0.04031 +C 3.32730 -0.82382 -0.94730 +C 2.74742 -1.69811 -2.01514 +N 3.74751 -1.84737 -3.06898 +N 3.27613 0.63326 -1.11671 +C 4.48619 1.30268 -0.64897 +H 0.61131 0.96120 0.42880 +H 0.55507 -0.80288 0.28989 +H 0.63597 0.20672 -1.16749 +H 2.81318 0.17973 0.98375 +H 4.22079 -1.26358 -0.51419 +H 1.83377 -1.27738 -2.44671 +H 2.50354 -2.68023 -1.59847 +H 3.98139 -0.90869 -3.39905 +H 3.32064 -2.32165 -3.86194 +H 4.25523 2.34351 -0.39970 +H 5.23312 1.31107 -1.44951 +H 4.94601 0.84176 0.23384 + +17 +-1777.55 +C 0.65336 -0.09561 0.16360 +C 2.05224 0.38392 -0.09336 +C 0.89199 1.34735 -0.22040 +C 0.71560 2.46694 0.78591 +C 0.31132 3.65179 -0.04503 +C 0.18400 3.32860 -1.34010 +C 0.48323 1.87556 -1.58090 +H 0.37595 -0.31949 1.18749 +H 0.20379 -0.75800 -0.56758 +H 2.54633 0.04720 -0.99790 +H 2.71852 0.48521 0.75616 +H 1.64619 2.67872 1.32190 +H -0.07220 2.23027 1.50875 +H 0.14818 4.63869 0.36479 +H -0.09647 4.01678 -2.12540 +H -0.41205 1.36566 -1.95165 +H 1.28919 1.76995 -2.31390 + +17 +-1653.88 +C 1.12620 0.20900 -0.01410 +C 2.63603 -0.03889 0.00691 +C 3.00260 -1.26587 -0.82256 +C 3.47141 -0.59477 -2.07162 +N 3.68985 0.67393 -1.97221 +N 3.43433 0.98503 -0.67763 +C 3.13232 2.36651 -0.34511 +H 0.85994 1.09044 0.57793 +H 0.59422 -0.64721 0.41476 +H 0.75216 0.35737 -1.03313 +H 2.96666 -0.16598 1.04393 +H 2.16634 -1.93536 -1.03762 +H 3.83860 -1.83192 -0.40024 +H 3.63703 -1.17165 -2.99223 +H 3.07079 2.50664 0.73941 +H 2.19313 2.69804 -0.79981 +H 3.92997 3.02379 -0.70781 + +13 +-1405.32 +C 0.98309 -0.02477 0.02140 +C 2.47706 -0.01179 -0.01072 +C 3.20324 1.17298 -0.07255 +C 4.58366 1.09528 -0.09714 +N 5.24933 -0.07648 -0.06328 +N 4.54738 -1.23830 -0.00206 +C 3.19801 -1.19624 0.02325 +H 0.57266 0.98910 -0.02692 +H 0.62848 -0.48665 0.94832 +H 0.59058 -0.58575 -0.83274 +H 2.71322 2.13955 -0.10131 +H 5.20555 1.98146 -0.14535 +H 2.71274 -2.16476 0.07271 + +15 +-1528.71 +C 0.94922 0.03546 0.02756 +C 2.43288 0.00294 -0.01643 +C 3.29017 1.08534 -0.11093 +N 4.56917 0.61668 -0.12685 +N 5.71817 1.41991 -0.19143 +C 4.56914 -0.74239 -0.05564 +C 3.25630 -1.15857 0.01885 +H 0.57460 1.06352 0.05315 +H 0.58216 -0.48192 0.91923 +H 0.53195 -0.45756 -0.85577 +H 3.08307 2.14484 -0.17485 +H 5.57585 2.30352 0.29171 +H 6.50351 0.97800 0.28004 +H 5.49010 -1.30820 -0.06982 +H 2.92562 -2.18702 0.08290 + +13 +-1375.13 +C 0.88107 -0.07930 0.00638 +C 2.21633 0.03630 -0.01448 +C 2.95569 1.31981 -0.05056 +C 4.44001 1.10521 -0.00007 +N 5.06247 -0.03051 0.02618 +N 4.33401 -1.22301 0.01315 +C 3.04337 -1.18296 -0.00036 +H 0.24383 0.80034 -0.00284 +H 0.38246 -1.04371 0.03365 +H 2.68515 1.95280 0.80155 +H 2.73433 1.87371 -0.96929 +H 5.05879 2.01809 0.00870 +H 2.50094 -2.14316 -0.00125 + +15 +-1522.43 +C 0.90094 -0.09152 -0.14711 +C 2.21863 0.04792 0.04205 +C 2.93144 1.34943 0.25925 +C 4.38771 1.24373 -0.19184 +N 4.97850 0.03123 0.37690 +N 4.38677 -1.16927 0.13465 +C 3.09532 -1.15643 0.00339 +H 0.24166 0.77233 -0.13314 +H 0.43854 -1.06013 -0.31014 +H 2.43823 2.16229 -0.28676 +H 2.89485 1.59779 1.32762 +H 4.94571 2.12156 0.15059 +H 4.45518 1.21256 -1.28545 +H 5.97662 -0.01991 0.16634 +H 2.58768 -2.11969 -0.17623 + +15 +-1519.7 +C 0.94937 0.03650 0.04239 +C 2.44406 0.05862 0.01348 +C 3.13936 1.20464 0.07078 +C 4.60879 1.07450 -0.06998 +N 5.29465 -0.02419 -0.00318 +N 4.57238 -1.13161 0.30993 +C 3.16865 -1.25872 -0.09061 +H 0.56592 -0.98488 0.11035 +H 0.54206 0.48224 -0.86893 +H 0.56847 0.58767 0.90669 +H 2.70238 2.19064 0.13578 +H 5.14230 2.01651 -0.27914 +H 5.09218 -1.98199 0.09400 +H 2.69899 -1.99855 0.56703 +H 3.10409 -1.62765 -1.12065 + +15 +-1546.82 +C 1.03638 0.04449 0.01872 +C 2.52090 -0.03692 0.01695 +C 3.24968 -1.16308 -0.03982 +C 4.63340 -0.67819 -0.03057 +N 5.64633 -1.44692 -0.19407 +N 4.68947 0.67369 0.13397 +C 3.34759 1.22161 0.07250 +H 0.57781 -0.94835 -0.03985 +H 0.68552 0.62824 -0.83793 +H 0.68222 0.52552 0.93574 +H 2.95154 -2.19286 -0.10337 +H 6.49662 -0.88318 -0.12956 +H 5.42066 1.17277 -0.35339 +H 3.21023 1.82860 -0.82728 +H 3.13175 1.81214 0.96717 + +13 +-1400.72 +C 0.98048 0.06260 0.00539 +C 2.44870 -0.06640 0.00247 +C 3.24696 -1.13590 0.00008 +C 4.62979 -0.64192 -0.00265 +N 5.71758 -1.31028 -0.00514 +N 4.62453 0.72053 -0.00219 +C 3.37923 1.05582 0.00075 +H 0.49491 -0.91830 0.00148 +H 0.64133 0.61081 -0.87891 +H 0.64422 0.60245 0.89592 +H 2.97382 -2.17488 0.00009 +H 5.52245 -2.31187 -0.00502 +H 3.00070 2.08827 0.00187 + +15 +-1518.88 +C 0.92934 -0.05743 -0.03276 +C 2.41283 0.05599 -0.02673 +C 3.10053 1.20811 -0.01102 +C 4.59688 1.23207 0.03485 +N 5.18135 -0.06817 -0.28166 +N 4.54518 -1.23405 -0.00329 +C 3.24848 -1.16857 0.06113 +H 0.60158 -1.10173 -0.04574 +H 0.50766 0.43323 -0.91590 +H 0.50624 0.41049 0.86276 +H 2.58408 2.16204 -0.01710 +H 4.96805 1.96286 -0.69217 +H 4.91770 1.55904 1.03055 +H 6.16231 -0.10952 -0.00574 +H 2.69719 -2.10869 0.22722 + +15 +-1519.84 +C 0.94692 -0.00249 0.03590 +C 2.46332 0.00041 0.10070 +C 3.00097 0.00424 1.52005 +C 3.04343 1.11713 -0.70718 +N 3.76347 0.71307 -1.70186 +N 3.76603 -0.71475 -1.69904 +C 3.04745 -1.11744 -0.70278 +H 0.58829 -0.00135 -1.00031 +H 0.52940 0.88360 0.52657 +H 0.53294 -0.89201 0.52339 +H 4.09736 0.00228 1.53515 +H 2.66554 -0.88109 2.07132 +H 2.66878 0.89451 2.06531 +H 2.86054 2.17137 -0.45881 +H 2.86830 -2.17133 -0.45010 + +17 +-1788.78 +C 0.42023 1.43548 0.76757 +C 1.38068 0.47265 0.01621 +C 0.41476 -0.36583 -0.84700 +C -0.63344 0.68595 -1.22280 +C -0.96634 1.01664 0.23504 +C -1.25081 -0.38059 0.73703 +C -0.42143 -1.21140 0.08649 +H 0.64609 2.47396 0.50044 +H 0.50709 1.32966 1.85428 +H 1.96782 -0.13819 0.71026 +H 2.07153 1.04646 -0.61153 +H 0.86078 -0.90416 -1.68369 +H -0.21622 1.53524 -1.77564 +H -1.48317 0.27552 -1.78290 +H -1.77452 1.73376 0.38107 +H -1.95109 -0.64372 1.51478 +H -0.32183 -2.27536 0.23699 + +17 +-1659.1 +C 0.92891 0.02914 -0.00619 +C 2.45505 -0.04282 -0.02729 +C 3.00638 0.14670 -1.43322 +C 3.00356 -1.29527 0.65900 +N 3.19133 -0.81291 2.02527 +N 3.43203 0.52142 2.05657 +C 3.00877 0.98223 0.92467 +H 0.52976 -0.06168 1.01078 +H 0.49095 -0.77197 -0.61144 +H 0.57549 0.98733 -0.40455 +H 4.10187 0.18458 -1.43277 +H 2.65510 1.08813 -1.87088 +H 2.69550 -0.67173 -2.09128 +H 3.97058 -1.59813 0.24056 +H 2.31922 -2.14781 0.61961 +H 3.88612 -1.34749 2.54835 +H 3.02321 2.05024 0.66261 + +15 +-1512.81 +C 0.92278 -0.06574 0.06521 +C 2.44746 0.02684 0.08647 +C 2.93881 1.31689 -0.53276 +C 3.89718 1.11745 -1.65555 +N 4.29892 -0.01562 -2.12728 +N 3.83858 -1.20431 -1.57681 +C 3.01107 -1.18896 -0.58424 +H 0.47241 0.79545 0.57036 +H 0.58046 -0.97135 0.57721 +H 0.54061 -0.10362 -0.96038 +H 2.76871 -0.01739 1.13386 +H 3.44567 1.92824 0.22346 +H 2.11516 1.93216 -0.91452 +H 4.29673 2.03238 -2.12481 +H 2.69664 -2.16503 -0.17784 + +17 +-1660.1 +C 0.97675 0.01011 -0.12958 +C 2.48028 0.00102 0.14435 +C 3.14179 1.30966 -0.28304 +C 3.61478 1.23063 -1.72723 +N 4.46041 0.05302 -1.84171 +N 3.98093 -1.16197 -1.50187 +C 3.08498 -1.19528 -0.56095 +H 0.48740 0.82853 0.41240 +H 0.51595 -0.92888 0.19795 +H 0.76019 0.12676 -1.19736 +H 2.62401 -0.14508 1.22112 +H 2.46506 2.16298 -0.14879 +H 4.00827 1.49680 0.36630 +H 4.19011 2.12903 -1.97700 +H 2.77028 1.16890 -2.42140 +H 4.91737 0.01684 -2.75571 +H 2.71076 -2.18751 -0.25172 + +18 +-1761.22 +C 1.01154 0.25845 -0.25969 +C 2.47518 0.04407 -0.08344 +C 3.19817 -0.97279 -0.92872 +N 3.38019 0.46195 -1.14994 +C 4.68557 0.89830 -0.62847 +C 5.89517 0.80026 -1.52157 +C 5.29910 2.14176 -1.21724 +H 0.73242 1.25665 0.09126 +H 0.45257 -0.47626 0.32779 +H 0.69944 0.16551 -1.30513 +H 2.78071 0.16826 0.94846 +H 2.65021 -1.49401 -1.70408 +H 4.01003 -1.53564 -0.48443 +H 4.86893 0.74813 0.43462 +H 5.76337 0.40263 -2.52155 +H 6.84206 0.54644 -1.06199 +H 5.84026 2.80228 -0.55079 +H 4.76396 2.65055 -2.01048 + +18 +-1766.1 +C 0.77418 -0.29050 -0.54516 +C 2.19057 -0.12856 -0.04693 +C 3.29166 -0.61120 -0.97997 +N 3.02662 0.80787 -0.81830 +C 2.41044 -0.14860 1.48324 +C 1.78410 0.88405 2.39374 +C 1.36754 -0.55274 2.49907 +H 0.70697 -0.21058 -1.63643 +H 0.12291 0.48019 -0.11903 +H 0.38337 -1.27313 -0.26250 +H 3.01635 -1.04181 -1.93470 +H 4.21384 -0.98819 -0.55612 +H 3.71262 1.24945 -0.20494 +H 3.42761 -0.43363 1.76367 +H 1.08089 1.58801 1.96377 +H 2.39572 1.29867 3.18633 +H 1.69867 -1.11546 3.36489 +H 0.37154 -0.81546 2.16453 + +17 +-1633.68 +C 0.78031 -0.10504 -0.52294 +C 2.21227 -0.05216 -0.03639 +C 3.24121 -0.74798 -0.91481 +N 3.14121 0.70193 -0.90154 +C 2.44002 0.03254 1.49075 +C 1.57375 0.83822 2.42929 +N 1.50104 -0.61636 2.41163 +H 0.71829 -0.16929 -1.61549 +H 0.23407 0.79295 -0.21803 +H 0.26837 -0.98177 -0.11387 +H 2.90701 -1.24219 -1.81918 +H 4.11636 -1.18556 -0.45099 +H 3.88943 1.11972 -0.34840 +H 3.48305 -0.05636 1.79419 +H 0.71605 1.36447 2.03083 +H 2.03458 1.29480 3.29604 +H 1.99849 -1.01996 3.20661 + +18 +-1763.68 +C 0.91732 -0.04304 -0.00907 +C 2.39160 -0.22440 -0.12759 +C 3.02641 -0.45018 -1.47849 +N 3.17147 0.82552 -0.77563 +C 4.49216 1.02231 -0.16918 +C 5.27899 2.00312 -0.98850 +C 6.48321 1.76588 -1.52579 +H 0.68240 0.58571 0.85615 +H 0.42921 -1.01251 0.13301 +H 0.48295 0.42757 -0.89839 +H 2.81477 -0.72489 0.73539 +H 2.39966 -0.42598 -2.36162 +H 3.88215 -1.11060 -1.54668 +H 5.05390 0.08726 -0.03830 +H 4.36020 1.45040 0.83235 +H 4.81693 2.97665 -1.13827 +H 6.98391 0.81075 -1.40879 +H 6.98778 2.53184 -2.10746 + +16 +-1606.3 +C 1.27319 -0.09626 0.08382 +C 2.74352 -0.01058 -0.13996 +C 3.33847 -0.42291 -1.46596 +N 3.25256 0.98527 -1.07862 +C 4.53414 1.57053 -0.66725 +C 5.14919 2.26678 -1.77273 +C 5.65612 2.84064 -2.68388 +H 0.96416 0.62952 0.84296 +H 1.00587 -1.09579 0.44119 +H 0.70066 0.10193 -0.82888 +H 3.30776 -0.20977 0.76346 +H 2.67452 -0.72570 -2.26699 +H 4.30971 -0.90217 -1.47539 +H 5.23275 0.82664 -0.26160 +H 4.33995 2.28161 0.14487 +H 6.10001 3.35467 -3.50461 + +19 +-1779.34 +C 0.82627 -0.03981 -0.13709 +C 2.28371 -0.32707 -0.25085 +C 2.95303 -0.36972 -1.60298 +N 3.17497 0.74661 -0.68360 +C 4.48023 0.70792 -0.00772 +C 5.42490 1.74739 -0.63439 +N 6.72634 1.77889 0.04072 +H 0.61629 0.48011 0.80319 +H 0.25801 -0.97531 -0.14162 +H 0.45930 0.58340 -0.95982 +H 2.63027 -1.00405 0.52148 +H 2.36402 -0.14149 -2.48319 +H 3.75107 -1.08466 -1.76345 +H 4.95206 -0.28391 -0.03933 +H 4.33116 0.95418 1.05141 +H 4.97498 2.74564 -0.57819 +H 5.58563 1.51578 -1.69326 +H 6.59229 2.06144 1.01118 +H 7.29816 2.50702 -0.38626 + +17 +-1653.74 +C 1.23291 -0.23703 -0.38078 +C 2.63239 -0.01898 0.07721 +C 3.79162 -0.54142 -0.74314 +N 3.56351 0.89104 -0.58065 +C 3.13930 1.65825 -1.64666 +C 2.22797 2.82738 -1.34855 +N 3.48970 1.48744 -2.88190 +H 0.58476 0.56624 -0.01737 +H 0.85422 -1.18188 0.02265 +H 1.14718 -0.28298 -1.47132 +H 2.72609 -0.01259 1.15581 +H 3.58371 -0.96400 -1.71586 +H 4.67378 -0.89155 -0.22720 +H 2.08300 2.94824 -0.27174 +H 1.25831 2.65900 -1.82575 +H 2.66790 3.74361 -1.75290 +H 4.15690 0.71458 -2.93175 + +17 +-1782.46 +C 0.86256 -1.23843 0.86049 +C 1.12909 -0.41671 -0.37352 +C 0.99381 1.08036 -0.40352 +C -0.24843 1.63019 0.31372 +C -1.47917 0.78297 0.14431 +C -1.39306 -0.52797 -0.12836 +C -0.12534 -1.25058 -0.28256 +H 1.46250 -2.12892 1.01426 +H 0.59820 -0.73359 1.78251 +H 1.91763 -0.75851 -1.03523 +H 1.89457 1.53959 0.01941 +H 0.95197 1.38842 -1.45623 +H -0.04568 1.72577 1.38746 +H -0.44922 2.64154 -0.05844 +H -2.44883 1.25323 0.27796 +H -2.30859 -1.10672 -0.22906 +H -0.17536 -2.14521 -0.89434 + +15 +-1515.35 +C 1.01708 -0.06639 0.00281 +C 2.50588 -0.01854 -0.04689 +C 3.24651 -0.62532 -1.21611 +N 3.14995 0.82497 -1.04911 +C 4.39177 1.45678 -0.57487 +C 5.25164 1.90313 -1.69031 +N 5.95696 2.25192 -2.54457 +H 0.63447 0.75071 0.62264 +H 0.68714 -1.01148 0.44557 +H 0.56416 0.01934 -0.99075 +H 2.94949 -0.09449 0.93918 +H 2.67407 -1.03996 -2.03808 +H 4.19595 -1.11422 -1.03264 +H 4.97777 0.79987 0.08260 +H 4.11961 2.33227 0.02739 + +18 +-1767.64 +C 0.98816 0.01092 -0.00310 +C 2.50559 -0.00014 0.03453 +C 3.11138 -1.07460 0.93827 +N 3.94248 -0.25405 1.86597 +C 4.56009 0.80262 0.94510 +C 3.08096 1.21754 0.73806 +C 3.00569 0.89273 2.25245 +H 0.61071 -0.89697 -0.48260 +H 0.62592 0.87454 -0.57170 +H 0.54536 0.07072 0.99649 +H 2.89662 -0.07818 -0.98803 +H 3.73921 -1.77265 0.37437 +H 2.36268 -1.65122 1.49256 +H 5.10230 0.41344 0.07592 +H 5.20628 1.52969 1.45361 +H 2.85990 2.22355 0.38732 +H 3.44651 1.63325 2.93218 +H 2.03766 0.59088 2.66519 + +16 +-1622.36 +C 1.03989 0.01348 0.01765 +C 2.37241 -0.01914 0.01347 +C 3.35817 -1.14003 0.06408 +N 4.65532 -0.36824 -0.04657 +C 4.34161 0.71524 -1.11093 +C 3.26046 1.15298 -0.06041 +C 4.43913 0.81761 0.91678 +H 0.46014 -0.90260 0.06977 +H 0.49444 0.95083 -0.03076 +H 3.25671 -1.82601 -0.78254 +H 3.32456 -1.68950 1.00976 +H 3.98231 0.33187 -2.07306 +H 5.16143 1.41949 -1.30328 +H 2.84417 2.15735 -0.09307 +H 5.26948 1.53466 0.95738 +H 4.17239 0.54219 1.94381 + +20 +-1917.42 +C 0.92539 0.11369 -0.26456 +C 2.40693 0.14195 0.02626 +C 2.72332 0.02954 1.49801 +N 3.30332 -0.55660 -0.90103 +C 3.36924 0.90798 -0.91069 +C 2.83090 1.63820 -2.11728 +C 4.62485 1.53401 -0.35087 +H 0.69509 -0.02067 -1.32594 +H 0.45992 1.04609 0.07070 +H 0.44675 -0.71616 0.26910 +H 3.78076 -0.16997 1.69741 +H 2.15687 -0.79206 1.95006 +H 2.44654 0.95585 2.01254 +H 2.79756 -0.91208 -1.71332 +H 2.04142 1.08996 -2.63837 +H 3.63010 1.81189 -2.84681 +H 2.42862 2.61181 -1.81631 +H 5.15262 0.88294 0.35257 +H 4.38123 2.46989 0.16318 +H 5.33090 1.76396 -1.15707 + +18 +-1762.56 +C 0.84325 0.10026 0.17554 +C 2.35480 0.02440 -0.02343 +C 3.14989 0.97729 0.92018 +N 4.10566 -0.11791 1.19564 +C 3.07601 -1.09696 0.78133 +C 2.74729 0.13773 -1.47293 +C 2.51270 -0.85686 -2.33836 +H 0.57596 0.05979 1.23778 +H 0.33253 -0.73445 -0.31762 +H 0.43851 1.03500 -0.22904 +H 2.60655 1.30273 1.81634 +H 3.59863 1.86601 0.46413 +H 4.90652 -0.10819 0.56235 +H 3.46672 -1.94774 0.21405 +H 2.50245 -1.49688 1.62704 +H 3.21910 1.05620 -1.81154 +H 2.03649 -1.78493 -2.03809 +H 2.79540 -0.75820 -3.38219 + +16 +-1609.81 +C 0.89305 -0.01958 0.12958 +C 2.40751 -0.00486 -0.03954 +C 3.14685 1.03000 0.85063 +N 4.13037 -0.00986 1.22746 +C 3.16379 -1.05381 0.81937 +C 2.78328 0.01930 -1.45030 +C 3.09014 0.03906 -2.61227 +H 0.60665 -0.03813 1.18725 +H 0.45073 -0.90318 -0.34452 +H 0.43655 0.87100 -0.31723 +H 2.56969 1.40028 1.70700 +H 3.57924 1.89669 0.33927 +H 4.96163 0.00582 0.63358 +H 3.61011 -1.89762 0.28235 +H 2.59294 -1.45895 1.66411 +H 3.36038 0.05652 -3.64261 + +20 +-1916.81 +C 1.05977 0.08293 -0.09130 +C 2.55035 0.05319 -0.06016 +C 3.37775 -0.67477 -1.09083 +N 2.75667 -1.38197 -2.20652 +C 3.42578 0.84209 -1.02497 +C 2.81447 1.67339 -2.12631 +C 4.68051 1.46471 -0.45536 +H 0.69134 0.86767 0.57678 +H 0.66275 -0.87284 0.26486 +H 0.64083 0.26733 -1.08268 +H 2.88984 -0.03189 0.96920 +H 4.25753 -1.19509 -0.70978 +H 1.90142 -0.92829 -2.52036 +H 2.48116 -2.32174 -1.92250 +H 1.92836 1.22437 -2.58098 +H 3.54538 1.83075 -2.92709 +H 2.52231 2.65458 -1.73707 +H 5.10799 0.86342 0.35404 +H 4.46247 2.45966 -0.05366 +H 5.44218 1.56586 -1.23555 + +18 +-1770.09 +C 0.94104 0.07096 -0.21013 +C 2.40877 -0.06303 0.01466 +C 3.29493 -0.89555 -0.87210 +N 2.75423 -1.63373 -2.01397 +C 3.38079 0.61447 -0.92110 +C 4.54962 1.28624 -0.34253 +C 5.80038 1.21863 -0.81691 +H 0.55417 0.92787 0.35218 +H 0.42122 -0.82651 0.14181 +H 0.68642 0.22404 -1.26435 +H 2.63417 -0.08233 1.07609 +H 4.10788 -1.41900 -0.37066 +H 2.08799 -1.07495 -2.54381 +H 2.24626 -2.45830 -1.69653 +H 2.97753 1.11315 -1.79695 +H 4.36918 1.90272 0.53533 +H 6.03534 0.62401 -1.69476 +H 6.61126 1.75424 -0.33432 + +16 +-1616.95 +C 1.04278 -0.00010 -0.05239 +C 2.53337 -0.01423 -0.03341 +C 3.35512 -0.74089 -1.06527 +N 2.71944 -1.50375 -2.14250 +C 3.30969 0.77133 -1.06569 +C 4.46879 1.49929 -0.63525 +C 5.43844 2.11145 -0.27885 +H 0.66835 0.75951 0.64135 +H 0.65192 -0.97132 0.26650 +H 0.63634 0.22627 -1.04318 +H 2.90640 -0.03905 0.98578 +H 4.27606 -1.19845 -0.70491 +H 1.88700 -1.03889 -2.50018 +H 2.41218 -2.41409 -1.80133 +H 2.74695 1.24383 -1.86496 +H 6.30027 2.65335 0.03411 + +20 +-1914.03 +C 0.91570 0.02982 -0.02599 +C 2.42941 -0.04042 0.02739 +C 3.14252 0.95286 0.96767 +N 4.10684 -0.10975 1.32546 +C 3.12950 -1.14542 0.87968 +C 2.37092 -1.72632 2.07289 +C 3.80161 -2.23850 0.05266 +H 0.51267 -0.82914 -0.57017 +H 0.59401 0.93760 -0.54521 +H 0.46850 0.04128 0.97195 +H 2.83297 0.01964 -0.99538 +H 2.54590 1.29979 1.81899 +H 3.58528 1.82583 0.47891 +H 4.95583 -0.07783 0.75994 +H 1.93020 -0.94830 2.70630 +H 3.03337 -2.32817 2.70565 +H 1.55675 -2.37543 1.73264 +H 4.39780 -1.82361 -0.76775 +H 3.05037 -2.90144 -0.38940 +H 4.46777 -2.85025 0.67065 + +17 +-1777.61 +C 1.85523 -0.25388 0.25585 +C 0.88286 -1.39056 0.61546 +C -0.08769 -0.85614 -0.46472 +C -1.45258 -0.54171 -0.00130 +C -1.51056 0.71988 0.44037 +C -0.20515 1.45224 0.33328 +C 0.69548 0.48552 -0.44740 +H 2.64840 -0.56586 -0.43340 +H 2.31129 0.26503 1.10295 +H 1.26715 -2.39955 0.43889 +H 0.51472 -1.33548 1.64703 +H -0.04544 -1.39140 -1.41902 +H -2.27757 -1.24022 -0.01426 +H -2.40480 1.18034 0.83975 +H 0.19440 1.67504 1.32772 +H -0.33715 2.38992 -0.21570 +H 0.95251 0.87086 -1.44138 + +18 +-1762.4 +C 0.86855 -0.11076 0.25876 +C 2.34103 0.13953 0.00437 +C 3.03650 1.17034 0.91648 +N 4.22549 0.28859 0.94154 +C 3.34467 -0.86674 0.62756 +C 3.98869 -1.80758 -0.31816 +C 5.04488 -2.53855 0.05967 +H 0.52188 -0.97732 -0.31325 +H 0.27294 0.75495 -0.04804 +H 0.66650 -0.30198 1.31778 +H 2.52329 0.34668 -1.06090 +H 2.57880 1.30449 1.90380 +H 3.20651 2.15568 0.47321 +H 4.89287 0.49004 0.19668 +H 2.96816 -1.37183 1.52767 +H 3.57703 -1.91748 -1.31713 +H 5.46825 -2.45202 1.05699 +H 5.51240 -3.23830 -0.62563 + +16 +-1608.5 +C 0.93030 0.03119 0.02224 +C 2.44482 -0.00496 0.01432 +C 3.16980 0.99289 0.94043 +N 4.15440 -0.07004 1.24982 +C 3.12721 -1.08476 0.89341 +C 3.72380 -2.19751 0.19134 +C 4.21514 -3.12758 -0.38952 +H 0.52341 -0.81710 -0.53736 +H 0.56511 0.95007 -0.44734 +H 0.52861 -0.01131 1.03991 +H 2.83057 0.03557 -1.01558 +H 2.59662 1.31747 1.81709 +H 3.58804 1.87648 0.44971 +H 4.95038 -0.07657 0.61116 +H 2.53092 -1.39481 1.76185 +H 4.65086 -3.95551 -0.89911 + +19 +-1780.44 +C 0.94083 0.07094 0.00010 +C 2.45343 0.00390 0.02449 +C 3.18042 0.97187 0.98201 +N 4.14869 -0.11013 1.28469 +C 3.09432 -1.10496 0.89956 +C 3.65748 -2.32440 0.16382 +N 4.46733 -3.14016 1.06748 +H 0.52835 -0.77235 -0.56276 +H 0.60497 0.99418 -0.48255 +H 0.51696 0.04351 1.00909 +H 2.86526 0.04295 -0.99466 +H 2.59947 1.28726 1.85687 +H 3.61728 1.85922 0.51480 +H 4.95121 -0.10908 0.65503 +H 2.46992 -1.39983 1.75574 +H 4.27313 -2.01358 -0.68834 +H 2.83671 -2.93383 -0.22829 +H 5.12623 -2.53124 1.55548 +H 5.02012 -3.80470 0.53019 + +19 +-1788.72 +C 0.89222 -0.03940 -0.21550 +C 2.37194 0.07077 0.04187 +C 2.75846 -0.02682 1.49341 +N 3.28871 -0.54154 -0.93076 +C 3.19066 0.92233 -0.92071 +C 4.37920 1.73303 -0.50649 +N 5.30091 1.78513 -1.63872 +H 0.64772 0.04562 -1.28086 +H 0.35585 0.75601 0.31386 +H 0.51189 -1.00419 0.13837 +H 3.83013 -0.20159 1.63539 +H 2.23148 -0.85797 1.97528 +H 2.48914 0.89583 2.01819 +H 2.78468 -0.92051 -1.73355 +H 2.67795 1.37515 -1.76378 +H 4.89965 1.30628 0.35651 +H 4.06298 2.74721 -0.24261 +H 5.53404 0.81976 -1.88127 +H 6.17303 2.21212 -1.33307 + +15 +-1519.95 +C 0.91791 -0.01637 0.08911 +C 2.43483 0.00087 -0.04806 +C 3.15496 1.03441 0.85071 +N 4.09229 -0.01228 1.30093 +C 3.17476 -1.05631 0.80590 +C 2.84159 0.03418 -1.44074 +N 3.16558 0.06175 -2.55546 +H 0.61061 -0.04188 1.14052 +H 0.48610 -0.89759 -0.39889 +H 0.46922 0.87642 -0.36126 +H 2.54606 1.43842 1.66876 +H 3.63228 1.87991 0.34344 +H 4.99143 0.00673 0.81395 +H 3.66786 -1.86994 0.26285 +H 2.57395 -1.50651 1.60560 + +19 +-1788.09 +C 1.06395 -0.07455 -0.00445 +C 2.55468 -0.05039 -0.02408 +C 3.36463 -0.70399 -1.11526 +N 2.72168 -1.40352 -2.22346 +C 3.28378 0.80225 -1.03605 +C 4.47223 1.60401 -0.61523 +N 5.22516 1.95801 -1.80755 +H 0.68795 0.70012 0.67142 +H 0.70780 -1.04336 0.35925 +H 0.62612 0.10386 -0.99163 +H 2.95597 -0.11045 0.98262 +H 4.29745 -1.16696 -0.79750 +H 1.99822 -0.83185 -2.65748 +H 2.25699 -2.24929 -1.89552 +H 2.68357 1.33418 -1.76699 +H 5.11152 1.04556 0.07738 +H 4.14145 2.51573 -0.10775 +H 5.49119 1.10374 -2.29765 +H 6.09370 2.41343 -1.53466 + +19 +-1786.04 +C 1.06429 0.09810 -0.10219 +C 2.55333 0.04228 -0.05508 +C 3.38031 -0.68767 -1.08229 +N 2.75448 -1.40114 -2.19676 +C 3.44551 0.83490 -0.99855 +C 2.85334 1.66898 -2.11017 +N 4.65843 1.44067 -0.40235 +H 0.70311 0.90535 0.54408 +H 0.64573 -0.84244 0.27248 +H 0.65754 0.26634 -1.10264 +H 2.87771 -0.06290 0.97636 +H 4.25728 -1.21262 -0.70400 +H 1.91629 -0.93395 -2.53349 +H 2.46036 -2.33188 -1.90448 +H 1.97977 1.21753 -2.58578 +H 3.60172 1.83282 -2.89506 +H 2.54817 2.64754 -1.72361 +H 5.06376 0.83830 0.31173 +H 4.42305 2.31619 0.06302 + +17 +-1653.61 +C 1.01531 0.08981 0.19275 +C 2.52383 0.08682 0.02515 +C 3.31915 0.93255 1.02622 +N 3.82455 -0.27917 1.60645 +C 3.26521 -1.12818 0.59182 +C 5.16914 -0.36740 1.83756 +N 5.92991 0.51541 2.38775 +H 0.55685 -0.66639 -0.45206 +H 0.60053 1.06419 -0.08645 +H 0.72032 -0.12090 1.22597 +H 2.79715 0.29991 -1.01700 +H 2.73409 1.51397 1.74356 +H 4.08385 1.56662 0.56598 +H 4.00211 -1.56203 -0.09300 +H 2.64516 -1.91974 1.02081 +H 5.61033 -1.33249 1.53465 +H 5.35707 1.32134 2.65249 + +15 +-1517.83 +C 0.94806 0.00337 0.01301 +C 2.46328 -0.00385 0.01468 +C 3.15965 1.00356 0.95227 +N 4.16825 -0.03622 1.26242 +C 3.16179 -1.08074 0.88687 +C 3.74241 -2.19895 0.16475 +N 4.20954 -3.08004 -0.42990 +H 0.56053 -0.85066 -0.55152 +H 0.56852 0.91673 -0.45601 +H 0.54107 -0.04968 1.02810 +H 2.85450 0.05274 -1.01241 +H 2.57355 1.30906 1.82713 +H 3.55964 1.90000 0.46965 +H 4.97658 -0.01103 0.63675 +H 2.56627 -1.40388 1.75136 + +17 +-1622.4 +C 0.87658 -0.16157 -0.11264 +C 2.36592 0.10555 -0.07667 +C 2.85974 1.19403 0.90030 +N 4.06706 0.34782 1.14316 +C 3.22911 -0.83728 0.78944 +N 4.53960 0.36195 2.41124 +C 5.75862 0.78037 2.46179 +H 0.66217 -1.06923 -0.68584 +H 0.34829 0.67017 -0.58970 +H 0.46314 -0.29166 0.89302 +H 2.77148 0.23450 -1.09071 +H 2.22407 1.34481 1.78255 +H 3.07203 2.16703 0.44773 +H 3.76009 -1.62073 0.24072 +H 2.70319 -1.29382 1.63823 +H 6.27165 0.84330 3.43445 +H 6.33961 1.08888 1.57401 + +17 +-1775.28 +C -1.08965 -0.00612 -1.02391 +C -0.61618 1.04401 0.03423 +C -1.03728 -0.03386 1.08647 +C -0.55567 -1.06088 0.00497 +C 0.93470 -1.18638 -0.03361 +C 1.62571 -0.03387 -0.03563 +C 0.90374 1.29402 -0.00036 +H -2.17531 -0.03663 -1.18010 +H -0.60282 0.02839 -2.00326 +H -1.19596 1.97169 0.06078 +H -0.50244 -0.02485 2.04102 +H -2.11386 -0.06922 1.29545 +H -1.06633 -2.02737 0.00493 +H 1.40940 -2.16019 -0.05813 +H 2.71096 -0.03465 -0.06251 +H 1.16857 1.88034 -0.88667 +H 1.21264 1.85718 0.88670 + +18 +-1780.81 +C 1.02058 0.10428 0.17332 +C 2.50622 -0.09151 -0.10595 +C 2.83650 -1.52026 -0.58899 +N 2.89371 -1.46284 -2.06054 +C 3.29329 -0.08880 -2.39603 +C 2.28011 1.00314 -2.51419 +C 3.01724 0.79681 -1.21311 +H 0.80257 1.15429 0.39270 +H 0.71394 -0.49476 1.03685 +H 0.39753 -0.19852 -0.67355 +H 3.06540 0.11720 0.81475 +H 2.11646 -2.26752 -0.24248 +H 3.82742 -1.80388 -0.21324 +H 3.55863 -2.15363 -2.40628 +H 4.23721 0.03357 -2.91870 +H 2.54168 1.87077 -3.10808 +H 1.23843 0.72169 -2.59910 +H 3.77400 1.50513 -0.90803 + +16 +-1639.37 +C 1.14357 0.13636 0.20819 +C 2.44376 -0.08598 -0.02792 +C 3.05263 -1.45834 -0.22801 +N 4.33113 -1.25229 -0.94834 +C 4.66360 0.18158 -0.81849 +C 3.95222 1.21681 -1.63888 +C 3.47677 0.93026 -0.24366 +H 0.75948 1.14766 0.29062 +H 0.43922 -0.68196 0.30722 +H 2.40215 -2.12398 -0.80212 +H 3.25813 -1.90737 0.75027 +H 5.04481 -1.83821 -0.51988 +H 5.65647 0.42286 -0.45167 +H 4.45953 2.15819 -1.81431 +H 3.34761 0.88519 -2.47580 +H 3.66501 1.64254 0.54918 + +20 +-1931.93 +C 1.00423 0.01907 -0.02058 +C 2.52411 0.00235 0.03429 +C 3.09145 1.09808 0.92261 +N 4.46182 0.64236 1.18169 +C 4.35111 -0.80552 1.40652 +C 3.09853 -1.27535 0.65801 +C 3.40277 -2.34273 -0.38721 +H 0.62833 -0.79482 -0.64936 +H 0.64375 0.96483 -0.43862 +H 0.56557 -0.09555 0.97665 +H 2.91291 0.13093 -0.98521 +H 2.54384 1.19159 1.86682 +H 3.08674 2.07436 0.42631 +H 5.01419 0.79211 0.33547 +H 5.26460 -1.31542 1.08309 +H 4.23559 -0.99301 2.48052 +H 2.39152 -1.69185 1.38641 +H 4.12984 -1.98490 -1.12399 +H 2.49359 -2.63425 -0.92180 +H 3.81790 -3.23763 0.08739 + +16 +-1648.85 +C 1.05128 -0.00063 0.13797 +C 2.38811 -0.01118 0.05380 +C 3.26947 1.19949 -0.00891 +N 4.43020 0.79865 -0.82153 +C 4.59480 -0.64209 -0.54814 +C 3.24970 -1.15872 -0.12366 +C 2.94668 -2.44722 0.08149 +H 0.46573 -0.91108 0.11883 +H 0.50595 0.93443 0.21935 +H 3.60691 1.47513 0.99816 +H 2.77043 2.06644 -0.45447 +H 4.15839 0.89181 -1.79962 +H 4.96351 -1.15269 -1.44459 +H 5.32707 -0.77490 0.25682 +H 1.96458 -2.76129 0.41766 +H 3.68927 -3.22372 -0.06707 + +20 +-1905.93 +C 0.95080 -0.00319 0.02871 +C 2.46547 -0.00936 -0.00723 +C 3.18998 1.00976 0.90390 +N 4.16614 -0.04312 1.28377 +C 5.35522 0.05584 0.43822 +C 3.18678 -1.07952 0.85317 +C 3.72886 -2.31434 0.15595 +H 0.55106 -0.86554 -0.51328 +H 0.55943 0.90284 -0.44420 +H 0.56918 -0.04123 1.05400 +H 2.82590 0.02770 -1.04522 +H 2.59346 1.35756 1.75722 +H 3.59167 1.89377 0.39627 +H 6.01535 -0.80080 0.61074 +H 5.92647 0.95026 0.71308 +H 5.14237 0.11808 -0.63526 +H 2.57388 -1.40692 1.70759 +H 4.27225 -2.07887 -0.76466 +H 2.90370 -2.98011 -0.12153 +H 4.39531 -2.87693 0.81859 + +18 +-1789.96 +C 0.97248 0.05260 0.00498 +C 2.49290 -0.01265 0.02347 +C 3.10630 1.09102 0.88536 +N 4.47298 0.62584 1.17483 +C 4.31958 -0.81768 1.42807 +C 3.10672 -1.23754 0.64815 +C 2.65137 -2.49534 0.57220 +H 0.55348 -0.71341 -0.65592 +H 0.63415 1.02783 -0.36132 +H 0.54982 -0.09724 1.00472 +H 2.87367 0.08064 -1.00240 +H 2.55905 1.23062 1.82663 +H 3.12447 2.05338 0.36316 +H 5.03215 0.72840 0.32770 +H 5.21896 -1.35434 1.10969 +H 4.16359 -0.98311 2.49970 +H 1.76220 -2.74793 0.00443 +H 3.16303 -3.30854 1.07862 + +19 +-1803.45 +C 1.04348 0.00333 -0.12891 +C 2.55645 0.00295 0.02907 +C 3.05653 1.08324 0.97766 +N 4.43902 0.68280 1.26504 +C 4.42857 -0.79133 1.32463 +C 3.11134 -1.26367 0.67836 +N 3.26940 -2.37217 -0.25988 +H 0.71809 -0.79856 -0.79850 +H 0.70050 0.95508 -0.54882 +H 0.54082 -0.13725 0.83484 +H 3.01372 0.15643 -0.95920 +H 2.47760 1.10964 1.90683 +H 3.01863 2.07959 0.52460 +H 5.02426 0.95984 0.47505 +H 5.31411 -1.18590 0.81152 +H 4.48108 -1.12467 2.36733 +H 2.43805 -1.59251 1.47969 +H 3.91424 -2.10272 -1.00271 +H 2.37957 -2.56273 -0.71732 + +19 +-1781.04 +C 0.93869 0.01746 0.15336 +C 2.45196 -0.08257 -0.03942 +C 2.82905 -0.00349 -1.52079 +N 3.17228 0.97828 0.73209 +C 4.15364 -0.03521 1.19434 +C 3.11948 -1.13940 0.90026 +N 3.73552 -2.24459 0.16255 +H 0.66056 0.04117 1.21324 +H 0.43696 -0.84469 -0.29939 +H 0.53759 0.92352 -0.31493 +H 3.91340 0.00674 -1.67619 +H 2.42622 0.90723 -1.98039 +H 2.42086 -0.85870 -2.07060 +H 2.62610 1.37174 1.49932 +H 5.06884 -0.04577 0.58952 +H 4.44353 0.06470 2.24623 +H 2.52767 -1.44326 1.77066 +H 4.38783 -1.95783 -0.56673 +H 3.06019 -2.85859 -0.29023 + +19 +-1787.78 +C 0.83115 0.25032 -0.33068 +C 2.28601 0.14266 0.06836 +C 2.53466 0.25176 1.55694 +N 2.12024 -0.97876 2.22095 +C 3.16685 -0.79143 -0.73685 +C 3.29546 0.69141 -0.92809 +N 4.52816 1.35829 -0.52268 +H 0.70215 0.22922 -1.41876 +H 0.40449 1.18993 0.03621 +H 0.24898 -0.57932 0.08270 +H 1.98470 1.10449 1.97088 +H 3.59313 0.41303 1.78164 +H 1.11668 -1.10502 2.10847 +H 2.28233 -0.88771 3.22228 +H 2.71589 -1.36810 -1.53691 +H 3.95262 -1.32786 -0.21739 +H 2.89187 1.08787 -1.85912 +H 5.05185 0.81181 0.15902 +H 4.33442 2.26071 -0.09207 + +19 +-1783.16 +C 0.92106 -0.05224 0.00037 +C 2.43914 -0.01629 0.05167 +C 3.19574 1.06746 0.87698 +N 2.42609 1.48717 2.05007 +C 4.19920 -0.03264 1.29890 +C 3.12606 -1.08676 0.94363 +N 3.71464 -2.12739 0.10663 +H 0.58043 -0.91390 -0.58304 +H 0.53132 0.85162 -0.47893 +H 0.47492 -0.13105 0.99666 +H 2.81274 -0.01036 -0.98565 +H 3.61729 1.89608 0.30221 +H 2.07880 0.73663 2.64436 +H 1.62240 2.07292 1.82897 +H 5.09658 -0.04070 0.66579 +H 4.52995 -0.02904 2.34275 +H 2.54078 -1.45037 1.79448 +H 4.29511 -1.78836 -0.66077 +H 3.02702 -2.75219 -0.31445 + +17 +-1744.84 +C 2.10706 -0.19370 -0.05021 +C 0.77388 -0.81129 0.22307 +C -0.39908 -1.37507 -0.51932 +C -1.62705 -0.50130 -0.23731 +C -1.51049 0.74317 0.28599 +C -0.14189 1.39315 0.52068 +C 0.88771 0.64293 -0.26792 +H 2.65423 -0.54234 -0.91916 +H 2.74298 0.05383 0.79256 +H 0.63194 -1.01721 1.28581 +H -0.59782 -2.39041 -0.15918 +H -0.21782 -1.43189 -1.59828 +H -2.60543 -0.92865 -0.43307 +H -2.39380 1.33114 0.51440 +H 0.08759 1.41005 1.59190 +H -0.17807 2.43027 0.16967 +H 0.73813 0.87421 -1.32438 + +16 +-1653.82 +C 0.88033 -0.06063 -0.09756 +C 2.21535 -0.03214 0.02027 +C 2.99207 1.25075 0.22107 +N 4.31697 1.22946 -0.40512 +C 5.10231 0.07719 0.03269 +C 4.33371 -1.20937 0.00223 +C 2.99392 -1.25512 -0.02630 +H 0.29334 0.85319 -0.05739 +H 0.33349 -0.98854 -0.23374 +H 2.43614 2.09146 -0.21124 +H 3.09214 1.45176 1.29564 +H 4.81400 2.08080 -0.15311 +H 5.49520 0.23720 1.04387 +H 5.96430 -0.01422 -0.63793 +H 4.90365 -2.13053 -0.00818 +H 2.48091 -2.20992 -0.07954 + +18 +-1792.73 +C 0.93429 0.03088 -0.00981 +C 2.46632 0.01758 0.02181 +C 3.02941 0.12154 -1.39935 +N 2.92423 -1.23763 0.67111 +C 3.41049 -0.87541 2.01558 +C 3.52276 0.60493 2.01234 +C 2.99489 1.10917 0.89693 +H 0.50509 -0.04893 0.99610 +H 0.54340 -0.80344 -0.60299 +H 0.55776 0.95947 -0.45354 +H 4.12613 0.12261 -1.40372 +H 2.69950 1.04629 -1.88734 +H 2.69544 -0.71783 -2.02115 +H 3.72172 -1.59954 0.15028 +H 4.37869 -1.34598 2.21390 +H 2.69600 -1.20505 2.77759 +H 3.94561 1.18363 2.82021 +H 2.92378 2.16121 0.66520 + +20 +-1916.19 +C 0.88928 -0.10892 0.16053 +C 2.40370 -0.01579 -0.02909 +C 2.82351 -0.04770 -1.50919 +N 2.36114 1.13581 -2.23013 +C 3.08848 1.08097 0.84537 +C 4.17713 0.05190 1.20379 +C 3.17678 -1.05979 0.83818 +H 0.62028 -0.16909 1.22099 +H 0.48738 -1.00028 -0.33332 +H 0.38104 0.76872 -0.25108 +H 2.42729 -0.94677 -1.99559 +H 3.91454 -0.09340 -1.60007 +H 1.34401 1.12591 -2.28968 +H 2.69544 1.09280 -3.19216 +H 2.49954 1.40201 1.71306 +H 3.44664 1.97290 0.32455 +H 5.05579 0.09138 0.54965 +H 4.51337 0.06250 2.24428 +H 3.60246 -1.91506 0.30580 +H 2.62137 -1.43634 1.70510 + +20 +-1933.61 +C 0.99047 0.02776 -0.01070 +C 2.50808 0.00063 0.04163 +C 3.10026 1.08986 0.91948 +N 4.46954 0.61736 1.15125 +C 4.34147 -0.83221 1.38977 +C 5.58624 -1.58119 0.93404 +C 3.07600 -1.27883 0.64868 +H 0.61109 -0.79139 -0.62923 +H 0.63615 0.97119 -0.44106 +H 0.55225 -0.07159 0.98813 +H 2.89781 0.10859 -0.97981 +H 2.57062 1.18431 1.87490 +H 3.09524 2.06736 0.42727 +H 5.01037 0.76740 0.29815 +H 4.20745 -0.99728 2.46606 +H 5.76672 -1.44908 -0.13879 +H 5.48081 -2.65419 1.12682 +H 6.47346 -1.22912 1.47178 +H 3.27253 -2.02179 -0.13200 +H 2.37160 -1.72374 1.36219 + +18 +-1792.47 +C 0.93424 0.01831 -0.09079 +C 2.44116 -0.04712 0.16754 +C 3.16185 1.22765 -0.33620 +N 3.39446 1.20487 -1.78456 +C 4.25114 0.07525 -2.15530 +C 3.84732 -1.22078 -1.51432 +C 3.01305 -1.29170 -0.46529 +H 0.49553 0.89194 0.40381 +H 0.43148 -0.87142 0.30612 +H 0.70500 0.08438 -1.15986 +H 2.59852 -0.11196 1.25132 +H 2.56732 2.11423 -0.08606 +H 4.12134 1.34112 0.18509 +H 3.85068 2.06927 -2.06938 +H 5.29359 0.29029 -1.89059 +H 4.21114 -0.03962 -3.24361 +H 4.25930 -2.13119 -1.93847 +H 2.73524 -2.25567 -0.04971 + +13 +-1424.93 +C 1.03249 -0.01267 0.06085 +C 2.52508 0.02072 -0.00967 +C 3.22129 1.22519 -0.05568 +N 4.57193 1.29253 -0.13429 +C 5.20573 0.10031 -0.17064 +C 4.52312 -1.10306 -0.13108 +N 3.17402 -1.16948 -0.05115 +H 0.61182 0.98391 0.23093 +H 0.71101 -0.65938 0.88411 +H 0.62451 -0.40396 -0.87679 +H 2.71063 2.18123 -0.02978 +H 6.28688 0.13665 -0.23405 +H 5.04476 -2.05214 -0.16356 + +15 +-1558.05 +C 0.95730 0.05610 -0.00771 +N 2.39485 -0.02473 -0.00087 +C 3.26176 1.02633 0.00313 +N 4.50991 0.61582 0.00917 +C 4.44535 -0.75899 0.00912 +C 5.68341 -1.56792 0.01504 +C 3.13161 -1.17546 0.00281 +H 0.64803 1.10437 0.00283 +H 0.57786 -0.45225 0.88231 +H 0.58794 -0.43174 -0.91328 +H 2.94146 2.06002 0.00140 +H 5.45830 -2.63895 0.02337 +H 6.28345 -1.33805 0.90082 +H 6.28288 -1.35156 -0.87451 +H 2.68223 -2.15814 0.00070 + +19 +-1800.01 +C 0.96832 0.02883 0.08387 +C 2.49381 0.02317 -0.05382 +C 3.02118 -1.33207 -0.59635 +N 2.71738 -1.55558 -2.01754 +C 3.18607 -0.41594 -2.81775 +C 2.67293 0.94289 -2.29591 +N 2.96043 1.17137 -0.86589 +H 0.61609 0.99011 0.47463 +H 0.64834 -0.74854 0.78676 +H 0.45788 -0.15794 -0.86647 +H 2.90469 0.15940 0.95406 +H 2.59305 -2.15453 -0.01211 +H 4.10889 -1.37704 -0.45410 +H 3.17610 -2.40791 -2.33514 +H 4.28309 -0.41016 -2.83198 +H 2.85258 -0.55101 -3.85173 +H 3.14233 1.74728 -2.87385 +H 1.59477 1.03001 -2.47411 +H 3.97389 1.22658 -0.76413 + +19 +-1786.07 +C 0.91869 -0.12460 0.19160 +C 2.42318 0.02467 -0.02744 +C 2.82931 -0.02493 -1.51683 +N 2.35599 1.14620 -2.25742 +C 3.09261 1.12665 0.83771 +C 4.13233 0.05719 1.19422 +N 3.16135 -0.98058 0.79585 +H 0.66723 -0.19155 1.25680 +H 0.53547 -1.02814 -0.29630 +H 0.37385 0.73467 -0.21419 +H 2.43318 -0.93280 -1.98742 +H 3.92004 -0.06425 -1.61863 +H 1.33694 1.13579 -2.29552 +H 2.66952 1.07727 -3.22559 +H 2.49893 1.46331 1.69625 +H 3.48020 2.00434 0.31363 +H 5.03402 0.08166 0.57166 +H 4.43178 0.02320 2.24551 +H 3.56381 -1.76191 0.28202 + +17 +-1683.16 +C 1.05439 0.06340 0.02661 +C 2.57387 0.00029 -0.04613 +C 3.07461 -1.21200 -0.85370 +N 3.37400 -0.70928 -2.22863 +C 3.36880 0.59108 -2.09765 +C 3.61777 1.49110 -3.26673 +N 3.08517 1.08846 -0.85300 +H 0.73049 0.97820 0.53512 +H 0.65709 -0.79325 0.58087 +H 0.59857 0.06382 -0.97049 +H 3.00204 0.01224 0.96075 +H 2.33932 -2.02200 -0.89574 +H 4.00221 -1.60832 -0.42423 +H 3.59409 2.53963 -2.95951 +H 2.84755 1.32034 -4.02384 +H 4.59656 1.26373 -3.69746 +H 2.64410 1.99711 -0.78513 + +15 +-1643.64 +C 0.98098 -1.36740 0.09571 +C -0.50529 -1.51193 0.01596 +C -1.48681 -0.60543 -0.03217 +C -1.39331 0.82775 0.00156 +C -0.30400 1.60024 0.00156 +C 1.07920 1.21358 -0.03262 +C 1.60993 -0.01271 0.01555 +H 1.40564 -1.96696 -0.71984 +H 1.31473 -1.83805 1.02885 +H -0.82301 -2.55500 -0.00539 +H -2.50930 -0.97913 -0.08900 +H -2.35916 1.33203 0.02732 +H -0.46054 2.67876 0.02712 +H 1.77057 2.05506 -0.08983 +H 2.69954 -0.05868 -0.00637 + +17 +-1670.44 +C 0.99104 0.03524 -0.08277 +C 2.50718 -0.00840 0.05676 +C 2.98731 -1.32086 0.71695 +N 3.55432 -0.84045 1.95816 +C 3.51764 -1.65936 3.14348 +C 3.44764 0.51222 1.97949 +N 2.92365 1.11422 0.95315 +H 0.63583 -0.77073 -0.73234 +H 0.66922 0.99046 -0.51061 +H 0.50088 -0.06912 0.89208 +H 2.97550 0.12076 -0.92597 +H 3.76957 -1.79261 0.11101 +H 2.17678 -2.04111 0.86816 +H 3.54093 -2.72381 2.88843 +H 2.60742 -1.46570 3.72080 +H 4.38362 -1.44830 3.77847 +H 3.81435 1.03011 2.87946 + +15 +-1566.63 +C 0.95578 -0.01065 -0.00762 +C 2.43131 0.05026 -0.00040 +C 3.31414 1.10502 0.00430 +N 4.60991 0.65909 0.01038 +C 4.53601 -0.65513 0.00953 +C 5.67506 -1.60235 0.01458 +N 3.22693 -1.06776 0.00277 +H 0.52074 0.99409 0.00129 +H 0.58669 -0.54673 0.87309 +H 0.59494 -0.52762 -0.90300 +H 3.08786 2.16394 0.00360 +H 5.33679 -2.64309 0.02311 +H 6.29722 -1.43815 0.89935 +H 6.29399 -1.45140 -0.87478 +H 2.91211 -2.02728 0.00071 + +15 +-1556.12 +C 0.98236 0.04809 -0.00996 +N 2.42297 -0.00924 -0.00178 +C 3.25131 1.07711 0.00896 +N 4.51480 0.72046 0.01465 +C 4.50113 -0.64878 0.00713 +C 3.20924 -1.13596 -0.00330 +C 2.71288 -2.53157 -0.01450 +H 0.65581 1.09123 -0.00405 +H 0.60976 -0.45906 0.88353 +H 0.62062 -0.44579 -0.91523 +H 2.88842 2.09670 0.01218 +H 5.42266 -1.21670 0.00946 +H 1.62103 -2.59135 -0.00810 +H 3.08206 -3.07050 0.86419 +H 3.07114 -3.05218 -0.90862 + +19 +-1780.42 +C 0.97132 -0.08608 0.00245 +C 2.48585 0.02675 0.04030 +C 3.19912 1.13722 0.87911 +N 2.42571 1.50039 2.07955 +C 4.19495 0.00262 1.24262 +N 3.10990 -0.98208 0.95151 +C 3.63937 -2.10972 0.19198 +H 0.66532 -0.96629 -0.57344 +H 0.53668 0.79358 -0.48342 +H 0.52965 -0.17393 1.00055 +H 2.87708 0.01149 -0.98963 +H 3.60466 1.98587 0.32498 +H 2.15105 0.66755 2.60763 +H 1.55463 1.98345 1.86905 +H 5.06154 -0.03652 0.56966 +H 4.56586 -0.01785 2.27281 +H 2.81583 -2.73546 -0.16838 +H 4.26190 -2.73532 0.84078 +H 4.24387 -1.81562 -0.67435 + +17 +-1670.53 +C 1.02973 0.00382 0.14682 +C 2.53516 0.04172 -0.07658 +C 3.03328 -1.17239 -0.89441 +N 3.59130 -0.65019 -2.17999 +C 3.47350 0.63776 -2.06472 +N 2.87704 1.14661 -0.95616 +C 3.20521 2.44216 -0.41172 +H 0.69197 0.90031 0.67646 +H 0.74734 -0.87086 0.74143 +H 0.48417 -0.03970 -0.80291 +H 3.06609 0.09995 0.88081 +H 2.23852 -1.89518 -1.10382 +H 3.83225 -1.69194 -0.35451 +H 3.83195 1.36034 -2.81442 +H 2.66138 2.62885 0.52081 +H 2.93354 3.22931 -1.12065 +H 4.27627 2.51486 -0.20429 + +13 +-1428.22 +C 0.97874 -0.00456 0.00379 +C 2.46769 0.00638 0.00199 +C 3.19172 1.18208 0.00346 +N 4.53762 1.23528 0.00352 +C 5.16456 0.04935 0.00255 +N 4.57504 -1.15553 0.00171 +C 3.22764 -1.14553 0.00176 +H 0.58535 -1.02646 -0.01171 +H 0.59395 0.51509 -0.87971 +H 0.59662 0.48808 0.90371 +H 2.69732 2.14988 0.00469 +H 6.24878 0.06628 0.00250 +H 2.76675 -2.12964 0.00153 + +15 +-1532.33 +C 0.88869 0.00655 0.10008 +C 2.23021 0.01058 -0.01168 +C 2.99730 1.28997 -0.11920 +N 4.33725 1.09231 0.37502 +C 4.97626 -0.04560 -0.00776 +N 4.44192 -1.17651 -0.26796 +C 3.00046 -1.28401 -0.02446 +H 0.31254 0.92656 0.10938 +H 0.33387 -0.92439 0.17720 +H 2.51844 2.08941 0.45710 +H 3.04093 1.60789 -1.16735 +H 4.90289 1.93324 0.35786 +H 6.06759 0.08581 -0.10277 +H 2.58410 -1.93745 -0.80027 +H 2.86168 -1.79422 0.93692 + +15 +-1541.07 +C 1.05646 -0.03057 0.12783 +C 2.39395 -0.00960 0.02267 +C 3.23402 1.23944 -0.07891 +N 4.39320 0.74329 -0.77282 +C 4.51289 -0.60620 -0.67204 +N 5.59418 -1.25108 -0.94166 +C 3.24631 -1.24552 -0.15218 +H 0.50746 -0.96749 0.14143 +H 0.47937 0.88632 0.19558 +H 3.51094 1.60036 0.91650 +H 2.74367 2.03381 -0.64751 +H 5.25224 1.27666 -0.77303 +H 5.45578 -2.25457 -0.78431 +H 2.84407 -1.94620 -0.88800 +H 3.45139 -1.73871 0.80192 + +15 +-1540.23 +C 0.98416 0.05961 0.01411 +C 2.48096 0.02797 -0.00747 +C 3.20693 1.15892 -0.00969 +N 4.57554 1.20179 -0.04595 +C 5.16278 0.05326 0.00274 +N 4.57401 -1.17180 0.09575 +C 3.14429 -1.31723 -0.03446 +H 0.56490 -0.95186 -0.00195 +H 0.59619 0.59094 -0.86114 +H 0.62109 0.55399 0.92105 +H 2.71793 2.12997 0.00703 +H 6.26416 0.00039 -0.02285 +H 5.13695 -1.99702 -0.05808 +H 2.77595 -1.93579 0.79064 +H 2.91142 -1.82693 -0.97533 + +15 +-1545.97 +C 1.01731 0.00483 0.13027 +C 2.49306 0.00332 -0.02456 +C 3.30886 -1.05465 -0.14661 +N 4.59813 -0.64074 -0.28080 +C 4.68156 0.72203 -0.27835 +N 5.72538 1.45654 -0.42471 +C 3.28197 1.30353 -0.07660 +H 0.61356 -1.01261 0.13068 +H 0.54934 0.55291 -0.69272 +H 0.73267 0.48234 1.07254 +H 3.05520 -2.10520 -0.15458 +H 5.35943 -1.27765 -0.45308 +H 6.54420 0.85729 -0.54703 +H 3.00103 1.92697 -0.92907 +H 3.23040 1.85901 0.86310 + +17 +-1785.27 +C -1.45578 0.66229 0.24129 +C -1.42232 -0.78660 -0.23033 +C -0.27785 -1.57309 0.32749 +C 0.99390 -1.17437 0.45863 +C 1.59104 0.05308 -0.00067 +C 1.00445 1.19335 -0.39088 +C -0.44588 1.56328 -0.46106 +H -2.45798 1.06616 0.04809 +H -1.31016 0.71261 1.32811 +H -1.42585 -0.85389 -1.32471 +H -2.34716 -1.26815 0.11153 +H -0.53042 -2.57060 0.68420 +H 1.69868 -1.87459 0.90656 +H 2.68034 0.01953 -0.03587 +H 1.67117 1.98919 -0.72459 +H -0.54983 2.56947 -0.03382 +H -0.71972 1.65352 -1.51990 + +19 +-1781.18 +C 0.88091 -0.10529 0.13881 +C 2.39523 -0.01294 -0.04214 +C 2.83275 -0.05169 -1.51325 +N 2.34496 1.10616 -2.26250 +C 3.08855 1.05953 0.83581 +N 4.08293 0.05169 1.26131 +C 3.17058 -1.02734 0.84028 +H 0.60481 -0.16237 1.19773 +H 0.48206 -0.99759 -0.35524 +H 0.37577 0.77152 -0.27828 +H 2.46900 -0.96842 -1.99198 +H 3.92621 -0.06688 -1.59051 +H 1.33048 1.05682 -2.35028 +H 2.70488 1.06345 -3.21609 +H 2.48409 1.43775 1.66930 +H 3.51461 1.92028 0.31067 +H 4.94344 0.09428 0.71477 +H 3.65781 -1.85486 0.31450 +H 2.60102 -1.45060 1.67667 + +17 +-1654.05 +C 1.00804 0.05733 -0.22122 +C 2.50389 -0.05335 0.02670 +C 2.91081 -1.30327 0.79734 +N 2.87457 -0.80040 2.17232 +C 3.54773 -1.67256 3.12238 +N 3.14675 0.52973 2.22594 +C 2.92765 0.97447 1.03179 +H 0.66457 -0.74600 -0.88144 +H 0.76595 1.01575 -0.69392 +H 0.43249 0.00105 0.70993 +H 3.07112 0.06393 -0.90080 +H 3.92846 -1.59747 0.51379 +H 2.23397 -2.14882 0.63781 +H 3.16774 -2.69740 3.04970 +H 3.36153 -1.33111 4.14676 +H 4.63073 -1.68658 2.95828 +H 3.02428 2.03208 0.74940 + +17 +-1673.28 +C 0.91523 -0.01251 0.06350 +C 2.44592 0.01595 0.07943 +C 2.95849 1.30372 -0.56844 +N 4.18223 1.06765 -1.30614 +C 4.17908 -0.03175 -2.11066 +N 3.59542 -1.14672 -1.87161 +C 3.03170 -1.27131 -0.52116 +H 0.50564 0.88981 0.53043 +H 0.53715 -0.87502 0.62296 +H 0.52868 -0.07480 -0.95923 +H 2.74081 0.03284 1.13747 +H 3.13280 2.06797 0.19716 +H 2.21343 1.71789 -1.25984 +H 4.55889 1.90649 -1.73694 +H 4.72198 0.12311 -3.05870 +H 2.27485 -2.06434 -0.54205 +H 3.82828 -1.64311 0.13639 + +17 +-1686.34 +C 0.99136 0.01077 0.02078 +C 2.50990 -0.03265 0.02148 +C 3.14060 1.13529 0.80008 +N 4.41743 0.58323 1.18700 +C 4.34729 -0.76944 1.30494 +N 5.21089 -1.49594 1.91613 +C 3.07370 -1.29689 0.69585 +H 0.58157 -0.83765 -0.53695 +H 0.63166 0.93202 -0.44899 +H 0.58893 -0.02852 1.03868 +H 2.87093 -0.00131 -1.01561 +H 2.55784 1.39459 1.69084 +H 3.25859 2.02557 0.17589 +H 4.99651 1.06079 1.86772 +H 4.92721 -2.48061 1.88882 +H 3.28072 -2.09450 -0.02228 +H 2.42759 -1.67453 1.49466 + +16 +-1683.09 +C 0.93636 0.07457 -0.00966 +C 2.42253 0.02563 -0.00172 +C 3.27439 1.11338 0.00859 +N 4.56294 0.65563 0.01317 +C 4.55802 -0.71179 0.00589 +C 3.24605 -1.14594 -0.00346 +C 2.80266 -2.56547 -0.01369 +H 0.57192 1.10701 -0.00220 +H 0.53272 -0.43300 0.87225 +H 0.54293 -0.41677 -0.90527 +H 3.06888 2.17548 0.01300 +H 5.39047 1.23755 0.02067 +H 5.48777 -1.26506 0.00789 +H 1.71198 -2.65053 -0.00875 +H 3.18574 -3.08996 0.86774 +H 3.17679 -3.07402 -0.90819 + +15 +-1552.82 +C 0.93166 0.04674 -0.00644 +C 2.41584 0.00485 -0.00005 +C 3.27110 1.09318 0.00109 +N 4.56184 0.63010 0.00887 +C 4.55494 -0.73999 0.01224 +C 3.24625 -1.14281 0.00743 +N 2.84799 -2.41845 0.01016 +H 0.56254 1.07709 0.00172 +H 0.53078 -0.46358 0.87429 +H 0.53991 -0.44612 -0.90201 +H 3.06904 2.15539 -0.00231 +H 5.39061 1.20961 0.01213 +H 5.48011 -1.29694 0.01892 +H 1.87162 -2.68655 -0.03029 +H 3.50244 -3.19213 -0.02058 + +16 +-1684.48 +C 0.95219 -0.02824 -0.00996 +C 2.43316 0.04987 -0.00015 +C 3.28049 1.13878 0.00773 +C 4.61790 0.65678 0.01534 +C 5.85943 1.47150 0.02570 +C 4.53730 -0.72112 0.01211 +N 3.21519 -1.07852 0.00238 +H 0.50650 0.97118 -0.00162 +H 0.58932 -0.56877 0.87036 +H 0.60042 -0.54920 -0.90642 +H 2.96983 2.17532 0.00795 +H 5.63118 2.54190 0.01146 +H 6.47397 1.24370 -0.85122 +H 6.44712 1.26130 0.92513 +H 5.31049 -1.47878 0.01552 +H 2.86967 -2.02942 -0.00194 + +15 +-1554.3 +C 0.92539 0.04878 -0.00688 +C 2.40860 0.00011 -0.00056 +C 3.27913 1.07317 0.00497 +N 4.56105 0.58634 0.00760 +C 4.53269 -0.78038 0.00418 +N 5.66682 -1.49352 0.00375 +C 3.21592 -1.17423 -0.00068 +H 0.56055 1.08091 0.00326 +H 0.52295 -0.46250 0.87341 +H 0.53160 -0.44208 -0.90260 +H 3.09692 2.13935 0.00604 +H 5.39990 1.14694 0.00927 +H 5.64985 -2.50934 0.02998 +H 6.59579 -1.08780 0.04415 +H 2.86370 -2.19688 -0.00508 + +15 +-1553.34 +C 0.91293 0.08358 -0.00856 +C 2.39392 0.05167 -0.00244 +C 3.26026 1.12311 0.00689 +N 4.51792 0.60024 0.00933 +N 4.54014 -0.73938 0.00221 +C 3.24610 -1.08729 -0.00494 +C 2.87458 -2.52376 -0.01442 +H 0.53743 1.11194 -0.00062 +H 0.51498 -0.42856 0.87317 +H 0.52285 -0.41207 -0.90319 +H 3.09478 2.19067 0.01186 +H 5.40367 1.09468 0.01561 +H 1.78861 -2.65833 -0.01050 +H 3.27949 -3.02972 0.86800 +H 3.27159 -3.01559 -0.90835 + +13 +-1365.11 +C 0.93093 0.06132 0.18153 +C 2.23913 0.05260 -0.07952 +C 3.09974 1.22713 0.03585 +N 4.33164 0.96290 -0.28830 +N 4.45137 -0.34147 -0.76796 +C 4.37349 -1.29186 0.33374 +C 3.14214 -1.00357 -0.48841 +H 0.34095 -0.84488 0.08860 +H 0.41596 0.96573 0.48920 +H 2.72045 2.18898 0.40560 +H 4.88285 -2.23331 0.16841 +H 4.46087 -0.91005 1.34391 +H 2.82273 -1.70267 -1.24932 + +17 +-1779.98 +C 1.11463 1.20083 -0.31865 +C -0.18141 1.55909 0.40120 +C -1.38164 0.83211 -0.11255 +C -1.51279 -0.49887 -0.19662 +C -0.54544 -1.58000 0.18436 +C 0.93113 -1.30653 0.15788 +C 1.62868 -0.18501 -0.07585 +H 1.88494 1.90035 0.03168 +H 1.02083 1.36438 -1.39925 +H -0.08872 1.39961 1.48273 +H -0.35729 2.63420 0.26778 +H -2.22374 1.45287 -0.41296 +H -2.47128 -0.87416 -0.55538 +H -0.71556 -2.41467 -0.50893 +H -0.81719 -1.95041 1.18010 +H 1.52324 -2.20643 0.33242 +H 2.71521 -0.26943 -0.08821 + +15 +-1502.63 +C 1.00099 -0.08659 0.10192 +C 2.47278 0.14177 -0.17082 +C 3.02784 1.26583 0.63832 +N 4.04359 0.94850 1.37570 +N 4.42077 -0.35995 1.17055 +C 3.47277 -1.25957 1.81537 +C 3.35335 -0.94560 0.33821 +H 0.65286 -1.00290 -0.38610 +H 0.40554 0.75203 -0.27480 +H 0.79035 -0.17723 1.17335 +H 2.64854 0.34508 -1.23179 +H 2.58996 2.27257 0.59794 +H 3.87351 -2.22550 2.09760 +H 2.78034 -0.83567 2.53172 +H 3.65957 -1.67842 -0.39349 + +15 +-1525.86 +C 0.91703 0.06417 0.06214 +C 2.42742 0.00739 0.13314 +C 3.04652 1.09501 -0.67764 +N 3.77039 0.66288 -1.65615 +N 3.74830 -0.76396 -1.62978 +C 3.00954 -1.13790 -0.63073 +C 2.76765 -2.55963 -0.26132 +H 0.54233 1.00145 0.48688 +H 0.46909 -0.76629 0.61732 +H 0.55755 0.00243 -0.97161 +H 2.80173 0.03489 1.15876 +H 2.89096 2.15602 -0.43925 +H 3.33412 -3.22485 -0.91822 +H 1.70309 -2.78797 -0.35417 +H 3.08149 -2.72327 0.77283 + +17 +-1661.29 +C 0.96346 0.03110 -0.05893 +C 2.48265 -0.03153 -0.01844 +C 3.01985 -1.27210 0.68458 +N 3.19708 -0.77921 2.04676 +N 3.43744 0.55501 2.06921 +C 3.02845 1.00693 0.92334 +C 3.08648 2.45274 0.55896 +H 0.56011 -0.79042 -0.65939 +H 0.62686 0.97358 -0.50353 +H 0.52418 -0.03093 0.94272 +H 2.91397 0.08686 -1.01703 +H 3.99113 -1.55741 0.26427 +H 2.34594 -2.13179 0.63775 +H 3.88838 -1.30892 2.57971 +H 2.71608 2.60747 -0.45724 +H 4.12123 2.79994 0.61923 +H 2.47302 3.02758 1.25734 + +15 +-1546.91 +C 0.99904 -0.01296 -0.00912 +N 2.44048 0.02493 0.00069 +C 3.23469 1.13370 0.00769 +C 4.53597 0.67882 0.01587 +C 5.78647 1.46892 0.02581 +C 4.40602 -0.72860 0.01304 +N 3.13247 -1.12767 0.00359 +H 0.60718 1.00793 -0.00180 +H 0.66087 -0.54797 0.88252 +H 0.67296 -0.53079 -0.91527 +H 2.82038 2.13222 0.00625 +H 5.57829 2.54395 0.01194 +H 6.39757 1.23087 -0.85106 +H 6.37189 1.24853 0.92453 +H 5.18856 -1.47687 0.01744 + +15 +-1515.17 +C 0.83687 0.03074 0.10184 +C 2.17595 0.00293 -0.00493 +C 3.00296 1.24899 -0.15985 +N 4.30981 1.05465 0.47025 +N 5.08301 0.01735 0.05769 +C 4.43326 -1.09151 -0.14111 +C 2.94404 -1.28981 0.05210 +H 0.28393 0.96504 0.06934 +H 0.25945 -0.88164 0.22360 +H 2.50709 2.10581 0.30845 +H 3.13845 1.47523 -1.22349 +H 4.84410 1.92452 0.43026 +H 5.01073 -1.98183 -0.43822 +H 2.60102 -1.96912 -0.73650 +H 2.80386 -1.78656 1.01861 + +17 +-1659.76 +C 0.92600 0.00578 0.30468 +C 2.43672 0.02221 0.07277 +C 2.83271 1.23681 -0.76523 +N 4.21955 1.06785 -1.18349 +N 4.52468 0.00838 -1.96907 +C 3.91268 -1.09738 -1.67752 +C 2.90898 -1.28668 -0.56849 +H 0.59556 0.92803 0.79402 +H 0.63880 -0.83746 0.94107 +H 0.38189 -0.08585 -0.64271 +H 2.92363 0.10807 1.05419 +H 2.73969 2.14816 -0.16460 +H 2.18699 1.35299 -1.64293 +H 4.56770 1.92766 -1.61325 +H 4.15208 -1.99160 -2.27684 +H 2.07178 -1.85409 -0.99101 +H 3.37256 -1.93311 0.18705 + +18 +-1767.17 +C 1.05178 -0.05106 -0.02525 +C 2.53896 -0.03539 -0.09729 +N 3.22040 -0.53985 -1.27798 +C 3.26024 0.90830 -1.03737 +C 4.57731 1.57531 -0.65738 +C 5.93397 0.97518 -0.94536 +C 5.48567 2.19012 -1.69800 +H 0.70386 0.70509 0.68522 +H 0.70045 -1.02839 0.31976 +H 0.58566 0.15571 -0.99435 +H 3.00396 -0.26472 0.85449 +H 2.56703 -0.75410 -2.03171 +H 2.63138 1.50068 -1.70011 +H 4.51243 2.13659 0.27587 +H 5.97506 0.03252 -1.47966 +H 6.70682 1.09107 -0.19511 +H 5.95708 3.13692 -1.46334 +H 5.22686 2.06649 -2.74310 + +17 +-1634.2 +C 0.96020 0.08631 -0.16525 +C 2.43272 0.05383 0.05141 +N 3.27118 -0.81229 -0.76071 +C 3.38241 0.64100 -0.97136 +C 4.68858 1.32423 -0.58884 +C 5.95471 1.14299 -1.39157 +N 5.21113 2.39232 -1.44919 +H 0.54272 1.01349 0.24010 +H 0.48394 -0.75382 0.35051 +H 0.69308 0.03029 -1.22605 +H 2.69699 0.12152 1.10004 +H 2.74989 -1.23280 -1.53150 +H 2.93874 0.99364 -1.90157 +H 4.82749 1.48827 0.47806 +H 5.91248 0.51414 -2.27212 +H 6.90167 1.15378 -0.86781 +H 5.66551 3.11254 -0.88585 + +18 +-1771.69 +C 0.99173 0.08482 -0.12207 +C 2.46903 0.09220 0.06143 +N 3.31639 -0.72427 -0.79445 +C 3.37198 0.73027 -0.97039 +C 4.57907 1.44356 -0.51974 +C 4.33678 2.75287 0.18507 +C 5.83491 1.01431 -0.73724 +H 0.55730 0.99228 0.30891 +H 0.55148 -0.77766 0.38824 +H 0.70318 0.04024 -1.17765 +H 2.75523 0.12758 1.10629 +H 2.78753 -1.14952 -1.55586 +H 2.93104 1.11205 -1.88587 +H 3.74770 3.42207 -0.45105 +H 5.27030 3.26854 0.43465 +H 3.78736 2.58932 1.11792 +H 6.01754 0.07466 -1.25057 +H 6.70154 1.57220 -0.40001 + +18 +-1769.81 +C 0.89769 -0.37186 -0.09342 +C 2.35434 -0.44256 -0.39023 +N 2.84294 -0.23597 -1.74938 +C 3.11941 0.80647 -0.75737 +C 4.52478 1.00820 -0.26822 +C 4.60719 1.33399 1.19864 +C 5.06093 2.48916 1.69725 +H 0.74095 -0.03780 0.93783 +H 0.44021 -1.36075 -0.20282 +H 0.36940 0.32239 -0.75712 +H 2.85900 -1.20838 0.18768 +H 2.08987 0.05145 -2.37674 +H 2.57998 1.74052 -0.86960 +H 4.98454 1.80795 -0.86309 +H 5.12844 0.10906 -0.44890 +H 4.28352 0.55354 1.88431 +H 5.40396 3.29469 1.05526 +H 5.10163 2.65160 2.77059 + +19 +-1922.25 +C 1.71062 -0.14406 -0.04080 +C 0.82151 -1.25326 0.51395 +C -0.43223 -1.53803 -0.30988 +C -1.54002 -0.53304 -0.16654 +C -1.43514 0.76250 0.16962 +C -0.17584 1.56019 0.35639 +C 0.99651 1.11831 -0.51689 +H 2.30049 -0.53950 -0.87779 +H 2.43791 0.12798 0.73517 +H 1.42195 -2.16994 0.57180 +H 0.54046 -1.01553 1.54795 +H -0.83212 -2.50192 0.03281 +H -0.18472 -1.66476 -1.37033 +H -2.54129 -0.93289 -0.32046 +H -2.35854 1.32935 0.28440 +H 0.10160 1.57530 1.41703 +H -0.41142 2.59744 0.08346 +H 1.73443 1.92933 -0.55753 +H 0.65409 0.97541 -1.54994 + +19 +-1917. +C -0.92068 0.00119 -1.15376 +C -0.60427 1.05040 -0.04133 +C -1.20366 -0.00145 0.93594 +C -0.60444 -1.05107 -0.04390 +C 0.88847 -1.27668 0.21850 +C 1.68136 -0.00049 -0.08568 +C 0.88933 1.27489 0.22162 +H -1.96572 0.00175 -1.48860 +H -0.27914 0.00216 -2.03898 +H -1.16801 1.98637 -0.10050 +H -0.81749 -0.00280 1.95918 +H -2.30000 -0.00131 0.98151 +H -1.16859 -1.98665 -0.10550 +H 1.04068 -1.57716 1.26231 +H 1.26463 -2.09439 -0.40726 +H 1.92714 0.00062 -1.15574 +H 2.64121 -0.00143 0.44169 +H 1.26527 2.09395 -0.40203 +H 1.04121 1.57276 1.26612 + +16 +-1612.58 +C 1.21524 -0.13762 0.20416 +C 2.68683 -0.07312 -0.01649 +N 3.25513 -0.52038 -1.28180 +C 3.28038 0.91865 -0.99246 +C 4.57415 1.59791 -0.65502 +C 5.03379 2.18047 -1.89376 +C 5.41263 2.66061 -2.91475 +H 0.92277 0.57114 0.98546 +H 0.92530 -1.14156 0.53073 +H 0.64718 0.10356 -0.70088 +H 3.25001 -0.33353 0.87225 +H 2.53291 -0.72899 -1.97339 +H 2.58960 1.54947 -1.54348 +H 5.30959 0.89573 -0.24752 +H 4.39576 2.37179 0.09877 +H 5.75447 3.08388 -3.83096 + +19 +-1785.39 +C 1.00296 -0.10866 -0.04676 +C 2.49216 -0.11822 -0.05317 +N 3.21904 -0.59449 -1.22521 +C 3.26001 0.83968 -0.93381 +C 4.54848 1.44765 -0.46369 +C 4.29785 2.52457 0.59493 +N 5.54217 3.17408 0.99505 +H 0.63736 0.65886 0.64266 +H 0.62029 -1.07746 0.28869 +H 0.58365 0.09935 -1.03694 +H 2.91046 -0.39263 0.90811 +H 2.58949 -0.78919 -2.00541 +H 2.71464 1.48763 -1.61025 +H 5.06091 1.88703 -1.32901 +H 5.21674 0.67783 -0.05663 +H 3.82496 2.07788 1.47703 +H 3.60753 3.28158 0.20687 +H 6.19542 2.47463 1.34734 +H 5.35838 3.80875 1.77091 + +19 +-1786.83 +C 1.19149 -0.12743 -0.11653 +C 2.65987 0.12466 -0.14125 +N 3.46774 -0.36315 -1.24930 +C 3.32437 1.10637 -1.10031 +C 2.49753 1.84253 -2.12523 +C 4.54285 1.86475 -0.60436 +N 5.60079 1.75578 -1.60545 +H 0.67828 0.69620 0.38932 +H 0.98034 -1.04733 0.43911 +H 0.75824 -0.23973 -1.11499 +H 3.09420 0.00739 0.84732 +H 2.89346 -0.69562 -2.02417 +H 1.72791 1.21289 -2.58244 +H 3.12948 2.21793 -2.93710 +H 1.99958 2.69861 -1.65842 +H 4.90355 1.45251 0.34495 +H 4.29633 2.91811 -0.43311 +H 5.70467 0.75946 -1.81428 +H 6.48200 2.04755 -1.18876 + +15 +-1522.96 +C 1.04407 -0.00964 -0.04647 +C 2.53386 -0.00290 -0.03907 +N 3.27029 -0.61215 -1.13992 +C 3.31153 0.84779 -1.02074 +C 4.57139 1.52435 -0.56785 +C 5.24004 1.95880 -1.79971 +N 5.76379 2.33372 -2.76536 +H 0.66379 0.78338 0.60502 +H 0.66851 -0.96682 0.32889 +H 0.63188 0.14916 -1.04866 +H 2.94224 -0.17237 0.95083 +H 2.64820 -0.89803 -1.90007 +H 2.74030 1.42368 -1.74313 +H 5.21519 0.85387 0.01137 +H 4.32449 2.38723 0.05897 + +18 +-1778.55 +C 1.00337 0.00302 0.01927 +C 2.52139 -0.00869 0.06659 +N 3.04827 -1.06533 0.94253 +C 3.89126 -0.27160 1.86939 +C 4.58492 0.78881 0.95196 +C 3.09999 1.21759 0.75333 +C 2.97184 0.92305 2.28028 +H 0.62526 -0.90407 -0.46397 +H 0.64707 0.86705 -0.55151 +H 0.55041 0.06317 1.01384 +H 2.92027 -0.11056 -0.95048 +H 3.57530 -1.73638 0.38441 +H 4.46368 -0.80213 2.62792 +H 5.12229 0.41424 0.07432 +H 5.22801 1.51454 1.46476 +H 2.89137 2.21875 0.38039 +H 3.42628 1.66594 2.94734 +H 1.98159 0.67622 2.67347 + +15 +-1531.87 +C 0.98211 -0.01934 0.28320 +C 2.45613 -0.04009 0.03052 +N 3.12189 1.06407 -0.21595 +C 4.50114 0.69403 -0.47175 +C 5.33591 