21721973 -OEChem-10181901563D 61 64 0 1 0 0 0 0 0999 V2000 1.7624 -1.5140 0.8218 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7838 -1.4277 -0.0073 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1570 1.0126 -0.2882 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2259 -3.7663 -0.6854 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6923 0.8031 1.0865 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1764 -3.7416 0.5422 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2557 -0.1243 -1.8554 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9738 2.1716 1.7018 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9363 0.1430 0.2312 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9051 4.4984 -0.4004 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4490 4.0382 -0.8476 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2723 -3.2224 -0.1316 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3920 -1.3887 -0.3264 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7629 -2.7014 0.1409 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7450 -0.1882 0.3643 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2360 -2.6291 0.0648 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2195 -0.2672 0.3031 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5821 -3.8835 0.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4843 1.3115 0.6944 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6027 -0.7489 -0.8622 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2277 2.1207 0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6381 0.4839 0.6521 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3764 2.6568 0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0244 -0.8762 -0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8692 1.0048 0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6710 3.2979 -0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9749 2.3486 -0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8536 3.1805 -0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2846 2.8712 -0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1743 0.6343 -0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4013 1.9046 -0.5246 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2496 -0.3778 -0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3779 -0.1919 0.6504 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1373 -1.5196 -0.9419 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3937 -1.1477 0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1530 -2.4754 -0.9362 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2812 -2.2896 -0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2650 -1.3121 -1.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0882 -2.9165 1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 -0.1837 1.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8975 -2.5138 -0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8867 -0.1542 -0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8349 -4.0079 1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8822 -4.7796 0.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -3.5917 -1.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2190 -4.5480 0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5739 -0.5607 0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 3.2975 0.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1331 -0.4411 0.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6770 -0.3339 -1.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3197 -1.9284 -0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9452 3.4928 -1.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7313 4.1813 0.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6608 3.1051 -0.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3767 2.2631 -0.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8054 4.7484 -0.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4816 0.6891 1.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2655 -1.6786 -1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2696 -0.9981 1.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0537 -3.3604 -1.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0292 -3.9440 -0.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 13 1 0 0 0 0 2 20 1 0 0 0 0 3 15 1 0 0 0 0 3 21 1 0 0 0 0 4 14 1 0 0 0 0 4 45 1 0 0 0 0 5 17 1 0 0 0 0 5 19 1 0 0 0 0 6 18 1 0 0 0 0 6 46 1 0 0 0 0 7 20 2 0 0 0 0 8 21 2 0 0 0 0 9 25 1 0 0 0 0 9 30 1 0 0 0 0 10 28 1 0 0 0 0 10 56 1 0 0 0 0 11 29 2 0 0 0 0 12 37 1 0 0 0 0 12 61 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 22 1 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 21 26 1 0 0 0 0 22 25 2 0 0 0 0 22 47 1 0 0 0 0 23 28 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 27 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 31 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 55 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 33 57 1 0 0 0 0 34 36 2 0 0 0 0 34 58 1 0 0 0 0 35 37 2 0 0 0 0 35 59 1 0 0 0 0 36 37 1 0 0 0 0 36 60 1 0 0 0 0 M END > 21721973 > 1 > 1 7 17 13 14 18 10 11 15 22 8 9 4 26 21 23 16 12 6 2 25 3 5 24 20 19 > 48 1 -0.56 10 -0.53 11 -0.57 12 -0.53 13 0.28 14 0.28 15 0.28 16 0.28 17 0.56 18 0.28 19 0.08 2 -0.43 20 0.66 21 0.66 22 -0.15 23 -0.15 24 0.06 25 0.08 26 0.06 27 0.09 28 0.08 29 0.47 3 -0.43 30 0.05 31 -0.14 32 0.03 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.08 4 -0.68 45 0.4 46 0.4 47 0.15 48 0.15 5 -0.36 55 0.15 56 0.45 57 0.15 58 0.15 59 0.15 6 -0.68 60 0.15 61 0.45 7 -0.57 8 -0.57 9 -0.16 > 9.2 > 16 1 1 acceptor 1 10 donor 1 11 acceptor 1 12 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 1 13 14 15 16 17 rings 6 19 22 23 25 27 28 rings 6 32 33 34 35 36 37 rings 6 9 25 27 29 30 31 rings > 37 > 5 > 0 > 0 > 0 > 0 > 1 > 21 > 014B737500000001 > 111.1942 > 81.288 > 10462674 296 17984967440014827407 11227688 84 18341313553818254645 11497681 19 18341332283669354973 117089 54 18411425020764875607 11963148 33 18336815498482323699 1361 2 18337109089339626161 13631057 29 18411700950294735281 13673619 4 18131069342126596281 13690498 29 18333445431482605261 13692114 37 18339637949658600330 14347332 77 18409445860995205961 14394314 77 18410580553132412385 15064986 96 17846510227712388127 15082195 135 17967828166787141276 15320467 1 18410571795304589107 15347590 135 17987787643994495032 15361156 5 18115037324875895833 15538507 32 18338521966508763348 17492 89 18338231553182707560 18608769 82 18412823569236921266 18681886 176 18408600345565484792 20028762 73 18343584032244366574 21197605 99 18341611551165010566 22149856 69 18342464763814346417 23516275 137 17129613325067545287 23522609 53 18126597658881893601 23559900 14 18194953055223695480 23569917 315 18267871584848361870 25269216 80 16660362594015266423 3737641 26 18412258429066281467 439807 62 18409449146618794135 4461854 278 17917438682969504671 44880168 125 17060335176297283455 484989 97 18412265043215716664 5309563 4 18410570696077031411 6700243 42 17913519889597686964 6898599 12 17973160626315072037 > 691.01 20.26 5.42 0.99 10.53 0.7 0.04 -14.53 4.03 0.84 0.4 -0.51 0.04 0.63 > 1500.232 > 372 > 2 5 10 $$$$