10789370 -OEChem-04232402493D 49 52 0 0 0 0 0 0 0999 V2000 3.1817 -1.8335 -0.6286 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.1522 0.4903 -0.2044 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4027 -0.0241 0.0687 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4539 0.4903 0.2748 N 0 3 0 0 0 0 0 0 0 0 0 0 -6.2850 -1.0161 -0.5611 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8999 1.3559 0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7044 -0.8538 -0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3403 1.3918 0.5472 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0257 -0.2695 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1300 0.6242 -0.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4920 -1.4180 0.6851 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7374 -0.0027 0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5442 -0.3464 -0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2512 -0.7638 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7883 -1.3028 -0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7568 0.3794 -0.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1187 -1.6625 0.6829 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1557 1.8242 0.7526 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1356 -0.0810 -0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1807 -1.0189 0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9088 0.6769 0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0096 -1.9760 -0.4255 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1292 0.0092 0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1774 -1.2958 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1730 2.7807 -0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9834 3.8419 -0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9530 -2.0428 -0.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2735 -0.8531 -1.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8622 1.7370 -0.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2907 2.0071 0.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3865 -1.5097 -0.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7672 -1.1239 1.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4008 1.1354 1.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7527 2.3984 0.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4899 1.5162 -1.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1483 -2.1264 1.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1260 1.0946 -1.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7428 -2.5571 1.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8600 2.1143 1.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1765 1.8545 1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8464 0.9510 -0.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4632 -2.0470 0.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9105 1.6927 0.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0556 -2.9915 -0.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0515 0.5148 0.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1381 -1.7946 -0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4764 2.6077 -1.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9448 4.5029 -1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6944 4.0702 0.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 15 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 4 12 1 0 0 0 0 4 13 2 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 16 1 0 0 0 0 10 35 1 0 0 0 0 11 17 2 0 0 0 0 11 36 1 0 0 0 0 12 15 1 0 0 0 0 12 21 2 0 0 0 0 13 19 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 15 22 2 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 25 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 20 2 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 23 1 0 0 0 0 21 43 1 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 23 24 2 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 26 2 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 M CHG 1 4 1 M END > 10789370 > 0.8 > 1 5 13 8 15 2 10 7 16 3 9 4 12 11 14 6 > 39 1 -0.08 10 -0.15 11 -0.15 12 0.33 13 0.33 14 0.03 15 0.04 16 -0.15 17 -0.15 18 0.65 19 -0.11 2 -0.56 20 -0.18 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.29 26 -0.3 3 -0.84 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.18 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.37 6 0.37 7 0.28 8 0.28 9 0.1 > 6.2 > 7 1 2 acceptor 1 26 hydrophobe 1 3 cation 5 1 4 12 13 15 rings 6 12 15 21 22 23 24 rings 6 2 3 5 6 7 8 rings 6 9 10 11 14 16 17 rings > 26 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 00A4A1FA00000001 > 83.1166 > 35.594 > 10050765 1 18193277618129201503 10162869 55 18201145638018190631 10411042 1 18195809562830332086 11135609 127 18272082859329638944 11315181 36 17632296775065930939 11475781 23 14548472258582514025 11719270 70 17704070673017678878 12107698 1 18411136913730587644 12166972 35 18201999932730681088 12236239 1 17418092117779487231 13885169 127 18342176631595647467 13914758 101 18343303635071793155 14118638 360 11743851247876863887 14170010 4 18341893000703687720 14251764 18 18410575080473847095 14933364 13 18413388722582236537 15183329 4 18412263900395940995 15348495 7 18187935035585095683 15419008 47 17749381555698488197 15439362 3 18119813758417454996 16120349 18 18201712994988079912 20157964 124 18201722851141471414 20721686 56 18261395589697453817 21033648 29 17987498421481584178 21033650 10 15122417418454767530 21315759 40 17775566455389226959 21315763 28 18411981377995647383 21344244 181 13118278128276981312 221357 26 18408321073479494852 23559900 14 18410007762760147658 249057 25 17846228756191855337 249057 3 18343301474466210526 255183 451 17914061902466637750 2838139 119 18409727366305570333 3004659 81 18411696586618538416 3103668 31 18043528309746759252 335352 9 18410013243307235390 335507 130 18130786798325644751 3411729 13 18043248153926141044 3545911 37 18333730204160722955 397830 11 17823429373557143137 4073 2 18115029718019401050 4098825 35 18341611503846231737 4325135 7 18202561783341065063 4339292 15 16056300831632610351 44555599 121 18272380754599279905 4918590 53 18336556001327247915 5104073 3 18041279988338780985 59755656 215 18113618954343327922 59755656 520 18259699013170042139 99344 41 18273213076068958967 > 523.09 23.73 2.6 0.79 24.19 2.48 -0.01 -0.49 -0.71 -3.72 0.33 -0.07 0.01 0.23 > 1118.876 > 291.4 > 2 5 10 $$$$