11724912 -OEChem-12272223093D 45 46 0 1 0 0 0 0 0999 V2000 -2.3365 -0.6714 -1.1560 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4514 0.6735 -1.2751 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2922 0.4819 -0.8524 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3569 -2.1305 0.8286 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6296 2.9017 -0.7239 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3887 2.3560 1.4862 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5936 0.0595 0.4995 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2834 -0.7546 2.5308 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2569 1.7139 1.2800 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6709 -0.1328 -1.5103 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4060 -3.3369 -0.5464 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8460 -0.5798 -0.9472 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8583 -0.8224 0.5672 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3768 1.6963 -0.5982 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5833 1.3511 0.8766 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6381 0.5659 -1.3190 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2603 -0.0159 1.0102 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2849 -0.7031 1.1068 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4837 -1.0735 0.2148 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9252 0.6128 0.6619 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4231 -0.5552 -1.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8138 0.7931 -0.8512 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1817 -2.4294 0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3845 -1.3840 -1.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2155 -0.1094 1.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3510 1.8735 -1.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6218 1.3468 1.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6068 0.7955 -2.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3429 -0.2950 2.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8853 -1.5529 0.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4864 -1.1944 0.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9740 0.6427 0.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0574 -1.5284 -1.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4577 -0.3378 -2.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1380 1.8053 -1.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1648 -2.3764 -0.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3028 -2.8232 1.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4041 -2.1342 0.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5202 3.0818 -1.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9396 3.2085 1.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5483 0.1200 -0.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6367 -0.1071 2.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4427 1.6702 2.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9116 0.2592 -2.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5390 -3.4197 -0.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 19 1 0 0 0 0 2 12 1 0 0 0 0 2 22 1 0 0 0 0 3 16 1 0 0 0 0 3 21 1 0 0 0 0 4 13 1 0 0 0 0 4 38 1 0 0 0 0 5 14 1 0 0 0 0 5 39 1 0 0 0 0 6 15 1 0 0 0 0 6 40 1 0 0 0 0 7 17 1 0 0 0 0 7 41 1 0 0 0 0 8 18 1 0 0 0 0 8 42 1 0 0 0 0 9 20 1 0 0 0 0 9 43 1 0 0 0 0 10 22 1 0 0 0 0 10 44 1 0 0 0 0 11 23 1 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 12 24 1 0 0 0 0 13 18 1 0 0 0 0 13 25 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 15 17 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 19 1 0 0 0 0 17 29 1 0 0 0 0 18 20 1 0 0 0 0 18 30 1 0 0 0 0 19 23 1 0 0 0 0 19 31 1 0 0 0 0 20 22 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 M END > 11724912 > 0.8 > 1 20 40 39 8 4 34 35 38 15 26 25 18 23 9 37 19 33 5 31 7 41 10 30 21 29 11 17 36 2 16 6 27 22 32 3 12 24 28 13 14 > 31 1 -0.56 10 -0.68 11 -0.68 12 0.28 13 0.28 14 0.28 15 0.28 16 0.56 17 0.28 18 0.28 19 0.28 2 -0.56 20 0.28 21 0.28 22 0.56 23 0.28 3 -0.56 38 0.4 39 0.4 4 -0.68 40 0.4 41 0.4 42 0.4 43 0.4 44 0.4 45 0.4 5 -0.68 6 -0.68 7 -0.68 8 -0.68 9 -0.68 > 6.4 > 21 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 1 14 15 16 17 19 rings 6 2 12 13 18 20 22 rings > 23 > 10 > 0 > 0 > 0 > 0 > 1 > 1 > 00B2E87000000001 > 63.7538 > 106.713 > 10366900 7 18131629006429795567 11265709 11 18124036982315777631 11552529 35 18272086149184819367 11578080 2 17751622476628960093 12173636 292 18271806770663351843 12553582 1 18260832652317275767 12633257 1 18343866615021329601 12670545 47 18202282519818746473 13032168 30 18043814401327574131 13224815 77 18333728026859899060 13533116 47 18337951182561685899 13583140 156 18266437898123760368 13693222 15 17385442111497430012 13764800 53 17775569710700072297 14081887 123 18341609364820506475 14223421 5 18411132541522276774 14289901 80 17749102288397828380 14341114 328 18334299811703934180 14787075 74 17685494651656822260 15375462 189 17895199960262723711 18186145 218 15841556297157376132 18219364 16 15985109608547036671 18981168 100 16773786004958181648 19862831 5 12751234779186717141 20442098 301 18186802448261185422 20645477 70 15068613899212455962 21503847 285 18202007637996974632 21864079 5 17704064101659446520 23419403 2 17550909979279340087 23493267 7 18130797706793015570 23503958 25 17632578270757777328 23557571 272 18270410510881289367 23559900 14 18271259230525126975 27216 239 17704067400283591137 2838139 119 14907350625042972345 3797600 57 18198344159473226944 392239 28 18048591822468381944 7097593 13 18044362834454987426 90316 7 18259990340580067149 9882013 296 17530969085583443844 > 408.77 8.6 2.55 1.71 3.28 0.48 -0.35 -0.63 -1.8 -2.79 -0.17 1.12 -0.11 -0.74 > 838.604 > 230.1 > 2 5 10 $$$$