70500280 -OEChem-04192421133D 46 48 0 1 0 0 0 0 0999 V2000 -2.1603 0.5874 -0.3836 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0141 0.9714 2.6932 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1580 1.7514 -1.9917 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2805 0.5034 -0.2419 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6849 0.8224 -1.9434 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8758 0.1984 1.5642 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1724 0.3679 0.7558 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6986 0.7847 -1.5411 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0441 0.3540 0.5131 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1858 1.4193 1.6231 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9051 2.5455 0.9123 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8565 1.7791 0.0115 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1902 -1.0924 1.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0014 -2.0916 -0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2842 2.5577 -1.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5376 0.4229 0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1807 -3.5305 0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4209 0.7441 -1.5829 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3939 0.6236 -0.7854 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9588 -4.5323 -0.7822 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7581 0.5903 -0.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1032 -5.9653 -0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2196 0.1884 1.7024 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2368 1.7441 2.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4410 3.2277 1.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1887 3.1237 0.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7417 1.4492 0.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4658 -1.3037 1.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1921 -1.2437 1.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -2.0100 -0.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7200 -1.8933 -0.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4213 2.8058 -1.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8060 3.4782 -0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1893 -3.6579 0.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4720 -3.7336 1.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0982 1.7055 3.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4221 0.8519 -2.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6806 -4.3502 -1.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0425 -4.3986 -1.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4145 2.2738 -2.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3711 -6.1894 0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1046 -6.1428 0.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9419 -6.6646 -1.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5869 0.0129 2.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3921 0.9510 -2.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6844 0.7561 -1.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 10 1 0 0 0 0 2 36 1 0 0 0 0 3 15 1 0 0 0 0 3 40 1 0 0 0 0 4 9 1 0 0 0 0 4 16 1 0 0 0 0 4 18 1 0 0 0 0 5 18 2 0 0 0 0 5 19 1 0 0 0 0 6 16 2 0 0 0 0 6 23 1 0 0 0 0 7 21 1 0 0 0 0 7 23 2 0 0 0 0 8 21 1 0 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 15 1 0 0 0 0 12 27 1 0 0 0 0 13 14 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 17 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 37 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 M END > 70500280 > 0.8 > 1 63 7 10 42 51 57 9 15 48 32 16 28 41 46 13 53 43 60 33 19 59 62 26 56 58 40 52 38 44 29 5 35 20 54 65 64 31 3 50 61 21 37 30 6 25 24 36 14 23 2 39 49 12 27 18 4 55 8 45 22 17 47 11 34 > 23 1 -0.56 10 0.28 12 0.28 15 0.28 16 0.11 18 0.04 19 0.23 2 -0.68 21 0.41 23 0.47 3 -0.68 36 0.4 37 0.15 4 0.05 40 0.4 44 0.15 45 0.4 46 0.4 5 -0.57 6 -0.57 7 -0.62 8 -0.9 9 0.54 > 7 > 15 1 1 acceptor 1 2 acceptor 1 2 donor 1 22 hydrophobe 1 3 acceptor 1 3 donor 1 8 cation 1 8 donor 3 4 5 18 cation 3 4 6 16 cation 3 6 7 23 cation 4 13 14 17 20 hydrophobe 5 1 9 10 11 12 rings 5 4 5 16 18 19 rings 6 6 7 16 19 21 23 rings > 23 > 3 > 0 > 0 > 0 > 0 > 1 > 3 > 0433BFB800000001 > 47.3915 > 76.729 > 121448 382 18201715133164186313 12500047 106 18410575080948464348 12553582 1 17832993024053317370 12788726 201 18116710914126467979 133893 2 17761782762743011747 13583140 156 17917419970001483240 13681431 1 7924187362561314771 13931106 250 18338515356269290315 15852999 172 18343021051719174486 16752209 62 18335974367707217851 18915476 22 18048609118765756793 20600515 1 17697623312951958763 20602899 9 18413106139192811607 21421861 104 16757487141105090659 21452121 199 17471280129537368238 22112679 90 17760115164006602995 23419403 2 17199927167231359561 23559900 14 18272376361163824396 23598288 3 18114749333911200730 298252 57 17968925414830047257 4017518 198 18196073462321391218 5845 1 12685671008476243503 59554788 248 18042705947894009185 81228 2 18057625345562004907 84936 31 17762872404367324679 > 430.82 6.19 5.28 1.95 6.45 12.63 -0.27 -3.68 1.73 -7.44 1.08 -0.03 -1.18 0.13 > 908.656 > 239.5 > 2 5 10 $$$$