44296390 -OEChem-03282420033D 36 37 0 1 0 0 0 0 0999 V2000 -3.3065 -0.8073 2.4637 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.0049 -1.3337 -0.2408 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0643 2.8518 -0.5489 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6595 2.2440 0.9970 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0580 0.1459 0.0045 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7004 -0.4058 0.0993 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6166 -1.7681 -0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7156 0.5806 -0.5257 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6499 -2.7424 -0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0416 -2.1200 -0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0478 -0.7499 0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7244 0.0980 -0.4362 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8875 1.9654 0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3130 -0.1168 0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4562 -0.1295 -1.6018 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6334 -0.5590 0.8908 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7767 -0.5717 -1.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3653 -0.7864 -0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1391 4.2051 -0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4654 -0.5433 1.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7823 -1.6496 -1.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6256 -2.2187 -0.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9867 0.7014 -1.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6429 -3.6717 -0.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3855 -3.0043 0.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7539 -2.7841 0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3762 -2.0196 -1.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1126 1.0445 0.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8606 -0.8543 1.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0417 -0.3022 0.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7464 0.0673 1.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0110 0.0330 -2.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3323 -0.7438 -2.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5615 4.8030 -0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1487 4.6000 -0.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1490 4.2633 0.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 18 1 0 0 0 0 3 13 1 0 0 0 0 3 19 1 0 0 0 0 4 13 2 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 28 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 14 31 1 0 0 0 0 15 17 2 0 0 0 0 15 32 1 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 M END > 44296390 > 0.8 > 1 20 24 31 11 34 10 35 29 5 15 8 17 32 19 33 22 4 27 6 25 7 21 23 12 30 28 3 26 13 18 16 14 2 9 > 20 1 -0.18 11 0.27 12 -0.14 13 0.66 14 -0.15 15 -0.15 16 0.18 17 -0.15 18 0.18 19 0.28 2 -0.18 28 0.36 3 -0.43 31 0.15 32 0.15 33 0.15 4 -0.57 5 -0.9 6 0.27 8 0.2 > 5.2 > 5 1 4 acceptor 1 5 cation 1 5 donor 6 12 14 15 16 17 18 rings 6 5 6 7 9 10 11 rings > 19 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 02A3E8C600000001 > 33.8228 > 25.371 > 11578080 2 17200475642596919545 11582403 64 15951812166226689693 11640471 11 17415572166399721241 12202030 40 17677063446181872763 12236239 1 17632578279168460967 12363563 72 18335140860420532330 12553582 1 18339374001883729150 12788726 201 17974842865750616505 13134695 92 18408602599521150605 13140716 1 18124862715384206994 13533116 47 18267029526122670947 13538477 17 17130427011374973503 13544653 18 18334299725635737734 13583140 156 13182439029149827350 13965767 371 17056431841446394371 14790565 3 18122631810455639008 15422964 175 18263376818886485850 15906896 17 17760652460120423517 16945 1 18339087102125596023 1813 80 18201171974562392886 20645477 70 18261949764615587543 20671657 53 18412544310268163079 21041028 32 18411139121528615021 21061003 4 18408890620054348387 21296965 67 18410851023495607918 2255824 54 18196937892374763972 23175994 123 18333734602497040189 23419403 2 16086207581392694368 23526113 38 17967529086243299907 23557571 272 17167855370373186158 23558518 356 17973165020160768242 23559900 14 18265608965393742947 23598291 2 17987821690210266017 2748010 2 17912632520016703966 31174 14 18117291452255302915 3286 77 18261672670742856967 350125 39 17400926791729135348 3729539 64 17610096651569429564 458136 41 17684673294853819805 474 4 17983292913289609657 6443956 14 18408601465792046781 6992083 37 17988646272433545647 7364860 26 18265893751283914525 77492 1 17632580504082605783 81228 2 18046340838672465812 > 378.03 7.41 3.38 1.44 1.81 4.36 -0.5 -6.46 -1.04 -2.43 0.06 1.68 -0.3 0.34 > 768.703 > 221.3 > 2 5 10 $$$$