0.01388 0.57531 +C 4.52866 -0.82506 -0.36440 +N 3.16815 -1.22867 0.00443 +H 0.59737 -1.03438 0.41018 +H 0.47538 0.45540 -0.56142 +H 0.77985 0.55810 1.18937 +H 5.02991 1.23819 -1.24199 +H 6.41114 0.02542 0.44583 +H 5.01762 0.09531 1.60765 +H 5.00425 -1.38748 -1.15551 +H 2.70839 -2.02597 -0.41815 + +20 +-1907.96 +C 1.06109 0.05147 -0.07517 +C 2.54844 0.06399 -0.03724 +N 3.41336 -0.62175 -0.99088 +C 2.77917 -1.30977 -2.10268 +C 3.42299 0.84816 -1.02077 +C 2.81969 1.62633 -2.16179 +C 4.66704 1.49873 -0.45776 +H 0.67045 0.73662 0.68594 +H 0.68458 -0.95022 0.15974 +H 0.63010 0.36070 -1.03076 +H 2.88938 -0.01073 0.99160 +H 2.71895 -2.37853 -1.86798 +H 3.39886 -1.21452 -3.00123 +H 1.76754 -0.98652 -2.35817 +H 1.92080 1.18018 -2.59242 +H 3.55042 1.73229 -2.97243 +H 2.54764 2.63273 -1.82257 +H 5.10373 0.91822 0.36280 +H 4.43124 2.49653 -0.07256 +H 5.42990 1.60152 -1.23722 + +20 +-1912.4 +C 0.97029 0.05744 0.01056 +C 2.48259 -0.06728 0.02861 +N 3.13330 0.94517 0.89838 +C 4.15803 -0.05326 1.27386 +C 3.16934 -1.18341 0.88111 +C 2.38760 -1.74858 2.06772 +C 3.79034 -2.30087 0.04730 +H 0.52438 -0.79752 -0.50974 +H 0.66294 0.96502 -0.52148 +H 0.53924 0.09934 1.01668 +H 2.86452 -0.01910 -1.00163 +H 2.55694 1.23869 1.68725 +H 5.06219 0.01023 0.65468 +H 4.46442 -0.01865 2.32422 +H 1.96637 -0.95800 2.69832 +H 3.03629 -2.36155 2.70347 +H 1.56050 -2.37934 1.72440 +H 4.37904 -1.90523 -0.78757 +H 3.01372 -2.94912 -0.37204 +H 4.45699 -2.91954 0.65719 + +18 +-1762.81 +C 0.90169 -0.11159 0.29314 +C 2.37514 0.12735 0.02303 +N 2.96455 1.15253 0.92889 +C 4.21357 0.35013 0.95816 +C 3.37851 -0.90405 0.61235 +C 3.98402 -1.85443 -0.35442 +C 4.94401 -2.69741 0.04400 +H 0.54111 -0.96488 -0.29107 +H 0.30699 0.76238 0.00611 +H 0.70531 -0.32408 1.34997 +H 2.54600 0.36836 -1.03581 +H 2.50725 1.20609 1.83982 +H 4.94064 0.66085 0.19755 +H 4.71632 0.32856 1.93002 +H 2.99138 -1.41672 1.50529 +H 3.63688 -1.86104 -1.38362 +H 5.30924 -2.71352 1.06638 +H 5.39095 -3.39680 -0.65628 + +16 +-1610.97 +C 0.99343 0.03473 0.05042 +C 2.50880 -0.02845 0.01437 +N 3.14680 0.99864 0.88789 +C 4.19252 -0.00124 1.22468 +C 3.18898 -1.12395 0.87939 +C 3.71930 -2.26960 0.16938 +C 4.15498 -3.22266 -0.41520 +H 0.56475 -0.81071 -0.49772 +H 0.63091 0.95441 -0.42086 +H 0.60414 0.00067 1.07383 +H 2.88028 0.02253 -1.01926 +H 2.57718 1.26774 1.69116 +H 5.07308 0.06397 0.57340 +H 4.52922 0.02754 2.26550 +H 2.58728 -1.41752 1.75166 +H 4.54215 -4.06934 -0.93492 + +17 +-1754.39 +C 0.83001 0.06161 -0.50585 +C 2.12902 -0.06051 0.23253 +C 2.58750 -1.44937 0.87183 +C 3.93985 -0.61850 0.92744 +C 3.51245 -0.21628 -0.54833 +C 3.62073 0.57963 1.75978 +C 2.41722 0.95535 1.30227 +H -0.02356 -0.02224 0.17498 +H 0.73002 -0.72734 -1.25864 +H 0.75616 1.02332 -1.02426 +H 2.57311 -2.32752 0.21570 +H 2.13878 -1.72013 1.83347 +H 4.88393 -1.13229 1.09637 +H 3.95451 0.69999 -0.95391 +H 3.56736 -1.00225 -1.31074 +H 4.21954 1.02596 2.53705 +H 1.80160 1.78223 1.61892 + +19 +-1781.33 +C 0.99911 0.06646 0.03261 +C 2.51370 -0.00826 0.02690 +N 3.14408 1.00772 0.91188 +C 4.16798 0.00271 1.28459 +C 3.16823 -1.10903 0.90240 +C 3.70668 -2.31188 0.14799 +N 4.43436 -3.20176 1.04855 +H 0.57473 -0.78389 -0.51120 +H 0.65291 0.98169 -0.45907 +H 0.58944 0.05049 1.04846 +H 2.90824 0.03558 -0.99793 +H 2.55683 1.28162 1.70110 +H 5.06874 0.05544 0.66137 +H 4.46953 0.02578 2.33587 +H 2.53175 -1.40741 1.74919 +H 4.36498 -2.00686 -0.67343 +H 2.87269 -2.86995 -0.29249 +H 5.28682 -2.74423 1.37016 +H 4.74146 -4.02580 0.53021 + +19 +-1787.88 +C 0.91567 0.02004 -0.14610 +C 2.41430 0.02191 0.03896 +N 2.85624 -0.09644 1.43861 +C 3.25931 -0.64371 -1.02309 +C 3.21781 0.86088 -0.93626 +C 4.41783 1.64537 -0.52267 +N 5.22506 1.88662 -1.71370 +H 0.63130 0.09661 -1.20180 +H 0.46558 0.86584 0.38482 +H 0.48291 -0.90571 0.24876 +H 3.83644 -0.36589 1.50053 +H 2.34316 -0.84135 1.91081 +H 2.76170 -1.10821 -1.86783 +H 4.17032 -1.15196 -0.73037 +H 2.65813 1.39359 -1.70058 +H 5.02521 1.12140 0.22214 +H 4.10428 2.60235 -0.09400 +H 5.55212 0.99296 -2.07693 +H 6.05823 2.40802 -1.44625 + +19 +-1787.36 +C 0.98964 0.14494 -0.18968 +C 2.48336 0.06887 0.00971 +N 2.91566 -0.05764 1.43060 +C 3.31663 -0.64139 -1.02964 +C 3.41481 0.85945 -0.93130 +C 2.86171 1.66573 -2.08104 +N 4.64009 1.43107 -0.31361 +H 0.69799 0.04918 -1.23998 +H 0.60576 1.09886 0.18688 +H 0.49034 -0.66376 0.35499 +H 3.75107 -0.64113 1.48650 +H 2.21096 -0.56425 1.96724 +H 2.81498 -1.07164 -1.88980 +H 4.17731 -1.22483 -0.72031 +H 2.08071 1.13458 -2.63345 +H 3.65733 1.90106 -2.79555 +H 2.44075 2.60693 -1.71492 +H 4.67160 1.09716 0.65372 +H 4.51883 2.43870 -0.20428 + +19 +-1781.62 +C 0.96664 0.06825 0.01780 +C 2.47714 -0.08102 0.01522 +N 3.15517 0.94779 0.85164 +C 4.16522 -0.06762 1.25143 +C 3.13981 -1.18021 0.90886 +C 2.39260 -1.80351 2.06962 +N 3.77939 -2.19369 0.05203 +H 0.50116 -0.77580 -0.50287 +H 0.66714 0.98432 -0.50347 +H 0.55142 0.10812 1.03025 +H 2.84670 -0.05814 -1.02048 +H 2.59239 1.27191 1.63906 +H 5.06802 -0.02836 0.62966 +H 4.47420 -0.00458 2.29991 +H 1.96045 -1.04094 2.72629 +H 3.05925 -2.42005 2.68289 +H 1.57395 -2.44040 1.71767 +H 4.33472 -1.80523 -0.71181 +H 3.11858 -2.83576 -0.38424 + +15 +-1520.73 +C 0.99624 0.02601 0.05439 +C 2.51147 -0.03793 0.00886 +N 3.15454 0.98555 0.87922 +C 4.19275 -0.01571 1.22619 +C 3.19494 -1.13304 0.86474 +C 3.73784 -2.25228 0.13765 +N 4.16868 -3.16261 -0.44014 +H 0.56365 -0.81831 -0.49243 +H 0.63138 0.94660 -0.41332 +H 0.61320 -0.00926 1.08011 +H 2.87585 0.01668 -1.02714 +H 2.58614 1.27972 1.67562 +H 5.08235 0.05200 0.58755 +H 4.51547 0.00919 2.27156 +H 2.59302 -1.44374 1.73037 + +18 +-1782.73 +C 0.99890 0.12174 0.21258 +C 2.47504 -0.11464 -0.08024 +N 2.74226 -1.48589 -0.54417 +C 2.76262 -1.50399 -2.01004 +C 3.24594 -0.13754 -2.36351 +C 2.30924 1.03267 -2.48510 +C 3.02058 0.74460 -1.18344 +H 0.82055 1.17096 0.46801 +H 0.66835 -0.49514 1.05485 +H 0.36194 -0.12266 -0.64396 +H 3.04816 0.05780 0.83833 +H 2.04792 -2.13765 -0.18906 +H 3.43633 -2.28437 -2.37406 +H 1.75955 -1.68388 -2.41253 +H 4.21098 -0.11768 -2.84862 +H 2.64443 1.88830 -3.06108 +H 1.24741 0.84072 -2.56846 +H 3.82439 1.39520 -0.86635 + +15 +-1522.62 +C 1.20466 -0.12868 0.07316 +C 2.67473 0.16610 0.05067 +N 3.11365 1.31238 -0.40292 +C 4.57755 1.29927 -0.15335 +C 4.84617 -0.04653 0.45014 +C 4.59186 -1.29406 -0.33071 +N 3.56394 -0.76090 0.57083 +H 1.03403 -1.20809 0.05961 +H 0.71985 0.32344 -0.79580 +H 0.77122 0.29198 0.98413 +H 5.12169 1.43354 -1.09291 +H 4.83902 2.10455 0.53967 +H 5.43649 -0.05410 1.35259 +H 5.01813 -2.22219 0.02168 +H 4.34155 -1.23809 -1.38131 + +17 +-1649.76 +C 0.98352 0.10403 0.20241 +C 2.46412 -0.11182 -0.08909 +N 2.75678 -1.49509 -0.52105 +C 2.76553 -1.52135 -1.99346 +C 3.19934 -0.14442 -2.38211 +N 2.24808 0.96029 -2.46393 +C 2.98067 0.74401 -1.21396 +H 0.79336 1.14916 0.46818 +H 0.65741 -0.52364 1.03822 +H 0.35400 -0.13580 -0.66111 +H 3.03868 0.09252 0.82187 +H 2.04603 -2.13369 -0.17233 +H 3.46282 -2.28399 -2.35267 +H 1.76590 -1.74370 -2.38413 +H 4.12530 -0.08829 -2.93400 +H 2.64950 1.74285 -2.98216 +H 3.74387 1.45439 -0.93179 + +20 +-1914.1 +C 0.99451 0.03597 0.07830 +C 2.50650 -0.05455 -0.00784 +N 3.19264 0.97196 0.81756 +C 4.21338 -0.03281 1.21094 +C 5.49351 0.12150 0.40078 +C 3.19492 -1.14777 0.84588 +C 3.67185 -2.38912 0.11948 +H 0.53320 -0.81334 -0.43626 +H 0.63148 0.95151 -0.40021 +H 0.63970 0.03046 1.11514 +H 2.83950 -0.03557 -1.05441 +H 2.63550 1.29869 1.60753 +H 4.44953 -0.00830 2.28234 +H 5.30682 0.14256 -0.67798 +H 6.17604 -0.70946 0.60690 +H 6.01111 1.04810 0.67096 +H 2.59700 -1.43982 1.72286 +H 4.23575 -2.14498 -0.78618 +H 2.81946 -3.00975 -0.17612 +H 4.31539 -2.99101 0.76884 + +18 +-1793.64 +C 0.97440 0.05842 -0.02556 +C 2.49597 -0.00021 0.06897 +N 2.90134 -1.26475 0.72969 +C 3.43964 -0.89339 2.05641 +C 3.61945 0.57387 2.01980 +C 3.07794 1.08592 0.91409 +C 3.03596 2.51607 0.51322 +H 0.59010 -0.78113 -0.61411 +H 0.65111 0.98551 -0.51598 +H 0.50172 0.02240 0.96201 +H 2.92782 0.02997 -0.93952 +H 3.67994 -1.64788 0.19190 +H 4.38601 -1.40869 2.24313 +H 2.72615 -1.17759 2.83949 +H 4.09498 1.14235 2.80690 +H 3.05607 2.61517 -0.57976 +H 3.90004 3.06449 0.90667 +H 2.12089 2.99165 0.88215 + +17 +-1778.88 +C 1.42540 0.28497 0.65039 +C 2.66959 -0.10297 -0.08375 +C 3.40257 0.94482 -0.89689 +C 4.02733 0.42071 0.36623 +C 4.91556 -0.74885 0.31150 +C 4.30600 -1.87187 -0.10440 +C 2.85403 -1.58564 -0.40208 +H 1.41337 1.35169 0.89711 +H 1.33907 -0.27604 1.58597 +H 0.54490 0.07035 0.03753 +H 3.03268 1.96441 -0.88715 +H 3.83043 0.65597 -1.85161 +H 4.08204 1.05251 1.24315 +H 5.96182 -0.69065 0.58210 +H 4.77323 -2.83768 -0.21877 +H 2.62305 -1.78732 -1.45284 +H 2.21648 -2.21167 0.23089 + +18 +-1791.4 +C 0.99580 0.06797 0.04998 +C 2.51862 -0.00791 0.03483 +N 3.10310 1.09587 0.82597 +C 4.45775 0.62670 1.15115 +C 4.30952 -0.85550 1.46718 +C 3.11508 -1.24895 0.64770 +C 2.66255 -2.50601 0.54604 +H 0.55885 -0.70119 -0.59563 +H 0.65184 1.03974 -0.32119 +H 0.59138 -0.07007 1.05897 +H 2.87497 0.08714 -0.99883 +H 2.57038 1.17559 1.69239 +H 5.11606 0.77842 0.28694 +H 4.88119 1.18324 1.99313 +H 5.20913 -1.41232 1.18818 +H 4.09857 -1.00181 2.53248 +H 1.78577 -2.75111 -0.04432 +H 3.16445 -3.32543 1.05158 + +19 +-1805.48 +C 1.03555 0.03043 -0.06064 +C 2.55455 0.01840 0.04184 +N 3.05436 1.08320 0.92656 +C 4.43337 0.67688 1.22001 +C 4.40623 -0.84038 1.34599 +C 3.10692 -1.27789 0.66917 +N 3.31344 -2.37393 -0.27587 +H 0.68287 -0.77611 -0.71170 +H 0.68233 0.97934 -0.47833 +H 0.56429 -0.09946 0.92003 +H 2.97664 0.17190 -0.95993 +H 2.52020 1.07036 1.79667 +H 5.08348 0.97649 0.39008 +H 4.81028 1.15928 2.12695 +H 5.30216 -1.28114 0.89365 +H 4.39012 -1.14220 2.40010 +H 2.42084 -1.63652 1.44792 +H 3.97513 -2.08309 -0.99706 +H 2.44121 -2.57224 -0.76685 + +19 +-1787.4 +C 0.90878 -0.02207 0.05607 +C 2.41968 -0.02536 0.02496 +N 2.95215 -0.00240 -1.35782 +C 3.17564 1.04789 0.85655 +C 4.21729 -0.03293 1.23763 +C 3.15142 -1.09945 0.89826 +N 3.75424 -2.13959 0.06322 +H 0.53390 -0.02581 1.08540 +H 0.50049 -0.90587 -0.44624 +H 0.50214 0.86722 -0.43798 +H 3.94786 0.21882 -1.41164 +H 2.49727 0.69438 -1.94916 +H 2.60862 1.41332 1.72257 +H 3.56874 1.91729 0.32006 +H 5.11001 -0.01962 0.60020 +H 4.54164 -0.01222 2.28215 +H 2.59820 -1.46312 1.77066 +H 3.82187 -1.81081 -0.90727 +H 3.15289 -2.96026 -0.01806 + +19 +-1780.47 +C 0.97614 0.04166 0.09322 +C 2.48435 -0.09423 -0.00033 +N 3.20243 0.95025 0.78073 +C 4.20441 -0.07240 1.20407 +C 5.49432 0.06782 0.40249 +C 3.14242 -1.16759 0.90236 +N 3.68608 -2.26584 0.09918 +H 0.48697 -0.80823 -0.39547 +H 0.63544 0.95387 -0.40895 +H 0.62847 0.07484 1.13187 +H 2.80655 -0.11032 -1.05078 +H 2.66322 1.31804 1.56499 +H 4.44227 -0.01179 2.27463 +H 5.31664 0.08456 -0.67807 +H 6.17236 -0.76314 0.62141 +H 6.01348 0.99456 0.66984 +H 2.55819 -1.47928 1.77538 +H 4.20871 -1.96724 -0.72413 +H 2.97122 -2.90465 -0.24705 + +20 +-1938.48 +C 0.96744 0.01126 -0.02749 +C 2.49362 0.00017 0.00574 +N 2.99115 0.09141 -1.37119 +C 3.06337 1.12928 0.87490 +C 4.48020 0.67231 1.19773 +C 4.37800 -0.84304 1.34007 +C 3.05425 -1.25785 0.68691 +H 0.54866 -0.06755 0.98240 +H 0.57636 -0.82927 -0.61229 +H 0.58509 0.93853 -0.46943 +H 4.00980 0.07178 -1.38700 +H 2.71738 0.98494 -1.77745 +H 2.49052 1.22726 1.80544 +H 3.05289 2.10527 0.37777 +H 5.16196 0.92621 0.37719 +H 4.86903 1.14600 2.10468 +H 5.23254 -1.33897 0.86893 +H 4.37448 -1.13097 2.39781 +H 3.19962 -2.09003 -0.01324 +H 2.37033 -1.62039 1.46320 + +16 +-1655.54 +C 0.93632 -0.00397 0.07490 +C 2.46460 0.00008 0.10483 +N 2.94103 0.01790 1.47784 +C 3.03629 1.16321 -0.65763 +C 3.78645 0.72103 -1.68153 +C 3.78874 -0.72076 -1.67890 +C 3.04390 -1.16452 -0.65477 +H 0.55136 -0.00078 -0.95257 +H 0.52477 0.87893 0.57923 +H 0.52881 -0.89247 0.57253 +H 3.95925 -0.01704 1.46334 +H 2.63322 -0.82863 1.94956 +H 2.86162 2.19922 -0.40840 +H 4.31791 1.33134 -2.39454 +H 4.31872 -1.32818 -2.39655 +H 2.86953 -2.20295 -0.41682 + +18 +-1797.46 +C 0.97793 0.00631 -0.02572 +C 2.51736 -0.00005 0.00435 +N 2.93396 0.00705 1.41206 +C 3.06825 -1.22420 -0.76893 +C 3.33423 -0.67226 -2.13499 +C 3.33927 0.66555 -2.13419 +C 3.07687 1.22075 -0.76757 +H 0.59310 0.01181 -1.05208 +H 0.57485 0.89146 0.48098 +H 0.56702 -0.87944 0.47399 +H 3.95246 -0.00819 1.46407 +H 2.61655 -0.84833 1.86679 +H 2.35099 -2.05116 -0.80027 +H 4.00812 -1.59874 -0.34589 +H 3.53381 -1.28823 -3.00066 +H 3.54248 1.28220 -2.99811 +H 4.01955 1.58877 -0.34542 +H 2.36531 2.05276 -0.79988 + +18 +-1797.91 +C 0.96387 0.01363 -0.01282 +C 2.49495 0.00116 -0.03163 +N 2.96526 0.13697 -1.40236 +C 3.07025 -1.27200 0.62127 +C 3.36300 -0.89571 2.07618 +C 3.52566 0.58732 2.00257 +C 3.05460 1.07810 0.84988 +H 0.57190 -0.10315 1.00431 +H 0.55532 -0.80474 -0.61681 +H 0.56540 0.95445 -0.41096 +H 3.98247 0.18747 -1.40648 +H 2.62927 1.01360 -1.79445 +H 4.01421 -1.57033 0.14391 +H 2.39756 -2.13390 0.55004 +H 4.27049 -1.38859 2.43540 +H 2.52951 -1.15530 2.73745 +H 3.93686 1.18419 2.80420 +H 3.03062 2.13093 0.60479 + +18 +-1793.12 +C 1.00148 0.00735 -0.07859 +C 2.51820 -0.01937 0.06612 +N 2.93983 -1.25349 0.76611 +C 3.34141 -0.85245 2.13508 +C 4.61955 -1.55886 2.56955 +C 3.49292 0.62781 2.07227 +C 3.02340 1.09625 0.91356 +H 0.65294 -0.83939 -0.68034 +H 0.67453 0.92790 -0.57561 +H 0.49557 -0.04202 0.89367 +H 2.98425 0.01681 -0.92487 +H 3.76526 -1.60815 0.28525 +H 2.53288 -1.10505 2.83139 +H 5.46376 -1.31771 1.91413 +H 4.48455 -2.64590 2.56113 +H 4.89523 -1.26541 3.58820 +H 3.88416 1.23527 2.87535 +H 2.98648 2.13754 0.63005 + +18 +-1794.95 +C 0.97967 0.00446 -0.07779 +C 2.49886 -0.01649 0.03826 +N 2.93656 -1.24959 0.72956 +C 3.40916 -0.84206 2.06910 +C 3.52741 0.64030 2.01559 +C 4.11570 1.41751 3.13383 +C 3.01461 1.10445 0.87295 +H 0.62306 -0.84446 -0.67197 +H 0.64021 0.92305 -0.56972 +H 0.49265 -0.04566 0.90372 +H 2.94594 0.02077 -0.96156 +H 3.74491 -1.60894 0.22426 +H 4.37026 -1.31735 2.29020 +H 2.68084 -1.14685 2.82815 +H 4.12262 2.49086 2.91745 +H 5.14862 1.10409 3.31464 +H 3.53980 1.26177 4.05131 +H 2.95458 2.14444 0.58747 + +17 +-1752.81 +C 0.91385 -0.15392 -0.15069 +C 2.33119 0.32698 0.10862 +C 3.57945 -0.45131 -0.52464 +C 4.33082 0.90629 -0.16430 +C 2.98756 1.45212 -0.82430 +C 3.00494 0.88361 -2.20701 +C 3.39859 -0.38413 -2.00787 +H 0.19206 0.59701 0.18692 +H 0.72008 -1.07768 0.40401 +H 0.71531 -0.35273 -1.20769 +H 2.42205 0.52287 1.18861 +H 3.91937 -1.38553 -0.08206 +H 4.48889 1.12261 0.89843 +H 5.26204 1.11115 -0.70344 +H 2.71196 2.49714 -0.69223 +H 2.75762 1.37889 -3.13095 +H 3.54913 -1.16925 -2.73029 + +18 +-1793.25 +C 0.99768 0.12010 -0.08293 +C 2.50609 -0.03353 0.13012 +N 3.23358 1.18294 -0.26567 +C 3.51613 1.22394 -1.70270 +C 4.35466 0.02265 -2.16355 +C 3.86686 -1.27076 -1.58009 +C 3.01292 -1.28285 -0.54645 +H 0.61430 0.99747 0.44973 +H 0.46074 -0.75522 0.30005 +H 0.74084 0.22871 -1.14230 +H 2.67524 -0.15675 1.20711 +H 2.69420 2.00424 -0.00076 +H 4.06238 2.14571 -1.93215 +H 2.57900 1.26876 -2.27107 +H 5.40270 0.16189 -1.87235 +H 4.32370 -0.03608 -3.25728 +H 4.22875 -2.19945 -2.01013 +H 2.67230 -2.23405 -0.14536 + +13 +-1430.86 +C 1.00728 -0.00701 -0.07493 +C 2.49571 -0.03161 0.07081 +N 3.14924 1.14578 0.06323 +C 4.48862 1.08643 0.18690 +C 5.18900 -0.08921 0.31326 +C 4.42855 -1.23365 0.30600 +N 3.08780 -1.23588 0.18574 +H 0.62596 1.01897 -0.05178 +H 0.54077 -0.56657 0.74193 +H 0.71950 -0.46352 -1.02702 +H 4.99753 2.04620 0.18051 +H 6.26459 -0.11177 0.41094 +H 4.88722 -2.21363 0.39900 + +17 +-1683.14 +C 1.02242 -0.04768 0.11385 +C 2.53247 -0.01546 0.06352 +N 3.08753 1.14194 -0.04423 +C 4.54824 1.21654 -0.14760 +C 5.27435 -0.03402 0.32637 +C 4.59390 -1.26843 -0.23036 +N 3.19951 -1.20970 0.12959 +H 0.64916 -1.07500 0.09835 +H 0.62111 0.48679 -0.75091 +H 0.67908 0.44516 1.02789 +H 4.80996 1.42926 -1.19254 +H 4.89489 2.07068 0.44352 +H 6.32467 -0.00256 0.01123 +H 5.26440 -0.06870 1.42066 +H 5.04809 -2.17358 0.18428 +H 4.69123 -1.31260 -1.32071 +H 2.66472 -2.06105 0.00354 + +15 +-1544.19 +C 1.01023 0.04719 0.00805 +C 2.52030 0.03193 -0.01942 +N 3.12279 1.18227 0.00328 +C 4.49031 1.15086 -0.02284 +C 5.21643 0.02727 -0.00915 +C 4.57957 -1.31760 0.02883 +N 3.14822 -1.18778 -0.07152 +H 0.60398 -0.96749 0.00406 +H 0.63911 0.58351 -0.87004 +H 0.67014 0.56430 0.90991 +H 4.98013 2.12076 -0.04885 +H 6.29838 0.08207 -0.02444 +H 4.94756 -1.92616 -0.80328 +H 4.84137 -1.82523 0.96282 +H 2.60163 -2.03386 0.01395 + +15 +-1545.88 +C 1.08988 0.02358 0.07211 +C 2.57626 0.00247 -0.07589 +N 3.28662 -1.07075 0.15212 +C 4.59787 -0.66630 -0.00288 +C 5.62607 -1.51603 0.07796 +C 4.69993 0.81902 -0.27748 +N 3.28821 1.12892 -0.41206 +H 0.68796 -0.99137 0.01550 +H 0.64691 0.63219 -0.72071 +H 0.83287 0.45839 1.04196 +H 6.64965 -1.18626 -0.04957 +H 5.44762 -2.56809 0.27468 +H 5.23606 1.03651 -1.20454 +H 5.13799 1.35517 0.56959 +H 2.96172 2.01589 -0.05355 + +15 +-1557.71 +C 0.98151 0.03804 -0.00929 +N 2.42318 0.02149 -0.00233 +C 3.22599 1.12830 0.00738 +C 4.50867 0.63870 0.01104 +N 4.50341 -0.73037 0.00374 +C 3.23411 -1.08926 -0.00431 +C 2.74789 -2.49275 -0.01482 +H 0.62654 1.07216 -0.00389 +H 0.62314 -0.47767 0.88547 +H 0.63206 -0.46550 -0.91442 +H 2.83770 2.13675 0.01075 +H 5.43550 1.19785 0.01847 +H 1.65757 -2.56629 -0.00785 +H 3.12708 -3.02410 0.86375 +H 3.11505 -3.00660 -0.90882 + +19 +-1804.67 +C 0.97724 0.00112 0.02200 +C 2.50333 0.01365 -0.01104 +N 2.92667 0.13316 -1.41899 +C 3.09414 1.13943 0.83645 +C 4.47598 0.62211 1.18936 +N 4.28255 -0.80683 1.42990 +C 3.12098 -1.24630 0.63636 +H 0.60299 -0.09315 1.04792 +H 0.57397 -0.84058 -0.55322 +H 0.56148 0.92594 -0.39495 +H 3.94357 0.10495 -1.47801 +H 2.64122 1.03940 -1.78739 +H 2.50651 1.28511 1.75296 +H 3.13465 2.10197 0.31480 +H 5.17324 0.77515 0.35763 +H 4.88523 1.12052 2.07268 +H 5.11364 -1.33141 1.16165 +H 3.42147 -1.99056 -0.11124 +H 2.41141 -1.73767 1.31224 + +19 +-1786.25 +C 0.90469 -0.01765 0.19532 +C 2.40077 0.00587 -0.02537 +N 2.74723 0.04464 -1.45279 +C 3.23511 1.07545 0.72071 +C 4.14697 -0.02749 1.28789 +N 5.43317 -0.00488 0.58965 +C 3.23854 -1.10187 0.65926 +H 0.66188 -0.05121 1.26223 +H 0.44891 -0.89515 -0.27498 +H 0.42875 0.87563 -0.22247 +H 3.73303 0.19921 -1.64967 +H 2.25779 0.77774 -1.96535 +H 2.66973 1.59022 1.51007 +H 3.71031 1.85492 0.11169 +H 4.22679 -0.04977 2.37782 +H 5.37266 -0.10437 -0.42157 +H 6.06140 -0.75022 0.88967 +H 3.71557 -1.84282 0.00665 +H 2.67855 -1.66086 1.42011 + +15 +-1517.77 +C 0.98462 -0.10137 0.13536 +C 2.44988 0.21723 -0.09306 +N 2.84047 1.41843 0.69920 +C 3.88001 1.03364 1.37732 +N 4.33371 -0.26429 1.33664 +C 3.42582 -1.31043 1.81296 +C 3.38063 -0.87143 0.38303 +H 0.69976 -1.01886 -0.38986 +H 0.35267 0.71523 -0.22897 +H 0.75802 -0.23925 1.19805 +H 2.62978 0.42396 -1.15422 +H 4.47070 1.70454 2.02018 +H 3.93633 -2.23254 2.05452 +H 2.68218 -0.97002 2.52100 +H 3.85742 -1.45042 -0.39341 + +15 +-1541.17 +C 1.00115 -0.09103 -0.12254 +C 2.50728 0.04195 0.04959 +N 3.16196 -1.24298 -0.41618 +C 4.01549 -0.83793 -1.31246 +N 4.07070 0.48902 -1.56124 +C 3.14151 1.13569 -0.80912 +C 2.82189 2.43289 -0.82547 +H 0.48105 0.79627 0.25265 +H 0.62669 -0.96049 0.42827 +H 0.72789 -0.22689 -1.17495 +H 2.76816 0.18847 1.10441 +H 4.68915 -1.48832 -1.89028 +H 4.59957 0.93636 -2.29289 +H 3.32588 3.13130 -1.48327 +H 2.04615 2.82626 -0.17700 + +17 +-1776.14 +C 0.96075 -0.01464 -0.44595 +C 2.24632 -0.02218 0.30971 +C 3.46524 0.74612 -0.15197 +C 3.69957 1.19831 -1.58049 +C 3.84233 -0.07419 -2.37570 +C 3.69093 -1.13369 -1.56468 +C 3.46360 -0.77883 -0.15544 +H 0.38712 0.88200 -0.19091 +H 0.36167 -0.88720 -0.16715 +H 1.08823 -0.03050 -1.53122 +H 2.05148 -0.02724 1.37861 +H 4.06719 1.26786 0.57891 +H 4.61917 1.78825 -1.64849 +H 2.86220 1.80075 -1.94531 +H 4.02043 -0.11397 -3.43962 +H 3.73767 -2.16318 -1.89678 +H 4.07583 -1.28993 0.57783 + +17 +-1679.81 +C 1.04628 -0.05955 0.02248 +C 2.57077 -0.02826 -0.00998 +N 3.07293 -1.12597 -0.81739 +C 3.41402 -0.61375 -2.02910 +N 3.46064 0.67458 -2.16822 +C 3.11445 1.19054 -0.80307 +C 4.37875 1.77163 -0.17831 +H 0.65641 0.79191 0.58866 +H 0.68978 -0.97835 0.49944 +H 0.61765 -0.02393 -0.98476 +H 2.96715 -0.07527 1.01007 +H 2.57848 -2.00922 -0.79550 +H 3.60451 -1.34089 -2.83407 +H 2.35865 1.97898 -0.89368 +H 5.17001 1.01854 -0.09613 +H 4.17154 2.16140 0.82329 +H 4.76796 2.59179 -0.79081 + +13 +-1412.17 +C 1.07745 -0.05017 -0.17141 +C 2.38468 -0.03534 0.08557 +N 3.22729 -1.07789 0.33450 +C 4.49336 -0.62095 0.54934 +N 5.54556 -1.30630 0.81237 +C 4.49423 0.85640 0.43197 +C 3.21219 1.15872 0.15433 +H 0.52342 -0.98190 -0.20689 +H 0.52482 0.86475 -0.35291 +H 2.92494 -2.03594 0.35171 +H 5.30082 -2.29836 0.84285 +H 5.35166 1.49010 0.55142 +H 2.83547 2.15860 0.00044 + +13 +-1405.81 +C 1.08464 -0.02270 0.00432 +C 2.57682 -0.02582 0.00195 +N 3.30198 -1.10157 0.00140 +C 4.58603 -0.65306 -0.00014 +N 5.56567 -1.46933 -0.00161 +C 4.61067 0.80829 0.00017 +C 3.34231 1.21886 0.00146 +H 0.70454 -1.04742 -0.00907 +H 0.71749 0.50582 -0.87939 +H 0.72093 0.48137 0.90361 +H 5.13693 -2.40280 -0.00134 +H 5.51417 1.38945 -0.00046 +H 2.94786 2.21749 0.00219 + +15 +-1544.38 +C 0.94220 0.06894 -0.16766 +C 2.42658 -0.07801 0.11478 +N 2.66728 -1.23239 0.96555 +C 3.38437 -0.84904 2.05954 +N 3.89940 -1.64332 2.92381 +C 3.53837 0.60830 2.11908 +C 2.97535 1.02940 0.97771 +H 0.57232 -0.78956 -0.73871 +H 0.74224 0.97568 -0.74841 +H 0.35535 0.12388 0.75680 +H 3.00042 -0.15515 -0.81494 +H 2.92801 -2.09850 0.51507 +H 3.63750 -2.60201 2.68098 +H 4.02136 1.15506 2.90687 +H 2.92928 2.06866 0.68363 + +15 +-1564.9 +C 0.90014 -0.13725 -0.00653 +C 2.37203 0.00916 -0.00377 +C 3.20169 1.11493 -0.00726 +C 2.84468 2.55164 -0.01518 +N 4.52057 0.72379 -0.00275 +C 4.50031 -0.58777 0.00338 +N 3.22317 -1.06748 0.00298 +H 0.40369 0.83796 0.00232 +H 0.56739 -0.69332 0.87565 +H 0.56953 -0.67646 -0.89989 +H 3.74143 3.17917 -0.00508 +H 2.24442 2.80223 0.86505 +H 2.26732 2.79768 -0.91185 +H 5.36633 -1.23534 0.00817 +H 2.95876 -2.04239 0.00692 + +15 +-1553.4 +C 0.92817 -0.06270 -0.00451 +C 2.40638 0.06059 -0.00502 +C 3.24596 1.14943 -0.01068 +N 2.86512 2.43040 -0.01713 +C 4.57786 0.69107 -0.01004 +C 4.52883 -0.68517 -0.00454 +N 3.20955 -1.05810 -0.00212 +H 0.44043 0.91637 0.00890 +H 0.59058 -0.61788 0.87670 +H 0.58850 -0.59526 -0.89874 +H 3.53037 3.19426 0.02732 +H 1.89362 2.71328 0.03310 +H 5.47845 1.28911 -0.01439 +H 5.31501 -1.42747 -0.00331 +H 2.87543 -2.01274 0.00041 + +15 +-1508.08 +C 1.06763 0.11750 0.18002 +C 2.49214 -0.10668 -0.19040 +N 3.28888 0.84360 -0.57970 +N 4.54085 0.35337 -0.87607 +C 5.25667 0.03177 0.35470 +C 4.52854 -1.04447 -0.41641 +C 3.14532 -1.43977 -0.05148 +H 0.50797 -0.81790 0.10185 +H 0.62168 0.85954 -0.48756 +H 1.01725 0.48255 1.20927 +H 6.33634 0.06712 0.28154 +H 4.85507 0.40462 1.28891 +H 5.08137 -1.75658 -1.00740 +H 3.06750 -1.81074 0.97273 +H 2.70853 -2.14797 -0.75901 + +15 +-1513.4 +C 1.10142 -0.03757 -0.09534 +C 2.57181 0.17093 -0.10525 +N 3.16400 1.27234 -0.46140 +N 4.53673 1.14852 -0.38547 +C 4.81047 -0.14131 0.26657 +C 4.58292 -1.43364 -0.46268 +C 3.49363 -0.85571 0.39662 +H 0.86960 -1.10353 -0.16035 +H 0.64689 0.48345 -0.94175 +H 0.68910 0.36360 0.83407 +H 4.94011 1.95384 0.09721 +H 5.48768 -0.13479 1.11215 +H 5.10039 -2.31477 -0.10337 +H 4.46646 -1.39696 -1.53999 +H 3.26611 -1.32009 1.34634 + +13 +-1384.5 +C 0.97137 0.09328 -0.00656 +C 2.45895 0.04010 -0.00075 +N 3.24319 1.08766 0.00475 +N 4.61686 0.61984 0.00843 +C 4.59626 -0.67926 0.00473 +C 3.23532 -1.19722 -0.00193 +C 2.84706 -2.47174 -0.00736 +H 0.63163 1.13238 0.00501 +H 0.58033 -0.41771 0.87750 +H 0.58861 -0.39534 -0.90673 +H 5.47048 -1.34462 0.00588 +H 1.79664 -2.74286 -0.01219 +H 3.57082 -3.28012 -0.00744 + +15 +-1524.55 +C 1.07346 -0.01557 0.09708 +C 2.56696 -0.00847 0.04809 +N 3.28180 -1.09564 -0.05146 +N 4.58985 -0.70462 -0.00411 +C 4.75645 0.74651 -0.14517 +C 3.36801 1.23635 0.08154 +C 2.92538 2.47864 0.29820 +H 0.69774 -1.03500 -0.02565 +H 0.67303 0.60679 -0.70696 +H 0.73515 0.37216 1.06210 +H 5.17403 -1.23572 -0.64978 +H 5.09032 0.99365 -1.15796 +H 5.46725 1.12997 0.59198 +H 3.61481 3.31673 0.31769 +H 1.87692 2.69317 0.46995 + +19 +-1903.37 +C 0.97356 0.18357 -0.19962 +C 2.44479 0.07079 0.00804 +C 3.26786 -0.82478 -0.87323 +C 3.40028 0.67540 -0.99518 +C 4.62019 1.34652 -0.50888 +C 4.40666 2.55918 0.36064 +C 5.86416 0.96791 -0.84957 +H 0.60833 1.13054 0.20986 +H 0.45686 -0.63243 0.31529 +H 0.70169 0.14353 -1.25957 +H 2.70080 0.09803 1.06145 +H 2.77813 -1.35254 -1.68384 +H 4.06519 -1.39083 -0.40464 +H 2.97560 1.13193 -1.88529 +H 3.74916 3.27562 -0.14319 +H 5.34547 3.07531 0.58836 +H 3.94537 2.27400 1.31142 +H 6.03122 0.11422 -1.49895 +H 6.74184 1.49670 -0.49258 + +17 +-1660.28 +C 1.04830 -0.07209 -0.00251 +C 2.57388 -0.00336 0.00150 +N 3.14360 -1.09570 -0.79175 +N 3.39384 -0.72364 -2.07202 +C 3.39774 0.56941 -2.07014 +C 3.10316 1.21810 -0.75076 +C 4.39328 1.78028 -0.17323 +H 0.62719 0.77363 0.55190 +H 0.69859 -0.99423 0.47536 +H 0.63721 -0.04308 -1.01826 +H 2.93418 -0.04473 1.03465 +H 2.61109 -1.96504 -0.73779 +H 3.60840 1.17691 -2.96167 +H 2.35580 2.00634 -0.88094 +H 5.17916 1.01890 -0.10513 +H 4.22310 2.18463 0.83002 +H 4.77854 2.58822 -0.80565 + +15 +-1520.58 +C 0.99846 0.04365 0.16587 +C 2.48858 -0.06128 -0.11852 +N 2.73613 -1.13130 -1.10605 +N 3.50253 -0.72142 -2.16179 +C 3.64816 0.56055 -2.03635 +C 3.06286 1.12930 -0.81518 +C 3.09745 2.42398 -0.48745 +H 0.79109 0.85283 0.87522 +H 0.61848 -0.88713 0.60205 +H 0.42228 0.24592 -0.74545 +H 3.05209 -0.26812 0.79887 +H 3.11130 -1.97655 -0.67434 +H 4.18717 1.20260 -2.74782 +H 2.65321 2.77880 0.43749 +H 3.57216 3.15970 -1.12910 + +17 +-1662.97 +C 1.02282 0.07300 0.03514 +C 2.52173 0.01500 -0.11705 +N 3.15611 1.13884 -0.28970 +N 4.50035 1.07930 -0.42249 +C 5.25924 0.01631 0.22227 +C 4.67420 -1.30038 -0.25237 +C 3.18601 -1.33890 0.04662 +H 0.58754 -0.92465 -0.06086 +H 0.59725 0.72337 -0.73393 +H 0.78012 0.47579 1.02241 +H 4.91821 1.99311 -0.23692 +H 6.31371 0.08410 -0.06394 +H 5.19757 0.10751 1.31272 +H 5.17998 -2.14468 0.22893 +H 4.83364 -1.40751 -1.33332 +H 3.02225 -1.65445 1.08371 +H 2.68801 -2.06658 -0.60270 + +15 +-1519.39 +C 0.97586 0.07952 0.11037 +C 2.47823 0.02769 0.01095 +N 3.11961 1.15256 0.03193 +N 4.50039 1.18202 -0.14994 +C 5.17442 0.08112 -0.09808 +C 4.59544 -1.26941 0.13945 +C 3.12726 -1.30594 -0.19222 +H 0.55770 -0.92682 0.19477 +H 0.57362 0.55528 -0.78805 +H 0.68619 0.66433 0.98669 +H 6.27143 0.14331 -0.18776 +H 5.14464 -2.00048 -0.46610 +H 4.77321 -1.52461 1.19029 +H 2.62380 -2.06149 0.42115 +H 2.97787 -1.58589 -1.24340 + +15 +-1531.96 +C 