127153 -OEChem-05102423033D 47 49 0 1 0 0 0 0 0999 V2000 2.0159 -2.8737 -0.5857 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3241 0.0052 0.6484 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0923 2.4563 0.1437 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9809 0.3090 0.1575 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4360 1.5889 0.8768 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0688 -0.9573 0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0041 1.7930 0.5433 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -0.6356 -0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7809 0.6906 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8515 -1.1883 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2159 1.1442 0.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0756 1.1026 -0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8411 2.8839 0.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3353 -1.5575 -0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2396 -1.5228 0.5282 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2785 1.4969 -1.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0535 0.1993 -0.5338 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6523 -1.1410 -0.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8024 -2.7743 -0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1839 2.6936 -1.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1645 -3.7129 0.5574 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9666 0.5038 -0.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5357 1.4892 1.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9679 2.4923 0.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3799 -1.7403 -0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1096 -1.3512 1.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8483 -1.1338 -1.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2521 -2.0654 0.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2180 0.9774 0.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8945 2.0133 1.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6744 3.9226 0.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9032 3.0528 0.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2072 -1.6655 1.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9727 -0.7402 0.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3112 1.7864 -1.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6738 0.6765 -1.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0739 0.5082 -0.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3934 -1.8721 -1.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8895 -2.6452 -1.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1616 -3.6408 0.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7984 -2.9962 0.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2059 2.4876 -0.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8198 3.5783 -0.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2190 2.9316 -2.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5307 -3.3658 1.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2110 -3.7420 0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8552 -4.7248 0.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 21 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 3 32 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 13 2 0 0 0 0 8 9 1 0 0 0 0 8 14 2 0 0 0 0 9 12 2 0 0 0 0 10 15 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 16 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 17 1 0 0 0 0 13 31 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 20 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 18 2 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 M END > 127153 > 0.8 > 2 14 4 11 13 3 9 8 10 1 12 5 6 7 > 20 1 -0.36 10 0.27 11 0.27 12 -0.15 13 -0.3 14 0.08 17 -0.15 18 -0.15 2 -0.81 21 0.28 3 0.03 31 0.15 32 0.27 37 0.15 38 0.15 4 0.27 5 0.18 6 0.14 7 -0.18 8 -0.14 > 6.6 > 9 1 1 acceptor 1 19 hydrophobe 1 2 cation 1 20 hydrophobe 1 3 cation 1 3 donor 5 3 7 9 12 13 rings 6 4 5 6 7 8 9 rings 6 8 9 12 14 17 18 rings > 21 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0001F0B100000002 > 60.4116 > 45.887 > 10074138 170 16972484506665036632 10366900 7 18188782763202958443 10608611 8 18408884057486920249 10967382 1 18197785594786708432 1100329 8 17330556441197136976 116883 192 17622727514266957446 12403259 226 18410290358539076225 12553582 1 17909281182288915770 13004483 165 17614826428079307122 13140716 1 18342456993621966904 13583140 156 18413103957555154237 14178342 30 18271522005625616096 14223421 5 18410011074274793631 14790565 3 13868140080104521947 15196674 1 18341337759752475488 16945 1 18341058415295912536 18186145 218 18412549798967588929 19433438 38 18334858333213348177 19591789 44 18269278022304496074 20028762 73 17987239005041161686 20645477 70 18131634460858894245 20681677 76 18410570687070216197 21267235 1 18199483197574440014 221490 88 18411707603162205370 22393880 68 18411423890755460262 23184049 29 17690849956526944762 2334 1 18053950825215357152 23557571 272 17895469345412814013 23559900 14 18268142059579344994 23598288 3 17274840021263297721 2748010 2 18196383734794377920 2871803 45 18338232790576712243 33824 294 18268713994409138298 34934 24 18268986497378430982 350125 39 18196094562925120776 5104073 3 18342741831489551032 58051976 100 18413111654347596743 621550 34 18194678400823375009 6913067 236 18051394460643861225 7399639 24 18194108849352388361 9709674 26 18336834198801098235 > 416.34 8.61 3.94 0.93 6.63 1.59 -0.11 1.59 -1.8 0.1 0.02 0.37 -0.28 1.27 > 883.964 > 234.9 > 2 5 10 $$$$