46264122 -OEChem-05042413493D 53 56 0 0 0 0 0 0 0999 V2000 -5.1116 -2.0511 2.4225 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7759 2.9163 -0.8777 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6481 3.6042 -0.1908 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3092 -0.2316 -0.9629 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9908 0.9507 -1.1089 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9795 1.2503 -1.7115 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0840 -0.2526 0.7028 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0977 1.8000 1.0352 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6228 0.0569 0.2803 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9632 1.7131 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8336 1.2285 1.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7830 0.2426 0.8089 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3499 1.2327 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3705 0.2280 1.9156 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0643 -0.2546 1.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1768 2.6950 0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0777 0.1167 -0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3628 -0.6542 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6353 -0.2997 -0.6076 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9419 2.4428 0.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3264 -0.4369 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0672 -1.2749 0.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5490 0.6069 -1.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4126 -1.3434 0.6527 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8944 0.5384 -0.7838 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4871 -1.2787 -0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8588 1.1889 -0.4905 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7647 -0.5097 0.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2524 -2.3256 0.7225 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5953 -1.5369 -1.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1257 -3.6309 0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4684 -2.8422 -2.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2336 -3.8891 -1.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9579 1.6595 -0.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0247 -0.1677 2.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2759 -1.0255 2.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3326 -0.9711 1.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6895 -0.4454 1.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1582 -1.7231 -0.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9242 2.8989 0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8310 2.2413 1.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3919 -2.0145 0.7114 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2179 1.3685 -1.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7387 -2.1122 1.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5968 1.2493 -1.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5342 0.1749 1.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8818 -0.8959 1.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2303 0.4816 0.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3057 -1.1665 -0.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7766 -0.7912 -2.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9425 -4.4581 0.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5525 -3.0450 -3.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1348 -4.9054 -1.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 10 1 0 0 0 0 2 16 1 0 0 0 0 3 16 1 0 0 0 0 3 20 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 17 2 0 0 0 0 6 27 2 0 0 0 0 7 12 1 0 0 0 0 7 17 1 0 0 0 0 7 37 1 0 0 0 0 8 11 1 0 0 0 0 8 16 2 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 46 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 34 1 0 0 0 0 14 15 2 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 17 18 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 27 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 21 28 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 23 25 2 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 29 1 0 0 0 0 26 30 2 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 31 2 0 0 0 0 30 32 1 0 0 0 0 30 50 1 0 0 0 0 31 33 1 0 0 0 0 31 51 1 0 0 0 0 32 33 2 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 M END > 46264122 > 1.4 > 1 23 97 59 82 16 70 66 34 28 36 45 57 89 8 94 14 13 85 25 92 87 90 26 11 77 30 27 33 71 91 73 53 54 22 6 100 58 7 99 46 98 76 60 68 35 50 9 15 19 24 96 48 74 79 86 80 69 32 56 88 42 2 21 64 101 41 84 29 55 52 18 17 83 12 31 67 3 4 61 93 63 10 65 51 39 49 81 37 40 47 38 20 78 43 75 44 5 95 62 72 > 46 1 -0.18 10 0.04 11 0.23 12 0.12 13 -0.15 14 -0.15 15 -0.15 16 0.43 17 0.57 18 0.34 19 0.08 2 -0.08 20 0.29 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.12 27 0.57 28 0.14 29 0.18 3 -0.29 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.15 35 0.15 36 0.15 37 0.37 4 -0.36 42 0.15 43 0.15 44 0.15 45 0.15 46 0.37 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.57 7 -0.55 8 -0.57 9 -0.55 > 10 > 10 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 acceptor 1 9 donor 5 2 8 10 11 16 rings 6 10 11 12 13 14 15 rings 6 19 21 22 23 24 25 rings 6 26 29 30 31 32 33 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 02C1EF3A00000001 > 91.6169 > 50.83 > 10391435 84 18202561778502824182 10462385 53 15626224602726107324 10554248 39 16732996310455489726 10577160 183 16081360869849468898 10674148 151 18060137601689945761 11135926 11 16805324374861615370 11273773 118 11746934287239699339 11455722 242 18409728491402593694 11477941 20 17167574969471232941 12013929 27 17024042642595882587 12082328 90 17894916238986819715 12373685 5 18187360992327709066 1361 4 18271526391019996262 13690498 29 18336262436260223767 13782708 43 18201719587229720168 14040221 310 18410289229020193185 14279260 333 18040436577337864235 15183329 4 17167856486912156634 15461852 350 18410299103962377068 15538507 19 18194119844094801983 16989713 51 18273210932468438599 17686467 74 18335983160080565040 20737093 207 17968362499811878322 21133410 32 16226617420120699419 21133665 82 18338515241217601877 21792965 68 8574443005836306515 21795232 338 18343308080774719601 21867018 265 18412548734548591582 335507 130 18335148587240400936 395649 100 18408882940716126806 397830 11 17845923135072361504 4169191 19 9439133021989389640 4339292 15 17917700332054189087 437795 160 18411408528527581858 44280117 145 18412265051325947556 4625314 4 18341334401531298236 4918590 53 17346311609483207944 49967989 163 18187656846222281106 5080951 261 18341623581679253953 54039377 194 18261397789036889315 58902169 19 17894918416608884436 5969126 39 18335704965767258864 70634741 139 18342740697729096843 99344 41 18334577894062643514 999808 66 16559035986743472420 > 656.14 29.96 3.93 1.63 87.19 0.8 -0.26 12.22 4.81 -12.44 0.86 -2.27 0.79 -1.39 > 1384.969 > 368.2 > 2 5 10 $$$$