0.98649 0.08988 -0.00669 +C 2.47142 0.00066 -0.00059 +N 3.26523 1.02704 -0.00748 +N 4.60983 0.54404 -0.00019 +C 4.57128 -0.75236 0.00971 +C 5.77303 -1.62833 0.02004 +C 3.18803 -1.30197 0.01095 +H 0.66604 1.13499 0.00196 +H 0.58946 -0.41632 0.87712 +H 0.59841 -0.39889 -0.90416 +H 6.68492 -1.02523 0.01206 +H 5.75948 -2.27250 -0.86246 +H 5.76030 -2.25008 0.91851 +H 2.98566 -1.88012 -0.89098 +H 2.98165 -1.86615 0.92065 + +15 +-1519.72 +C 1.00224 0.01865 -0.09333 +C 2.50037 0.03243 0.07907 +N 3.09657 1.18872 0.12208 +N 4.43625 1.15630 0.34739 +C 5.25458 0.03509 -0.11148 +C 4.51917 -1.26061 0.03099 +C 3.18748 -1.28744 0.16831 +H 0.61252 -1.00108 -0.14760 +H 0.73877 0.54726 -1.01420 +H 0.53861 0.52932 0.75600 +H 4.86949 2.04816 0.10794 +H 6.16912 0.00290 0.48980 +H 5.54362 0.17613 -1.15874 +H 5.09293 -2.18010 0.02583 +H 2.61234 -2.19544 0.27230 + +15 +-1519.27 +C 0.92313 0.01800 0.18383 +C 2.43614 0.02870 -0.02201 +N 2.77996 1.18193 -0.86349 +N 3.93513 1.22400 -1.57768 +C 4.38495 0.07150 -1.96949 +C 3.81926 -1.25429 -1.63143 +C 2.90320 -1.25465 -0.65521 +H 0.58564 0.94226 0.66650 +H 0.62194 -0.81776 0.82557 +H 0.38574 -0.08182 -0.76668 +H 2.92906 0.13004 0.95217 +H 2.61809 2.06059 -0.37156 +H 5.29243 0.04547 -2.59341 +H 4.20084 -2.13942 -2.11614 +H 2.49085 -2.19275 -0.29580 + +20 +-1916.74 +C 2.16535 -0.92614 -0.45977 +C 1.90131 0.50123 -0.00804 +C 3.16444 1.30800 0.04767 +C 3.49384 2.30315 -1.03660 +C 3.07439 2.78997 0.32958 +C 4.05671 3.42500 1.25884 +N 3.98886 4.86465 1.06889 +H 1.22939 -1.49023 -0.50772 +H 2.83607 -1.43838 0.23906 +H 2.63287 -0.94567 -1.44866 +H 1.44658 0.48198 0.98860 +H 1.17275 0.96458 -0.68497 +H 3.98125 0.76413 0.51045 +H 2.79408 2.43937 -1.85349 +H 4.53310 2.40705 -1.32961 +H 2.08119 3.21452 0.43913 +H 5.07748 3.07264 1.07180 +H 3.79846 3.17809 2.29210 +H 4.25600 5.08685 0.11071 +H 4.67749 5.31268 1.66916 + +14 +-1509.69 +C 1.86522 -0.61619 -1.14922 +C 2.05519 0.32707 -0.21783 +C 3.22251 1.20922 -0.11935 +C 3.49378 2.19205 -1.22741 +C 2.99837 2.68941 0.10645 +C 3.89860 3.40226 0.96711 +N 4.62709 3.97843 1.66240 +H 0.97457 -1.23661 -1.14141 +H 2.59407 -0.79032 -1.93467 +H 1.29212 0.44070 0.55156 +H 4.08610 0.74941 0.35480 +H 2.80990 2.24101 -2.06783 +H 4.52916 2.36711 -1.50106 +H 1.97286 3.04547 0.13552 + +12 +-1355.23 +C 1.02302 0.01816 -0.09798 +C 2.22234 0.01365 -0.04612 +C 3.65501 0.00858 0.02129 +C 4.42369 -0.72475 -1.04537 +C 4.43082 0.78277 -1.02068 +C 5.62276 1.47240 -0.61834 +N 6.58863 2.02388 -0.28985 +H -0.04176 0.02102 -0.14025 +H 4.06701 -0.03180 1.02667 +H 3.87490 -1.21395 -1.84286 +H 5.31820 -1.25907 -0.74278 +H 3.86297 1.28170 -1.79962 + +19 +-1901.3 +C 1.00864 -0.08333 -0.01571 +C 2.49904 -0.05718 -0.03734 +C 3.25485 -0.69012 -1.17707 +C 3.22230 0.81322 -1.03702 +C 4.44646 1.57351 -0.61546 +C 5.23053 2.12931 -1.77071 +C 5.44952 3.43441 -1.97363 +H 0.62781 0.73409 0.60459 +H 0.65404 -1.02779 0.40830 +H 0.58007 0.02257 -1.01788 +H 2.91546 -0.15539 0.95916 +H 2.69277 -1.13410 -1.99114 +H 4.17333 -1.21642 -0.94178 +H 2.61675 1.37788 -1.73877 +H 5.11378 0.92944 -0.02928 +H 4.13242 2.38344 0.05442 +H 5.63826 1.40727 -2.47520 +H 5.06176 4.19011 -1.29687 +H 6.02385 3.77575 -2.82938 + +20 +-1917.42 +C 2.84902 -1.01907 -0.35520 +C 2.33892 0.28146 0.24695 +C 3.38964 1.35129 0.20371 +C 3.47419 2.28855 -0.97198 +C 3.06286 2.82586 0.37812 +C 1.63184 3.27196 0.55026 +N 4.04291 3.64133 1.11533 +H 2.07313 -1.78991 -0.31201 +H 3.72656 -1.38693 0.18740 +H 3.13713 -0.87979 -1.40279 +H 2.05206 0.10766 1.28926 +H 1.43550 0.58244 -0.29306 +H 4.32271 0.99917 0.63413 +H 2.72233 2.21599 -1.75058 +H 4.45760 2.54000 -1.35436 +H 0.95092 2.78597 -0.15526 +H 1.54783 4.35209 0.38732 +H 1.28596 3.05147 1.56559 +H 4.99703 3.34517 0.91542 +H 3.91736 3.52093 2.11989 + +16 +-1657.38 +C 3.08513 -1.16060 -0.48762 +C 2.45578 0.05980 0.16447 +C 3.39767 1.22581 0.16881 +C 3.49648 2.13209 -1.02895 +C 2.85109 2.63551 0.24124 +C 3.53995 3.61181 1.03847 +N 4.09607 4.40029 1.68229 +H 2.38841 -2.00429 -0.47074 +H 3.99817 -1.45956 0.03778 +H 3.35064 -0.95547 -1.52990 +H 2.18516 -0.18123 1.19870 +H 1.52636 0.30948 -0.36092 +H 4.31179 1.00562 0.71248 +H 2.85296 1.94267 -1.88106 +H 4.47929 2.50424 -1.30014 +H 1.77242 2.75382 0.22077 + +20 +-1910.78 +C 2.84781 -1.19327 -0.46552 +C 2.30634 0.14791 -0.00092 +C 3.37291 1.20080 0.00003 +C 3.42876 2.24507 -1.08296 +C 2.99601 2.62852 0.30536 +N 3.89881 3.45091 1.11553 +C 3.79998 3.14260 2.53690 +H 2.05044 -1.94319 -0.48047 +H 3.63709 -1.55000 0.20558 +H 3.27289 -1.11997 -1.47264 +H 1.91005 0.04062 1.01530 +H 1.46934 0.44208 -0.64358 +H 4.31063 0.84281 0.41174 +H 2.67527 2.23274 -1.86179 +H 4.40770 2.56319 -1.42360 +H 1.93731 2.84683 0.43581 +H 3.70106 4.44162 0.97144 +H 4.09937 2.10990 2.73659 +H 2.78283 3.29737 2.90973 +H 4.47307 3.79581 3.10125 + +20 +-1910.9 +C 3.28086 -0.51634 0.94364 +C 2.38063 0.66296 0.60292 +C 3.10994 1.78052 -0.13112 +C 3.11881 1.72038 -1.64379 +C 2.26101 2.73280 -0.94566 +N 4.32797 2.33322 0.50063 +C 4.06392 3.14686 1.67671 +H 2.68683 -1.33900 1.35212 +H 4.02580 -0.24101 1.69557 +H 3.81012 -0.87960 0.05811 +H 1.93185 1.05911 1.52231 +H 1.54799 0.29344 -0.00935 +H 2.62478 0.89304 -2.13877 +H 3.99531 2.08238 -2.16803 +H 2.56208 3.77238 -1.00376 +H 1.18722 2.58867 -0.95980 +H 4.98663 1.59288 0.73206 +H 3.45308 4.02033 1.42525 +H 5.01091 3.51596 2.08332 +H 3.56242 2.57575 2.46401 + +20 +-1911.07 +C 2.36370 -0.47149 -1.50860 +C 2.44870 0.01439 -0.07099 +C 3.25971 1.30052 0.01285 +C 2.59173 2.59551 -0.53301 +C 3.26349 3.34935 0.63774 +C 3.25218 2.00682 1.39860 +N 4.53643 1.81006 2.06059 +H 1.79770 -1.40689 -1.56175 +H 3.36169 -0.65144 -1.92241 +H 1.86468 0.26556 -2.14653 +H 2.92309 -0.76047 0.54146 +H 1.43738 0.16454 0.32287 +H 4.26778 1.16040 -0.40843 +H 1.49632 2.59868 -0.48423 +H 2.90343 2.90449 -1.53413 +H 4.25059 3.75097 0.37655 +H 2.66546 4.14997 1.08133 +H 2.36813 1.83785 2.02189 +H 5.35290 2.00405 1.48125 +H 4.66823 0.86510 2.42076 + +20 +-1917.37 +C 2.01584 -1.05657 -0.63830 +C 1.73258 0.33710 -0.09773 +C 2.99342 1.07660 0.32170 +C 3.64028 0.54909 1.58056 +C 3.89595 1.62431 -0.76525 +C 3.03598 2.56559 0.02348 +N 3.66095 3.51850 0.93640 +H 1.08657 -1.52567 -0.97724 +H 2.45535 -1.70309 0.12725 +H 2.70789 -1.02014 -1.48591 +H 1.05320 0.26697 0.75926 +H 1.19825 0.90218 -0.87182 +H 4.58152 1.05586 1.81268 +H 3.87108 -0.51534 1.48339 +H 2.96659 0.67822 2.43278 +H 3.62756 1.45474 -1.80231 +H 4.96709 1.63219 -0.59952 +H 2.18152 2.98738 -0.50422 +H 4.57080 3.19541 1.26054 +H 3.08889 3.64252 1.77128 + +20 +-1915.77 +C 2.96587 -1.03584 -0.67740 +C 2.39873 0.15776 0.07500 +C 3.36254 1.30552 0.09422 +C 3.47405 2.31247 -1.03231 +C 2.64010 2.24635 -2.26670 +C 2.84661 2.71091 0.27797 +N 3.56173 3.62784 1.16057 +H 2.25707 -1.86917 -0.65905 +H 3.90366 -1.37404 -0.22558 +H 3.17012 -0.78296 -1.72222 +H 2.18998 -0.13950 1.10955 +H 1.43768 0.44360 -0.36709 +H 4.28208 1.03396 0.60241 +H 4.46681 2.68416 -1.26084 +H 1.59535 1.99411 -2.05974 +H 3.04451 1.49899 -2.95544 +H 2.65226 3.21530 -2.77493 +H 1.76648 2.84898 0.28440 +H 4.56950 3.48860 1.10464 +H 3.30919 3.45737 2.13339 + +20 +-1933.2 +C 2.30498 -0.33111 -1.56557 +C 2.40776 0.12129 -0.11603 +C 3.15251 1.44767 0.03088 +C 2.44800 2.63717 -0.60833 +C 2.95513 3.84131 0.17563 +C 3.63435 3.26176 1.40834 +N 3.23236 1.85750 1.43607 +H 1.81355 -1.30767 -1.62128 +H 3.29719 -0.42480 -2.01837 +H 1.71801 0.37330 -2.16276 +H 2.92979 -0.65557 0.45652 +H 1.39773 0.19858 0.30575 +H 4.16734 1.35093 -0.37810 +H 1.35861 2.56229 -0.50052 +H 2.67382 2.72808 -1.67565 +H 3.66643 4.42569 -0.41804 +H 2.12125 4.49821 0.44590 +H 4.72360 3.34262 1.31363 +H 3.33262 3.77993 2.32315 +H 3.91374 1.29438 1.94195 + +18 +-1786. +C 0.84804 0.03699 0.01740 +C 2.16266 0.11649 0.26812 +C 3.02790 1.33961 0.20318 +C 2.32551 2.68810 0.09009 +C 3.38339 3.67802 0.55118 +C 4.33554 2.85964 1.41251 +N 3.78605 1.50400 1.44580 +H 0.32946 -0.91363 0.09703 +H 0.25628 0.90124 -0.26371 +H 2.67768 -0.80430 0.53669 +H 3.73013 1.21940 -0.63292 +H 1.45683 2.75283 0.75812 +H 1.98631 2.90171 -0.92872 +H 3.91712 4.09443 -0.31080 +H 2.93330 4.50785 1.10530 +H 5.33785 2.85687 0.96907 +H 4.41509 3.26610 2.42524 +H 4.53590 0.81848 1.50037 + +16 +-1629.56 +C 1.00000 0.00000 0.00000 +C 2.19016 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 4.21355 1.15056 0.80841 +C 5.60570 0.65509 1.14513 +C 5.44638 -0.85203 1.26663 +N 4.14068 -1.18186 0.70055 +H -0.06521 -0.00675 0.00858 +H 4.03269 0.02176 -1.02175 +H 3.64651 1.32637 1.73260 +H 4.23600 2.09024 0.24692 +H 6.29237 0.89195 0.32366 +H 5.99538 1.11201 2.05943 +H 6.25488 -1.37426 0.74464 +H 5.46884 -1.16113 2.31680 +H 4.19091 -1.97627 0.06758 + +17 +-1743.92 +C 1.27145 -0.20562 0.20988 +C 2.72794 -0.14925 -0.10329 +C 3.21973 -0.48564 -1.48686 +C 3.26953 0.94385 -0.99724 +C 4.57415 1.59791 -0.65502 +C 5.02421 2.20258 -1.88666 +C 5.39516 2.70095 -2.90180 +H 1.04203 0.45846 1.04884 +H 0.98640 -1.22361 0.49229 +H 0.65453 0.09694 -0.64251 +H 3.33015 -0.47583 0.73744 +H 2.49453 -0.72814 -2.25567 +H 4.15014 -1.03593 -1.57510 +H 2.54896 1.64769 -1.40431 +H 5.30408 0.87400 -0.27746 +H 4.41598 2.35283 0.12185 +H 5.72562 3.14523 -3.81220 + +20 +-1915.81 +C 1.77643 -0.56756 -1.20280 +C 2.37310 -0.01512 0.08276 +C 3.19342 1.25713 -0.16156 +C 4.46724 1.01926 -0.97485 +C 2.37416 2.51792 -0.55233 +C 3.17268 3.24133 0.53914 +N 3.49111 1.93025 1.13362 +H 1.14903 -1.43712 -0.98351 +H 2.55556 -0.88779 -1.90138 +H 1.15631 0.17966 -1.70851 +H 2.99891 -0.78576 0.54930 +H 1.55170 0.18753 0.78283 +H 5.09485 1.91583 -1.03490 +H 4.22780 0.73028 -2.00347 +H 5.07314 0.22089 -0.53219 +H 1.30032 2.45487 -0.33848 +H 2.51034 2.89472 -1.57007 +H 4.04970 3.78457 0.16957 +H 2.59245 3.90656 1.18436 +H 4.44831 1.83362 1.46909 + +20 +-1914.06 +C 0.54796 0.27965 0.37014 +C 1.80489 0.07520 -0.46335 +C 2.91834 1.03683 -0.08949 +C 3.60135 0.82236 1.25183 +C 4.26179 -0.54471 1.37229 +C 3.74849 1.62902 -1.21458 +N 2.74399 2.43087 -0.53578 +H -0.22200 -0.44062 0.07377 +H 0.14083 1.28655 0.22796 +H 0.74478 0.14184 1.43639 +H 1.53901 0.19275 -1.52098 +H 2.14991 -0.95822 -0.35552 +H 2.87799 0.95292 2.06402 +H 4.37598 1.58498 1.40667 +H 3.51333 -1.34190 1.42961 +H 4.86539 -0.59287 2.28290 +H 4.91076 -0.74838 0.51607 +H 3.51942 1.35443 -2.23755 +H 4.78286 1.89426 -1.03619 +H 3.17193 3.08551 0.12209 + +20 +-1916.77 +C 2.10264 -0.51005 -1.32940 +C 2.41312 0.06331 0.04390 +C 3.27063 1.31412 -0.08489 +C 2.58664 2.60335 -0.59201 +C 3.31059 3.30851 0.57197 +C 4.64322 3.97173 0.25761 +N 3.46026 1.98795 1.22221 +H 1.50373 -1.42095 -1.23498 +H 3.02336 -0.75926 -1.86684 +H 1.54192 0.20581 -1.93862 +H 2.94345 -0.69377 0.63365 +H 1.47196 0.27986 0.56779 +H 4.22342 1.10913 -0.59137 +H 1.49394 2.61110 -0.49792 +H 2.85830 2.92246 -1.60198 +H 2.66383 3.99319 1.13354 +H 5.31989 3.31155 -0.29573 +H 5.14871 4.28006 1.17910 +H 4.48491 4.86959 -0.34961 +H 4.36143 1.81622 1.66480 + +14 +-1541.79 +C 3.00329 -1.11283 0.46351 +C 2.39708 0.01243 0.06585 +C 3.01158 1.28859 0.04585 +C 2.47576 2.55857 -0.06984 +C 3.54204 3.48965 -0.05283 +C 4.70766 2.76888 0.05960 +N 4.37792 1.43833 0.11187 +H 2.45218 -2.04925 0.46029 +H 4.02543 -1.15796 0.81856 +H 1.35360 -0.04119 -0.24001 +H 1.42197 2.79137 -0.15309 +H 3.46598 4.56700 -0.12033 +H 5.74154 3.08361 0.10188 +H 5.04689 0.68403 0.17335 + +12 +-1385.06 +C 0.95060 -0.01746 -0.00463 +C 2.15063 0.00675 -0.00144 +C 3.56998 0.03575 0.00244 +C 4.39793 1.13727 0.00453 +C 5.73446 0.66457 0.00838 +C 5.68247 -0.71181 0.00844 +N 4.36193 -1.08281 0.00477 +H -0.11404 -0.03227 -0.00737 +H 4.07736 2.17110 0.00348 +H 6.63537 1.26458 0.01084 +H 6.46678 -1.45678 0.01082 +H 4.01794 -2.03355 0.00394 + +16 +-1682.44 +C 2.39843 -0.52786 -1.40733 +C 2.50942 0.02558 0.00456 +C 2.95903 1.44775 0.00357 +C 2.23096 2.62136 -0.00589 +C 3.15036 3.69681 -0.00182 +C 4.41407 3.15492 0.01123 +N 4.29077 1.79020 0.01556 +H 2.06179 -1.56910 -1.38108 +H 3.36417 -0.49597 -1.92322 +H 1.68065 0.04645 -2.00304 +H 3.20857 -0.58830 0.58481 +H 1.53507 -0.04987 0.50164 +H 1.15091 2.69448 -0.01592 +H 2.91402 4.75339 -0.00775 +H 5.39033 3.62138 0.01803 +H 5.06172 1.13582 0.02404 + +20 +-1907.99 +C 2.29368 -0.51603 -1.40630 +C 2.44240 0.03473 0.00360 +C 3.26515 1.31678 -0.01260 +C 2.57856 2.59188 -0.56603 +C 3.25357 3.30265 0.62136 +N 3.26374 1.99237 1.32023 +C 4.53600 1.78691 2.00452 +H 1.72095 -1.44842 -1.39187 +H 3.27186 -0.72147 -1.85229 +H 1.77193 0.19505 -2.05472 +H 2.93833 -0.71866 0.62775 +H 1.44771 0.20664 0.43149 +H 4.26424 1.16030 -0.44492 +H 1.48264 2.58704 -0.51663 +H 2.89364 2.91546 -1.56100 +H 4.23645 3.72569 0.37629 +H 2.64900 4.07437 1.10655 +H 4.60578 0.75317 2.35885 +H 4.59334 2.43657 2.88468 +H 5.41281 1.98919 1.37799 + +20 +-1907.37 +C 2.38064 -1.31178 -0.54940 +C 1.93153 0.00904 0.05920 +C 3.09801 0.91980 0.41361 +C 3.85638 0.51877 1.65491 +C 3.85694 1.59588 -0.71903 +N 2.89215 2.34176 0.07478 +C 3.48871 3.32475 0.96926 +H 1.50994 -1.91683 -0.82015 +H 2.98667 -1.89168 0.15207 +H 2.97605 -1.14870 -1.45288 +H 1.33790 -0.18616 0.96046 +H 1.25933 0.50621 -0.65248 +H 4.79989 1.06104 1.77284 +H 4.11290 -0.54540 1.62867 +H 3.24496 0.69468 2.54673 +H 3.56012 1.38892 -1.74055 +H 4.91288 1.80317 -0.59634 +H 2.96945 3.32487 1.93347 +H 3.36215 4.32151 0.53363 +H 4.56088 3.19339 1.15272 + +20 +-1909.97 +C 2.99585 -1.05868 -0.66618 +C 2.37583 0.14133 0.03158 +C 3.33471 1.29116 0.09599 +C 3.50398 2.29854 -1.03336 +C 2.73879 2.21886 -2.30927 +N 2.78923 2.64529 0.19172 +C 3.55154 3.51673 1.08059 +H 2.29149 -1.89610 -0.68248 +H 3.90502 -1.38642 -0.15043 +H 3.26649 -0.81889 -1.69970 +H 2.10269 -0.14391 1.05368 +H 1.44497 0.41529 -0.47564 +H 4.20763 1.05292 0.69613 +H 4.49621 2.70838 -1.19083 +H 1.68484 1.96528 -2.16013 +H 3.18343 1.46654 -2.96808 +H 2.77694 3.18278 -2.82659 +H 3.19673 3.39162 2.10876 +H 3.38781 4.56159 0.79784 +H 4.63295 3.33377 1.07481 + +20 +-1931.49 +C 1.96261 -0.32164 -1.44407 +C 2.38434 0.10012 -0.04420 +C 3.17396 1.40974 -0.03424 +C 2.38697 2.62119 -0.52266 +C 3.09458 3.76945 0.16576 +N 3.33844 3.24502 1.50630 +C 3.64304 1.81755 1.36616 +H 1.45069 -1.28849 -1.40762 +H 2.83175 -0.42313 -2.10156 +H 1.27543 0.40395 -1.88963 +H 3.00131 -0.69497 0.39175 +H 1.49176 0.19046 0.58674 +H 4.06128 1.29578 -0.67283 +H 1.33883 2.56835 -0.20196 +H 2.40892 2.71903 -1.61250 +H 4.04276 3.99995 -0.33347 +H 2.48253 4.67466 0.19304 +H 4.10402 3.74024 1.96028 +H 4.71990 1.64255 1.46810 +H 3.13565 1.25994 2.15966 + +17 +-1766.74 +C 1.04604 0.01462 0.00624 +C 2.37664 -0.04088 0.01613 +C 3.31610 -1.20752 0.08567 +C 4.62068 -0.38895 -0.03407 +C 4.36241 0.71476 -1.12934 +C 3.27990 1.13705 -0.05622 +C 4.45423 0.82009 0.95164 +H 0.44999 -0.89083 0.05877 +H 0.51790 0.96102 -0.05263 +H 3.19510 -1.89317 -0.75726 +H 3.25965 -1.73900 1.03922 +H 5.57160 -0.92051 -0.04527 +H 3.98984 0.36404 -2.09711 +H 5.17702 1.42733 -1.30429 +H 2.85603 2.13932 -0.08995 +H 5.27768 1.54341 0.98029 +H 4.16727 0.57730 1.97981 + +18 +-1785.84 +C 0.78072 0.07222 0.22221 +C 2.11946 0.09561 0.26789 +C 3.01003 1.30439 0.14450 +C 2.34962 2.67895 0.09382 +C 3.49881 3.59733 0.46201 +N 4.16586 2.89200 1.55399 +C 4.01152 1.45256 1.30217 +H 0.24229 -0.86637 0.31713 +H 0.18535 0.96907 0.08957 +H 2.63763 -0.85518 0.39150 +H 3.58822 1.18015 -0.78289 +H 1.54498 2.77218 0.83401 +H 1.94006 2.90766 -0.89514 +H 4.18372 3.71950 -0.38536 +H 3.15223 4.58590 0.77582 +H 5.14886 3.15117 1.60950 +H 4.97401 1.00249 1.03252 +H 3.66036 0.96799 2.22001 + +16 +-1651.87 +C 1.07370 -0.14730 -0.36004 +C 2.40252 0.00457 -0.32263 +C 3.09065 1.26070 -0.19873 +C 4.41701 1.40572 -0.14060 +C 4.78601 2.83562 0.00448 +N 3.53133 3.59431 -0.14269 +C 2.43575 2.60039 -0.10037 +H 0.63850 -1.13742 -0.45354 +H 0.38551 0.68815 -0.29673 +H 3.02466 -0.88685 -0.38734 +H 5.14294 0.60668 -0.17004 +H 5.22564 3.02274 0.98923 +H 5.50566 3.13738 -0.76321 +H 3.52942 4.01070 -1.07267 +H 1.74508 2.77915 -0.93138 +H 1.88776 2.70099 0.84257 + +16 +-1630.52 +C 1.00000 0.00000 0.00000 +C 2.19016 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 4.23119 1.12504 0.83159 +C 5.61997 0.59929 1.13421 +N 5.40569 -0.81789 1.42225 +C 4.25266 -1.25650 0.61997 +H -0.06580 0.00091 0.00343 +H 4.00359 0.09797 -1.02992 +H 3.66866 1.28231 1.76156 +H 4.25644 2.07507 0.28826 +H 6.27279 0.71258 0.26108 +H 6.07986 1.11463 1.98178 +H 6.23592 -1.36496 1.20046 +H 4.57212 -1.95220 -0.16554 +H 3.55428 -1.79341 1.27177 + +14 +-1493.62 +C 1.00000 0.00000 0.00000 +C 2.19016 0.00000 0.00000 +C 3.59616 0.00000 0.00000 +C 4.35335 -1.09624 -0.06524 +C 5.79188 -0.73303 -0.05757 +N 5.83935 0.73903 -0.17376 +C 4.45531 1.21471 0.05828 +H -0.06511 -0.00262 0.00117 +H 3.98936 -2.11207 -0.10634 +H 6.26565 -1.05061 0.87563 +H 6.32172 -1.19599 -0.89557 +H 6.08144 0.96389 -1.13892 +H 4.17832 1.94788 -0.70692 +H 4.39199 1.69195 1.04192 + +18 +-1789.99 +C 0.99288 -0.05531 0.26305 +C 2.37157 0.12424 -0.28394 +C 3.15937 1.19733 -0.10372 +C 2.80951 2.47721 0.58764 +C 3.56210 3.47533 -0.27708 +N 4.82252 2.80653 -0.61956 +C 4.51424 1.37240 -0.72464 +H 0.88395 -1.06942 0.66121 +H 0.25459 0.08012 -0.53357 +H 0.76597 0.64160 1.07429 +H 2.74905 -0.70590 -0.87874 +H 3.19995 2.47131 1.61160 +H 1.73902 2.69668 0.60548 +H 2.99502 3.69805 -1.19052 +H 3.74466 4.41673 0.24927 +H 5.16794 3.15226 -1.51278 +H 4.51284 1.05648 -1.77340 +H 5.27249 0.80426 -0.17693 + +18 +-1791.98 +C 2.55428 -0.52810 1.47773 +C 2.59630 0.01239 0.05621 +C 3.12408 1.40650 -0.01131 +C 4.25635 1.81978 -0.58569 +C 4.41758 3.28567 -0.42489 +N 3.15510 3.76238 0.16880 +C 2.40211 2.56354 0.58823 +H 2.19804 -1.56345 1.47649 +H 1.87710 0.05709 2.10867 +H 3.54857 -0.51322 1.93696 +H 1.58957 -0.01488 -0.37659 +H 3.21698 -0.65372 -0.55517 +H 4.97704 1.18789 -1.08295 +H 5.25655 3.51190 0.24060 +H 4.59308 3.77239 -1.38944 +H 2.62062 4.21838 -0.56887 +H 1.36961 2.62262 0.22871 +H 2.39315 2.49987 1.68089 + +20 +-1909.79 +C 1.88791 -0.60577 -1.34146 +C 2.37794 -0.07688 -0.00180 +C 3.18769 1.21843 -0.14535 +C 4.50318 1.02497 -0.90593 +C 2.37505 2.47315 -0.56182 +N 3.03749 3.23821 0.51433 +C 3.37131 1.97231 1.19980 +H 1.25496 -1.48588 -1.18914 +H 2.72115 -0.90457 -1.98427 +H 1.30048 0.14664 -1.87660 +H 2.98429 -0.84515 0.49293 +H 1.50396 0.09199 0.63965 +H 5.11284 1.93532 -0.90541 +H 4.32121 0.76167 -1.95243 +H 5.10135 0.22812 -0.45145 +H 1.29052 2.39254 -0.42012 +H 2.55944 2.85393 -1.57132 +H 3.86130 3.74725 0.19301 +H 4.37342 1.94328 1.63966 +H 2.65064 1.71329 1.98498 + +20 +-1915.83 +C 2.26628 -0.47754 -1.45736 +C 2.43919 0.03810 -0.03783 +C 3.28215 1.30611 -0.02725 +C 2.62288 2.60645 -0.56451 +C 3.21890 3.37062 0.63334 +N 4.52673 3.91307 0.25959 +C 3.40887 2.01756 1.34737 +H 1.67766 -1.39989 -1.45816 +H 3.23632 -0.68966 -1.91853 +H 1.75068 0.25683 -2.08431 +H 2.92847 -0.73396 0.56697 +H 1.45384 0.22104 0.40619 +H 4.26883 1.12445 -0.47763 +H 1.52553 2.58493 -0.54718 +H 2.93770 2.91796 -1.56554 +H 2.55654 4.08806 1.12326 +H 5.14465 3.26350 -0.22480 +H 5.05975 4.26994 1.05071 +H 4.35321 1.85812 1.87717 +H 2.59013 1.78885 2.04139 + +14 +-1540.54 +C 2.65260 -1.17701 0.35445 +C 2.21001 0.07379 0.16882 +C 3.01971 1.24446 0.09598 +C 2.51413 2.51267 -0.09636 +N 3.56569 3.39292 -0.11483 +C 4.73733 2.70581 0.06298 +C 4.42894 1.36921 0.19670 +H 1.95401 -2.00621 0.39569 +H 3.70557 -1.40878 0.46894 +H 1.13522 0.21245 0.06369 +H 1.50075 2.86938 -0.22191 +H 3.48765 4.39388 -0.24029 +H 5.68698 3.22310 0.07931 +H 5.14940 0.57685 0.35002 + +12 +-1384.4 +C 0.92573 0.05311 -0.00432 +C 2.12643 0.02172 -0.00125 +C 3.55004 -0.01852 0.00250 +C 4.37217 1.08531 0.00504 +N 5.67011 0.64208 0.00855 +C 5.68329 -0.72950 0.00824 +C 4.37595 -1.16656 0.00458 +H -0.13817 0.08009 -0.00697 +H 4.14890 2.14360 0.00469 +H 6.49024 1.23508 0.01100 +H 6.61758 -1.27468 0.01077 +H 4.05426 -2.19969 0.00333 + +17 +-1756.5 +C 1.32400 0.26054 0.32924 +C 2.74615 -0.06746 0.11682 +C 3.35218 -1.11983 -0.45538 +C 4.80244 -0.78788 -0.30014 +C 4.91255 0.75702 -0.65717 +C 3.89322 0.78831 0.56081 +C 4.93873 -0.23445 1.18353 +H 0.67559 -0.56437 0.01932 +H 1.04662 1.14776 -0.24682 +H 1.13180 0.46157 1.38794 +H 2.91625 -1.99295 -0.91055 +H 5.54017 -1.48752 -0.68769 +H 4.52218 1.06566 -1.63270 +H 5.88659 1.23372 -0.50002 +H 3.68566 1.72759 1.07002 +H 5.91475 0.16981 1.47392 +H 4.57291 -0.88387 1.98548 + +16 +-1681.39 +C 2.28884 -0.55070 -1.40249 +C 2.46214 0.00252 0.00362 +C 3.00512 1.39389 0.00420 +C 2.27876 2.56802 -0.01232 +N 3.15445 3.62158 -0.00547 +C 4.43737 3.14475 0.01623 +C 4.37801 1.76966 0.02324 +H 1.89047 -1.56938 -1.36322 +H 3.24426 -0.57912 -1.93712 +H 1.59556 0.06374 -1.98673 +H 3.13413 -0.65307 0.57068 +H 1.49564 -0.01518 0.52184 +H 1.21046 2.74261 -0.02891 +H 2.89344 4.59898 -0.01485 +H 5.28058 3.82185 0.02490 +H 5.23142 1.10365 0.03939 + +13 +-1408.87 +C 2.74726 -1.19613 0.33345 +C 2.28777 0.04776 0.13601 +C 3.06039 1.24906 0.05768 +N 2.49576 2.44778 -0.14372 +N 3.52581 3.30618 -0.15558 +C 4.73488 2.70849 0.03042 +C 4.46898 1.36786 0.17286 +H 2.05639 -2.03220 0.37381 +H 3.80101 -1.41693 0.45831 +H 1.21359 0.17851 0.02049 +H 3.32733 4.29108 -0.29657 +H 5.65449 3.27518 0.04469 +H 5.19433 0.58439 0.33736 + +11 +-1250. +C 0.96359 0.10856 0.00172 +C 2.16110 0.03106 -0.00080 +C 3.58246 -0.06182 -0.00381 +N 4.30240 1.06218 -0.00879 +N 5.57189 0.62122 -0.01046 +C 5.67444 -0.74072 -0.00671 +C 4.38412 -1.21740 -0.00229 +H -0.09842 0.18863 0.00391 +H 6.31909 1.30799 -0.01423 +H 6.63467 -1.23596 -0.00751 +H 4.06649 -2.24987 0.00148 + +15 +-1551.27 +C 2.21088 -0.50660 -1.39703 +C 2.46380 0.02262 0.00615 +C 3.05498 1.39103 -0.00248 +N 2.26697 2.47383 -0.00381 +N 3.12746 3.50409 -0.01307 +C 4.43495 3.11877 -0.01683 +C 4.42477 1.74636 -0.00946 +H 1.78064 -1.51214 -1.35206 +H 3.14084 -0.55975 -1.97369 +H 1.51384 0.13785 -1.94367 +H 3.13794 -0.66251 0.53398 +H 1.52157 0.02833 0.56730 +H 2.74879 4.44528 -0.01623 +H 5.23776 3.84226 -0.02401 +H 5.28173 1.08691 -0.01041 + +15 +-1511.77 +C 1.68882 -0.72774 -0.94812 +C 2.10048 0.14769 -0.02024 +C 3.13659 1.22202 -0.17734 +C 3.54564 1.61602 -1.59227 +C 3.73704 3.08209 -1.38886 +N 3.25573 3.56074 -0.28973 +N 2.66334 2.51173 0.33611 +H 0.92761 -1.46475 -0.70736 +H 2.08464 -0.74224 -1.95761 +H 1.65356 0.07504 0.97066 +H 4.03072 0.93059 0.38930 +H 2.77690 1.47744 -2.35801 +H 4.48339 1.15204 -1.90805 +H 4.23847 3.69476 -2.15095 +H 2.74062 2.57982 1.35112 + +13 +-1355.73 +C 1.00000 0.00000 0.00000 +C 2.19016 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 4.20419 -1.19231 -0.75601 +C 4.51007 -0.53924 -2.06363 +N 4.47314 0.75208 -2.06604 +N 4.16963 1.11087 -0.79179 +H -0.06586 0.00534 -0.00512 +H 4.01802 0.03493 1.02455 +H 3.51007 -2.02480 -0.89847 +H 5.14477 -1.55579 -0.33057 +H 4.77320 -1.14157 -2.94398 +H 3.58556 1.94664 -0.74617 + +17 +-1659.01 +C 3.19485 -1.14937 -0.50871 +C 2.48481 0.03302 0.13503 +C 3.28818 1.32522 0.01546 +C 3.45279 1.83656 -1.40853 +C 3.28740 3.29944 -1.16261 +N 2.82742 3.62062 0.00116 +N 2.58629 2.44952 0.63746 +H 2.60846 -2.06285 -0.36810 +H 4.18013 -1.30657 -0.05869 +H 3.32739 -0.99785 -1.58423 +H 2.31362 -0.19502 1.19458 +H 1.49610 0.15021 -0.32651 +H 4.27371 1.21087 0.48451 +H 2.67483 1.50591 -2.10293 +H 4.44304 1.63142 -1.82225 +H 3.53271 4.03249 -1.94364 +H 2.73348 2.51071 1.64592 + +20 +-1908.78 +C 1.84204 -0.10544 1.38950 +C 1.98255 0.35015 -0.05391 +C 3.20764 1.19087 -0.25112 +C 3.17589 2.37601 -1.18620 +N 3.21599 2.55982 0.26302 +C 4.52775 2.95656 0.78154 +C 4.46507 4.40316 1.24870 +H 0.97580 -0.76547 1.49902 +H 1.70348 0.75039 2.05959 +H 2.73366 -0.64871 1.72163 +H 1.07774 0.89377 -0.34899 +H 2.05197 -0.52834 -0.70513 +H 4.12233 0.61178 -0.18575 +H 2.23952 2.64110 -1.66308 +H 4.06010 2.60184 -1.76923 +H 5.33723 2.84950 0.04774 +H 4.78587 2.32323 1.63955 +H 4.21094 5.07704 0.42455 +H 5.43610 4.71101 1.65065 +H 3.71977 4.52986 2.04052 + +15 +-1498.52 +C 2.25625 -0.96853 -0.79844 +C 2.03956 0.24479 -0.27381 +C 3.05493 1.27183 -0.04543 +C 3.49374 2.13258 -1.18593 +N 2.61851 2.67545 -0.13834 +C 3.18520 3.55657 0.74560 +N 2.59118 4.57750 1.26105 +H 1.43877 -1.67118 -0.92759 +H 3.24709 -1.28577 -1.10819 +H 1.02251 0.49796 0.02146 +H 3.75987 1.06411 0.75299 +H 2.99431 2.05162 -2.14230 +H 4.50331 2.52087 -1.20043 +H 4.23548 3.34606 1.01335 +H 1.63615 4.59150 0.88393 + +17 +-1646.46 +C 0.47417 1.20729 0.21365 +C 1.74376 0.80498 -0.51938 +C 2.96506 1.34197 0.15852 +C 4.15041 1.77475 -0.64423 +N 3.28977 2.76923 0.01737 +C 3.80113 3.39511 1.12548 +N 3.56757 4.61630 1.46274 +H -0.40143 0.76413 -0.27001 +H 0.35064 2.29441 0.21401 +H 0.49838 0.87222 1.25546 +H 1.68516 1.15292 -1.55833 +H 1.81225 -0.28858 -0.55239 +H 3.12415 0.91923 1.14351 +H 4.08003 1.82363 -1.72230 +H 5.14383 1.67054 -0.22914 +H 4.46092 2.77223 1.75484 +H 2.93856 5.00742 0.75162 + +17 +-1775.09 +C 1.01240 0.02365 0.57022 +C 2.26915 0.00338 0.10972 +C 3.04797 -1.24299 -0.25285 +C 4.11239 -0.79096 -1.22168 +C 5.33754 -0.04525 -0.76453 +C 4.12697 0.70953 -1.24902 +C 3.07289 1.21819 -0.29810 +H 0.49215 0.96084 0.74354 +H 0.47318 -0.89488 0.77735 +H 2.40057 -1.99490 -0.71564 +H 3.51340 -1.67399 0.64034 +H 4.12872 -1.33625 -2.15451 +H 5.57213 -0.02836 0.29347 +H 6.20945 -0.06628 -1.40865 +H 4.15583 1.21919 -2.20122 +H 3.54731 1.67268 0.57830 +H 2.44115 1.96545 -0.78896 + +19 +-1894.87 +C -1.72021 0.71065 0.30706 +C -1.73083 -0.72940 -0.31817 +C -0.25001 -0.78277 0.13726 +C 1.06138 -1.15265 -0.51811 +C 2.00252 -0.03066 -0.02405 +C 1.07939 1.09729 0.48789 +C -0.24161 0.74616 -0.15881 +H -2.38832 1.43172 -0.17011 +H -1.86286 0.74436 1.39303 +H -1.88097 -0.76122 -1.40352 +H -2.40476 -1.44238 0.16297 +H -0.19791 -1.04670 1.20881 +H 1.41801 -2.14156 -0.21569 +H 0.98497 -1.13499 -1.61120 +H 2.65643 -0.37995 0.78185 +H 2.64041 0.31448 -0.84459 +H 1.01272 1.07133 1.58189 +H 1.44368 2.08469 0.19057 +H -0.19354 1.00958 -1.22962 + +15 +-1475.49 +C 1.44119 -0.51567 -0.70084 +C 1.81271 0.73669 -0.40352 +C 3.17323 1.27325 -0.49519 +C 3.70239 1.69321 -1.83431 +N 3.30661 2.69551 -0.84612 +N 4.44115 3.14468 -0.26986 +C 4.33826 4.38551 0.07063 +H 0.40716 -0.82842 -0.59733 +H 2.16005 -1.24933 -1.05111 +H 1.04768 1.42640 -0.04975 +H 3.87434 0.87338 0.23068 +H 3.05914 1.61994 -2.70167 +H 4.75782 1.55873 -2.03745 +H 5.19042 4.88815 0.55435 +H 3.43153 4.99469 -0.09390 + +17 +-1622.36 +C 2.45895 -1.02152 -0.03284 +C 2.02963 0.43427 -0.12483 +C 3.21231 1.35297 -0.10429 +C 3.76805 1.91268 -1.38089 +N 3.00215 2.76058 -0.46283 +N 3.89954 3.47853 0.24146 +C 3.42048 4.62610 0.58923 +H 1.58550 -1.68016 -0.06240 +H 2.99768 -1.21176 