54737218 -OEChem-03282418183D 37 40 0 1 0 0 0 0 0999 V2000 1.5978 -2.6029 0.0170 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6342 2.4137 -0.0397 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2554 2.5565 -1.1061 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2316 2.5929 1.0622 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6485 -2.3505 0.0109 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3508 2.4041 -0.0135 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0448 -2.3161 0.0148 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3891 1.1916 -0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5579 0.0495 0.3482 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2623 0.7840 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6189 -1.2945 -0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0392 -0.0943 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4548 -2.1832 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1164 -1.4888 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7703 0.4959 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3735 -0.3260 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7784 0.9069 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1514 -1.6969 0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7746 -0.0547 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6601 1.9915 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -1.1925 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9732 -1.1547 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7705 1.3199 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5704 0.0485 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5572 -0.1422 1.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1713 1.6271 0.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3520 1.1877 -1.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5802 -1.1321 -1.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5639 -1.8079 -0.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4259 -3.0728 -0.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6216 -2.5272 1.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7006 0.3984 0.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7345 1.8632 0.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8430 1.1176 -1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8894 2.0553 0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6506 0.1478 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6019 -2.1566 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 21 1 0 0 0 0 2 20 1 0 0 0 0 3 20 1 0 0 0 0 4 20 1 0 0 0 0 5 22 1 0 0 0 0 5 37 1 0 0 0 0 6 23 2 0 0 0 0 7 14 1 0 0 0 0 7 18 2 0 0 0 0 8 19 1 0 0 0 0 8 23 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 24 36 1 0 0 0 0 M END > 54737218 > 0.6 > 1 > 23 1 -0.08 10 0.14 12 -0.14 13 0.14 14 0.17 15 -0.14 18 0.3 19 0.06 2 -0.34 20 1.16 21 -0.01 22 0.12 23 0.62 24 -0.14 3 -0.34 35 0.37 36 0.15 37 0.45 4 -0.34 5 -0.53 6 -0.57 7 -0.57 8 -0.49 > 1.8 > 8 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 donor 5 1 16 18 19 21 rings 6 7 12 14 15 16 18 rings 6 8 19 21 22 23 24 rings 6 9 10 11 12 13 14 rings > 24 > 0 > 1 > 0 > 0 > 0 > 1 > 44 > 0343394200000001 > 62.789 > 40.767 > 10411042 1 17762056540875713978 10498660 4 18410295826074200414 10906281 52 18336846254441624675 10967382 1 18410575097558556298 1100329 8 18410857676684909523 11112241 14 16698624644135335608 11578080 2 17130407198437857282 12236239 1 17988924466609084471 12403259 226 18264765468218653900 12403260 363 18338794516580453402 12788726 201 17846511304625852185 13132413 78 18339926025619418333 13140716 1 18410012160596071394 13583140 156 14620784982009399455 13862211 1 18410851036512859147 14223421 5 18337670798232069598 14787075 74 18337106868978631931 14790565 3 18338803411136125821 15042514 8 17616808834939002946 15196674 1 18410856589979114091 15536298 74 18341613737091964886 1601671 61 18410855503325982017 16945 1 17041479410699796458 17492 89 18410292480569886322 1813 80 17167861984564949005 19591789 44 18410854343531811754 200 152 18131066043765772911 20510252 161 18413106147756385730 20642791 178 17971484141480815789 20715895 44 18117548544866704853 21029758 11 18341609369379081355 21267235 1 18410864243489815091 21279426 13 18410009901706504711 21304253 335 18335989748022008981 21421861 104 18042115466757408210 21792934 111 18339632357262372017 221490 88 18119534477482957547 2334 1 18266741479086179434 23402539 116 18342731901857867599 23559900 14 18412823569358383506 2748010 2 18266741457600748006 2871803 45 18335419032683170558 3004659 81 18333731312757962638 335352 9 18410856516780093135 34797466 226 16128097870303249121 34934 24 18411696629568249839 350125 39 18410293597566415848 3680242 22 18334854970243640426 474 4 17677055771344047796 5104073 3 18409730685571726187 59755656 215 18267027163226058998 9709674 26 18340774728094968574 9981440 41 17185026718590653225 > 454.24 10 3.08 0.67 2.32 0.42 0 -0.14 0.01 -0.94 0.02 0.16 0.13 -0.1 > 1009.474 > 245.7 > 2 5 10 $$$$