20485772 -OEChem-03282404493D 34 35 0 1 0 0 0 0 0999 V2000 0.8117 2.6519 0.8658 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.2564 -0.3106 -0.0729 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7039 1.0973 -0.9352 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4407 0.1913 0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9411 0.3080 -0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6365 -1.3392 0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1202 -1.0738 0.5573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 0.7212 -0.8442 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0887 0.3338 -0.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2551 1.1479 0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6109 -0.8763 -1.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5339 -0.4583 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0562 0.7519 0.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7002 -1.2725 -0.7786 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9354 -0.8827 0.2712 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2422 -1.0670 1.7713 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9763 0.0771 -0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 0.5865 1.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1740 0.3107 -1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4737 1.1333 0.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 -1.8957 0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5026 -1.8272 -0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3316 -1.0246 1.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8420 -1.7412 0.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7803 0.3239 -1.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6098 1.8061 -0.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2420 -1.5204 -1.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7026 1.3891 1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0565 -2.2177 -1.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1178 -1.8466 -0.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2437 -0.1097 2.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2244 -1.5278 1.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4952 -1.7154 2.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9065 0.3186 -0.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 17 1 0 0 0 0 2 34 1 0 0 0 0 3 17 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 11 27 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 M END > 20485772 > 0.6 > 1 82 72 38 75 50 57 89 64 69 67 91 17 93 46 79 54 29 62 85 80 58 68 65 49 77 71 48 66 59 33 92 70 35 73 61 53 40 94 74 81 44 19 21 86 42 47 90 26 63 78 84 18 36 43 55 23 3 31 83 7 56 30 88 11 51 34 39 32 8 6 25 12 10 24 27 45 87 15 37 22 16 28 76 13 4 5 9 52 41 14 2 60 20 > 16 1 -0.18 10 0.18 11 -0.15 12 -0.14 13 -0.15 14 -0.15 15 0.2 17 0.66 2 -0.65 27 0.15 28 0.15 29 0.15 3 -0.57 34 0.5 8 0.14 9 -0.14 > 4.8 > 6 1 16 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 17 anion 4 4 5 6 7 rings 6 9 10 11 12 13 14 rings > 17 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0138968C00000001 > 44.4749 > 30.505 > 10130415 120 18412829113886661124 10465860 250 18410290302735799168 10922049 32 9943805599448403756 11132069 177 17775568636995191334 11401426 45 17846777403851023693 11796584 16 17748827427354457434 12119455 92 16487252158247555582 12236239 1 18333733512055349564 12251169 10 17917990594739624034 12403259 226 18268702982582535029 12403260 363 18201153347547874357 124424 183 18335138704647136375 12507557 5 18130508630014309083 12507560 18 18260266343351094323 12670546 56 17748818605507253845 13134695 92 18341609364578374564 13140716 1 17916024757621442363 13583140 156 18263928906851427619 13675066 3 18334293197348406982 13862211 1 18201432579918706047 14115302 16 17894919558901255934 14251731 8 17967811622061192846 14252887 29 18131079212409698782 15209294 21 16558486187795425419 15342168 16 13901038146944430306 15375462 189 18410574024539438482 16945 1 17988659518044075765 17349148 13 17418091052832988463 17834072 14 18340488867792423254 18222031 100 17917997187314197356 19026448 4 17458347493319452581 192875 21 17489591194607840913 19784866 240 17603869945464540162 200 152 18409444769856942630 20600515 1 17560813164130019392 20645477 70 18409165476929847070 21250096 35 18410854352380047034 21267235 1 18412832357024981990 21618674 57 18187086144068278281 22854114 59 15769775745489468370 23175994 123 18411141328914704965 23402539 116 17846489314376939389 23559900 14 17822292447815396220 26918003 58 18186518804721668266 2748010 2 17771649865678958749 34934 24 18129093597494477068 4072396 5 18201434740303002031 42 15 18187083953392396390 465052 167 18412269466494415926 4990 188 14417852535933230194 5374978 207 18271800221043837104 633830 44 13334742365921508663 69474 34 17774709948879830192 7495541 125 18337677537341504211 > 339.98 9.83 1.74 1.1 1.36 0.97 0.21 -2.61 1.04 0.53 0.36 -0.54 -0.13 0.24 > 702.102 > 196.7 > 2 5 10 $$$$