0.90188 +H 3.12226 -1.28971 -0.86189 +H 1.37793 0.66949 0.72421 +H 1.43538 0.57642 -1.03538 +H 3.88770 1.14764 0.71888 +H 3.27342 1.68393 -2.31575 +H 4.83651 2.07454 -1.45701 +H 4.04558 5.32023 1.17230 +H 2.40095 4.96760 0.33717 + +20 +-1910.29 +C 2.29917 -0.47835 -1.55249 +C 2.44399 -0.01668 -0.11168 +C 3.25096 1.27101 -0.04236 +C 2.56359 2.57592 -0.50316 +N 3.21080 3.27555 0.63168 +C 3.30471 1.97085 1.34177 +C 4.58728 1.82593 2.13756 +H 1.73490 -1.41486 -1.59734 +H 3.27909 -0.64657 -2.01089 +H 1.77112 0.26778 -2.15481 +H 2.94845 -0.79878 0.46731 +H 1.44934 0.12053 0.32825 +H 4.24797 1.14560 -0.49107 +H 1.46893 2.57387 -0.44013 +H 2.85624 2.94020 -1.49218 +H 4.11835 3.67291 0.38621 +H 2.42384 1.77789 1.96992 +H 5.47443 2.04028 1.53196 +H 4.68346 0.80459 2.51984 +H 4.59037 2.50439 2.99701 + +20 +-1916.54 +C 2.28363 -1.19337 -0.74194 +C 1.90607 0.12578 -0.08214 +C 3.11166 0.96512 0.29983 +C 3.90826 0.45131 1.47264 +N 3.86074 1.63910 -0.77264 +C 3.00810 2.47113 0.06479 +C 3.63557 3.47800 0.96624 +H 1.38163 -1.73894 -1.03618 +H 2.85394 -1.83269 -0.06230 +H 2.88949 -1.02852 -1.63794 +H 1.30789 -0.07388 0.81559 +H 1.25377 0.67999 -0.76936 +H 4.82855 1.01995 1.64092 +H 4.20535 -0.59070 1.31887 +H 3.30726 0.50304 2.38654 +H 3.42996 1.47342 -1.68341 +H 2.10527 2.86074 -0.39276 +H 4.67617 3.24321 1.21257 +H 3.06843 3.55261 1.89930 +H 3.62679 4.46333 0.48789 + +19 +-1785.82 +C 2.99426 -1.06088 -0.66011 +C 2.40966 0.14422 0.05860 +C 3.36930 1.29589 0.07248 +C 3.48273 2.29442 -1.05301 +N 2.67172 2.18073 -2.26389 +C 2.84394 2.69566 0.25774 +N 3.53648 3.60605 1.17021 +H 2.28735 -1.89646 -0.64057 +H 3.92449 -1.38931 -0.18382 +H 3.21940 -0.82790 -1.70608 +H 2.18333 -0.13390 1.09405 +H 1.45728 0.41875 -0.40756 +H 4.28909 1.03131 0.58593 +H 4.48204 2.68041 -1.24646 +H 1.69155 2.00578 -2.05078 +H 2.98660 1.40190 -2.83916 +H 1.76478 2.82965 0.25257 +H 4.54872 3.53300 1.07803 +H 3.32008 3.37783 2.13966 + +20 +-1914.75 +C 0.67066 0.49897 0.65419 +C 1.86977 0.21755 -0.23742 +C 3.05772 1.12930 0.03695 +C 3.94521 0.71700 1.19476 +N 3.35651 1.15049 2.45158 +C 3.75620 1.71350 -1.18244 +C 2.93293 2.60596 -0.30479 +H -0.16280 -0.15599 0.37983 +H 0.33272 1.53538 0.55172 +H 0.89776 0.32028 1.70902 +H 1.54813 0.32314 -1.28036 +H 2.17487 -0.82862 -0.11840 +H 4.94308 1.16034 1.10109 +H 4.07779 -0.37037 1.20247 +H 3.26627 2.16427 2.44407 +H 3.99371 0.92590 3.21289 +H 3.37237 1.48433 -2.16966 +H 4.83304 1.84196 -1.16247 +H 3.45465 3.33096 0.30937 +H 1.98910 2.96952 -0.69610 + +20 +-1904.4 +C 2.31101 -0.56349 -1.45561 +C 2.43079 -0.00653 -0.04641 +C 3.29487 1.24599 -0.03904 +C 2.68538 2.54411 -0.61714 +N 3.17078 3.29147 0.56239 +C 4.46246 3.91843 0.28081 +C 3.35632 2.02070 1.29605 +H 1.70527 -1.47462 -1.45518 +H 3.29691 -0.80785 -1.86639 +H 1.83875 0.16032 -2.12802 +H 2.87884 -0.76680 0.60273 +H 1.43011 0.20615 0.34677 +H 4.29903 1.03957 -0.43651 +H 1.59045 2.53631 -0.68781 +H 3.07980 2.85531 -1.59083 +H 4.88828 4.32144 1.20586 +H 4.32327 4.76176 -0.40373 +H 5.20036 3.24061 -0.16363 +H 4.28988 1.91270 1.86023 +H 2.52680 1.80753 1.98213 + +15 +-1528.46 +C 1.59398 -0.56458 -1.01246 +C 2.05185 0.23050 -0.03520 +C 3.17109 1.22397 -0.11260 +C 3.75273 1.62434 -1.49135 +N 3.99607 3.10285 -1.42878 +C 3.32112 3.46104 -0.38085 +N 2.67660 2.50793 0.34321 +H 0.77032 -1.24789 -0.82454 +H 2.00882 -0.56342 -2.01474 +H 1.57427 0.14737 0.93964 +H 3.98697 0.90210 0.54658 +H 3.06761 1.43205 -2.32351 +H 4.69364 1.09908 -1.68520 +H 3.25612 4.49308 -0.00029 +H 2.60554 2.65041 1.34241 + +13 +-1373.51 +C 1.00000 0.00000 0.00000 +C 2.19016 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 4.23629 -1.19089 -0.78224 +N 4.66128 -0.66305 -2.12109 +C 4.55653 0.62145 -1.97311 +N 4.13517 1.11555 -0.77795 +H -0.06602 -0.00411 -0.00645 +H 4.02624 0.02991 1.02156 +H 3.53111 -2.01902 -0.91305 +H 5.12935 -1.57348 -0.27358 +H 4.76458 1.36069 -2.76224 +H 3.56517 1.95195 -0.79781 + +15 +-1539.33 +C 0.99680 -0.00071 0.19731 +C 2.43461 0.11655 -0.18700 +C 3.16242 1.23833 -0.12336 +C 4.62460 1.36432 -0.52273 +N 4.92825 2.84110 -0.45805 +C 3.80958 3.35414 -0.02800 +N 2.79310 2.49946 0.22609 +H 0.81057 -0.98775 0.63442 +H 0.35931 0.10714 -0.68478 +H 0.70493 0.74647 0.94086 +H 2.91135 -0.79550 -0.53847 +H 4.79816 1.00736 -1.54287 +H 5.27726 0.83803 0.18257 +H 3.62255 4.42482 0.13762 +H 1.83146 2.76264 0.37483 + +17 +-1778.83 +C 0.88996 0.00360 0.24581 +C 2.34927 0.01402 -0.01414 +C 3.15183 1.08326 -0.16279 +C 4.55653 0.73633 -0.42078 +C 5.36242 -0.00131 0.61071 +C 4.57772 -0.78177 -0.41224 +C 3.16036 -1.25475 -0.14854 +H 0.49767 -1.01931 0.23296 +H 0.35462 0.57376 -0.52082 +H 0.66863 0.43422 1.22769 +H 2.81643 2.11165 -0.10581 +H 5.06019 1.25355 -1.22746 +H 6.44259 0.01632 0.51312 +H 5.01903 -0.00130 1.63976 +H 5.09433 -1.30974 -1.20003 +H 3.11723 -1.85280 0.76689 +H 2.79744 -1.85277 -0.99048 + +19 +-1784.77 +C 0.69299 0.29542 0.45310 +C 1.88294 0.11603 -0.47700 +C 3.11146 0.88693 -0.02471 +C 3.85012 0.26693 1.15355 +N 5.16762 0.86169 1.38681 +C 3.84015 1.69919 -1.08938 +N 3.03895 2.36318 -0.07148 +H -0.15195 -0.30661 0.10340 +H 0.37209 1.34120 0.48410 +H 0.93088 -0.01548 1.47450 +H 1.58443 0.42159 -1.48703 +H 2.13298 -0.94971 -0.54357 +H 3.97226 -0.81079 0.99562 +H 3.25128 0.40080 2.05939 +H 5.78622 0.58274 0.62583 +H 5.56844 0.44521 2.22611 +H 3.43718 1.73539 -2.09492 +H 4.90701 1.86803 -1.03420 +H 3.64957 2.73597 0.66531 + +17 +-1676.8 +C 3.14322 -1.13802 -0.52931 +C 2.46639 0.07047 0.09976 +C 3.34296 1.31617 0.05513 +C 3.60709 1.86547 -1.36437 +N 3.48970 3.35302 -1.26778 +C 2.94020 3.53418 -0.10732 +N 2.66531 2.44766 0.66140 +H 2.50000 -2.01901 -0.43990 +H 4.09170 -1.35895 -0.03006 +H 3.34330 -0.97482 -1.59234 +H 2.22067 -0.16344 1.14347 +H 1.51047 0.25561 -0.40670 +H 4.29428 1.14499 0.57284 +H 2.87401 1.50500 -2.09532 +H 4.60864 1.59013 -1.71068 +H 2.70113 4.51756 0.32777 +H 2.73412 2.55523 1.66609 + +15 +-1560.97 +C 2.38459 -0.53608 -1.40594 +C 2.50590 0.01656 0.00527 +C 2.97459 1.42609 0.00351 +C 2.29482 2.62524 -0.00571 +N 3.16640 3.68306 -0.00225 +C 4.36370 3.14567 0.00997 +N 4.30082 1.78161 0.01500 +H 2.03322 -1.57244 -1.37851 +H 3.34989 -0.51835 -1.92372 +H 1.67397 0.04794 -2.00108 +H 3.19696 -0.60747 0.58391 +H 1.53139 -0.04511 0.50357 +H 1.22367 2.78240 -0.01547 +H 5.30106 3.68533 0.01582 +H 5.09234 1.15350 0.02367 + +13 +-1419.85 +C 2.70047 -1.09192 0.38156 +C 2.19571 0.12981 0.16121 +C 2.95878 1.32555 0.09920 +C 2.47753 2.59391 -0.12432 +N 3.58605 3.39655 -0.09305 +C 4.66881 2.59636 0.14320 +N 4.31926 1.33570 0.26418 +H 2.05914 -1.96458 0.41649 +H 3.76679 -1.23793 0.53086 +H 1.12193 0.21877 0.01840 +H 1.48555 2.98500 -0.29635 +H 3.60749 4.39835 -0.22052 +H 5.67549 2.98512 0.21576 + +11 +-1261.18 +C 0.97532 -0.03120 -0.00260 +C 2.17488 0.00092 0.00043 +C 3.59574 0.03589 0.00408 +C 4.40511 1.14494 0.00353 +N 5.67785 0.64238 0.00819 +C 5.58248 -0.72199 0.01125 +N 4.32972 -1.11863 0.00886 +H -0.08883 -0.07041 -0.00526 +H 4.19705 2.20486 0.00041 +H 6.53649 1.17562 0.00922 +H 6.45172 -1.36625 0.01517 + +13 +-1372.06 +C 1.48801 -0.32370 -1.11607 +C 2.14038 0.09229 -0.02141 +C 3.26230 1.08672 0.04786 +C 2.75836 2.41191 0.52184 +N 2.96625 3.37598 -0.31574 +N 3.63364 2.83629 -1.45785 +C 3.80299 1.56895 -1.26156 +H 0.68694 -1.05370 -1.03733 +H 1.70665 0.05332 -2.11135 +H 1.83854 -0.33336 0.93479 +H 4.07513 0.72616 0.68220 +H 2.28525 2.53569 1.50514 +H 4.31481 0.89365 -1.96002 + +15 +-1511.5 +C 0.87282 0.26727 -0.21777 +C 2.18866 0.10622 -0.02158 +C 3.23802 1.17834 0.08474 +C 3.76144 1.37589 1.50644 +N 3.98128 2.81998 1.54927 +N 3.19373 3.48059 0.66531 +C 2.78647 2.59014 -0.18095 +H 0.21555 -0.59650 -0.27686 +H 0.40538 1.24226 -0.31214 +H 2.56364 -0.91276 0.07314 +H 4.05022 0.96567 -0.62060 +H 4.68648 0.82093 1.68856 +H 3.02066 1.08765 2.26176 +H 3.92031 3.20703 2.49216 +H 2.19111 2.83682 -1.07154 + +11 +-1214.49 +C 1.00000 0.00000 0.00000 +C 2.19016 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 4.21683 1.11182 -0.79979 +N 4.95863 0.71305 -1.78255 +N 4.95857 -0.71606 -1.78123 +C 4.21678 -1.11314 -0.79778 +H -0.06660 -0.00001 -0.00641 +H 4.05206 0.00089 1.00934 +H 4.03981 2.16527 -0.54495 +H 4.03968 -2.16609 -0.54103 + +13 +-1354.29 +C 1.00000 0.00000 0.00000 +C 2.19016 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 4.25056 -1.24241 0.63722 +N 4.60620 -0.76621 1.97385 +N 4.76087 0.57802 2.01038 +C 4.18621 1.02709 0.94066 +H -0.06605 -0.00105 0.00969 +H 4.03691 0.17740 -1.00183 +H 5.16341 -1.52687 0.10041 +H 3.58183 -2.10814 0.67678 +H 5.38340 -1.27257 2.39923 +H 4.11025 2.09975 0.70567 + +15 +-1519.72 +C 0.99045 -0.02741 -0.18072 +C 2.44862 0.04750 0.13619 +C 3.18719 1.16240 0.15033 +C 4.63587 1.34092 0.45420 +N 4.83000 2.77911 0.21454 +N 3.65609 3.44615 0.00059 +C 2.73122 2.54167 -0.09344 +H 0.74382 -1.02831 -0.54814 +H 0.70303 0.68407 -0.96000 +H 0.39611 0.15983 0.71812 +H 2.93263 -0.89867 0.37228 +H 5.27427 0.75771 -0.21502 +H 4.85188 1.09113 1.49760 +H 5.38950 3.22310 0.94299 +H 1.67274 2.75543 -0.29399 + +19 +-1898.75 +C 0.85530 0.10811 0.17935 +C 2.36913 0.03961 -0.01116 +C 3.14597 1.02549 0.92418 +C 4.16781 -0.09655 1.18589 +C 3.07862 -1.10731 0.78088 +C 2.76452 0.15549 -1.45561 +C 2.55042 -0.84396 -2.31958 +H 0.58339 0.06516 1.24032 +H 0.35154 -0.72838 -0.31726 +H 0.44836 1.04121 -0.22615 +H 2.59643 1.32363 1.82590 +H 3.55551 1.93076 0.46501 +H 5.02821 -0.07817 0.50720 +H 4.53072 -0.17710 2.21369 +H 3.43753 -1.96866 0.21003 +H 2.50284 -1.48529 1.63544 +H 3.22236 1.08023 -1.79744 +H 2.08813 -1.77961 -2.01663 +H 2.83543 -0.74493 -3.36207 + +15 +-1518.71 +C 3.12853 -1.22398 -0.52635 +C 2.44964 0.00438 0.06225 +C 3.36448 1.21958 0.05969 +C 2.74028 2.36925 0.77573 +N 2.52649 3.39407 0.01772 +N 2.98496 3.07738 -1.29608 +C 3.45678 1.87373 -1.27692 +H 2.45337 -2.08461 -0.48435 +H 4.03456 -1.47712 0.03347 +H 3.40401 -1.06309 -1.57315 +H 2.13967 -0.22302 1.08967 +H 1.53155 0.20826 -0.50349 +H 4.35588 1.00865 0.46752 +H 2.50295 2.32631 1.84684 +H 3.89700 1.36587 -2.14538 + +17 +-1657.3 +C 2.41515 -0.46190 -1.59143 +C 2.45115 0.06450 -0.16324 +C 3.34674 1.28920 -0.01913 +C 3.52973 1.72227 1.43158 +N 3.53906 3.17446 1.29775 +N 2.82734 3.58492 0.21973 +C 2.72383 2.54858 -0.54687 +H 1.79117 -1.35978 -1.64584 +H 3.41929 -0.72678 -1.93717 +H 1.99778 0.27865 -2.28021 +H 2.81831 -0.73479 0.49173 +H 1.42655 0.29764 0.15189 +H 4.31055 1.14661 -0.52196 +H 4.46037 1.34445 1.86411 +H 2.68979 1.40790 2.06130 +H 3.26744 3.66019 2.15360 +H 2.24979 2.57901 -1.53775 + +13 +-1407.22 +C 2.68176 -1.16399 0.36089 +C 2.21329 0.07545 0.16704 +C 2.99789 1.26007 0.09772 +C 2.49738 2.52528 -0.10215 +N 3.57605 3.36241 -0.10185 +N 4.74631 2.72955 0.08461 +C 4.39201 1.44618 0.20631 +H 2.00018 -2.00851 0.39880 +H 3.73793 -1.37668 0.48596 +H 1.13636 0.19064 0.05180 +H 1.49521 2.90297 -0.24199 +H 3.58874 4.36976 -0.22232 +H 5.16556 0.70727 0.36829 + +11 +-1251.02 +C 0.92673 0.02578 -0.00281 +C 2.12664 0.01895 -0.00060 +C 3.54871 0.01027 0.00209 +C 4.36748 1.11228 0.00494 +N 5.64367 0.62657 0.00682 +N 5.70698 -0.71710 0.00537 +C 4.42256 -1.09054 0.00244 +H -0.13814 0.03216 -0.00475 +H 4.16526 2.17342 0.00579 +H 6.51384 1.14854 0.00913 +H 4.18182 -2.14585 0.00076 + +15 +-1549.35 +C 2.30458 -0.54977 -1.40121 +C 2.46992 0.00843 0.00385 +C 2.98112 1.40520 0.00247 +C 2.25833 2.57994 -0.01335 +N 3.17105 3.59358 -0.00714 +N 4.44282 3.16605 0.01293 +C 4.32773 1.83616 0.01930 +H 1.92816 -1.57677 -1.35999 +H 3.25899 -0.55841 -1.93867 +H 1.59666 0.04909 -1.98434 +H 3.15676 -0.63291 0.56909 +H 1.50519 -0.03016 0.52398 +H 1.19664 2.77871 -0.02902 +H 2.99997 4.59396 -0.01523 +H 5.22670 1.23311 0.03512 + +20 +-1913.67 +C 1.34481 0.17961 1.24589 +C 2.01605 0.38483 -0.10362 +C 3.24744 1.22736 0.02237 +N 3.57913 2.20445 -1.01155 +C 3.14249 2.71077 0.28626 +C 4.14054 3.36274 1.19672 +C 3.92842 4.86577 1.27764 +H 0.48181 -0.48625 1.14528 +H 0.99303 1.13141 1.65546 +H 2.03811 -0.26012 1.96869 +H 1.29407 0.83458 -0.79691 +H 2.29464 -0.59026 -0.52176 +H 4.08399 0.68479 0.44863 +H 2.83228 2.28931 -1.70295 +H 2.15337 3.14922 0.34550 +H 5.16541 3.16011 0.86351 +H 4.03937 2.93426 2.20133 +H 3.99652 5.32708 0.28794 +H 4.68289 5.32303 1.92563 +H 2.94113 5.09788 1.68960 + +16 +-1621.14 +C 2.05823 -0.62674 -1.20172 +C 2.14884 0.30045 -0.23787 +C 3.28619 1.19068 0.00351 +N 3.73440 2.05212 -1.08569 +C 3.05450 2.68620 0.03719 +C 3.87482 3.51314 0.92108 +C 3.58498 3.82747 2.19065 +H 1.17615 -1.25145 -1.29540 +H 2.86671 -0.78096 -1.90998 +H 1.31351 0.39802 0.45327 +H 4.07236 0.77909 0.62879 +H 3.10445 1.97169 -1.88409 +H 2.06236 3.07281 -0.17277 +H 4.79750 3.90750 0.49694 +H 2.68030 3.46884 2.67036 +H 4.25414 4.45258 2.77320 + +14 +-1465.07 +C 1.99467 -0.59042 -1.20419 +C 2.11306 0.34022 -0.24729 +C 3.24614 1.25067 -0.06644 +N 3.55143 2.18747 -1.14153 +C 2.98929 2.73457 0.08996 +C 3.84999 3.49696 0.94481 +C 4.56905 4.13824 1.66065 +H 1.12229 -1.23373 -1.25484 +H 2.77150 -0.73045 -1.95027 +H 1.31032 0.42243 0.48384 +H 4.10691 0.82443 0.43970 +H 2.83797 2.14471 -1.86863 +H 1.96611 3.08904 0.01509 +H 5.21465 4.70737 2.28853 + +12 +-1311.31 +C 1.03307 -0.02830 -0.11400 +C 2.23048 0.01173 -0.04155 +C 3.65992 0.06693 0.05012 +N 4.45876 -0.65304 -0.93808 +C 4.43160 0.80361 -1.02176 +C 5.60862 1.52972 -0.64395 +C 6.58875 2.14614 -0.32742 +H -0.03063 -0.06121 -0.17212 +H 4.07207 0.06054 1.05456 +H 3.85559 -1.06087 -1.65177 +H 3.87859 1.21161 -1.86194 +H 7.46089 2.68919 -0.04512 + +20 +-1916.3 +C 2.88250 -1.01751 -0.36641 +C 2.34592 0.27658 0.22721 +C 3.40369 1.33673 0.27537 +N 3.57044 2.26198 -0.84136 +C 3.08799 2.81994 0.42967 +C 1.66239 3.29981 0.49906 +C 4.06286 3.65608 1.21761 +H 2.09995 -1.78253 -0.38406 +H 3.72274 -1.40172 0.22174 +H 3.23437 -0.86222 -1.39184 +H 1.99350 0.08412 1.24664 +H 1.47712 0.59394 -0.35919 +H 4.31952 0.97648 0.73424 +H 2.81149 2.17079 -1.51811 +H 1.00805 2.80078 -0.22298 +H 1.61095 4.37438 0.29194 +H 1.25595 3.12669 1.50112 +H 5.09133 3.28926 1.12696 +H 3.79617 3.64653 2.27979 +H 4.04684 4.69424 0.86871 + +17 +-1745.67 +C 0.90656 -0.01957 0.13974 +C 2.42118 -0.00404 -0.02866 +C 3.14906 1.06057 0.84772 +C 4.20883 -0.00582 1.18763 +C 3.16783 -1.08001 0.81704 +C 2.79321 0.01955 -1.43898 +C 3.09799 0.03818 -2.60048 +H 0.62026 -0.03823 1.19772 +H 0.46406 -0.90342 -0.33425 +H 0.44890 0.87102 -0.30692 +H 2.57809 1.39452 1.72296 +H 3.53075 1.94753 0.33156 +H 5.08103 0.01170 0.52497 +H 4.55232 -0.01771 2.22475 +H 3.56552 -1.94524 0.27491 +H 2.60344 -1.44970 1.68153 +H 3.36802 0.05478 -3.63094 + +18 +-1768.04 +C 1.42855 -0.04208 1.18157 +C 2.23714 0.21145 -0.08048 +C 3.32679 1.20891 0.16381 +N 3.75743 2.09891 -0.91001 +C 3.02744 2.68903 0.21220 +C 3.79559 3.53158 1.12636 +C 3.53679 3.71468 2.42832 +H 0.67046 -0.80918 1.00011 +H 0.92080 0.87004 1.50874 +H 2.07193 -0.37950 1.99976 +H 1.56188 0.54683 -0.87792 +H 2.68776 -0.72953 -0.41830 +H 4.11739 0.81597 0.79365 +H 3.14959 2.02483 -1.72457 +H 2.01988 3.02898 -0.00301 +H 4.65134 4.05262 0.69869 +H 2.70046 3.22279 2.91266 +H 4.16616 4.36012 3.03210 + +16 +-1612.99 +C 3.05562 -1.18011 -0.47517 +C 2.44868 0.06280 0.15614 +C 3.44718 1.17405 0.25496 +N 3.68090 2.05873 -0.87911 +C 2.98725 2.61378 0.28491 +C 3.69438 3.54533 1.10970 +C 4.28616 4.32949 1.80187 +H 2.31545 -1.98486 -0.52102 +H 3.91336 -1.53626 0.10493 +H 3.40199 -0.97444 -1.49332 +H 2.09354 -0.18222 1.16365 +H 1.57087 0.36992 -0.42518 +H 4.32189 0.90325 0.83669 +H 3.01797 1.88765 -1.63488 +H 1.92988 2.81473 0.14425 +H 4.81854 5.02400 2.40797 + +19 +-1785.25 +C 2.78029 -1.08344 -0.51925 +C 2.21860 0.24623 -0.04308 +C 3.29466 1.27568 0.12770 +N 3.46494 2.34832 -0.85113 +C 2.91263 2.69686 0.46203 +C 3.73589 3.48764 1.42970 +N 3.44690 4.90264 1.22846 +H 1.97508 -1.81376 -0.64529 +H 3.49438 -1.48722 0.20632 +H 3.29997 -0.97243 -1.47612 +H 1.71838 0.09548 0.92053 +H 1.45289 0.58854 -0.74977 +H 4.20012 0.88110 0.57542 +H 2.72235 2.34085 -1.55267 +H 1.85820 2.94868 0.50383 +H 4.80782 3.30694 1.28977 +H 3.47619 3.20138 2.45349 +H 3.70101 5.13838 0.26827 +H 4.06605 5.45087 1.82247 + +13 +-1373.02 +C 1.99470 -0.57331 -1.23385 +C 2.11986 0.33751 -0.25859 +C 3.25618 1.24155 -0.06511 +N 3.58022 2.17412 -1.13950 +C 3.00565 2.72600 0.09326 +C 3.82877 3.45907 1.01620 +N 4.46729 4.04962 1.78443 +H 1.12143 -1.21552 -1.29124 +H 2.76588 -0.70200 -1.98770 +H 1.32088 0.40111 0.47925 +H 4.11100 0.80585 0.44447 +H 2.87581 2.13016 -1.87693 +H 1.98783 3.08899 0.00158 + +11 +-1218.16 +C 1.04266 0.00523 -0.11874 +C 2.24053 0.02428 -0.04404 +C 3.67093 0.04526 0.04712 +N 4.44519 -0.68761 -0.95148 +C 4.46044 0.77940 -1.01241 +C 5.62397 1.51395 -0.59938 +N 6.54738 2.13190 -0.26429 +H -0.02163 -0.01527 -0.17826 +H 4.08203 0.00766 1.05227 +H 3.82601 -1.07242 -1.66610 +H 3.91990 1.21072 -1.84808 + +15 +-1521.36 +C 3.13371 -1.16670 -0.44421 +C 2.46997 0.06187 0.15727 +C 3.41910 1.21757 0.23748 +N 3.62711 2.08280 -0.91635 +C 2.89588 2.63776 0.23506 +C 3.52234 3.60194 1.10091 +N 3.99969 4.37564 1.82075 +H 2.42911 -2.00340 -0.47669 +H 4.00245 -1.47315 0.14779 +H 3.47710 -0.96781 -1.46472 +H 2.11965 -0.17677 1.16799 +H 1.58340 0.31868 -0.43501 +H 4.30165 0.99449 0.82899 +H 2.98241 1.85988 -1.67601 +H 1.83432 2.79079 0.07374 + +20 +-1909.91 +C 2.35577 -0.44462 -1.57157 +C 2.43576 0.04727 -0.13497 +C 3.31383 1.28810 -0.02964 +N 2.66459 2.52156 -0.55557 +C 3.28419 3.28540 0.55338 +C 3.36023 1.97497 1.36233 +C 4.60519 1.75542 2.19617 +H 1.75226 -1.35615 -1.62812 +H 3.35253 -0.66988 -1.96556 +H 1.89897 0.30618 -2.22434 +H 2.86035 -0.74997 0.48679 +H 1.42485 0.24079 0.24354 +H 4.31123 1.12319 -0.46247 +H 1.64567 2.50116 -0.50146 +H 4.25208 3.72569 0.28460 +H 2.65063 4.06857 0.97992 +H 2.45254 1.80446 1.95924 +H 5.51770 1.93217 1.61729 +H 4.63837 0.72863 2.57382 +H 4.61504 2.43121 3.05707 + +20 +-1919.46 +C 2.66820 -1.21875 -0.47136 +C 2.23517 0.04412 0.25941 +C 3.32814 1.09950 0.29894 +N 4.51093 0.77051 1.11072 +C 3.55817 1.92600 -0.94610 +C 2.88590 2.55023 0.24511 +C 3.57904 3.62578 1.01242 +H 1.84108 -1.93432 -0.51193 +H 3.50830 -1.70462 0.03415 +H 2.97669 -0.99440 -1.49730 +H 1.93981 -0.20902 1.28494 +H 1.33871 0.44018 -0.23428 +H 4.23846 0.53808 2.06468 +H 4.99090 -0.04753 0.73905 +H 2.95053 1.72985 -1.82212 +H 4.57376 2.22373 -1.18301 +H 1.82306 2.75449 0.17224 +H 4.66934 3.52977 0.98479 +H 3.25843 3.60784 2.05892 +H 3.32120 4.60527 0.59649 + +19 +-1776.98 +C 2.43160 -0.47397 -1.54329 +C 2.42344 0.04203 -0.11212 +C 3.32416 1.26390 0.03622 +N 2.74285 2.50034 -0.56325 +C 3.26478 3.27416 0.59325 +C 3.27305 1.97095 1.41729 +N 4.54783 1.81943 2.12577 +H 1.81073 -1.37115 -1.62652 +H 3.44709 -0.72988 -1.86173 +H 2.04059 0.27570 -2.23799 +H 2.78280 -0.75429 0.55076 +H 1.39347 0.26698 0.19133 +H 4.34024 1.06618 -0.33511 +H 1.72299 2.49586 -0.60503 +H 4.24084 3.73164 0.38878 +H 2.58868 4.05428 0.95657 +H 2.37466 1.79772 2.01806 +H 5.36869 2.03568 1.55852 +H 4.70165 0.87915 2.48773 + +19 +-1790.48 +C 2.70790 -1.21364 -0.45083 +C 2.22541 0.05642 0.23548 +C 3.28735 1.13878 0.26241 +N 4.47789 0.87217 1.10760 +C 3.50487 1.95196 -0.99055 +C 2.81661 2.58506 0.18204 +N 3.53411 3.60819 0.95820 +H 1.90420 -1.95628 -0.48185 +H 3.55582 -1.65743 0.08082 +H 3.02500 -1.00995 -1.47884 +H 1.91936 -0.17698 1.26247 +H 1.32802 0.41287 -0.28433 +H 4.18831 0.57056 2.03733 +H 5.02253 0.10493 0.71503 +H 2.90290 1.73583 -1.86529 +H 4.51038 2.27648 -1.23252 +H 1.75177 2.77284 0.07122 +H 4.48036 3.24822 1.12308 +H 3.13086 3.67096 1.89206 + +19 +-1899.18 +C 0.93193 0.07381 -0.19065 +C 2.40325 -0.05294 0.01361 +C 3.28012 -0.87182 -0.90508 +C 2.73836 -1.60816 -2.08297 +C 3.36502 0.63814 -0.92755 +C 4.54961 1.28853 -0.35931 +C 5.79049 1.21979 -0.85599 +H 0.54420 0.90739 0.40370 +H 0.42594 -0.83979 0.13693 +H 0.66502 0.25914 -1.23554 +H 2.64414 -0.09002 1.07152 +H 4.08505 -1.43059 -0.43765 +H 2.02629 -1.01264 -2.66196 +H 2.23599 -2.52364 -1.75616 +H 3.55650 -1.89096 -2.75281 +H 2.94382 1.15762 -1.78319 +H 4.38953 1.88939 0.53477 +H 6.00763 0.64170 -1.74851 +H 6.61170 1.73988 -0.37511 + +16 +-1644.06 +C 0.82998 0.41972 -0.13388 +C 2.12642 0.22582 0.15205 +C 3.26378 1.20387 0.04204 +N 3.92564 1.33028 1.35940 +C 3.67112 2.70102 1.83891 +C 3.11688 3.43704 0.67628 +C 2.88441 2.59589 -0.33127 +H 0.11204 -0.38382 -0.00235 +H 0.44933 1.37238 -0.48556 +H 2.41802 -0.76137 0.50788 +H 3.98624 0.81579 -0.68597 +H 4.92715 1.23871 1.20349 +H 4.60028 3.15974 2.19128 +H 2.95276 2.68483 2.66454 +H 2.90994 4.49664 0.67034 +H 2.46754 2.87031 -1.28967 + +14 +-1486.17 +C 1.00000 0.00000 0.00000 +C 2.19016 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +N 4.14680 -1.23186 0.63885 +C 4.58363 -0.85332 1.99672 +C 4.69160 0.62776 1.97463 +C 4.15214 1.10772 0.85179 +H -0.06501 -0.00875 0.00726 +H 4.03130 0.08023 -1.01760 +H 4.97598 -1.51152 0.11893 +H 5.54373 -1.32227 2.23287 +H 3.84408 -1.17540 2.73545 +H 5.10572 1.21895 2.77816 +H 4.06812 2.15459 0.59333 + +20 +-1917.84 +C 1.92626 -0.54526 -1.37459 +C 2.40193 -0.05474 -0.01443 +C 3.17538 1.25041 -0.10679 +N 4.45468 1.12195 -0.82106 +C 2.45152 2.53376 -0.59225 +C 3.16796 3.32579 0.52033 +C 3.44815 1.98630 1.23293 +H 1.32926 -1.45548 -1.25851 +H 2.76720 -0.77990 -2.03421 +H 1.30568 0.20596 -1.87298 +H 3.01663 -0.83080 0.45783 +H 1.52229 0.07852 0.62743 +H 5.04417 1.95340 -0.80914 +H 4.35657 0.86831 -1.80337 +H 1.36325 2.50378 -0.45423 +H 2.65387 2.86699 -1.61503 +H 4.07100 3.84639 0.18308 +H 2.54218 4.03123 1.07350 +H 4.44618 1.88315 1.67075 +H 2.71257 1.76653 2.01747 + +18 +-1790.23 +C 2.34774 -0.40613 -1.56995 +C 2.46381 0.14016 -0.15249 +C 3.47874 1.28424 -0.03412 +N 3.59834 1.68588 1.38817 +C 3.14220 3.08372 1.49234 +C 2.89239 3.53162 0.10181 +C 3.07730 2.52692 -0.75408 +H 1.66706 -1.26342 -1.58719 +H 3.32150 -0.74014 -1.94225 +H 1.95290 0.34590 -2.25961 +H 2.76635 -0.68299 0.50760 +H 1.47099 0.46564 0.18445 +H 4.45920 0.95114 -0.39570 +H 4.58590 1.66167 1.63636 +H 3.90811 3.70188 1.97166 +H 2.22550 3.13510 2.08787 +H 2.58956 4.53290 -0.16548 +H 2.95410 2.59579 -1.82518 + +15 +-1537.08 +C 0.92890 0.08856 0.02290 +C 2.24349 0.14751 -0.21872 +C 3.02421 1.40090 -0.10498 +N 4.32513 1.35839 -0.26817 +C 4.77220 2.76604 -0.08725 +C 3.50914 3.62590 -0.15167 +N 2.49039 2.64393 0.13242 +H 0.40240 -0.85662 -0.06277 +H 0.35157 0.95273 0.32968 +H 2.80857 -0.73601 -0.49618 +H 5.26566 2.85979 0.88700 +H 5.48568 3.04771 -0.86765 +H 3.36844 4.03730 -1.15692 +H 3.51946 4.44089 0.57674 +H 1.56698 2.81946 -0.24160 + +13 +-1374.88 +C 1.10643 0.03598 0.06916 +C 2.30785 0.03664 0.06659 +C 3.73562 0.04332 0.06182 +N 4.31665 -1.10479 -0.10577 +C 5.76350 -0.72222 -0.09489 +C 5.81425 0.81155 -0.23630 +N 4.47563 1.17767 0.16806 +H 0.04186 0.02169 0.07312 +H 6.20668 -1.04483 0.85411 +H 6.29574 -1.21325 -0.91540 +H 5.98701 1.09880 -1.27899 +H 6.58108 1.26279 0.39878 +H 4.07057 2.01951 -0.22096 + +17 +-1680.42 +C 2.85513 -0.56481 1.37640 +C 2.46775 0.11243 0.07510 +C 3.04910 1.49742 0.01677 +N 4.21136 1.72936 -0.53713 +C 4.40244 3.19895 -0.36968 +C 3.04356 3.76703 0.05608 +N 2.38577 2.57675 0.53911 +H 2.43744 -1.57522 1.42010 +H 2.48308 -0.00215 2.23909 +H 3.94352 -0.63852 1.47256 +H 1.37764 0.17636 -0.00691 +H 2.83855 -0.46819 -0.77612 +H 5.16125 3.37086 0.40237 +H 4.74693 3.65077 -1.30463 +H 2.50453 4.17486 -0.80527 +H 3.13516 4.53640 0.82712 +H 1.37318 2.55657 0.54167 + +13 +-1420.19 +C 3.07523 -1.15158 0.38259 +C 2.44609 -0.00359 0.10199 +C 3.05320 1.27475 0.03342 +N 2.47357 2.44335 -0.16156 +C 3.47628 3.37736 -0.15265 +C 4.69364 2.77651 0.04531 +N 4.41301 1.44214 0.15982 +H 2.50565 -2.07705 0.41358 +H 4.13362 -1.23404 0.59458 +H 1.37448 -0.02355 -0.08470 +H 3.26560 4.42986 -0.29087 +H 5.69956 3.16466 0.11102 +H 5.08807 0.70763 0.30565 + +11 +-1260.97 +C 0.96827 0.02105 0.00191 +C 2.16896 0.02359 0.00032 +C 3.58892 0.02269 -0.00262 +N 4.33702 1.10425 -0.00755 +C 5.63319 0.65546 -0.01067 +C 5.67352 -0.71856 -0.00746 +N 4.36227 -1.10791 -0.00178 +H -0.09678 0.03208 0.00272 +H 6.46633 1.34611 -0.01530 +H 6.48940 -1.42674 -0.00871 +H 4.00996 -2.05430 0.00173 + +15 +-1562.75 +C 2.34947 -0.50992 -1.40727 +C 2.54309 0.01795 0.00472 +C 3.00247 1.43410 -0.00134 +N 2.24120 2.50850 0.00076 +C 3.10179 3.57495 -0.00884 +C 4.40644 3.14603 -0.01644 +N 4.33126 1.78141 -0.01080 +H 2.00096 -1.54719 -1.38040 +H 3.28668 -0.48073 -1.97360 +H 1.60883 0.08389 -1.95393 +H 3.26554 -0.61113 0.53749 +H 1.59587 -0.05079 0.55199 +H 2.73488 4.59311 -0.00982 +H 5.34837 3.67474 -0.02500 +H 5.10925 1.13650 -0.01508 + +17 +-1747. +C 1.03079 0.00131 -0.04809 +C 2.52154 0.00091 -0.02026 +C 3.34753 -0.73983 -1.04711 +C 2.72899 -1.52245 -2.15558 +C 3.30175 0.77231 -1.06068 +C 4.46937 1.49240 -0.64861 +C 5.44791 2.10076 -0.30574 +H 0.64442 0.70912 0.69237 +H 0.64711 -0.99285 0.20155 +H 0.62952 0.29075 -1.02449 +H 2.89125 -0.01482 0.99998 +H 4.25196 -1.22470 -0.69116 +H 1.85481 -1.02559 -2.58727 +H 2.41915 -2.50802 -1.79297 +H 3.45864 -1.67074 -2.95833 +H 2.73752 1.23917 -1.86252 +H 6.31317 2.63775 -0.00019 + +19 +-1781.6 +C 1.93545 -0.59045 -1.33914 +C 2.42315 -0.09019 0.01295 +C 3.15958 1.23248 -0.09612 +N 4.44351 1.13612 -0.82847 +C 2.39805 2.51024 -0.53869 +N 3.11350 3.28490 0.50475 +C 3.39993 2.01732 1.22360 +H 1.36455 -1.51621 -1.21485 +H 2.77003 -0.80100 -2.01524 +H 1.28639 0.14602 -1.82388 +H 3.06673 -0.85005 0.47257 +H 1.55272 0.01979 0.67101 +H 4.99104 1.99436 -0.81645 +H 4.33523 0.89227 -1.81227 +H 1.31506 2.47287 -0.36683 +H 2.56410 2.85848 -1.56360 +H 3.95671 3.73966 0.15822 +H 4.39939 1.95650 1.66719 +H 2.66918 1.81013 2.01560 + +15 +-1522.37 +C 0.93030 0.07045 -0.15381 +C 2.26614 0.13150 -0.18712 +C 3.03607 1.38341 -0.03851 +N 4.33418 1.40911 -0.02056 +N 4.68439 2.70389 0.17757 +C 3.59081 3.61441 -0.13540 +C 2.38408 2.73054 0.11108 +H 0.42804 -0.88608 -0.26410 +H 0.30167 0.94231 -0.01242 +H 2.86364 -0.76538 -0.31899 +H 5.55833 2.94759 -0.29025 +H 3.63825 3.91747 -1.18739 +H 3.59574 4.50750 0.49484 +H 1.59540 2.89511 -0.62607 +H 1.99698 2.83346 1.12935 + +13 +-1383.34 +C 2.85354 -1.18046 0.35463 +C 2.29045 0.00989 0.11993 +C 3.05623 1.26481 0.01817 +N 2.51853 2.42399 -0.20931 +N 3.55552 3.40475 -0.24187 +C 4.67946 2.80362 -0.03311 +C 4.54038 1.33976 0.16620 +H 2.23299 -2.06999 0.41839 +H 3.92066 -1.31692 0.48891 +H 1.21654 0.10726 -0.00938 +H 5.65699 3.30165 -0.00128 +H 5.06551 0.79163 -0.61721 +H 4.87472 1.05252 1.16396 + +13 +-1360.81 +C 1.07831 -0.07951 -0.00482 +C 2.27742 -0.00482 0.02057 +C 3.70278 0.08806 0.04918 +N 4.36116 -1.02550 0.06126 +N 5.66904 -0.65188 0.12345 +C 5.84655 