5614 -OEChem-06191322593D 43 43 0 0 0 0 0 0 0999 V2000 -3.1483 -0.0593 -0.2675 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7863 0.0974 0.9294 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9398 -0.0592 -2.5070 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7975 -2.5427 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8966 2.4789 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0907 -1.1859 0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1590 1.1907 0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8162 -0.0313 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7831 -3.6853 0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3907 -2.6604 -1.3942 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9572 -2.7609 1.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9581 3.6017 -0.5338 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4847 2.9676 1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1081 2.4366 -0.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2512 -1.1967 0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2032 1.2187 0.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9083 0.0250 0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3286 0.0543 0.9329 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3541 0.0473 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6953 0.0747 0.5342 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1233 -0.0110 -1.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2820 -4.6563 0.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0270 -3.6834 -0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3682 -3.6931 1.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6336 -2.4402 -2.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7480 -3.6811 -1.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2437 -2.0014 -1.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3595 -3.7780 0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6123 -2.6192 2.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7973 -2.0792 0.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5264 4.5072 -0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2141 3.9215 0.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4380 3.2863 -1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6902 3.1105 2.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0117 3.9217 1.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1899 2.2384 1.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3993 3.4527 -1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8577 1.9027 -1.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0188 2.0163 -0.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8577 -2.0824 0.6111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7455 2.1467 0.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6080 0.2907 0.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5435 0.0913 2.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 42 1 0 0 0 0 2 20 3 0 0 0 0 3 21 3 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 8 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 16 2 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 2 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 M END > 5614 > 0.6 > 1 3 2 > 19 1 -0.53 15 -0.15 16 -0.15 17 0.03 18 -0.18 19 0.13 2 -0.56 20 0.49 21 0.49 3 -0.56 4 0.14 40 0.15 41 0.15 42 0.45 43 0.15 5 0.14 6 -0.14 7 -0.14 8 0.08 > 3 > 6 1 1 donor 1 2 acceptor 1 3 acceptor 4 4 9 10 11 hydrophobe 4 5 12 13 14 hydrophobe 6 6 7 8 15 16 17 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 000015EE00000001 > 86.525 > 30.446 > 10319926 262 18269249358821190466 10411042 1 18048874388172197787 1100329 8 18337953501891427265 11640471 11 17603598421515331828 11833330 49 18335978782796324776 121448 382 18340195281182381589 12160290 23 18339938046953272371 12173636 292 18193838141420936621 12363563 72 18051408762600730754 12532896 13 18198345052515168568 12553582 1 18122637307670295430 12788726 201 18117859886803092982 13140716 1 18267306623957429827 13681431 1 17692251159114946487 14022347 108 18192158306807913771 14508225 48 18195789980802707965 14790565 3 18338241462248298805 15042514 8 18408044026329288603 15099037 37 18272086149759202170 16752209 62 18336532872406300691 16945 1 18410857663636288939 17539 30 18268976730533025495 1813 80 18053679249774812519 18785283 64 17472436356487876193 19591789 44 18124323700998767563 20510252 161 18343017753226781609 20600515 1 18055364788183513099 20693207 138 17559141859548581902 21041028 32 18193286419044354827 21285901 2 18058746800204265295 21304303 282 18048563011606162364 21524375 3 18120090585299833569 23184049 29 18265898132403887372 2334 1 17978504570531479043 23402539 116 18341319072091229999 23419403 2 17201054131984162617 23526113 38 17560516205943659346 23557571 272 18343585170352320196 23558518 356 18187651262806877434 23559900 14 18129098932308010914 23598288 3 17968676967740074432 2748010 2 18051959605204173553 3091708 16 9346082469658860747 350125 39 17977954484015782115 352729 6 18193270798011032763 458136 41 17764046670091084305 559249 180 18191576468368936106 633830 44 17557143891643297640 6442390 28 18054810402832535145 7164475 11 18334863852726559974 7364860 26 17330832418457024217 7615 1 17822301227393018972 81228 2 18340491161484333555 9709674 26 18201720622533323958 9862522 239 17751351773213825892 > 416.34 7.17 4.28 1.37 12.05 0.23 0.66 -0.47 -0.33 -6.15 -0.07 0.59 -0.02 0.02 > 868.525 > 235.6 > 2 5 10 $$$$