11833620 -OEChem-12282219323D 55 56 0 1 0 0 0 0 0999 V2000 -4.6394 1.5971 0.3161 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8927 -0.5620 -0.3025 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6246 -1.1117 -0.7778 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9318 -1.9797 0.2925 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5506 0.2202 -1.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6838 0.2778 0.8862 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8772 0.7834 -0.8377 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0267 0.8400 1.3658 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4119 -2.5410 -0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8260 -3.1487 0.7284 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5535 1.6545 -1.8876 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8380 1.7687 2.5575 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5534 -1.5546 -0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7755 1.2315 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6481 0.2570 -0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7943 -0.7338 -1.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3390 -1.4877 0.9692 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8487 0.1780 -1.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3932 -0.5758 1.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2655 2.6966 -0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8122 0.9617 -1.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6026 1.2288 1.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9605 -0.2967 -1.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8082 -1.7304 -1.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6961 -1.3897 1.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7475 -0.4170 -2.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8971 1.0417 -1.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9916 1.0987 0.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2750 -0.2909 1.7254 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5616 -0.0303 -0.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7042 0.0272 1.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7034 -3.4187 0.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2985 -2.9210 -1.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7606 -2.7987 1.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3205 -3.7655 1.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0767 -3.7917 -0.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9247 2.5120 -2.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7720 1.0854 -2.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4920 2.0623 -1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8025 2.1770 2.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3826 1.2446 3.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2076 2.6248 2.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1837 -0.7920 -2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1461 -2.1304 1.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0257 0.8132 -2.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9820 -0.5559 1.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5354 2.9463 0.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7802 2.8521 -1.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0897 3.4160 -0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2121 -0.0566 -1.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6557 1.6595 -1.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3679 1.0721 -2.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0698 0.2536 1.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9763 1.4812 2.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4110 1.9693 1.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 25 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 11 1 0 0 0 0 7 30 1 0 0 0 0 8 12 1 0 0 0 0 8 31 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 17 19 2 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 M END > 11833620 > 0.8 > 1 18 10 20 11 23 25 19 16 15 9 5 24 14 21 13 8 6 17 4 7 12 2 22 3 > 19 1 -0.56 13 -0.14 14 0.14 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.81 3 0.27 43 0.15 44 0.15 45 0.15 46 0.15 5 0.27 6 0.27 7 0.28 8 0.28 9 0.14 > 6.2 > 6 1 1 acceptor 1 10 hydrophobe 1 2 cation 4 14 20 21 22 hydrophobe 6 1 2 5 6 7 8 rings 6 13 15 16 17 18 19 rings > 22 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 00B4911400000001 > 58.6357 > 30.446 > 10319926 262 15864638254359229507 10498660 4 18341895198940901198 10670039 82 17917435298165191080 10928967 22 7997972362270640552 11089746 13 18342167900043172836 11796584 16 7924542587012048912 12107183 9 18188472602888810026 12390115 104 18263938772702861030 12403259 118 17240490212685235879 12633257 1 18260537966253290496 12892183 10 16515684407691939587 13103583 49 14129059201143243213 13583140 156 16950566605553468793 13590594 115 17476651879652924210 13965767 371 17894906291831882766 13994607 96 18201727275469340051 14123255 352 18409728477963478734 1420 369 8430598314921415336 14251764 38 17914611902782139272 14576447 43 11239725210261198838 14739800 52 17916565627744088250 14848178 5 11023836041701561964 14848178 96 18413671322682305128 14950920 106 14996288062512385564 15163728 17 17917443028853025558 15183329 4 18343027662539155822 15188451 53 14346087459802702089 15209294 21 18041837428292538894 17780758 139 13551182294985013269 17834072 32 18410011069853167398 193927 3 10087642610844756622 19784866 140 11887954358620754359 20693207 138 13542163001630043287 21033648 29 17604155818155089135 21033650 10 16056603114697688963 21315763 76 18341040874190922832 21401589 2 18409454708459044259 21713013 43 14045731626153633655 21864079 5 18127703642607789145 22182937 141 18339652251186941907 22393880 68 14908178616594714100 22950370 63 10519695739766550207 235170 7 15051730876345271089 23559900 14 18271536342727895606 2838139 119 17704073980126068008 312425 54 14345792742867337016 312425 83 16701474342114320733 314194 84 8646477518898703230 3472631 163 18342172267629358901 34797466 226 15194982991122498873 351380 3 8358258167727736080 4259306 186 10519988170835275218 465052 167 9367050221120574317 474 4 18340483370451016783 5104073 3 17750503148348497410 5924683 9 15864363479921806643 59682541 52 16701740445508334164 6328613 192 18337963410935101132 633830 44 17985560965808097403 7808743 9 18410576231709477962 7970288 3 9655280558570737885 9981440 41 18410852200275300402 > 441.9 13.84 2.83 1.77 2.09 1.14 -0.45 -11.89 1.07 -0.37 -0.48 -1.78 -0.88 -0.13 > 895.792 > 260.2 > 2 5 10 $$$$