31966303 -OEChem-05062403263D 37 39 0 0 0 0 0 0 0999 V2000 -5.8390 3.0626 -0.0249 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7999 4.4040 -0.3008 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4915 -2.6912 -0.0725 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3303 -0.0584 0.0618 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6768 -1.2037 -0.0471 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9836 -0.1944 0.0540 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4417 -2.0727 -0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7421 -1.5710 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2265 -3.4504 -0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8274 -2.4470 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9651 -0.4136 -0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0390 -1.5348 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3119 -4.3265 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6123 -3.8249 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2198 0.4617 0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1507 1.9466 0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2452 -0.5721 0.4743 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5741 0.8196 -0.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0725 2.7228 0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1342 0.5027 0.4841 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4630 1.8944 -0.5683 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1568 2.7352 -0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7431 1.7360 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2956 4.0749 0.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4470 -0.2212 0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7435 -3.9224 -0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8638 -2.1469 0.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1651 0.4010 0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1460 -5.3996 -0.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4564 -4.5085 0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5689 -1.5227 0.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6041 0.9823 -1.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1759 2.3293 1.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1281 0.3652 0.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1481 2.8476 -0.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0867 2.4213 -0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6484 4.8853 0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 22 1 0 0 0 0 2 24 1 0 0 0 0 3 12 2 0 0 0 0 4 15 2 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 13 1 0 0 0 0 9 26 1 0 0 0 0 10 14 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 13 14 2 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 16 1 0 0 0 0 16 19 1 0 0 0 0 16 22 2 0 0 0 0 17 20 1 0 0 0 0 17 31 1 0 0 0 0 18 21 2 0 0 0 0 18 32 1 0 0 0 0 19 24 2 0 0 0 0 19 33 1 0 0 0 0 20 23 2 0 0 0 0 20 34 1 0 0 0 0 21 23 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 24 37 1 0 0 0 0 M END > 31966303 > 0.8 > 1 21 25 24 4 12 23 26 2 3 22 6 18 11 19 5 17 16 9 20 7 10 8 15 13 14 > 37 1 -0.18 10 -0.15 11 0.09 12 0.54 13 -0.15 14 -0.15 15 0.72 16 -0.09 17 -0.15 18 -0.15 19 -0.15 2 -0.08 20 -0.15 21 -0.15 22 -0.11 23 0.18 24 -0.11 25 0.37 26 0.15 27 0.15 28 0.37 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 5 -0.55 6 -0.55 7 0.12 8 0.12 9 -0.15 > 6 > 7 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 5 2 16 19 22 24 rings 6 11 17 18 20 21 23 rings 6 7 8 9 10 13 14 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 01E7C45F00000001 > 72.8882 > 35.525 > 10006869 2 17903626728921587866 10411042 1 17762338011504410998 10483366 6 18267037081185948470 10871710 139 17908420599913388639 10937287 8 18266738163355433852 11059845 2 17908391970189486680 11211813 163 17757570903761763252 12173636 292 17906730654815293750 12403260 363 18195227031213705378 12769317 202 18412537700039239937 12925494 130 18410855418118337049 12978246 48 18410853308381793120 13590594 115 17690291412719495634 138480 1 18194682562287709280 13878862 14 18117821219608374693 13944108 23 18191875526388173972 13965767 371 18041268937609493628 14251764 75 18340781432787026097 14466204 15 18410001127468075194 14468879 13 18188494708525930113 14790565 3 18265901439412771220 15081414 286 18196374723673500366 15082195 135 18268406007295473125 151778 21 18410011065316068232 15320467 1 16681191410636238213 15322535 138 18052242183587423248 15400415 2 18266740358264278349 155225 5 17690281938059342956 16087824 20 17474391270877223425 16760501 71 18339086991285030905 16992727 255 18189916356383003884 1768 85 18337965502256743433 18681886 176 18196927769222178747 18785283 64 18408884001462396066 19930381 70 18410291402516647169 21133410 127 18040434382257006245 21344244 78 17322372818922348131 21860390 5 18128534860212844942 23559900 14 18266173938097535963 245318 6 17824274905967040605 24771293 8 18200008687651735810 474 4 18412543210677589547 5048184 11 18195246839291534280 58902169 19 17698136493462905109 6371009 1 18123725789869008366 653340 110 17404013125301141288 6700243 42 16250020743934812948 7808743 9 17833550476717430072 9981440 41 18265328593738240291 > 477.93 10.98 6.78 0.69 12.42 0 0 11.08 -0.15 -7.3 0.08 0.08 0.18 0.12 > 1018.937 > 266.4 > 2 5 10 $$$$