0.74789 -0.26314 +C 4.48853 1.34339 0.06870 +H 0.01651 -0.15929 -0.02653 +H 6.28239 -1.29262 -0.38347 +H 6.04396 0.81967 -1.33863 +H 6.66201 1.23006 0.28198 +H 4.13755 2.05828 -0.67873 +H 4.45412 1.77924 1.07160 + +11 +-1221.89 +C 0.96966 0.12730 -0.00067 +C 2.16816 0.04493 0.00018 +C 3.59027 -0.06072 0.00116 +N 4.27782 1.03338 -0.00699 +N 5.66214 0.65169 -0.00407 +C 5.71767 -0.64208 0.00564 +C 4.38316 -1.30075 0.01053 +H -0.09230 0.21367 -0.00152 +H 6.64868 -1.22421 0.01000 +H 4.23320 -1.89856 -0.88877 +H 4.23316 -1.88492 0.91872 + +17 +-1661.44 +C 2.62971 -0.51212 1.39387 +C 2.52474 0.09755 0.00927 +C 3.05643 1.49799 0.00888 +N 4.25378 1.80239 -0.38828 +N 4.38588 3.13390 -0.17242 +C 3.09522 3.79006 -0.00321 +C 2.24659 2.64910 0.52188 +H 2.26163 -1.54264 1.38605 +H 2.04031 0.05524 2.12186 +H 3.66818 -0.52071 1.74193 +H 1.48143 0.11513 -0.32132 +H 3.09602 -0.50168 -0.70758 +H 4.98153 3.58615 -0.86719 +H 2.71632 4.13893 -0.97031 +H 3.14169 4.63465 0.68919 +H 1.23610 2.64544 0.10792 +H 2.21922 2.61399 1.61476 + +15 +-1525.09 +C 2.38119 -0.48748 -1.40422 +C 2.44885 0.03243 0.01893 +C 2.99856 1.42136 0.04485 +N 2.26881 2.49230 0.11377 +N 3.14104 3.62292 0.09868 +C 4.35595 3.19124 0.01176 +C 4.45499 1.71118 -0.04208 +H 1.95785 -1.49644 -1.42209 +H 3.37646 -0.52694 -1.85906 +H 1.75585 0.15868 -2.02944 +H 3.08864 -0.61219 0.63006 +H 1.44823 0.03610 0.46382 +H 5.24609 3.83278 -0.02149 +H 4.88744 1.38095 -0.98666 +H 5.00274 1.31992 0.81553 + +20 +-1915.97 +C 1.07627 -0.24925 -0.40981 +C 2.58512 -0.14978 -0.56292 +C 3.19428 0.78842 0.47716 +C 4.67973 0.90248 0.30099 +C 5.56263 1.15786 1.49560 +C 5.59129 -0.18088 0.81455 +N 6.76115 -0.56167 0.02976 +H 0.66350 -0.93701 -1.15504 +H 0.60239 0.72785 -0.55010 +H 0.80597 -0.62307 0.58330 +H 2.82493 0.20369 -1.57299 +H 3.02367 -1.14989 -0.46606 +H 2.95112 0.42837 1.48467 +H 2.75387 1.78727 0.38059 +H 4.93877 1.40573 -0.62393 +H 5.11123 1.20740 2.47979 +H 6.41022 1.82206 1.37260 +H 5.13289 -1.00511 1.35601 +H 7.19281 0.24823 -0.41392 +H 6.49329 -1.18640 -0.72987 + +18 +-1772.67 +C 0.94754 0.14491 -0.86809 +C 2.41468 0.07643 -0.59785 +C 3.21443 1.15032 -0.49763 +C 4.65578 1.11455 -0.22473 +C 5.58500 0.53955 -1.26113 +C 5.56592 2.01919 -1.02108 +N 6.71197 2.65667 -0.37407 +H 0.71434 -0.38704 -1.79521 +H 0.59191 1.17579 -0.96713 +H 0.39581 -0.32904 -0.05076 +H 2.84037 -0.91718 -0.48135 +H 2.77521 2.14022 -0.60950 +H 4.90467 0.93483 0.81602 +H 5.17180 0.17959 -2.19747 +H 6.43724 -0.03355 -0.91603 +H 5.11644 2.62093 -1.80924 +H 7.11938 2.05532 0.34063 +H 6.42113 3.50666 0.10809 + +18 +-1772.84 +C 2.32116 -0.63152 -1.44908 +C 2.40119 0.17779 -0.17958 +C 1.58574 -0.10077 0.85230 +C 3.45207 1.21265 -0.12707 +C 3.49250 2.29118 -1.18011 +C 3.07907 2.63713 0.21703 +N 3.96930 3.44650 1.04935 +H 3.30623 -1.03493 -1.70506 +H 1.97343 -0.00926 -2.27950 +H 1.63203 -1.47767 -1.35641 +H 0.83632 -0.88395 0.79536 +H 1.65104 0.45339 1.78368 +H 4.40943 0.84062 0.22582 +H 2.72352 2.32374 -1.94338 +H 4.46338 2.62040 -1.53153 +H 2.02335 2.86506 0.35354 +H 4.94670 3.20232 0.89617 +H 3.78891 3.26697 2.03681 + +19 +-1899.95 +C 0.79640 -0.02228 0.25639 +C 2.29122 0.06942 0.02096 +C 3.06556 1.07893 0.90240 +C 4.16347 0.01239 1.11663 +C 3.15427 -1.05688 0.63701 +C 5.43813 0.10517 0.34968 +C 5.53973 0.63616 -0.87457 +H 0.37092 -0.86540 -0.29727 +H 0.29700 0.89028 -0.08459 +H 0.56151 -0.16070 1.31678 +H 2.49943 0.20670 -1.04870 +H 2.54928 1.34790 1.83291 +H 3.35753 2.00854 0.40516 +H 4.40605 -0.10476 2.18194 +H 3.52454 -1.79815 -0.07770 +H 2.67343 -1.59244 1.46490 +H 6.32737 -0.29500 0.83118 +H 4.69389 1.04985 -1.41192 +H 6.50126 0.66859 -1.37809 + +20 +-1917.03 +C 1.18212 0.17876 0.19286 +C 2.66670 -0.03110 -0.10279 +C 2.84709 -0.76068 -1.43361 +C 3.38913 1.29232 -0.12951 +C 3.86632 1.92011 1.15553 +C 4.86155 1.35401 0.18398 +N 5.71831 2.25976 -0.57293 +H 1.04467 0.68080 1.15675 +H 0.65217 -0.77872 0.23212 +H 0.70684 0.80082 -0.57395 +H 3.08394 -0.66451 0.69033 +H 2.44158 -0.17590 -2.26694 +H 2.34043 -1.73121 -1.41926 +H 3.90845 -0.93658 -1.63993 +H 2.99660 1.95902 -0.89028 +H 3.71560 1.38523 2.08641 +H 3.79146 2.99648 1.25583 +H 5.35027 0.42911 0.48442 +H 5.23217 3.12359 -0.80966 +H 5.98764 1.83841 -1.46149 + +16 +-1623.49 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.06718 -0.00300 0.04361 +C 5.82653 -0.72469 -1.03812 +C 5.83136 0.77473 -1.00148 +N 7.06770 1.47778 -0.64886 +H 0.60597 1.02086 0.01163 +H 0.60592 -0.52054 0.87824 +H 0.60601 -0.50032 -0.88995 +H 5.49299 -0.04801 1.04135 +H 5.27078 -1.20507 -1.83572 +H 6.72810 -1.25571 -0.75624 +H 5.25165 1.27073 -1.77841 +H 7.56384 1.00972 0.10819 +H 6.85665 2.41540 -0.30721 + +20 +-1913.58 +C 1.24671 0.01137 -0.65091 +C 2.74753 0.06880 -0.88475 +C 3.48829 0.59328 0.34530 +C 4.98636 0.63106 0.07806 +C 5.52587 1.75538 -0.83629 +C 6.65771 1.86076 0.19988 +N 5.73025 1.27893 1.19372 +H 0.73865 -0.37386 -1.54027 +H 0.84582 1.00691 -0.43508 +H 1.00542 -0.64648 0.19016 +H 2.95357 0.71023 -1.75031 +H 3.11288 -0.93362 -1.14030 +H 3.28168 -0.06378 1.19965 +H 3.11153 1.58987 0.60609 +H 5.39277 -0.35913 -0.17374 +H 4.89288 2.64866 -0.89513 +H 5.82456 1.45650 -1.84400 +H 7.52583 1.22804 -0.01817 +H 6.99971 2.87368 0.42724 +H 6.16038 0.63180 1.85230 + +18 +-1768.81 +C 2.46433 3.40805 -0.52178 +C 2.86689 2.14717 -0.72359 +C 3.24117 1.19535 0.37823 +C 4.69131 0.76190 0.19306 +C 5.80030 1.76369 0.59973 +C 6.50073 0.52985 1.19034 +N 5.16798 -0.10400 1.31081 +H 2.19504 4.04673 -1.35796 +H 2.39043 3.83062 0.47593 +H 2.91300 1.76667 -1.74245 +H 2.57857 0.32394 0.32082 +H 3.08849 1.65344 1.36299 +H 4.87167 0.29971 -0.78907 +H 5.50219 2.50613 1.34945 +H 6.32221 2.26538 -0.21867 +H 7.17165 0.01621 0.49167 +H 7.02221 0.68705 2.13800 +H 5.15248 -1.10304 1.11212 + +16 +-1614.04 +C 3.53243 -1.16966 -2.35804 +C 3.57839 -0.64119 -1.29263 +C 3.63416 0.00000 0.00000 +C 4.39717 1.32047 -0.07442 +C 3.68435 2.52086 -0.74124 +C 4.28669 3.33914 0.41229 +N 4.33686 2.08980 1.20433 +H 3.48856 -1.64469 -3.31109 +H 4.13051 -0.66636 0.71610 +H 2.61741 0.16261 0.37863 +H 5.43045 1.18638 -0.42666 +H 2.58862 2.47554 -0.72786 +H 4.02264 2.78646 -1.74537 +H 5.27406 3.76315 0.19406 +H 3.64445 4.12063 0.82578 +H 5.16125 1.99697 1.79724 + +18 +-1769.53 +C 0.97002 1.69066 1.26277 +C 2.45447 1.53456 1.22318 +C 3.16166 1.37224 0.09325 +C 4.63580 1.22000 0.06990 +C 5.48821 2.34489 0.69370 +C 6.34628 1.18919 1.24011 +N 5.15123 0.32216 1.13157 +H 0.70833 2.64894 1.72171 +H 0.52700 0.88942 1.86207 +H 0.52310 1.65692 0.26409 +H 2.96267 1.54806 2.18557 +H 2.65632 1.35259 -0.86825 +H 4.98629 0.93274 -0.93146 +H 5.00368 2.94257 1.47482 +H 5.98824 3.01597 -0.00975 +H 7.16993 0.89002 0.58133 +H 6.72805 1.32055 2.25576 +H 5.33197 -0.63070 0.82474 + +18 +-1768.67 +C 0.89682 0.31036 0.45388 +C 2.36059 0.08131 0.22524 +C 2.89157 -1.15412 0.22283 +C 3.26996 1.23652 -0.00474 +C 2.68440 2.65488 -0.19525 +C 3.84327 3.09238 0.71844 +N 3.83421 1.72300 1.28051 +H 0.73848 0.92745 1.34379 +H 0.35489 -0.62915 0.60629 +H 0.44748 0.81117 -0.40931 +H 2.27773 -2.03387 0.39049 +H 3.95300 -1.32040 0.06546 +H 4.04274 1.01464 -0.75647 +H 1.69828 2.85133 0.23980 +H 2.70819 3.05085 -1.21405 +H 4.76735 3.34626 0.18588 +H 3.61107 3.88518 1.43400 +H 4.74828 1.33925 1.50765 + +20 +-1914.57 +C 1.12881 0.08916 0.21159 +C 2.63189 -0.00231 -0.04945 +C 2.88902 -0.76005 -1.35305 +C 3.22247 1.40579 -0.13073 +C 3.26259 2.23588 1.17766 +C 4.65750 2.66381 0.69718 +N 4.71231 1.40888 -0.08428 +H 0.92521 0.59651 1.16046 +H 0.67942 -0.90812 0.26249 +H 0.62106 0.65256 -0.57940 +H 3.09157 -0.56298 0.77651 +H 2.45974 -0.23129 -2.21158 +H 2.44830 -1.76186 -1.31494 +H 3.96200 -0.87496 -1.53901 +H 2.82523 1.98330 -0.97884 +H 3.27293 1.64485 2.10124 +H 2.52009 3.03269 1.26656 +H 4.66232 3.56940 0.07934 +H 5.42022 2.75551 1.47462 +H 5.16748 1.49048 -0.99188 + +20 +-1915.1 +C 0.83326 -0.06821 -0.02627 +C 2.32066 -0.22769 -0.34430 +C 2.51983 -0.61869 -1.80933 +C 3.11511 1.02451 0.02836 +C 2.79596 2.29518 -0.72150 +C 3.57649 1.15729 1.46794 +N 4.52060 0.80775 0.41640 +H 0.68580 0.22423 1.01878 +H 0.30033 -1.01076 -0.19136 +H 0.36288 0.69389 -0.65618 +H 2.68762 -1.06779 0.26200 +H 2.09492 0.12650 -2.48977 +H 2.03403 -1.57712 -2.02178 +H 3.58411 -0.72043 -2.04649 +H 3.39964 3.13947 -0.36861 +H 1.74605 2.57286 -0.58968 +H 2.99400 2.17937 -1.79135 +H 3.33718 0.36743 2.17022 +H 3.67920 2.14199 1.90734 +H 5.10180 1.60778 0.16051 + +16 +-1617.09 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.07537 0.04823 -0.01868 +C 5.74269 1.09478 0.89860 +C 6.72338 -0.04200 1.23580 +N 5.65165 -0.99413 0.86648 +H 0.60598 1.02087 0.01176 +H 0.60601 -0.52057 0.87826 +H 0.60592 -0.50028 -0.88993 +H 5.50014 0.03297 -1.03164 +H 5.14059 1.42865 1.75268 +H 6.17623 1.96721 0.40220 +H 7.60092 -0.08724 0.57988 +H 7.04897 -0.09542 2.27683 +H 5.96200 -1.83069 0.37756 + +17 +-1746.44 +C 0.94714 -0.00222 0.05021 +C 2.46142 0.00883 0.01312 +C 3.17199 1.04581 0.91879 +C 4.24334 -0.03069 1.23308 +C 3.18457 -1.09044 0.83108 +C 5.43447 0.00961 0.40335 +C 6.41916 0.04194 -0.28361 +H 0.55550 -0.86115 -0.50402 +H 0.54467 0.90618 -0.40926 +H 0.56759 -0.05950 1.07556 +H 2.82132 0.05431 -1.02478 +H 2.59316 1.34700 1.80079 +H 3.51784 1.95129 0.41084 +H 4.50093 -0.07269 2.29854 +H 3.54078 -1.94742 0.25122 +H 2.61011 -1.46938 1.68566 +H 7.29127 0.07037 -0.89493 + +20 +-1914.67 +C 1.06308 0.09963 -0.40486 +C 2.48802 -0.40738 -0.55710 +C 3.45655 0.36425 0.34340 +C 4.88606 -0.12612 0.21376 +C 5.61061 0.29130 -1.03858 +C 5.70330 -0.26259 1.48432 +N 5.19953 -1.44057 0.79200 +H 0.38690 -0.47106 -1.04932 +H 0.99037 1.15519 -0.68660 +H 0.71623 -0.00548 0.62832 +H 2.78892 -0.31648 -1.60600 +H 2.51733 -1.47485 -0.31018 +H 3.11788 0.28014 1.38435 +H 3.42249 1.43238 0.09564 +H 6.64293 -0.07504 -1.05996 +H 5.64610 1.38447 -1.10845 +H 5.10542 -0.09328 -1.93061 +H 5.23795 -0.04077 2.43727 +H 6.77394 -0.10082 1.45117 +H 5.94138 -1.90675 0.26718 + +20 +-1908.14 +C 1.25982 -0.36553 -0.61381 +C 2.77051 -0.20938 -0.57270 +C 3.20437 0.78071 0.50781 +C 4.69286 0.96002 0.51857 +C 5.41636 1.24072 1.81855 +N 5.52355 -0.05656 1.15774 +C 6.79751 -0.26411 0.47638 +H 0.97447 -1.09161 -1.38261 +H 0.77308 0.58621 -0.84873 +H 0.87495 -0.72107 0.34739 +H 3.12808 0.12670 -1.55324 +H 3.22915 -1.18762 -0.38757 +H 2.84536 0.43708 1.48730 +H 2.73836 1.75663 0.32485 +H 5.05902 1.43772 -0.38360 +H 4.84813 1.24855 2.74037 +H 6.27191 1.90425 1.80424 +H 6.65240 -0.93067 -0.38052 +H 7.50176 -0.74992 1.15894 +H 7.26868 0.65620 0.10888 + +18 +-1764.33 +C 0.95234 0.02442 -0.69320 +C 2.41890 0.01184 -0.41147 +C 3.21607 1.08521 -0.52968 +C 4.65517 1.11267 -0.26259 +C 5.59969 0.53152 -1.29202 +N 5.46535 1.97142 -1.12283 +C 6.59477 2.58228 -0.42979 +H 0.72081 -0.68158 -1.49697 +H 0.59588 1.01483 -0.99569 +H 0.39829 -0.27840 0.20104 +H 2.84413 -0.93790 -0.09788 +H 2.77701 2.03147 -0.84539 +H 4.92985 1.03682 0.78418 +H 5.18817 0.12564 -2.20900 +H 6.50396 0.04583 -0.94564 +H 6.27209 3.51353 0.04753 +H 7.37595 2.83504 -1.15444 +H 7.04810 1.94945 0.34308 + +20 +-1909.13 +C 1.18663 0.14280 0.16880 +C 2.67861 -0.06095 -0.09111 +C 2.89013 -0.81654 -1.40298 +C 3.38705 1.26822 -0.13063 +C 3.84731 1.92422 1.15483 +N 4.80191 1.32075 0.23246 +C 5.56065 2.29806 -0.54264 +H 1.02485 0.66279 1.11976 +H 0.66246 -0.81773 0.21599 +H 0.72254 0.74640 -0.61998 +H 3.08275 -0.67596 0.72255 +H 2.49709 -0.25211 -2.25688 +H 2.38953 -1.79057 -1.37889 +H 3.95665 -0.98984 -1.58562 +H 3.03681 1.91047 -0.93213 +H 3.70180 1.39642 2.08986 +H 3.80574 3.00433 1.22922 +H 5.89864 1.84071 -1.47812 +H 6.45012 2.60019 0.01960 +H 5.00061 3.20612 -0.79662 + +16 +-1612.44 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.06634 0.03853 0.03073 +C 5.84218 -0.74597 -1.00275 +N 5.75961 0.70625 -1.07215 +C 6.98754 1.37925 -0.66310 +H 0.60597 1.02086 0.01164 +H 0.60592 -0.52054 0.87824 +H 0.60601 -0.50032 -0.88995 +H 5.50469 0.11610 1.02092 +H 5.29510 -1.28290 -1.76827 +H 6.78034 -1.19916 -0.70798 +H 6.77575 2.43665 -0.47285 +H 7.72432 1.33048 -1.47148 +H 7.45320 0.96545 0.23933 + +20 +-1907.28 +C 1.06998 -0.16799 -0.18096 +C 2.55403 -0.15529 -0.51035 +C 3.33663 0.72856 0.45999 +C 4.81445 0.73347 0.09720 +C 5.76293 1.41242 1.10932 +N 6.75313 0.34344 0.83892 +C 5.63897 -0.53485 0.41061 +H 0.53100 -0.80648 -0.88785 +H 0.64601 0.83899 -0.24166 +H 0.89570 -0.55540 0.82745 +H 2.69468 0.20273 -1.53723 +H 2.93929 -1.18123 -0.47788 +H 3.19156 0.37113 1.48657 +H 2.94801 1.75321 0.41844 +H 4.97949 1.10156 -0.92660 +H 5.41127 1.42069 2.14809 +H 6.09381 2.42151 0.84441 +H 7.39052 0.57629 0.07649 +H 5.86465 -1.17576 -0.44644 +H 5.24525 -1.15877 1.22188 + +18 +-1762.37 +C 2.37053 2.95189 -0.76054 +C 2.78846 1.68314 -0.67818 +C 3.38134 1.07045 0.55760 +C 4.79870 0.61364 0.25598 +C 5.90668 1.68956 0.20280 +N 6.80150 0.74404 0.91400 +C 5.59965 0.07137 1.46007 +H 1.93905 3.33622 -1.68037 +H 2.44360 3.63489 0.08035 +H 2.68158 1.03752 -1.54838 +H 2.76678 0.21167 0.85016 +H 3.36623 1.77697 1.39591 +H 4.84202 -0.07980 -0.59827 +H 5.70188 2.60154 0.77626 +H 6.24415 1.97337 -0.79817 +H 7.33593 0.15083 0.27819 +H 5.67399 -1.01808 1.52542 +H 5.29497 0.46049 2.43890 + +16 +-1607.62 +C 3.36158 -0.90109 -2.49472 +C 3.49428 -0.48654 -1.37648 +C 3.65461 0.02130 -0.00535 +C 4.39315 1.34826 -0.00266 +C 3.62127 2.59547 -0.48561 +N 4.25068 3.36221 0.61617 +C 4.44341 2.08977 1.34960 +H 3.24236 -1.27104 -3.48797 +H 4.21445 -0.71076 0.58801 +H 2.66920 0.12259 0.46430 +H 5.39176 1.26794 -0.45890 +H 2.53004 2.53370 -0.39822 +H 3.87290 2.94800 -1.49010 +H 5.12995 3.80197 0.34090 +H 5.38854 2.01427 1.89518 +H 3.62217 1.86228 2.03960 + +18 +-1763.88 +C 0.96230 1.75485 1.28204 +C 2.44761 1.59357 1.23382 +C 3.13255 1.34546 0.10746 +C 4.61132 1.18663 0.07208 +C 5.49044 2.25624 0.75395 +N 6.40841 1.17143 1.18846 +C 5.27772 0.21461 1.06852 +H 0.70802 2.74606 1.66952 +H 0.52784 1.00290 1.94773 +H 0.50107 1.64501 0.29561 +H 2.96229 1.69020 2.18758 +H 2.61016 1.25029 -0.84135 +H 4.93981 0.99337 -0.96045 +H 5.04112 2.79583 1.59555 +H 5.94428 2.98976 0.08029 +H 7.15523 0.99016 0.51698 +H 5.55340 -0.76194 0.65841 +H 4.75502 0.05242 2.01820 + +18 +-1762.65 +C 0.81856 0.31318 0.23344 +C 2.29414 0.07341 0.13172 +C 2.81653 -1.16358 0.10033 +C 3.23606 1.22974 0.03743 +C 2.68439 2.67526 0.10013 +N 3.86263 3.04832 0.92325 +C 3.95707 1.62667 1.34717 +H 0.47010 0.92662 -0.60370 +H 0.57703 0.82400 1.17124 +H 0.25017 -0.62284 0.21321 +H 2.18609 -2.04642 0.15709 +H 3.88618 -1.33307 0.01712 +H 3.93275 1.10705 -0.80718 +H 1.73971 2.82294 0.63414 +H 2.62080 3.19447 -0.86095 +H 4.66141 3.34878 0.36312 +H 4.97966 1.25274 1.45690 +H 3.40748 1.41751 2.27289 + +19 +-1898.16 +C 0.90363 -0.12420 0.22459 +C 2.38266 0.14903 0.03280 +C 3.02117 1.17324 1.00683 +C 4.29246 0.30182 0.97245 +C 3.37539 -0.90165 0.62440 +C 3.92303 -1.87801 -0.34747 +C 4.93848 -2.67704 0.00192 +H 0.58506 -0.96589 -0.39762 +H 0.31147 0.75007 -0.06306 +H 0.66890 -0.36459 1.26596 +H 2.59347 0.40447 -1.01701 +H 2.54825 1.21876 1.99475 +H 3.13389 2.18941 0.62025 +H 4.99788 0.59133 0.18322 +H 4.83422 0.22712 1.91922 +H 2.97952 -1.40139 1.52162 +H 3.48403 -1.94813 -1.33825 +H 5.39215 -2.63189 0.98772 +H 5.34189 -3.39872 -0.70139 + +20 +-1908.02 +C 1.09530 0.02851 0.17821 +C 2.60546 -0.03025 -0.04763 +C 2.91718 -0.74300 -1.36282 +C 3.17851 1.38554 -0.07928 +C 3.21335 2.16663 1.25580 +N 4.53207 2.71182 0.85744 +C 4.71742 1.52936 -0.01679 +H 0.86097 0.51059 1.13283 +H 0.66411 -0.97783 0.19578 +H 0.59649 0.60016 -0.61189 +H 3.05760 -0.60184 0.77302 +H 2.49496 -0.20373 -2.21767 +H 2.50720 -1.75798 -1.36312 +H 3.99810 -0.81768 -1.52081 +H 2.74341 1.98536 -0.89324 +H 3.25883 1.54648 2.15929 +H 2.42786 2.91680 1.38569 +H 4.45893 3.58529 0.33387 +H 5.21188 1.73826 -0.96997 +H 5.24467 0.70563 0.47925 + +16 +-1614.22 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.08131 0.01066 -0.00017 +C 5.76321 1.01966 0.94884 +N 6.77620 -0.01741 1.27339 +C 5.78107 -1.04772 0.88122 +H 0.60597 1.02086 0.01177 +H 0.60602 -0.52058 0.87826 +H 0.60592 -0.50028 -0.88993 +H 5.50066 0.04736 -1.01548 +H 5.17069 1.32714 1.82006 +H 6.16878 1.91730 0.47199 +H 7.58851 0.01180 0.65623 +H 6.20153 -1.90418 0.34584 +H 5.19404 -1.42153 1.72899 + +20 +-1914.89 +C 0.97114 -0.06076 -0.00048 +C 2.47944 -0.14728 -0.16679 +C 3.16786 1.14676 0.26569 +C 4.65051 1.06086 0.06622 +N 5.55130 1.78704 0.96173 +C 5.52418 0.33008 1.05738 +C 6.69905 -0.45117 0.58134 +H 0.50232 -1.00431 -0.29734 +H 0.55367 0.73689 -0.62294 +H 0.70180 0.13898 1.04151 +H 2.71801 -0.36720 -1.21426 +H 2.86009 -0.98733 0.42675 +H 2.92515 1.35628 1.31492 +H 2.78255 1.98703 -0.32439 +H 4.93422 1.05500 -0.98047 +H 5.04349 2.21050 1.74022 +H 5.07066 -0.09736 1.94322 +H 7.24005 0.05883 -0.22306 +H 6.37336 -1.42656 0.20593 +H 7.39861 -0.62112 1.40604 + +18 +-1771.35 +C 1.01022 0.03161 -0.87640 +C 2.47658 0.03203 -0.59564 +C 3.22485 1.14139 -0.48043 +C 4.66010 1.17827 -0.19411 +N 5.57026 0.57538 -1.16865 +C 5.56062 2.02804 -1.05902 +C 6.74117 2.71597 -0.46643 +H 0.80910 -0.51007 -1.80558 +H 0.60755 1.04428 -0.97762 +H 0.47538 -0.46866 -0.06345 +H 2.94963 -0.94111 -0.47769 +H 2.73924 2.10996 -0.58683 +H 4.93189 1.03789 0.84726 +H 5.05017 0.26625 -1.99145 +H 5.14121 2.57400 -1.89568 +H 7.18507 2.14664 0.35711 +H 6.44729 3.69698 -0.08050 +H 7.51164 2.86823 -1.22879 + +20 +-1916.08 +C 1.16704 0.15871 0.17170 +C 2.66073 -0.00944 -0.10504 +C 2.87695 -0.70766 -1.44732 +C 3.35290 1.32859 -0.09942 +N 3.78066 1.92917 1.16509 +C 4.81524 1.43435 0.26350 +C 5.69454 2.41183 -0.43705 +H 1.00232 0.63564 1.14405 +H 0.65974 -0.81163 0.18164 +H 0.68863 0.78610 -0.58893 +H 3.08142 -0.65095 0.68006 +H 2.46931 -0.11590 -2.27499 +H 2.39354 -1.69018 -1.45975 +H 3.94526 -0.85418 -1.64177 +H 2.95251 2.02092 -0.83350 +H 3.64093 1.28698 1.94703 +H 5.35090 0.54599 0.57681 +H 5.15916 3.32394 -0.72086 +H 6.10332 1.96155 -1.34699 +H 6.53253 2.69543 0.20745 + +16 +-1621.72 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.06560 0.01765 0.05765 +N 5.82851 -0.67345 -0.98381 +C 5.82860 0.78369 -0.99514 +C 7.07290 1.51650 -0.63029 +H 0.60597 1.02087 0.01164 +H 0.60592 -0.52054 0.87824 +H 0.60600 -0.50031 -0.88995 +H 5.49991 -0.04133 1.05021 +H 5.19113 -1.04743 -1.68783 +H 5.28852 1.26225 -1.80365 +H 7.62522 1.02432 0.17689 +H 6.82575 2.53072 -0.30142 +H 7.73508 1.59348 -1.49822 + +20 +-1919.7 +C 0.96105 0.13108 0.18161 +C 2.39886 -0.22885 -0.19669 +C 2.45562 -0.81386 -1.60892 +C 3.33946 0.96864 -0.04401 +N 3.07542 2.15058 -0.88248 +C 3.90245 1.24036 1.33185 +C 4.79066 0.67931 0.26215 +H 0.91713 0.55408 1.19068 +H 0.32221 -0.75817 0.16039 +H 0.53233 0.86635 -0.50736 +H 2.72468 -1.01998 0.49265 +H 2.07617 -0.10857 -2.35591 +H 1.85190 -1.72548 -1.67383 +H 3.48415 -1.07026 -1.88449 +H 3.10942 1.91117 -1.87227 +H 2.14506 2.52426 -0.70479 +H 3.62049 0.58865 2.15088 +H 4.06154 2.27090 1.63029 +H 5.54732 1.33263 -0.15904 +H 5.11011 -0.35219 0.35692 + +20 +-1917.04 +C 0.95576 -0.13002 -0.25814 +C 2.47585 -0.11565 -0.23421 +C 3.01703 1.25206 0.18872 +C 4.53563 1.28038 0.22042 +N 5.19652 1.21404 -1.09223 +C 5.19907 2.12418 1.28404 +C 5.22911 0.62741 1.39179 +H 0.59088 -1.11864 -0.55338 +H 0.56856 0.60269 -0.97306 +H 0.54539 0.10236 0.72954 +H 2.85280 -0.38240 -1.22849 +H 2.83263 -0.88852 0.45698 +H 2.61205 1.50745 1.17633 +H 2.65934 2.02529 -0.50277 +H 6.21059 1.18695 -0.99732 +H 4.98879 2.05115 -1.63612 +H 4.57406 2.66785 1.98413 +H 6.12724 2.63252 1.05027 +H 6.17049 0.11860 1.21955 +H 4.62095 0.16124 2.15898 + +20 +-1911.75 +C 0.68441 -0.25551 0.34713 +C 2.08108 -0.41058 -0.23452 +C 2.94628 0.81490 0.06266 +C 4.34676 0.72324 -0.54889 +C 5.16625 -0.37923 0.05344 +C 5.38944 -1.66924 -0.69407 +N 6.46109 -0.69103 -0.55019 +H 0.08282 -1.14462 0.13210 +H 0.17376 0.61236 -0.08249 +H 0.72428 -0.12777 1.43377 +H 2.00645 -0.56126 -1.31774 +H 2.53921 -1.31112 0.18920 +H 3.02637 0.95289 1.14832 +H 2.45233 1.70962 -0.33646 +H 4.86314 1.67422 -0.36866 +H 4.26755 0.60922 -1.63734 +H 5.13822 -0.39127 1.13674 +H 4.98087 -1.77710 -1.69112 +H 5.48695 -2.58789 -0.12795 +H 7.13196 -0.98482 0.16241 + +18 +-1766.74 +C 2.23912 3.16708 1.56932 +C 2.80044 1.97078 1.34955 +C 3.16277 1.45088 -0.01426 +C 4.65085 1.11316 -0.15502 +C 5.53158 2.32231 -0.02136 +C 6.36464 2.53121 1.21774 +N 6.98205 2.13078 -0.04212 +H 1.99147 3.48795 2.57632 +H 2.01033 3.84866 0.75591 +H 3.00320 1.31751 2.19580 +H 2.87642 2.17194 -0.79011 +H 2.57717 0.54190 -0.19831 +H 4.81061 0.67653 -1.14889 +H 4.92834 0.34195 0.57511 +H 5.16393 3.18499 -0.56406 +H 6.34988 1.77719 1.99491 +H 6.55022 3.54310 1.55380 +H 7.44542 2.92444 -0.48877 + +17 +-1746.63 +C 0.97193 -0.01296 0.01096 +C 2.48781 0.00388 0.02738 +C 3.14987 1.05271 0.95782 +C 4.24184 0.00145 1.24411 +C 3.19132 -1.08557 0.89579 +C 3.69192 -2.23677 0.17671 +C 4.10629 -3.19543 -0.41652 +H 0.60305 -0.87330 -0.55645 +H 0.58241 0.89406 -0.46221 +H 0.55697 -0.07174 1.02247 +H 2.88297 0.06389 -0.99790 +H 2.55649 1.31848 1.84059 +H 3.49253 1.96963 0.47136 +H 5.09417 0.06048 0.55601 +H 4.61857 -0.01451 2.27053 +H 2.59888 -1.37350 1.77596 +H 4.47387 -4.04515 -0.94289 + +14 +-1468.38 +C 0.97348 -0.02992 -0.07473 +C 2.31404 0.00000 0.00000 +C 3.01704 -1.21763 0.00000 +C 3.61212 -2.24834 0.00000 +C 3.13631 1.21999 0.01720 +C 2.74657 2.39805 0.87911 +N 3.86499 1.54753 1.24791 +H 0.39160 0.88441 -0.10431 +H 0.42631 -0.96725 -0.10300 +H 4.14702 -3.16891 0.00813 +H 3.65562 1.43062 -0.91300 +H 1.87646 2.32847 1.52004 +H 2.98480 3.39485 0.52934 +H 4.76015 1.98039 1.01944 + +16 +-1628.88 +C 1.43793 -0.45379 -0.88134 +C 2.60902 -0.19661 -0.28593 +C 3.28846 1.06939 -0.40493 +C 4.46467 1.33005 0.18935 +C 5.19680 2.59233 0.09982 +C 4.81545 3.72714 1.01463 +N 6.02929 2.95385 1.24318 +H 0.96155 -1.42171 -0.76307 +H 0.92640 0.28149 -1.49431 +H 3.07574 -0.97179 0.31832 +H 2.81404 1.84244 -1.00519 +H 4.93639 0.55234 0.78842 +H 5.60132 2.83206 -0.87809 +H 4.01755 3.57896 1.73220 +H 4.94209 4.74230 0.66110 +H 6.85537 3.46832 0.93493 + +16 +-1628.17 +C 2.64813 -1.24146 0.52990 +C 2.24063 -0.02352 0.15004 +C 3.06651 1.17563 0.03916 +C 2.47398 2.32850 -0.32062 +C 4.50551 1.06386 0.36097 +C 5.44323 0.48842 -0.67297 +N 5.46702 1.90720 -0.35920 +H 1.93937 -2.06300 0.57634 +H 3.67356 -1.46441 0.80214 +H 1.18721 0.09344 -0.10140 +H 1.41597 2.39940 -0.54696 +H 3.05512 3.24223 -0.40892 +H 4.72734 0.89894 1.41042 +H 5.05093 0.22592 -1.64816 +H 6.28429 -0.10322 -0.33485 +H 6.25272 2.13893 0.24896 + +14 +-1473.54 +C 0.92494 0.10225 -0.02783 +C 2.25984 0.05064 -0.04825 +C 3.05374 1.22793 -0.01698 +C 3.74106 2.21142 0.01097 +C 4.58327 3.36825 0.05031 +C 4.77919 4.16756 -1.21215 +N 3.97159 4.68555 -0.11632 +H 0.33548 -0.80849 -0.05088 +H 0.39007 1.04698 0.01278 +H 2.76988 -0.90730 -0.08840 +H 5.41663 3.32371 0.74430 +H 4.23572 3.88223 -2.10472 +H 5.73797 4.64054 -1.38078 +H 4.48354 5.38278 0.42467 + +16 +-1611.5 +C 3.96517 -0.01931 -2.91849 +C 3.79608 -0.00979 -1.73041 +C 3.58345 -0.01170 -0.27376 +C 4.25498 1.17639 0.41559 +C 5.75520 1.10891 0.34811 +C 6.52260 1.99274 -0.60176 +N 6.52333 2.25543 0.83412 +H 4.11475 -0.03130 -3.97454 +H 3.95756 -0.95123 0.14904 +H 2.50673 0.02354 -0.06995 +H 3.96033 1.17263 1.47211 +H 3.88630 2.11728 -0.01351 +H 6.15444 0.13451 0.60334 +H 5.97953 2.70451 -1.21135 +H 7.44313 1.61813 -1.03086 +H 7.40209 1.95172 1.25820 + +14 +-1469.95 +C 1.00000 0.00000 0.00000 +C 2.19016 0.00000 0.00000 +C 3.59616 0.00000 0.00000 +C 4.30718 1.04939 -0.43733 +C 5.76609 1.14489 -0.43998 +C 6.56182 0.33756 -1.43191 +N 6.38125 1.77233 -1.60448 +H -0.06508 0.00246 -0.00270 +H 4.10393 -0.88074 0.38098 +H 3.77486 1.92344 -0.81187 +H 6.21983 1.37386 0.51880 +H 6.03867 -0.29341 -2.14027 +H 7.55121 -0.00005 -1.14992 +H 7.22310 2.28379 -1.33490 + +12 +-1306.74 +C 0.86040 0.00218 -0.02845 +C 2.05968 -0.00256 -0.03285 +C 3.59292 -0.00842 -0.03159 +C 4.79198 -0.01397 -0.01941 +C 6.22322 -0.02279 0.01440 +C 6.97433 -0.77659 -1.05271 +N 6.94539 0.67950 -1.04466 +H -0.20480 0.00784 -0.02288 +H 6.67496 0.02444 1.00030 +H 6.41830 -1.25544 -1.84955 +H 7.91238 -1.24848 -0.79005 +H 7.81711 1.06651 -0.68212 + +18 +-1770.84 +C 1.01404 0.58272 1.13960 +C 2.47981 0.57746 0.85252 +C 3.05732 1.35064 -0.08111 +C 4.52714 1.35799 -0.40074 +C 5.18669 2.68683 -0.16230 +C 6.26653 3.18296 -1.09057 +N 4.94226 3.79535 -1.08723 +H 0.60024 -0.41821 0.98248 +H 0.46818 1.28145 0.49730 +H 0.83860 0.86877 2.18134 +H 3.08673 -0.10233 1.44586 +H 2.44707 2.02815 -0.67676 +H 4.64465 1.05366 -1.44811 +H 5.05235 0.60413 0.19744 +H 5.25170 2.93800 0.88984 +H 6.51140 2.60325 -1.97243 +H 7.07560 3.77440 -0.68133 +H 4.94599 4.68514 -0.58463 + +18 +-1769.89 +C 0.83425 -0.11803 0.13304 +C 2.31911 0.00183 0.25995 +C 3.09129 1.07942 0.00374 +C 2.52160 2.42130 -0.38892 +C 4.55928 1.04291 0.15520 +C 5.36842 0.10284 -0.70613 +N 5.37563 1.53608 -0.95329 +H 0.59008 -1.02054 -0.43683 +H 0.37180 0.72441 -0.38520 +H 0.38170 -0.20995 1.12488 +H 2.81392 -0.91551 0.57764 +H 1.47931 2.54657 -0.08343 +H 2.58555 2.55830 -1.47310 +H 3.08110 3.23062 0.09400 +H 4.92455 1.26370 1.15330 +H 4.86198 -0.50009 -1.44975 +H 6.27164 -0.32770 -0.29346 +H 6.23065 1.96650 -0.59978 + +18 +-1770.03 +C 2.84727 -1.19019 -1.26205 +C 2.63366 -0.47118 0.03966 +C 1.83363 -0.97114 0.99667 +C 3.34288 0.85557 0.20788 +C 4.84547 0.76451 0.18642 +C 5.62808 1.21409 -1.02244 +N 5.62982 2.00218 0.20557 +H 2.57076 -0.54629 -2.10280 +H 2.24392 -2.10186 -1.33002 +H 3.89664 -1.48011 -1.37342 +H 1.31608 -1.91752 0.87033 +H 1.66982 -0.44527 1.93320 +H 3.05154 1.31538 1.16139 +H 2.98787 1.53943 -0.57438 +H 5.22961 -0.04401 0.79752 +H 5.09862 1.65322 -1.85924 +H 6.54614 0.69662 -1.27073 +H 6.49933 1.86715 0.72619 + +17 +-1775.15 +C 1.12503 0.17607 0.20529 +C 2.42225 -0.07374 -0.00857 +C 3.00332 -1.46227 -0.15472 +C 4.22908 -1.25769 -1.05843 +C 4.62499 0.18246 -0.87750 +C 3.91228 1.28505 -1.61508 +C 3.48164 0.92086 -0.22580 +H 0.75627 1.19509 0.26297 +H 0.40576 -0.62783 0.32112 +H 2.30426 -2.18599 -0.58399 +H 3.32415 -1.82212 0.83021 +H 5.03890 -1.93874 -0.77847 +H 3.97228 -1.45094 -2.10662 +H 5.62749 0.33698 -0.50540 +H 4.43616 2.22484 -1.74872 +H 3.26347 1.02707 -2.44446 +H 3.70845 1.59108 0.59436 + +19 +-1897.47 +C 0.74014 1.08089 -0.40120 +C -0.49551 0.29452 -0.05848 +C 0.84602 -0.38191 -0.06672 +C 1.56774 -0.89938 1.15481 +C 1.38488 -0.24199 2.55099 +C 1.57742 -1.64651 3.15811 +C 1.07232 -2.21370 1.81710 +H 0.88542 1.37595 -1.43385 +H 1.09610 1.80517 0.32158 +H -1.18599 0.05931 -0.86104 +H -0.98028 0.49850 0.88834 +H 1.04457 -1.06237 -0.89028 +H 2.63868 -0.96907 0.90038 +H 0.39286 0.17844 2.74236 +H 2.14086 0.49702 2.82829 +H 2.62278 -1.89381 3.37723 +H 0.96471 -1.87556 4.03344 +H 1.56280 -3.13020 1.47843 +H -0.01390 -2.35588 1.77864 + +18 +-1767.66 +C 1.71991 -0.10591 0.45155 +C 2.61386 0.10146 -0.77860 +C 2.11631 -0.57897 -2.04033 +C 0.98548 -1.27635 -2.21675 +C 2.83319 1.58654 -0.98639 +C 4.03374 2.27484 -0.38262 +N 3.94991 2.04439 -1.81980 +H 2.16048 0.37262 1.33312 +H 1.59585 -1.17003 0.67895 +H 0.72703 0.33482 0.30591 +H 3.58035 -0.36758 -0.54593 +H 2.78683 -0.47707 -2.89482 +H 0.26278 -1.43290 -1.42410 +H 0.76041 -1.71574 -3.18440 +H 1.90810 2.14331 -1.08541 +H 4.77248 1.68205 0.14274 +H 3.93430 3.29938 -0.04804 +H 3.69354 2.89878 -2.31812 + +20 +-1912.58 +C 0.80213 -0.65763 0.19780 +C 2.28675 -0.50105 -0.13748 +C 2.80672 -1.77780 -0.80032 +C 2.49537 0.73896 -1.02419 +C 3.94538 1.02724 -1.28485 +C 4.57651 0.66728 -2.60685 +N 4.28112 2.05463 -2.26970 +H 0.42086 0.23395 0.70576 +H 0.64075 -1.51404 0.86089 +H 0.20517 -0.81413 -0.70764 +H 2.83393 -0.36038 0.80350 +H 2.33311 -1.94208 -1.77382 +H 2.60139 -2.65178 -0.17242 +H 3.88984 -1.73364 -0.95056 +H 2.06419 1.61330 -0.51905 +H 1.94556 0.62066 -1.96725 +H 4.55233 1.02016 -0.38752 +H 3.95857 0.22916 -3.38101 +H 5.61987 0.37940 -2.62385 +H 5.13035 2.55382 -1.99892 + +18 +-1771.85 +C 0.93820 0.01831 -0.29121 +C 2.38815 -0.22518 0.02398 +C 2.70375 -1.60132 0.53920 +C 3.31484 0.73794 -0.15569 +C 4.75152 0.64890 0.10351 +C 5.64701 0.02768 -0.93701 +N 5.62290 1.47021 -0.73193 +H 0.75863 1.03204 -0.66319 +H 0.32707 -0.11991 0.60631 +H 0.59445 -0.68328 -1.05811 +H 2.13891 -1.79963 1.45632 +H 3.76459 -1.73698 0.77142 +H 2.42959 -2.35518 -0.20632 +H 2.97871 1.70385 -0.53318 +H 5.03547 0.56574 1.14742 +H 5.20813 -0.32760 -1.86082 +H 6.53286 -0.49864 -0.60797 +H 6.43778 1.77858 -0.20032 + +20 +-1913.07 +C 1.16432 0.21802 0.12011 +C 2.67212 -0.07048 0.00109 +C 3.09591 -0.96614 1.17945 +C 2.92681 -0.84381 -1.30785 +C 3.41450 1.25564 -0.06723 +C 3.75406 2.07109 1.15865 +N 4.79141 1.36808 0.40841 +H 0.80968 0.82758 -0.71916 +H 0.94050 0.76989 1.04030 +H 0.57951 -0.70860 0.13241 +H 2.88905 -0.49300 2.14495 +H 4.16561 -1.20027 1.14454 +H 2.55244 -1.91831 1.16423 +H 2.60677 -0.26372 -2.18120 +H 2.38426 -1.79579 -1.32221 +H 3.99355 -1.06149 -1.43474 +H 3.17642 1.81124 -0.97032 +H 3.53669 1.68236 2.14448 +H 3.74644 3.15159 1.07970 +H 5.32555 2.01528 -0.17441 + +16 +-1610.75 +C 1.14790 0.14914 0.07267 +C 2.64411 -0.11367 -0.04849 +C 2.95689 -0.81085 -1.30891 +C 3.20921 -1.38870 -2.33231 +C 3.42000 1.17477 -0.13230 +C 3.71638 1.96049 1.12376 +N 4.77629 1.25119 0.42045 +H 0.92220 0.69105 0.99743 +H 0.58423 -0.79029 0.08299 +H 0.77406 0.75283 -0.76283 +H 2.97493 -0.71860 0.80436 +H 3.43956 -1.90274 -3.23623 +H 3.22403 1.74467 -1.03555 +H 3.42881 1.54694 2.08254 +H 3.73423 3.04165 1.06827 +H 5.35022 1.88743 -0.13604 + +16 +-1616.93 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.07816 0.00000 0.00000 +C 5.45930 1.44749 0.08061 +C 5.62976 2.13021 1.41465 +N 6.78843 1.80571 0.58841 +H 0.60609 1.02091 0.01193 +H 0.60595 -0.52069 0.87816 +H 0.60591 -0.50006 -0.89005 +H 5.47459 -0.43814 -0.92172 +H 5.47466 -0.57478 0.84402 +H 5.11199 2.02825 -0.76726 +H 5.51299 1.54564 2.31884 +H 5.36477 3.17651 1.49755 +H 7.14280 2.63993 0.11620 + +18 +-1768.68 +C 2.68891 -1.06181 0.92112 +C 3.17577 -0.28569 -0.29193 +C 3.20413 1.19020 -0.02147 +C 4.31643 1.94153 -0.07295 +C 4.38256 3.38017 0.17992 +C 4.47861 3.86863 1.60168 +N 5.63672 3.89682 0.71728 +H 2.67394 -2.13496 0.70285 +H 1.67356 -0.76160 1.20400 +H 3.34445 -0.90132 1.78457 +H 2.50661 -0.47553 -1.13806 +H 4.16762 -0.65205 -0.57926 +H 2.25472 1.66209 0.22376 +H 5.26034 1.45961 -0.32497 +H 3.88069 4.00800 -0.54847 +H 4.51427 3.14321 2.40502 +H 4.03208 4.82143 1.85246 +H 5.81025 4.84130 0.37009 + +18 +-1768.31 +C 2.75009 -0.81222 -1.24370 +C 2.32811 0.05861 -0.06693 +C 3.06760 1.38335 -0.02844 +C 2.39303 2.53372 -0.21137 +C 4.52320 1.32945 0.19108 +C 5.13133 2.08076 1.35088 +N 5.01095 0.63153 1.37900 +H 2.16712 -1.73843 -1.25376 +H 3.80811 -1.08577 -1.18110 +H 2.58477 -0.29725 -2.19551 +H 2.49414 -0.48500 0.87116 +H 1.24484 0.22400 -0.13132 +H 1.32072 2.54728 -0.37561 +H 2.90184 3.49146 -0.19427 +H 5.12001 1.21947 -0.70907 +H 4.48327 2.61962 2.03089 +H 6.12803 2.48706 1.23687 +H 5.90685 0.18297 1.18424 + +20 +-1912.27 +C 3.65278 -0.42594 -0.81449 +C 2.82159 0.07280 0.36055 +C 3.11559 1.53810 0.73418 +C 2.08719 2.01843 1.76393 +C 4.51246 1.69006 1.28745 +C 5.62473 2.23562 0.42421 +N 5.05305 3.03505 1.49876 +H 3.36944 -1.45319 -1.06291 +H 4.72074 -0.42265 -0.58099 +H 3.48805 0.19384 -1.70030 +H 2.99806 -0.58148 1.22385 +H 1.76159 -0.03103 0.09525 +H 2.99888 2.15739 -0.16554 +H 2.16298 1.44889 2.69704 +H 1.06750 1.91079 1.37805 +H 2.24002 3.07497 2.00686 +H 4.75472 0.96066 2.05204 +H 5.39619 2.57135 -0.58118 +H 6.63066 1.86384 0.57409 +H 5.66918 3.05113 2.31386 + +16 +-1615.96 +C 1.00096 -0.05371 0.00277 +C 2.52000 0.00000 0.00000 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +C 4.05852 3.75218 0.06407 +C 3.99573 4.67371 -1.12552 +N 3.26294 4.97769 0.09876 +H 0.65718 -1.09294 0.00139 +H 0.58528 0.44314 -0.88082 +H 0.58869 0.43965 0.88986 +H 2.89566 -0.53275 -0.88080 +H 2.89900 -0.53414 0.87852 +H 4.97105 3.77056 0.65115 +H 3.39349 4.38749 -1.98046 +H 4.86211 5.28365 -1.34466 +H 3.74095 5.68826 0.65130 + +15 +-1638.97 +C 1.00663 -0.01509 0.07301 +C 2.32626 0.14772 -0.05311 +C 3.01879 1.40498 0.17640 +C 4.33804 1.22248 0.00398 +C 4.69205 -0.15340 -0.37972 +C 4.39654 -1.30783 0.53627 +C 3.33460 -0.87222 -0.43508 +H 0.54840 -0.98141 -0.10895 +H 0.35549 0.80304 0.36146 +H 2.53881 2.32936 0.45879 +H 5.08133 1.99967 0.12556 +H 5.36953 -0.28404 -1.21331 +H 4.90147 -2.24721 0.34095 +H 4.24822 -1.11170 1.59266 +H 3.12133 -1.47986 -1.30559 + +22 +-2062.4 +C 0.97518 0.74764 0.12519 +C 2.45552 0.56120 -0.16660 +C 3.21333 1.88617 -0.08924 +C 4.70311 1.69121 -0.37678 +C 5.46457 3.01653 -0.30263 +C 6.95264 2.81338 -0.58208 +N 7.66204 4.08458 -0.49968 +H 0.45291 -0.21238 0.06393 +H 0.51583 1.43090 -0.59636 +H 0.82149 1.15427 1.12996 +H 2.57272 0.12279 -1.16452 +H 2.87631 -0.15144 0.55230 +H 3.08629 2.32483 0.90780 +H 2.78934 2.59493 -0.81071 +H 4.83041 1.25016 -1.37321 +H 5.12673 0.98335 0.34646 +H 5.33079 3.45974 0.69211 +H 5.04147 3.72102 -1.02964 +H 7.09604 2.38153 -1.57875 +H 7.38159 2.11819 0.14759 +H 7.29135 4.73008 -1.19595 +H 8.64249 3.94041 -0.73757 + +12 +-1354.98 +C 0.98752 0.19716 0.13971 +C 2.31514 0.05983 -0.03264 +C 2.98695 -1.28872 -0.05324 +C 3.38559 -1.64896 -1.42238 +C 3.71484 -1.94503 -2.53903 +C 3.13378 1.22515 -0.15236 +N 3.79547 2.17516 -0.23365 +H 0.51418 1.17576 0.16888 +H 0.33623 -0.66532 0.24627 +H 2.31643 -2.06131 0.34318 +H 3.86355 -1.27825 0.60603 +H 4.00956 -2.20269 -3.53055 + +14 +-1517.56 +C 2.05884 -1.22977 -0.49097 +C 3.01983 -0.47973 0.05995 +C 3.30548 0.86771 -0.36997 +C 4.26845 1.61876 0.18713 +C 4.59286 3.02302 -0.24190 +C 4.42578 3.96270 0.87727 +N 4.30540 4.71356 1.75467 +H 1.87652 -2.23900 -0.13432 +H 1.43137 -0.86823 -1.29939 +H 3.61465 -0.89710 0.87019 +H 2.69884 1.27020 -1.17953 +H 4.87479 1.21166 0.99522 +H 3.96077 3.33464 -1.08128 +H 5.62978 3.05083 -0.59534 + +14 +-1515.59 +C 2.93125 -1.14993 -0.62391 +C 2.31653 -0.00160 -0.31644 +C 2.94926 1.28032 -0.03635 +C 2.17430 2.33550 0.27633 +C 4.45978 1.41506 -0.05322 +C 4.98446 1.47691 -1.42613 +N 5.42863 1.53047 -2.50017 +H 2.34383 -2.04399 -0.81641 +H 4.00661 -1.25679 -0.70695 +H 1.22666 -0.02241 -0.27176 +H 1.09013 2.26890 0.30836 +H 2.59941 3.30952 0.50206 +H 4.92274 0.58882 0.49922 +H 4.76435 2.32595 0.47845 + +14 +-1507.77 +C 1.40902 -0.30508 -1.08296 +C 2.28248 -0.01338 -0.10752 +C 3.05504 1.28345 0.00000 +C 2.66110 2.02040 1.26191 +C 2.08521 3.23146 1.29288 +C 4.47486 1.02030 0.00000 +N 5.60660 0.81055 0.00000 +H 0.89167 -1.26075 -1.09630 +H 1.18784 0.39126 -1.88668 +H 2.45858 -0.75834 0.66792 +H 2.81930 1.91247 -0.86903 +H 2.86836 1.52242 2.20887 +H 1.85368 3.78351 0.38671 +H 1.83270 3.70092 2.23980 + +12 +-1346.96 +C 1.48079 -0.50150 1.00417 +C 2.29165 -0.03058 0.04318 +C 3.05504 1.28345 0.00000 +C 2.63592 2.22023 1.06629 +C 2.30254 2.99429 1.92245 +C 4.47486 1.02030 0.00000 +N 5.60660 0.81055 0.00000 +H 0.99749 -1.46856 0.89384 +H 1.27994 0.04292 1.92187 +H 2.42888 -0.65867 -0.83819 +H 2.79371 1.75683 -0.95638 +H 2.01023 3.68070 2.68477 + +12 +-1356.06 +C 0.96257 -0.03091 0.00000 +C 2.29954 -0.00694 0.00000 +C 3.01704 1.21763 0.00000 +C 3.61212 2.24834 0.00000 +C 4.33412 3.49888 0.00000 +C 3.73089 4.81085 0.00000 +N 3.25006 5.85661 0.00000 +H 0.42599 -0.97445 0.00001 +H 0.37291 0.88098 0.00001 +H 2.86306 -0.93452 -0.00000 +H 5.01237 3.46820 -0.86497 +H 5.01237 3.46820 0.86497 + +14 +-1515.02 +C 1.57470 -0.66604 1.11283 +C 2.31996 -0.32644 0.05268 +C 3.01527 0.99351 -0.10349 +C 4.50362 0.81626 -0.16879 +C 5.25611 1.17244 -1.22149 +C 6.66697 0.99572 -1.24059 +N 7.81767 0.85626 -1.26170 +H 1.09191 -1.63762 1.16380 +H 1.42861 0.00878 1.95081 +H 2.42825 -1.04052 -0.76194 +H 2.78077 1.66108 0.73432 +H 2.63685 1.48144 -1.00981 +H 4.97486 0.37914 0.71153 +H 4.80812 1.61386 -2.10511 + +14 +-1512.57 +C 1.27254 -0.15300 -1.06259 +C 2.12637 0.05640 -0.05200 +C 3.05769 1.23318 0.04236 +C 4.50533 0.81021 0.03070 +C 5.22691 0.70553 1.16130 +C 5.12897 0.55902 -1.23163 +N 5.64397 0.36657 -2.25372 +H 0.62257 -1.02309 -1.06850 +H 1.20234 0.52705 -1.90617 +H 2.15196 -0.65871 0.76880 +H 2.82649 1.77581 0.96831 +H 2.87550 1.94689 -0.77177 +H 4.78680 0.90137 2.13474 +H 6.27423 0.41447 1.14534 + +12 +-1347.07 +C 1.69978 -0.59376 1.08249 +C 2.43788 -0.09150 0.08321 +C 3.13712 1.23471 0.12710 +C 4.58683 1.03385 0.02176 +C 5.77416 0.87188 -0.06142 +C 7.29183 0.66233 -0.16715 +N 8.43827 0.50683 -0.24855 +H 1.21439 -1.56021 0.98208 +H 1.56468 -0.06212 2.01952 +H 2.53436 -0.66678 -0.83603 +H 2.90189 1.77449 1.05148 +H 2.78070 1.85229 -0.70478 + +17 +-1779.66 +C 1.06723 -0.12778 -0.04825 +C 2.52172 0.17066 0.05936 +C 3.11151 1.34732 -0.22610 +C 4.60175 1.23794 -0.02641 +C 4.83340 -0.19393 0.41251 +C 4.52457 -1.36503 -0.48556 +C 3.47817 -0.87320 0.47620 +H 0.90849 -1.13312 -0.45584 +H 0.56117 0.58109 -0.70827 +H 0.59626 -0.07883 0.93975 +H 2.60856 2.24302 -0.55851 +H 5.13892 1.45332 -0.95434 +H 4.92977 1.93548 0.75015 +H 5.52728 -0.31264 1.23103 +H 5.00491 -2.31124 -0.26642 +H 4.38365 -1.18349 -1.54581 +H 3.23786 -1.45623 1.35536 + +16 +-1657.07 +C 0.79979 0.30107 0.83745 +C 1.77069 0.07693 -0.05690 +C 2.95384 0.98067 -0.25100 +C 4.29004 0.28445 0.03423 +C 4.45326 -0.22311 1.46939 +C 4.45488 0.87039 2.44883 +N 4.45928 1.73769 3.22129 +H -0.04190 -0.37913 0.92852 +H 0.81410 1.16666 1.49409 +H 1.70267 -0.79803 -0.70076 +H 2.86177 1.88392 0.36384 +H 2.95233 1.32051 -1.29396 +H 5.10209 0.98521 -0.19946 +H 4.40610 -0.56513 -0.65105 +H 5.40542 -0.76253 1.54092 +H 3.66969 -0.94756 1.71598 + +12 +-1358.14 +C 1.00000 0.00000 0.00000 +C 2.19016 0.00000 0.00000 +C 3.59616 0.00000 0.00000 +C 4.29444 1.12204 -0.22913 +C 5.79506 1.19375 -0.23433 +C 6.29224 1.64528 -1.54315 +N 6.69717 2.00546 -2.56896 +H -0.06528 0.00093 -0.00256 +H 4.09961 -0.94362 0.19131 +H 3.76401 2.05554 -0.41600 +H 6.23648 0.22090 0.01081 +H 6.11573 1.89486 0.54444 + +10 +-1184.76 +C 1.00000 0.00000 0.00000 +C 2.19016 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 4.13408 -0.70738 -1.15535 +C 4.54613 -1.29041 -2.10760 +C 4.11618 1.36117 0.00000 +N 4.50039 2.44616 0.00000 +H -0.06565 0.00376 -0.00482 +H 3.99065 -0.50294 0.90715 +H 4.91334 -1.80864 -2.96479 + +10 +-1191.04 +C 0.82592 0.00085 0.00000 +C 2.02591 -0.00003 0.00000 +C 3.55816 0.00000 0.00000 +C 4.74832 0.00000 0.00000 +C 6.19232 0.00000 0.00000 +C 6.67434 1.36117 0.00000 +N 7.05855 2.44616 0.00000 +H -0.23880 0.00434 0.00000 +H 6.57050 -0.53384 -0.87863 +H 6.57050 -0.53384 0.87863 + +12 +-1357.28 +C 1.00000 0.00000 0.00000 +C 2.19016 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 4.14340 1.41103 -0.02252 +C 4.84036 1.97603 0.97679 +C 5.30795 3.31687 0.91098 +N 5.69555 4.40888 0.86057 +H -0.06595 0.00248 -0.00020 +H 4.01876 -0.52586 -0.88110 +H 4.01279 -0.53815 0.87674 +H 3.92536 1.98609 -0.92229 +H 5.06819 1.42374 1.88183 + +10 +-1187.58 +C 1.00000 0.00000 0.00000 +C 2.19016 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 4.11618 1.36117 0.00000 +C 4.51346 2.48307 0.00000 +C 5.04119 3.92469 0.00000 +N 5.44847 5.01175 0.00000 +H -0.06560 0.00303 0.00000 +H 4.01199 -0.53452 -0.87854 +H 4.01199 -0.53452 0.87854 + +14 +-1501.2 +C 4.23055 -0.69147 2.67093 +C 4.18773 -0.42075 1.50107 +C 4.13409 -0.09042 0.07011 +C 4.38528 1.39540 -0.18602 +C 5.81904 1.81696 0.14399 +C 6.03293 3.23561 -0.17138 +N 6.20148 4.35590 -0.42424 +H 4.26483 -0.93254 3.70841 +H 3.14365 -0.35374 -0.31958 +H 4.86263 -0.69528 -0.48195 +H 3.67574 2.00210 0.39237 +H 4.18236 1.60435 -1.24470 +H 6.52687 1.20661 -0.42883 +H 6.03417 1.65009 1.20514 + +20 +-1920.18 +C 0.55660 0.69817 -0.77312 +C 2.04931 0.72833 -0.83351 +C 2.82838 1.24802 0.12776 +C 4.32992 1.27895 0.06307 +C 4.90143 2.69861 0.12329 +C 4.51567 3.54496 -1.09077 +N 5.15172 4.85735 -1.01274 +H 0.13973 1.22319 -1.63781 +H 0.16938 1.17373 0.13314 +H 0.20329 -0.33688 -0.79510 +H 2.50223 0.29606 -1.72350 +H 2.37302 1.67124 1.02138 +H 4.69405 0.77573 -0.84087 +H 4.71678 0.70768 0.91548 +H 5.99528 2.62531 0.18289 +H 4.56826 3.19276 1.04529 +H 3.43047 3.68014 -1.14205 +H 4.83599 3.04882 -2.01292 +H 4.83171 5.34110 -0.17449 +H 4.84443 5.42473 -1.80178 + +14 +-1519.85 +C 1.04670 -0.31436 0.38891 +C 2.51158 -0.01464 0.31952 +C 3.13902 1.13799 0.00000 +C 2.42508 2.36888 -0.32733 +C 2.97735 3.53178 -0.70472 +C 4.54502 1.13799 0.00000 +N 5.69603 1.13799 0.00000 +H 0.82638 -1.19173 -0.22770 +H 0.40745 0.49729 0.03867 +H 0.76730 -0.54744 1.42088 +H 3.13097 -0.88130 0.56289 +H 1.34100 2.35172 -0.25643 +H 4.04856 3.67617 -0.81145 +H 2.34953 4.39112 -0.92289 + +20 +-1921.59 +C 0.53721 -0.41014 0.22980 +C 1.98404 -0.02929 0.23102 +C 2.53176 1.18507 0.02132 +C 1.75383 2.44329 -0.26215 +C 4.04451 1.35070 0.01925 +C 4.56426 2.20003 1.18706 +N 6.02490 2.28353 1.16795 +H 0.38757 -1.26558 -0.43691 +H -0.12931 0.38463 -0.10774 +H 0.23213 -0.70832 1.23725 +H 2.65098 -0.87044 0.42154 +H 0.67840 2.28093 -0.35435 +H 2.09337 2.89217 -1.20148 +H 1.89947 3.17140 0.54182 +H 4.34691 1.80221 -0.93479 +H 4.52995 0.36596 0.05134 +H 4.24128 1.77109 2.14225 +H 4.16363 3.21708 1.12822 +H 6.41982 1.35080 1.28395 +H 6.33933 2.82655 1.97138 + +17 +-1776.13 +C 1.03947 -0.14973 0.04339 +C 2.51366 0.20921 -0.07064 +C 2.86486 1.48306 0.66876 +C 3.83855 1.23832 1.56141 +C 4.29099 -0.15976 1.57578 +C 3.35624 -1.25379 2.00147 +C 3.41615 -0.85445 0.54557 +H 0.83919 -1.11380 -0.43672 +H 0.41609 0.60847 -0.44307 +H 0.71483 -0.22728 1.08705 +H 2.77772 0.33191 -1.12784 +H 2.40073 2.44171 0.49211 +H 4.26611 1.98834 2.21469 +H 5.35762 -0.34166 1.55110 +H 3.79140 -2.20714 2.28026 +H 2.48278 -0.99075 2.58684 +H 3.87217 -1.52320 -0.17039 + +20 +-1921.48 +C 0.83422 -0.12873 0.16977 +C 2.32023 0.02766 0.26639 +C 3.05422 1.13516 0.02500 +C 2.43137 2.46745 -0.33094 +C 4.57656 1.18005 0.11826 +C 5.27147 -0.07058 0.66846 +N 5.12507 1.48427 -1.20581 +H 0.60172 -1.04659 -0.38071 +H 0.34031 0.69064 -0.35642 +H 0.40218 -0.21567 1.17119 +H 2.82217 -0.89638 0.54459 +H 1.36506 2.51982 -0.09863 +H 2.55846 2.67739 -1.39749 +H 2.90522 3.27389 0.23955 +H 4.84086 2.00715 0.78972 +H 5.11976 -0.94294 0.02275 +H 4.90279 -0.31475 1.67072 +H 6.35226 0.09234 0.75267 +H 4.89842 0.71428 -1.83415 +H 6.14130 1.51266 -1.15197 + +16 +-1660.31 +C 0.84839 -0.25010 0.11529 +C 2.33320 -0.06573 0.15637 +C 3.03404 1.07310 -0.02412 +C 2.41532 2.42965 -0.24842 +C 4.55298 1.06345 0.03259 +C 5.14858 1.37562 -1.27790 +N 5.63273 1.62863 -2.30170 +H 0.60454 -1.08604 -0.54860 +H 0.30809 0.62319 -0.25488 +H 0.47620 -0.49135 1.11552 +H 2.87816 -0.99275 0.33729 +H 1.34161 2.45235 -0.04920 +H 2.57365 2.75680 -1.28084 +H 2.87086 3.16725 0.42138 +H 4.92420 0.08751 0.36840 +H 4.89042 1.79070 0.78063 + +12 +-1358.99 +C 0.99059 -0.20530 0.00478 +C 2.47819 -0.03719 0.00473 +C 3.13902 1.13799 0.00000 +C 2.43602 2.35562 0.00000 +C 1.84094 3.38633 0.00000 +C 4.54502 1.13799 0.00000 +N 5.69603 1.13799 0.00000 +H 0.73930 -1.27083 -0.03217 +H 0.53776 0.26901 -0.87166 +H 0.54803 0.20652 0.91722 +H 3.04822 -0.96609 0.00882 +H 1.31121 4.31096 -0.00000 + +18 +-1783.58 +C 0.69518 0.72530 0.35238 +C 2.16903 0.55126 0.52515 +C 3.07674 1.46998 0.16389 +C 4.49614 1.27343 0.34012 +C 5.41483 2.15276 -0.08829 +C 6.88654 1.96714 0.08149 +N 7.50690 1.80901 -1.22431 +H 0.19369 0.62617 1.31991 +H 0.30502 -0.04648 -0.31816 +H 0.43903 1.70382 -0.06569 +H 2.48776 -0.39004 0.96717 +H 2.75133 2.40588 -0.28645 +H 4.81625 0.35835 0.83403 +H 5.10734 3.06661 -0.59213 +H 7.11449 1.09696 0.70686 +H 7.30559 2.84773 0.57968 +H 7.12153 0.97576 -1.66820 +H 8.50028 1.62413 -1.09893 + +14 +-1524.75 +C 0.84979 -0.26371 -0.42483 +C 2.34380 -0.26186 -0.37160 +C 3.06449 0.66341 0.27825 +C 4.50992 0.64370 0.31593 +C 5.23416 1.56714 0.96474 +C 6.63947 1.53328 0.99254 +N 7.78992 1.50556 1.01530 +H 0.46309 -1.19302 0.00456 +H 0.51418 -0.19881 -1.46452 +H 0.41368 0.57482 0.12751 +H 2.83741 -1.07266 -0.90167 +H 2.55464 1.46923 0.80440 +H 5.01167 -0.16630 -0.21271 +H 4.75539 2.38135 1.49713 + +18 +-1781.46 +C 1.30466 2.89195 0.09943 +C 2.78076 2.65322 0.05971 +C 3.33552 1.43196 0.10507 +C 4.76240 1.11944 0.05860 +C 5.13271 -0.17411 0.11584 +C 5.75258 2.26534 -0.06147 +N 7.16240 1.87753 -0.02342 +H 1.04640 3.48218 0.98377 +H 0.73278 1.95936 0.13077 +H 0.99538 3.45024 -0.78947 +H 3.39130 3.54825 -0.01545 +H 2.66683 0.57344 0.17785 +H 4.41294 -0.98225 0.19682 +H 6.17595 -0.46968 0.06386 +H 5.58552 2.98060 0.75261 +H 5.57502 2.78868 -1.00832 +H 7.37234 1.53257 0.91189 +H 7.73283 2.71119 -0.14928 + +14 +-1520.72 +C 0.85898 0.10268 -0.06945 +C 2.33284 0.05785 -0.32047 +C 3.22091 0.83769 0.31745 +C 4.66382 0.83989 0.11675 +C 5.44452 1.67504 0.82428 +C 5.27324 -0.04299 -0.83296 +N 5.77639 -0.75506 -1.60058 +H 0.50930 -0.87763 0.26840 +H 0.33182 0.35659 -0.99413 +H 0.58927 0.84201 0.69122 +H 2.65239 -0.66339 -1.07082 +H 2.84480 1.54212 1.05936 +H 5.03774 2.36506 1.55672 +H 6.52335 1.69215 0.68934 + +20 +-1920.38 +C 0.78262 0.91579 0.10845 +C 2.25016 0.80558 0.36950 +C 3.19524 1.28683 -0.45208 +C 4.68241 1.16804 -0.19522 +C 5.32461 0.32637 -1.30229 +C 5.31417 2.57327 -0.09592 +N 6.73888 2.53189 0.23653 +H 0.34053 -0.08339 0.04321 +H 0.56691 1.44603 -0.82449 +H 0.29788 1.45447 0.92737 +H 2.53694 0.29426 1.28599 +H 2.90092 1.79147 -1.37157 +H 4.84461 0.64762 0.75899 +H 5.24338 0.81878 -2.27754 +H 4.84003 -0.65316 -1.37899 +H 6.38604 0.15044 -1.10035 +H 4.79614 3.15870 0.67336 +H 5.19359 3.11011 -1.04444 +H 6.86300 2.07596 1.13898 +H 7.08366 3.48407 0.34801 + +20 +-1922.87 +C 0.87029 0.94193 -1.01466 +C 2.35987 0.82750 -1.07098 +C 3.17521 1.22107 -0.07721 +C 4.68566 1.15146 -0.03172 +C 5.11014 0.25471 1.14113 +C 5.34996 0.64347 -1.32194 +N 5.16528 2.51226 0.23628 +H 0.41703 -0.04839 -1.12055 +H 0.51450 1.57296 -1.83484 +H 0.52184 1.37759 -0.07293 +H 2.76309 0.39791 -1.98338 +H 2.71889 1.64555 0.81833 +H 4.70160 0.61054 2.09518 +H 6.20138 0.21869 1.24431 +H 4.75906 -0.77425 0.99720 +H 5.09243 1.26839 -2.18553 +H 5.04573 -0.38521 -1.54836 +H 6.44329 0.64408 -1.23353 +H 4.93564 3.10360 -0.56184 +H 6.18182 2.50917 0.29843 + +16 +-1658.01 +C 0.77601 0.09410 0.07361 +C 2.25888 0.04900 0.26692 +C 3.09841 0.99862 -0.18021 +C 4.60761 1.04570 -0.03429 +C 5.22902 -0.09973 0.76775 +C 5.22792 1.10803 -1.37626 +N 5.72503 1.16818 -2.42330 +H 0.44758 -0.78488 -0.48939 +H 0.45499 0.98774 -0.47074 +H 0.27401 0.08790 1.04591 +H 2.63205 -0.82232 0.79950 +H 2.67013 1.85247 -0.70843 +H 4.84451 1.97924 0.49267 +H 5.05926 -1.07129 0.28879 +H 4.81902 -0.13991 1.78285 +H 6.31383 0.03284 0.85607 + +15 +-1645.08 +C 1.06009 0.00233 0.28139 +C 2.37603 0.00181 0.04615 +C 3.23314 -1.22117 -0.21693 +C 4.60587 -0.66693 -0.50082 +C 4.62532 0.67083 -0.39953 +C 3.29637 1.12927 -0.04901 +C 3.00570 2.41948 0.16256 +H 0.50361 0.91794 0.44510 +H 0.50130 -0.92725 0.30955 +H 2.86464 -1.78417 -1.08012 +H 3.26649 -1.87311 0.66276 +H 5.45834 -1.28168 -0.75047 +H 5.48327 1.30895 -0.55321 +H 2.00892 2.74604 0.43534 +H 3.76446 3.19018 0.07436 + +16 +-1624.58 +C 0.94262 -0.03649 0.00726 +C 2.43489 -0.00248 0.00946 +C 3.13902 1.13799 0.00000 +C 4.54502 1.13799 0.00000 +C 5.73518 1.13799 0.00000 +C 7.17918 1.13799 0.00000 +N 7.68400 2.50357 0.01075 +H 0.59395 -1.07282 -0.04040 +H 0.53962 0.49112 -0.86240 +H 0.54161 0.41010 0.92187 +H 2.95037 -0.96056 0.01959 +H 2.63201 2.09860 -0.00657 +H 7.56115 0.61808 -0.88498 +H 7.56204 0.60918 0.87877 +H 7.33155 2.99018 -0.81183 +H 8.69724 2.48374 -0.07819 + +12 +-1352.79 +C 0.94133 -0.03356 0.00651 +C 2.43466 -0.00212 0.00918 +C 3.13902 1.13799 0.00000 +C 4.54502 1.13799 0.00000 +C 5.73518 1.13799 0.00000 +C 7.26752 1.13627 0.00001 +N 8.42952 1.13588 0.00001 +H 0.59050 -1.07009 -0.02392 +H 0.54011 0.48040 -0.87245 +H 0.54009 0.42920 0.91334 +H 2.94458 -0.96327 0.01786 +H 2.62850 2.09749 -0.00816 + +20 +-1922.06 +C 0.71608 0.52529 0.45629 +C 2.19394 0.63452 0.64489 +C 3.01285 1.28223 -0.19879 +C 4.50173 1.39559 -0.00195 +C 4.99042 2.85476 0.11681 +C 4.39561 3.57518 1.32843 +N 6.45623 2.87700 0.20981 +H 0.42897 -0.52602 0.35926 +H 0.37156 1.05909 -0.43486 +H 0.19942 0.94459 1.32521 +H 2.60100 0.15214 1.53088 +H 2.60696 1.75693 -1.08998 +H 4.98708 0.91995 -0.86435 +H 4.81458 0.82553 0.88285 +H 4.70577 3.40218 -0.78992 +H 4.62361 3.04725 2.26111 +H 3.30715 3.65886 1.24403 +H 4.79054 4.59412 1.41155 +H 6.75160 2.39959 1.06127 +H 6.77569 3.84053 0.30531 + +16 +-1659.96 +C 0.59585 0.02863 -0.18214 +C 2.08313 0.03648 -0.33134 +C 2.89535 0.89936 0.29832 +C 4.39086 0.91072 0.13731 +C 5.09961 0.60533 1.45616 +C 6.55779 0.62751 1.28070 +N 7.70848 0.64650 1.14229 +H 0.26450 -0.94569 0.18980 +H 0.12309 0.20582 -1.15293 +H 0.24543 0.79676 0.51443 +H 2.49900 -0.71375 -1.00115 +H 2.46912 1.65449 0.95709 +H 4.69135 1.89997 -0.23082 +H 4.70250 0.18877 -0.62883 +H 4.79144 -0.37843 1.83006 +H 4.81286 1.34087 2.21735 + +20 +-1920.14 +C 2.48870 -1.28842 -1.60786 +C 2.42693 -0.65412 -0.24588 +C 1.63932 -1.14845 0.72186 +C 3.26575 0.58672 -0.02904 +C 4.77913 0.36565 -0.13982 +C 5.31332 -0.62644 0.89271 +N 6.76425 -0.74655 0.77121 +H 2.25114 -0.55205 -2.38198 +H 1.77701 -2.11469 -1.70724 +H 3.48844 -1.68987 -1.80158 +H 1.02655 -2.03129 0.56303 +H 1.58052 -0.68347 1.70245 +H 3.04706 1.02700 0.95270 +H 2.96458 1.34058 -0.76774 +H 5.27544 1.33517 -0.00272 +H 5.03436 0.02915 -1.15225 +H 4.86483 -1.61551 0.75280 +H 5.06786 -0.28635 1.90457 +H 6.99892 -1.09672 -0.15691 +H 7.09746 -1.44869 1.43097 + +18 +-1783.14 +C 3.98898 -1.53450 -0.26726 +C 2.99167 -0.48338 0.14106 +C 1.75824 -0.83009 0.54445 +C 3.36950 0.92259 0.09737 +C 4.56494 1.40967 -0.27308 +C 4.89908 2.86542 -0.30684 +N 6.04399 3.12124 0.55294 +H 4.87670 -1.49763 0.37340 +H 4.29697 -1.39329 -1.30876 +H 3.57362 -2.54541 -0.18681 +H 1.44935 -1.87059 0.58709 +H 1.01836 -0.09458 0.84531 +H 2.59805 1.63085 0.39943 +H 5.36568 0.74435 -0.58571 +H 4.05341 3.48434 0.01220 +H 5.14806 3.15117 -1.33438 +H 5.78633 2.90034 1.51400 +H 6.25252 4.11766 0.54006 + +14 +-1523.05 +C 1.03570 -0.00755 0.24400 +C 2.51909 -0.10169 0.00487 +C 3.06681 -1.24195 -0.44778 +C 3.36892 1.05276 0.26610 +C 2.96026 2.24902 0.71776 +C 3.87290 3.31577 0.94131 +N 4.61387 4.18869 1.12506 +H 0.59080 0.77279 -0.38277 +H 0.82613 0.21983 1.29476 +H 0.52222 -0.94606 0.00674 +H 2.45989 -2.11942 -0.65179 +H 4.13278 -1.34343 -0.63076 +H 4.43356 0.91184 0.07024 +H 1.91957 2.45762 0.93254 + +18 +-1776.51 +C 2.66965 -0.99544 1.40189 +C 2.42805 -0.21864 0.13712 +C 1.64369 -0.68881 -0.84558 +C 3.08794 1.08236 0.02672 +C 2.35512 2.20144 -0.12897 +C 4.60242 1.06276 0.07961 +N 5.23737 2.22625 -0.53900 +H 3.71924 -1.29628 1.48237 +H 2.06246 -1.90713 1.44017 +H 2.41062 -0.39318 2.27932 +H 1.15100 -1.65256 -0.76701 +H 1.47577 -0.12556 -1.75958 +H 1.27067 2.17732 -0.16022 +H 2.82607 3.17649 -0.20521 +H 4.97945 0.16830 -0.43219 +H 4.92406 1.00271 1.12515 +H 4.97639 2.23940 -1.52509 +H 6.24740 2.09647 -0.51902 + +14 +-1518.39 +C 1.04778 -0.11773 0.34022 +C 2.49855 -0.06288 -0.07552 +C 3.07619 -1.17696 -0.56382 +C 3.21816 1.21708 0.05128 +C 2.74771 2.25778 0.76450 +C 4.47125 1.39709 -0.62905 +N 5.48457 1.55444 -1.17480 +H 0.46502 0.65054 -0.18017 +H 0.94609 0.02789 1.42093 +H 0.58717 -1.08300 0.10055 +H 2.52212 -2.10768 -0.65389 +H 4.11357 -1.22044 -0.88399 +H 1.81402 2.22553 1.31406 +H 3.30184 3.19180 0.82911 + +20 +-1919.2 +C 2.52987 -0.87323 1.29018 +C 2.47683 -0.05789 0.01665 +C 1.81484 -0.57328 -1.03900 +C 3.18138 1.30646 0.01701 +C 3.11906 2.04598 -1.33690 +C 2.57174 2.23449 1.08508 +N 4.60717 1.10996 0.31619 +H 3.56282 -1.09208 1.57577 +H 2.01902 -1.83692 1.18402 +H 2.04040 -0.34330 2.11234 +H 1.33628 -1.54711 -0.98754 +H 1.73365 -0.06108 -1.99103 +H 3.57993 1.46181 -2.14298 +H 3.64721 3.00710 -1.29384 +H 2.08392 2.26641 -1.62436 +H 2.70603 1.84479 2.10062 +H 1.49601 2.36933 0.92090 +H 3.03580 3.22821 1.06282 +H 4.71618 0.82702 1.28761 +H 5.09889 1.99794 0.23280 + +17 +-1783.52 +C 1.06100 0.00365 0.16496 +C 2.39410 -0.00288 0.06389 +C 3.25189 1.23129 0.00715 +C 4.40270 0.79049 -0.88276 +C 4.62673 -0.67302 -0.51836 +C 3.25608 -1.15750 -0.12577 +C 2.93449 -2.44628 0.03841 +H 0.47449 -0.90881 0.14645 +H 0.51362 0.93673 0.25903 +H 3.61354 1.48053 1.01165 +H 2.73238 2.10002 -0.40724 +H 4.12125 0.87831 -1.93980 +H 5.30114 1.39491 -0.72670 +H 5.04434 -1.23058 -1.36377 +H 5.31229 -0.75294 0.33452 +H 1.94347 -2.75938 0.34535 +H 3.67035 -3.22774 -0.11833 + +16 +-1624.03 +C 0.96723 0.00090 -0.00016 +C 2.46758 -0.01463 0.00112 +C 3.15075 -1.16946 0.00871 +C 3.18500 1.21763 0.00000 +C 3.78008 2.24834 0.00000 +C 4.50208 3.49888 0.00000 +N 3.57329 4.61900 -0.04807 +H 0.57574 1.02331 0.04260 +H 0.57359 -0.53935 0.86743 +H 0.57827 -0.46495 -0.91209 +H 2.63848 -2.12613 0.01191 +H 4.23655 -1.18874 0.01269 +H 5.17678 3.55099 -0.86106 +H 5.11760 3.58468 0.90127 +H 3.01467 4.54546 -0.89663 +H 4.10135 5.48513 -0.12451 + +12 +-1351.51 +C 0.96366 -0.01576 -0.00630 +C 2.46490 -0.02779 -0.00284 +C 3.14847 -1.18229 0.00208 +C 3.18162 1.20524 -0.00294 +C 3.78168 2.24566 -0.00216 +C 4.54766 3.57346 -0.00053 +N 5.12644 4.57914 0.00083 +H 0.57051 1.00664 0.01028 +H 0.57105 -0.53478 0.87459 +H 0.57629 -0.50485 -0.90638 +H 2.63561 -2.13943 0.00262 +H 4.23448 -1.20695 0.00516 + +16 +-1659.36 +C 0.66842 -0.10749 -0.08470 +C 2.11316 -0.48698 0.08847 +C 2.48607 -1.76575 0.26029 +C 3.12947 0.63192 0.01569 +C 3.09433 1.54552 1.24192 +C 4.12630 2.58659 1.14300 +N 4.93884 3.40944 1.06350 +H 0.33427 0.52623 0.74233 +H 0.01444 -0.98560 -0.11392 +H 0.52894 0.43956 -1.02268 +H 1.75796 -2.57149 0.29498 +H 3.52942 -2.04870 0.36737 +H 2.95166 1.21555 -0.89735 +H 4.13969 0.21406 -0.09481 +H 3.25427 0.95777 2.15361 +H 2.11210 2.02242 1.33567 + +14 +-1522.05 +C 0.90924 0.39164 -0.27930 +C 2.35431 0.07204 -0.01255 +C 2.84740 -1.13898 0.31510 +C 2.10622 -2.37273 0.45054 +C 2.68582 -3.52806 0.79885 +C 3.27396 1.16603 -0.11083 +N 4.01695 2.05351 -0.19085 +H 0.60482 1.27814 0.28895 +H 0.22429 -0.41083 0.00343 +H 0.76024 0.60174 -1.34391 +H 3.92208 -1.22704 0.49264 +H 1.03740 -2.37579 0.25717 +H 3.74856 -3.60834 1.00528 +H 2.09580 -4.43592 0.88647 + +12 +-1362.88 +C 0.95195 0.09665 -0.00606 +C 2.45227 0.00245 -0.00211 +C 3.12058 -1.16599 0.00244 +C 2.47430 -2.43317 0.00251 +C 1.93381 -3.50439 0.00094 +C 3.20222 1.21827 -0.00227 +N 3.81334 2.20371 -0.00222 +H 0.61583 1.13951 0.01109 +H 0.52759 -0.39515 0.87579 +H 0.53566 -0.36468 -0.90796 +H 4.20916 -1.17727 0.00572 +H 1.45376 -4.45595 -0.00006 + +18 +-1780.5 +C 1.02712 0.08176 0.15650 +C 2.52232 -0.12678 0.22705 +C 3.01021 -1.46175 0.54959 +C 2.25626 -2.54345 0.78946 +C 3.33980 0.92640 0.01056 +C 4.83441 0.98311 0.01512 +N 5.29182 1.81173 -1.09472 +H 0.76299 1.11402 -0.09827 +H 0.55884 -0.14096 1.12167 +H 0.58200 -0.56019 -0.61155 +H 4.08586 -1.60104 0.61556 +H 1.17284 -2.52962 0.76152 +H 2.72536 -3.49311 1.02989 +H 2.87565 1.89428 -0.18428 +H 5.30092 0.00010 -0.07204 +H 5.16916 1.43505 0.95397 +H 5.06378 1.33831 -1.96899 +H 6.30834 1.87050 -1.06400 + +14 +-1523.05 +C 0.85426 0.22527 -0.16580 +C 2.35492 0.05745 -0.19600 +C 2.88992 -1.27999 -0.43848 +C 2.17347 -2.39520 -0.64080 +C 3.13902 1.13799 0.00000 +C 4.54502 1.13799 0.00000 +N 5.69603 1.13799 0.00000 +H 0.55792 1.26309 0.02245 +H 0.41178 -0.38423 0.62988 +H 0.41200 -0.06600 -1.12480 +H 3.97441 -1.39164 -0.45859 +H 1.08986 -2.41493 -0.64451 +H 2.67798 -3.34140 -0.81232 +H 2.68144 2.10644 0.17558 + +22 +-2062.5 +C 3.17586 -1.26008 1.73922 +C 2.74485 -0.85653 0.32798 +C 1.22390 -0.97809 0.19945 +C 3.18484 0.57399 -0.03644 +C 4.70459 0.76659 -0.04576 +C 5.07520 2.18601 -0.47636 +N 6.52402 2.35233 -0.47986 +H 4.26480 -1.32744 1.81861 +H 2.77255 -2.24361 2.00277 +H 2.82197 -0.53913 2.48339 +H 3.19994 -1.55751 -0.38355 +H 0.71195 -0.29242 0.88279 +H 0.89326 -1.99600 0.43000 +H 0.89989 -0.74604 -0.82032 +H 2.73234 1.28842 0.66364 +H 2.79373 0.82053 -1.03190 +H 5.16115 0.03886 -0.72799 +H 5.11276 0.57771 0.95363 +H 4.62868 2.91660 0.20742 +H 4.68976 2.38977 -1.48098 +H 6.89194 2.18040 0.45459 +H 6.75191 3.32082 -0.70243 + +20 +-1921.58 +C 0.73018 0.20458 -0.12955 +C 2.16825 -0.23529 -0.08194 +C 2.39240 -1.71583 -0.21090 +C 3.16357 0.66174 0.06197 +C 4.64320 0.37815 0.08261 +C 5.27049 0.77169 1.42482 +N 6.71072 0.51940 1.42794 +H 0.62500 1.29137 -0.04342 +H 0.16753 -0.24910 0.69316 +H 0.27219 -0.10066 -1.07609 +H 1.47580 -2.27333 0.00946 +H 3.15184 -2.07080 0.49262 +H 2.70055 -1.96611 -1.23080 +H 2.90763 1.71809 0.14354 +H 5.11013 0.95461 -0.72611 +H 4.85356 -0.67562 -0.13020 +H 4.80457 0.20728 2.24096 +H 5.10060 1.83655 1.62153 +H 6.88043 -0.47760 1.29948 +H 7.08898 0.75620 2.34421 + +20 +-1921.19 +C 0.92645 -0.13203 0.16547 +C 2.43058 -0.05535 0.05354 +C 3.07110 -1.42288 0.04474 +C 3.12507 1.10680 -0.03282 +C 2.46852 2.46782 -0.11895 +C 4.63548 1.18878 -0.02538 +N 5.14102 1.43259 -1.36930 +H 0.46544 0.80078 0.49986 +H 0.64147 -0.88986 0.90510 +H 0.48952 -0.41343 -0.79847 +H 2.51107 -2.09644 -0.61428 +H 3.06673 -1.84812 1.05365 +H 4.09831 -1.42197 -0.32758 +H 1.41712 2.42525 -0.41191 +H 2.96322 3.08964 -0.87330 +H 2.54034 2.98041 0.84607 +H 5.10056 0.28891 0.38721 +H 4.95186 2.00709 0.63254 +H 4.84515 0.66267 -1.96799 +H 6.15845 1.40344 -1.35050 + +15 +-1650.55 +C 0.94386 0.06096 -0.00635 +C 2.42713 0.03432 -0.00235 +C 3.27972 1.08086 0.00308 +C 4.64803 0.59362 0.00545 +C 4.64566 -0.75085 0.00159 +C 3.25443 -1.16647 -0.00345 +C 2.83875 -2.43615 -0.00815 +H 0.56469 1.08835 -0.00244 +H 0.54476 -0.44446 0.87892 +H 0.54982 -0.43592 -0.89869 +H 3.01255 2.12638 0.00535 +H 5.51821 1.23126 0.00965 +H 5.50362 -1.40264 0.00210 +H 1.78459 -2.68999 -0.01176 +H 3.54492 -3.25985 -0.00848 + +16 +-1664.28 +C 0.95573 -0.17569 -0.00589 +C 2.45658 -0.03577 -0.00481 +C 3.17291 -1.37196 -0.00943 +C 3.13902 1.13799 0.00000 +C 2.50884 2.50783 0.00328 +C 4.54502 1.13799 0.00000 +N 5.69603 1.13799 0.00000 +H 0.41338 0.76991 0.00598 +H 0.63341 -0.74032 0.87600 +H 0.63299 -0.72064 -0.89984 +H 2.46289 -2.20666 0.00749 +H 3.81072 -1.47676 0.87496 +H 3.78020 -1.48485 -0.91403 +H 1.41864 2.50449 -0.01267 +H 2.83841 3.07558 -0.87470 +H 2.81492 3.06027 0.89923 + +16 +-1660.47 +C 0.84881 -0.00427 0.08298 +C 2.34484 -0.18302 0.03038 +C 2.79539 -1.61431 0.13626 +C 3.15733 0.88342 -0.11282 +C 4.66191 0.91170 -0.15975 +C 5.13423 1.29463 -1.49972 +N 5.52237 1.60360 -2.55021 +H 0.55207 1.04711 0.00846 +H 0.45436 -0.39441 1.02691 +H 0.37326 -0.54309 -0.74303 +H 2.29622 -2.22235 -0.62607 +H 2.53749 -2.01746 1.12109 +H 3.86992 -1.74456 -0.00700 +H 2.69812 1.87089 -0.18967 +H 5.10578 -0.04399 0.12948 +H 5.01444 1.64472 0.57524 + +16 +-1655.44 +C 0.98781 0.01042 0.14272 +C 2.52000 0.00000 0.00000 +C 3.12927 -0.74743 1.19930 +C 2.87674 -0.76564 -1.27269 +C 3.55456 -0.32868 -2.34528 +C 3.00202 1.36117 0.00000 +N 3.38623 2.44616 0.00000 +H 0.51014 0.52975 -0.69771 +H 0.67588 0.52438 1.06039 +H 0.57882 -1.00646 0.17933 +H 2.87751 -0.25452 2.14654 +H 4.22407 -0.78486 1.13460 +H 2.76541 -1.78027 1.25854 +H 2.52975 -1.79986 -1.30088 +H 3.94664 0.68154 -2.42712 +H 3.73764 -0.98912 -3.18902 + +22 +-2062.1 +C 0.98439 0.03808 0.00875 +C 2.52145 -0.08589 0.00619 +C 2.95108 -0.84517 1.27306 +C 2.94325 -0.89131 -1.23461 +C 3.12226 1.34604 -0.02243 +C 4.65197 1.42020 -0.02819 +N 5.08407 2.81554 -0.04919 +H 0.62867 0.56207 -0.88515 +H 0.63431 0.59485 0.88490 +H 0.50613 -0.94742 0.02852 +H 2.70720 -0.27531 2.17599 +H 4.02685 -1.04599 1.28042 +H 2.44173 -1.81291 1.34298 +H 2.69404 -0.35480 -2.15632 +H 2.43329 -1.86073 -1.26597 +H 4.01892 -1.09260 -1.24109 +H 2.74665 1.90395 0.84628 +H 2.74022 1.87029 -0.90915 +H 5.06482 0.91269 -0.90522 +H 5.06726 0.94558 0.86553 +H 4.73692 3.26907 -0.89351 +H 6.10128 2.85288 -0.10289 + +18 +-1803.68 +C 0.82219 0.24261 0.01040 +C 2.35087 0.03871 0.01379 +C 2.73240 -0.75218 1.27893 +C 2.73450 -0.77813 -1.23409 +C 3.02739 1.43282 0.00000 +C 4.47076 1.39045 0.00092 +N 5.62128 1.35669 0.00166 +H 0.49878 0.79161 -0.88076 +H 0.49730 0.81013 0.88932 +H 0.29304 -0.71699 0.01998 +H 2.48662 -0.18796 2.18531 +H 3.80267 -0.98218 1.30592 +H 2.19342 -1.70565 1.32482 +H 2.49054 -0.23263 -2.15238 +H 2.19535 -1.73210 -1.26126 +H 3.80477 -1.00893 -1.25438 +H 2.68688 2.00879 0.87025 +H 2.68757 1.99109 -0.88198 + +14 +-1495.74 +C 0.98226 0.00138 -0.00732 +C 2.52000 0.00000 0.00000 +C 3.01284 -0.71383 1.27045 +C 3.00334 -0.75354 -1.18564 +C 3.40281 -1.35439 -2.14563 +C 3.00202 1.36117 0.00000 +N 3.38623 2.44616 0.00000 +H 0.58567 0.50235 -0.89963 +H 0.57757 0.52466 0.86761 +H 0.58048 -1.01924 -0.00119 +H 2.66541 -0.20435 2.17749 +H 4.10917 -0.74466 1.31323 +H 2.65631 -1.75028 1.31185 +H 3.76315 -1.88084 -3.00070 + +20 +-1920.97 +C 0.90118 -0.17087 -0.01011 +C 2.42625 -0.09336 -0.07258 +C 2.96763 -1.01888 -1.16178 +C 2.86912 1.32599 -0.33156 +C 3.64544 2.03069 0.50746 +C 4.10677 3.42934 0.25770 +N 3.65753 4.28804 1.34169 +H 0.50774 0.47441 0.78308 +H 0.57470 -1.19495 0.20088 +H 0.44252 0.13964 -0.95566 +H 2.82210 -0.43729 0.89171 +H 2.59135 -0.73884 -2.15220 +H 2.67190 -2.05599 -0.97081 +H 4.06226 -0.98523 -1.19596 +H 2.52992 1.78266 -1.26005 +H 3.99047 1.57606 1.43451 +H 3.73244 3.81391 -0.69727 +H 5.20074 3.44287 0.21387 +H 2.63848 4.30755 1.33952 +H 3.95717 5.24255 1.15264 + +16 +-1661.29 +C 0.83558 -0.17289 -0.10520 +C 2.35544 -0.06191 0.01046 +C 3.03831 -0.82595 -1.12339 +C 2.77560 1.38719 -0.01002 +C 3.42151 1.99107 1.00035 +C 3.80269 3.35924 0.94750 +N 4.11595 4.47619 0.90882 +H 0.34011 0.35534 0.71706 +H 0.52025 -1.22115 -0.06572 +H 0.47062 0.25251 -1.04700 +H 2.65726 -0.52345 0.95942 +H 2.75898 -0.42596 -2.10479 +H 2.75802 -1.88460 -1.10009 +H 4.12887 -0.76792 -1.03429 +H 2.52935 1.95543 -0.90748 +H 3.67772 1.44796 1.90327 + +20 +-1918.61 +C 1.11773 -0.33715 0.48614 +C 2.41502 0.06500 -0.23197 +C 2.92979 -1.14219 -1.02611 +C 2.30993 1.31414 -1.11614 +C 1.15458 1.95671 -1.37512 +C 3.59691 1.83503 -1.71898 +N 4.55616 2.19694 -0.68596 +H 0.73513 0.48267 1.10340 +H 1.29563 -1.18869 1.15254 +H 0.33755 -0.63287 -0.22411 +H 3.14302 0.27970 0.56147 +H 2.28160 -1.36256 -1.88121 +H 2.97014 -2.03595 -0.39361 +H 3.94390 -0.97365 -1.40201 +H 0.20037 1.63378 -0.97410 +H 1.12639 2.84122 -2.00500 +H 3.41114 2.71609 -2.34492 +H 4.03429 1.07918 -2.37910 +H 4.15431 2.94233 -0.11921 +H 5.38368 2.59227 -1.12793 + +16 +-1658.34 +C 1.01156 -0.11775 0.09717 +C 2.52440 0.04006 -0.08319 +C 2.99949 -0.80200 -1.27348 +C 2.90162 1.51476 -0.15320 +C 3.09610 2.19428 -1.29843 +C 3.08387 2.20630 1.08900 +N 3.23080 2.76349 2.09615 +H 0.66021 0.40862 0.99144 +H 0.74298 -1.17383 0.20936 +H 0.46319 0.27912 -0.76465 +H 3.01371 -0.38663 0.80407 +H 2.47377 -0.53865 -2.19759 +H 2.81529 -1.86562 -1.08494 +H 4.07509 -0.67778 -1.44005 +H 2.97621 1.73626 -2.27389 +H 3.37509 3.24592 -1.29329 + +17 +-1791.61 +C 1.00614 0.07389 0.00655 +C 2.49134 0.00672 0.00668 +C 3.24719 -1.10660 0.00939 +C 4.70072 -0.74185 0.00506 +C 4.64240 0.75503 -0.00003 +C 3.36373 1.16897 0.00256 +C 2.90438 2.58389 -0.00135 +H 0.56151 -0.92701 0.00901 +H 0.64272 0.59570 -0.88452 +H 0.64251 0.60119 0.89416 +H 2.87629 -2.12041 0.01282 +H 5.20208 -1.12207 -0.88899 +H 5.20494 -1.11564 0.90098 +H 5.51157 1.39535 -0.00360 +H 1.81515 2.66922 -0.05200 +H 3.31480 3.11694 -0.86531 +H 3.23313 3.09415 0.90997 + +22 +-2060.76 +C 3.25894 -0.76052 1.66822 +C 2.75690 -0.10684 0.37814 +C 1.25605 -0.37300 0.22045 +C 3.09344 1.40849 0.26020 +C 2.46866 2.25930 1.37596 +C 4.62089 1.63041 0.18324 +N 4.96018 3.01293 -0.14221 +H 4.34573 -0.67714 1.76472 +H 3.01726 -1.82987 1.67504 +H 2.79963 -0.31495 2.55668 +H 3.25366 -0.61635 -0.45821 +H 0.68214 -0.00530 1.07745 +H 1.06489 -1.44906 0.13667 +H 0.86573 0.10313 -0.68537 +H 2.66275 1.75634 -0.69004 +H 2.89729 2.01910 2.35333 +H 1.38635 2.11614 1.43072 +H 2.63519 3.32623 1.19515 +H 5.05314 0.97686 -0.58277 +H 5.09430 1.37806 1.13773 +H 4.55977 3.26024 -1.04537 +H 5.97021 3.09791 -0.24232 + +22 +-2062.9 +C 0.96439 -0.10074 -0.00087 +C 2.49516 0.01305 -0.04069 +C 3.01353 -0.81671 -1.22709 +C 3.01747 1.48874 -0.03454 +C 2.60728 2.27964 -1.28701 +C 2.53167 2.24618 1.21546 +N 4.49010 1.47001 0.01030 +H 0.54747 0.37359 0.89177 +H 0.65991 -1.15314 0.02791 +H 0.49985 0.35083 -0.88244 +H 2.86811 -0.47619 0.87120 +H 2.62191 -0.44899 -2.18056 +H 2.70060 -1.86215 -1.12624 +H 4.10637 -0.81257 -1.27875 +H 2.99312 1.82497 -2.20562 +H 2.99185 3.30659 -1.25102 +H 1.51858 2.35101 -1.37847 +H 2.76787 1.69593 2.13357 +H 1.44991 2.41435 1.19029 +H 3.00131 3.23460 1.29249 +H 4.80395 1.00650 0.86225 +H 4.85107 2.42226 0.05551 + +18 +-1801.73 +C 0.97374 -0.10078 0.17100 +C 2.49654 -0.02888 0.00679 +C 2.88467 -0.77215 -1.28088 +C 3.02739 1.43282 0.00000 +C 2.54925 2.24016 1.21238 +C 4.47065 1.46049 -0.03685 +N 5.62107 1.48254 -0.06623 +H 0.66098 0.25889 1.15583 +H 0.62111 -1.13434 0.08393 +H 0.46450 0.49555 -0.59283 +H 2.94808 -0.56996 0.84997 +H 2.48233 -0.26738 -2.16516 +H 2.49478 -1.79624 -1.27013 +H 3.97140 -0.84331 -1.39348 +H 2.64373 1.93544 -0.89777 +H 2.80832 1.73995 2.15292 +H 1.46535 2.39140 1.19116 +H 3.01023 3.23536 1.23002 + +18 +-1766.22 +C 0.99397 -0.03085 0.01137 +C 2.52000 0.00000 0.00000 +C 3.05925 -0.76316 -1.20882 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +C 3.88132 3.84424 0.00000 +N 2.76548 4.77120 -0.12050 +H 0.59591 0.48954 0.89130 +H 0.62368 -1.06232 0.03784 +H 0.57347 0.45603 -0.87748 +H 2.87536 -0.50645 0.90592 +H 2.73068 -0.30861 -2.15061 +H 2.71632 -1.80321 -1.19733 +H 4.15503 -0.77158 -1.21033 +H 4.57598 4.00353 -0.83154 +H 4.42560 4.05856 0.92530 +H 2.26117 4.56543 -0.98124 +H 3.12801 5.71655 -0.21670 + +14 +-1494.07 +C 0.99264 -0.03145 0.01127 +C 2.52000 0.00000 0.00000 +C 3.05944 -0.76335 -1.20840 +C 3.00202 1.36117 0.00000 +C 3.39930 2.48307 0.00000 +C 3.91213 3.93231 -0.00064 +N 4.29961 5.02743 -0.00118 +H 0.59594 0.48835 0.89088 +H 0.62433 -1.06264 0.03747 +H 0.57360 0.45521 -0.87721 +H 2.87536 -0.50633 0.90600 +H 2.73121 -0.30908 -2.15058 +H 2.71657 -1.80355 -1.19696 +H 4.15544 -0.77195 -1.20982 + +22 +-2064.19 +C 1.76389 -0.88608 0.28739 +C 3.23161 -0.50794 0.06468 +C 3.70508 -1.05448 -1.28349 +C 3.39549 1.02400 0.16865 +C 4.84014 1.54237 0.05092 +C 4.86812 3.06876 0.14074 +N 5.68491 0.97525 1.10277 +H 1.41802 -0.54006 1.26669 +H 1.63287 -1.97245 0.25315 +H 1.11882 -0.44215 -0.47768 +H 3.81884 -0.98989 0.85650 +H 3.19422 -0.55706 -2.11423 +H 3.50478 -2.12852 -1.35845 +H 4.78246 -0.91737 -1.41280 +H 2.97302 1.35708 1.12663 +H 2.78697 1.49853 -0.61252 +H 5.25698 1.25486 -0.91992 +H 4.47013 3.42428 1.09798 +H 4.26646 3.51310 -0.65966 +H 5.89008 3.45049 0.03660 +H 5.32608 1.24748 2.01758 +H 6.62339 1.36865 1.03945 + +18 +-1802.17 +C 0.93373 -0.56571 0.61104 +C 2.31917 -0.42456 -0.02614 +C 2.71369 -1.74047 -0.69790 +C 2.31882 0.76447 -1.00939 +C 3.65952 1.05690 -1.68853 +C 4.69702 1.45685 -0.72873 +N 5.51818 1.77230 0.02697 +H 0.65033 0.35373 1.13418 +H 0.92234 -1.38116 1.34206 +H 0.16842 -0.77681 -0.14372 +H 3.03408 -0.22440 0.78129 +H 2.07443 -1.95301 -1.56136 +H 2.62308 -2.57713 0.00339 +H 3.75307 -1.71746 -1.03890 +H 1.98922 1.66543 -0.47444 +H 1.57207 0.58086 -1.79305 +H 3.51299 1.87192 -2.40762 +H 3.99590 0.19319 -2.27093 + +16 +-1656.66 +C 1.04980 -0.02600 0.42834 +C 2.52000 0.00000 0.00000 +C 2.72838 -0.62806 -1.39106 +C 2.35182 -2.08470 -1.45476 +C 1.39734 -2.57573 -2.25575 +C 3.00202 1.36117 0.00000 +N 3.38623 2.44616 0.00000 +H 0.91531 0.46779 1.39832 +H 0.67994 -1.05158 0.53050 +H 0.41251 0.49440 -0.29660 +H 3.09418 -0.57762 0.73607 +H 3.78659 -0.54828 -1.67341 +H 2.17137 -0.05628 -2.14611 +H 2.90659 -2.76974 -0.81598 +H 0.82124 -1.93918 -2.91986 +H 1.17238 -3.63840 -2.26562 + +14 +-1499.52 +C 0.99197 -0.00911 0.08897 +C 2.52000 0.00000 0.00000 +C 2.97856 -0.74978 -1.25941 +C 4.42392 -1.03645 -1.23889 +C 5.60234 -1.26689 -1.22481 +C 3.00202 1.36117 0.00000 +N 3.38623 2.44616 0.00000 +H 0.64774 0.51332 0.98900 +H 0.60990 -1.03473 0.13212 +H 0.53612 0.48637 -0.77624 +H 2.90690 -0.51780 0.88754 +H 2.73063 -0.17848 -2.16314 +H 2.44370 -1.70508 -1.33395 +H 6.65000 -1.46430 -1.21513 + +18 +-1768.35 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.07816 0.00000 0.00000 +C 5.65273 1.41925 -0.01442 +C 5.30806 2.18375 -1.29625 +N 5.93011 3.50420 -1.28152 +H 0.60616 1.02095 0.01121 +H 0.60588 -0.52012 0.87846 +H 0.60596 -0.50058 -0.88977 +H 5.45820 -0.55887 -0.86308 +H 5.44651 -0.51717 0.89378 +H 6.74366 1.35165 0.08402 +H 5.28805 1.97628 0.85859 +H 4.22476 2.30629 -1.39805 +H 5.66538 1.63081 -2.17199 +H 5.57367 4.03753 -0.48940 +H 5.64505 4.01602 -2.11539 + +17 +-1790.97 +C 1.00647 0.02608 0.08552 +C 2.49410 0.00564 0.01062 +C 3.26363 -1.08586 -0.10941 +C 4.72015 -0.75243 -0.13820 +C 4.74284 0.77556 -0.21959 +C 3.32182 1.19401 0.05708 +C 2.92566 2.44502 0.31615 +H 0.58773 -0.98237 -0.00100 +H 0.58702 0.62841 -0.72718 +H 0.67056 0.44408 1.03992 +H 2.89078 -2.09977 -0.15642 +H 5.21015 -1.10978 0.77407 +H 5.21905 -1.20333 -1.00146 +H 5.03746 1.09299 -1.22722 +H 5.45065 1.20001 0.49958 +H 3.64007 3.26157 0.33453 +H 1.88954 2.68979 0.52285 + +16 +-1628.79 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.04016 0.00000 0.00000 +C 5.74187 1.11845 -0.23344 +C 7.23216 1.18558 -0.23572 +N 7.69522 1.70720 -1.51246 +H 0.60600 1.02088 0.01154 +H 0.60592 -0.52041 0.87832 +H 0.60594 -0.50040 -0.88987 +H 5.54573 -0.94064 0.19599 +H 5.21951 2.05455 -0.42259 +H 7.68306 0.20402 -0.05447 +H 7.56140 1.85400 0.56631 +H 7.43460 1.05342 -2.25049 +H 8.71344 1.73760 -1.51005 + +12 +-1367.03 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.04016 0.00000 0.00000 +C 5.69718 1.13799 0.00000 +C 7.10318 1.13799 0.00000 +N 8.25419 1.13799 0.00000 +H 0.60600 1.02088 0.01167 +H 0.60594 -0.52050 0.87824 +H 0.60593 -0.50030 -0.88993 +H 5.54933 -0.96028 -0.00000 +H 5.19328 2.09775 0.00000 + +16 +-1626.55 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.04016 0.00000 0.00000 +C 5.68707 -1.17271 -0.10553 +C 5.78361 1.31322 0.06552 +N 5.73926 1.89994 1.40244 +H 0.60604 1.02088 0.01202 +H 0.60600 -0.52081 0.87810 +H 0.60597 -0.50003 -0.89009 +H 5.15160 -2.11545 -0.16597 +H 6.77114 -1.21910 -0.11500 +H 5.35136 2.01613 -0.65718 +H 6.83355 1.17994 -0.21987 +H 4.76310 2.02738 1.66754 +H 6.14692 2.83177 1.36771 + +12 +-1362.76 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.04016 0.00000 0.00000 +C 5.69786 -1.17114 0.00000 +C 5.77415 1.22804 0.00000 +N 6.38413 2.21410 0.00000 +H 0.60598 1.02086 0.01168 +H 0.60598 -0.52056 0.87825 +H 0.60598 -0.50032 -0.88993 +H 5.16877 -2.11975 0.00000 +H 6.78360 -1.21403 0.00000 + +18 +-1768.2 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.07816 0.00000 0.00000 +C 5.60655 -0.81614 -1.18200 +C 5.61239 1.44880 -0.02063 +N 7.06964 1.52912 0.11025 +H 0.60602 1.02088 0.01158 +H 0.60594 -0.52048 0.87828 +H 0.60602 -0.50036 -0.88993 +H 5.42631 -0.48278 0.92279 +H 5.31779 -0.36678 -2.13960 +H 5.20614 -1.83680 -1.16338 +H 6.69878 -0.89146 -1.15877 +H 5.16123 2.02339 0.79802 +H 5.31795 1.94479 -0.95377 +H 7.35103 1.14452 1.01158 +H 7.34907 2.50963 0.12126 + +18 +-1769.32 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.07816 0.00000 0.00000 +C 5.60438 -0.69305 1.26168 +C 5.60990 -0.71727 -1.24686 +N 5.55611 1.38390 0.00170 +H 0.60601 1.02087 0.01167 +H 0.60602 -0.52056 0.87826 +H 0.60603 -0.50033 -0.88994 +H 5.25397 -0.19319 2.17437 +H 6.70083 -0.70544 1.28904 +H 5.26133 -1.73473 1.31483 +H 5.26076 -0.23746 -2.17017 +H 5.27211 -1.76081 -1.27839 +H 6.70654 -0.72507 -1.26986 +H 5.21482 1.85207 -0.83676 +H 6.57151 1.39524 -0.05645 + +14 +-1503.27 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.07816 0.00000 0.00000 +C 5.61876 -0.76297 -1.20705 +C 5.56018 1.36117 0.00000 +N 5.94439 2.44616 0.00000 +H 0.60602 1.02088 0.01165 +H 0.60594 -0.52053 0.87824 +H 0.60602 -0.50030 -0.88996 +H 5.43647 -0.50568 0.90496 +H 5.29692 -0.30913 -2.15300 +H 5.26940 -1.80224 -1.20433 +H 6.71507 -0.77738 -1.20463 + +14 +-1475.95 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.00216 0.00000 0.00000 +C 6.19232 0.00000 0.00000 +C 7.63632 0.00000 0.00000 +N 8.14151 1.36485 0.01782 +H 0.60593 1.02085 0.01168 +H 0.60592 -0.52054 0.87824 +H 0.60592 -0.50031 -0.88993 +H 8.01877 -0.51610 -0.88698 +H 8.01846 -0.53308 0.87655 +H 7.79821 1.85530 -0.80644 +H 9.15572 1.34562 -0.06062 + +10 +-1189.97 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.16553 -0.00010 -0.00039 +C 6.36554 0.00001 0.00001 +C 7.89700 -0.00015 -0.00057 +N 9.05714 -0.00012 -0.00050 +H 0.60590 1.02075 -0.01829 +H 0.60588 -0.49456 0.89312 +H 0.60593 -0.52620 -0.87488 + +18 +-1770.27 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.07816 0.00000 0.00000 +C 5.67356 1.42354 -0.01737 +C 5.37009 2.19414 1.27187 +N 7.13041 1.36020 -0.20296 +H 0.60613 1.02091 0.01374 +H 0.60595 -0.52220 0.87726 +H 0.60589 -0.49849 -0.89092 +H 5.43176 -0.54687 -0.88360 +H 5.45259 -0.55005 0.87261 +H 5.25217 1.98014 -0.86318 +H 5.75737 1.66996 2.15283 +H 4.29257 2.33250 1.40739 +H 5.82356 3.19190 1.24679 +H 7.56124 0.90659 0.60198 +H 7.50967 2.30615 -0.22616 + +17 +-1789.07 +C 0.89986 0.05271 0.08142 +C 2.42360 0.01445 0.10344 +C 3.01878 1.17117 -0.66068 +C 3.78839 0.71328 -1.66045 +C 3.78157 -0.72746 -1.64925 +C 3.00546 -1.16539 -0.64379 +C 2.74543 -2.57269 -0.24907 +H 0.52786 0.97208 0.54754 +H 0.48014 -0.79358 0.63523 +H 0.50402 0.01280 -0.94041 +H 2.78861 0.02678 1.13670 +H 2.85018 2.21170 -0.42644 +H 4.34168 1.31302 -2.36716 +H 4.33683 -1.33763 -2.34507 +H 3.29878 -3.27462 -0.88025 +H 1.68068 -2.80929 -0.33900 +H 3.05243 -2.73966 0.78863 + +14 +-1507.18 +C 1.00000 0.00000 0.00000 +C 2.44400 0.00000 0.00000 +C 3.63416 0.00000 0.00000 +C 5.07816 0.00000 0.00000 +C 5.63372 1.42124 0.00105 +C 7.09960 1.40385 0.00104 +N 8.26159 1.38565 0.00103 +H 0.60601 1.02089 0.01167 +H 0.60592 -0.52051 0.87826 +H 0.60593 -0.50029 -0.88993 +H 5.44965 -0.54335 -0.87801 +H 5.44965 -0.54465 0.87720 +H 5.27319 1.96758 0.88141 +H 5.27319 1.96888 -0.87850 + +20 +-1920.45 +C 1.84321 -0.58764 1.21299 +C 2.64977 -0.19819 -0.01614 +C 2.99341 1.26323 -0.00748 +C 4.24832 1.73968 -0.00791 +C 4.58803 3.20557 -0.02103 +C 5.40079 3.61007 1.21443 +N 5.75542 5.02758 1.17159 +H 1.59011 -1.65197 1.17685 +H 0.90816 -0.02044 1.27005 +H 2.40997 -0.40504 2.13196 +H 2.06621 -0.41634 -0.91806 +H 3.55491 -0.81514 -0.06393 +H 2.15465 1.95747 -0.01479 +H 5.08775 1.04712 -0.01463 +H 3.67647 3.81375 -0.07779 +H 5.16537 3.41381 -0.93044 +H 6.31918 3.01453 1.27670 +H 4.82141 3.41732 2.12457 +H 6.33393 5.21116 0.35286 +H 6.32859 5.25446 1.98316 + +20 +-1921.33 +C 2.36063 -0.69618 1.44439 +C 2.59916 -0.16883 0.03868 +C 3.18210 1.21548 0.05977 +C 4.48539 1.55808 -0.01190 +C 5.61937 0.56826 -0.09936 +C 4.90023 3.00999 -0.02947 +N 5.72652 3.33520 1.12287 +H 1.91283 -1.69355 1.40310 +H 1.68241 -0.04286 2.00339 +H 3.30008 -0.77045 2.00265 +H 1.64587 -0.13425 -0.50283 +H 3.23081 -0.86620 -0.52043 +H 2.43863 2.00910 0.13111 +H 5.28772 -0.47253 -0.08896 +H 6.30190 0.68783 0.74869 +H 6.18512 0.72442 -1.02368 +H 4.02738 3.67358 -0.03693 +H 5.46000 3.21461 -0.94898 +H 5.17956 3.18042 1.96842 +H 5.94634 4.32843 1.10403 + +16 +-1661.78 +C 1.82091 -0.31590 1.48640 +C 2.26593 0.09437 0.09187 +C 2.97944 1.41700 0.10915 +C 4.30674 1.63646 0.00000 +C 5.34144 0.55050 -0.10117 +C 4.77607 2.96181 0.00000 +N 5.16029 4.04680 0.00000 +H 1.27613 -1.26387 1.44483 +H 1.15876 0.43538 1.92892 +H 2.68047 -0.44826 2.15127 +H 1.38604 0.18687 -0.55734 +H 2.88017 -0.69721 -0.34879 +H 2.31477 2.27800 0.20048 +H 4.95619 -0.43744 0.16437 +H 6.17556 0.75201 0.58126 +H 5.73920 0.49959 -1.12046 + +20 +-1921.19 +C 1.75960 -0.64008 -1.03059 +C 2.79614 -0.29342 0.02710 +C 3.00766 1.19085 0.11796 +C 4.19073 1.79003 -0.10648 +C 4.50437 3.25998 -0.04572 +C 3.32796 4.18759 0.26335 +N 5.55952 3.45106 0.94854 +H 1.61020 -1.72370 -1.07293 +H 2.07868 -0.30284 -2.02260 +H 0.79349 -0.17492 -0.80680 +H 3.73344 -0.81319 -0.20291 +H 2.45756 -0.66063 1.00264 +H 2.13634 1.77813 0.39448 +H 5.04231 1.16553 -0.37677 +H 4.90892 3.54644 -1.02400 +H 2.89009 3.98040 1.24666 +H 2.53915 4.08318 -0.49001 +H 3.64713 5.23620 0.25641 +H 5.18615 3.22136 1.86901 +H 5.80876 4.43762 0.98851 + +16 +-1658.24 +C 1.78632 -0.67806 -1.02110 +C 2.87511 -0.26519 -0.04298 +C 2.97638 1.22999 0.06502 +C 4.07724 1.92971 -0.25654 +C 4.19389 3.42570 -0.14728 +C 4.51778 4.02090 -1.45218 +N 4.78236 4.50248 -2.47637 +H 1.72373 -1.76948 -1.07834 +H 1.99301 -0.29733 -2.02707 +H 0.80722 -0.29996 -0.70782 +H 3.82918 -0.70214 -0.36009 +H 2.64933 -0.67485 0.94811 +H 2.09100 1.74611 0.43293 +H 4.96002 1.40232 -0.61659 +H 4.98440 3.66396 0.57320 +H 3.26650 3.86495 0.23767 + +20 +-1919.48 +C 0.82371 -0.18903 0.07308 +C 2.32052 0.09663 0.01381 +C 2.74274 1.55281 -0.06048 +C 1.89031 2.59092 -0.11198 +C 4.24306 1.79889 -0.03349 +C 4.95069 1.33697 -1.31489 +N 6.37329 1.67668 -1.28541 +H 0.65184 -1.26920 0.12506 +H 0.31078 0.18549 -0.81891 +H 0.36582 0.26433 0.95813 +H 2.72327 -0.43130 -0.85823 +H 2.78463 -0.35164 0.90106 +H 0.81268 2.46416 -0.11648 +H 2.24798 3.61665 -0.14762 +H 4.67206 1.28683 0.83741 +H 4.44238 2.86823 0.11894 +H 4.48901 1.80237 -2.19329 +H 4.86065 0.25176 -1.42999 +H 6.47858 2.69002 -1.24667 +H 6.80495 1.38072 -2.16023 + +20 +-1919.54 +C 2.54329 -0.28351 -1.63890 +C 2.42769 0.18151 -0.19401 +C 2.85694 1.62738 -0.01751 +C 1.91894 2.59361 0.01174 +C 4.35225 1.87198 0.11572 +C 4.80128 3.33748 0.07209 +N 4.82550 1.26888 1.36360 +H 2.21756 -1.32576 -1.72575 +H 3.57481 -0.22346 -2.00225 +H 1.91240 0.32113 -2.30020 +H 3.01964 -0.47616 0.45162 +H 1.38758 0.05350 0.13105 +H 0.86432 2.35428 -0.09305 +H 2.15973 3.64281 0.13673 +H 4.85187 1.36166 -0.71638 +H 4.40173 3.91489 0.91340 +H 4.47938 3.81795 -0.85803 +H 5.89404 3.40922 0.11375 +H 4.37870 1.74765 2.14477 +H 5.82400 1.43992 1.46407 + +16 +-1657.63 +C 2.54608 -0.21817 -1.61818 +C 2.38172 0.24388 -0.17676 +C 2.92947 1.63604 0.06851 +C 2.11186 2.64172 0.43016 +C 4.41983 1.85717 -0.10788 +C 5.21465 1.02906 0.81334 +N 5.85480 0.37271 1.52670 +H 2.06517 -1.19200 -1.75682 +H 3.60135 -0.33039 -1.88633 +H 2.08658 0.48899 -2.31657 +H 2.86983 -0.47074 0.49588 +H 1.31362 0.20816 0.07316 +H 1.04346 2.48893 0.55861 +H 2.48114 3.64695 0.61316 +H 4.67347 2.91134 0.05940 +H 4.70159 1.64003 -1.14417 + +16 +-1662.1 +C 2.17493 -0.54749 1.42606 +C 2.31704 0.03256 0.02585 +C 2.90021 1.42585 0.04497 +C 2.16717 2.55995 0.03290 +C 0.67677 2.68093 0.05371 +C 4.32891 1.53698 0.03918 +N 5.48608 1.62313 0.03510 +H 1.75511 -1.55733 1.37447 +H 1.50782 0.06391 2.04294 +H 3.14428 -0.61184 1.93159 +H 1.34288 0.01907 -0.47504 +H 2.95806 -0.62600 -0.57427 +H 2.68884 3.51878 0.02283 +H 0.16481 1.72869 0.20865 +H 0.32627 3.11265 -0.88856 +H 0.37670 3.34928 0.86718 + +17 +-1782.01 +C 0.95269 -0.03688 -0.12124 +C 2.47138 0.01296 0.01011 +C 3.12020 -1.22461 -0.55357 +C 4.09863 -0.92233 -1.41750 +C 4.25956 0.55562 -1.58203 +C 3.12914 1.13913 -0.76890 +C 2.74332 2.42134 -0.81634 +H 0.48866 0.83669 0.35058 +H 0.54753 -0.92837 0.37227 +H 0.63427 -0.06139 -1.16991 +H 2.74604 0.09286 1.06937 +H 2.84047 -2.22752 -0.26720 +H 4.71181 -1.64863 -1.93079 +H 5.22992 0.87056 -1.18544 +H 4.18123 0.83561 -2.63560 +H 3.26377 3.14038 -1.44013 +H 1.89887 2.78366 -0.23682 + +19 +-1919. +C 1.86893 0.13665 -0.71570 +C 1.82011 -0.13199 0.75944 +C 0.53324 0.00642 -0.02155 +C -0.34365 1.21735 0.19533 +C -1.75041 0.72695 -0.15214 +C -1.71717 -0.75373 0.20743 +C -0.33568 -1.20156 -0.26876 +H 2.19366 1.11954 -1.03968 +H 2.19591 -0.66790 -1.36488 +H 2.11493 -1.11642 1.10562 +H 2.10851 0.67027 1.43014 +H -0.30365 1.53023 1.24506 +H -0.05767 2.06708 -0.43289 +H -2.52657 1.27547 0.38859 +H -1.93336 0.84432 -1.22712 +H -2.52469 -1.32185 -0.26305 +H -1.79728 -0.87518 1.29460 +H -0.36323 -1.42794 -1.34087 +H 0.00078 -2.09381 0.26770