5748555 -OEChem-09042103103D 56 58 0 0 0 0 0 0 0999 V2000 -1.9022 1.5412 0.6261 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7127 -3.1118 -0.4396 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2830 -0.5398 -0.6732 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6386 -1.1311 1.5053 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9973 3.7670 1.1374 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7974 -0.7839 0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5645 -0.0189 -0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2325 -0.6489 -0.7851 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2361 0.5617 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1299 0.4342 0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2868 -1.8102 -0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0810 -1.9105 -0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2284 -0.8812 0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9426 -0.5825 -0.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8750 1.8768 0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0537 -3.0240 -0.9752 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3058 1.3240 0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5108 0.1819 -1.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2797 2.2169 -0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1102 2.9127 0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6205 -3.7915 0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3352 2.7953 0.7894 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9140 -4.0428 0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7118 2.6335 -1.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1785 2.1228 0.9924 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0537 2.9583 -1.5214 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5204 2.4477 0.7934 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4116 -4.8186 1.6562 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0007 -3.5438 -0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9579 2.8654 -0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0535 -0.6846 0.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4204 -1.6247 -1.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7558 -0.0116 -1.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4172 -3.7064 -1.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7975 -2.7360 -1.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7601 2.0088 -0.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2523 1.8054 0.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7320 1.2101 1.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0771 0.8583 -2.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4652 0.6056 -1.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7200 -0.7738 -2.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5227 3.9099 0.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8800 -4.1916 0.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0986 -3.8425 -0.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6982 -1.3560 -0.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0195 2.7095 -2.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8532 1.7972 1.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3946 3.2830 -2.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2247 2.3747 1.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9555 -5.7109 1.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5868 -5.1453 2.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0818 -4.2003 2.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6768 -3.2193 -1.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7248 -4.3477 -0.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5377 -2.7161 0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0028 3.1179 -0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 22 1 0 0 0 0 2 12 1 0 0 0 0 2 44 1 0 0 0 0 3 14 1 0 0 0 0 3 45 1 0 0 0 0 4 13 2 0 0 0 0 5 22 2 0 0 0 0 6 10 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 31 1 0 0 0 0 8 13 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 15 19 1 0 0 0 0 15 20 2 0 0 0 0 16 21 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 21 23 2 0 0 0 0 21 43 1 0 0 0 0 23 28 1 0 0 0 0 23 29 1 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 25 27 2 0 0 0 0 25 47 1 0 0 0 0 26 30 2 0 0 0 0 26 48 1 0 0 0 0 27 30 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > 5748555 > 0.8 > 1 43 12 26 35 41 34 28 8 36 44 13 27 39 22 45 33 42 38 16 40 19 20 4 46 30 15 29 18 31 23 7 47 10 17 5 32 48 9 25 21 37 3 24 14 11 2 6 > 36 1 -0.23 10 0.08 11 -0.14 12 0.08 13 0.42 14 0.08 15 -0.06 16 0.28 19 0.03 2 -0.53 20 -0.14 21 -0.29 22 0.71 23 -0.28 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.14 29 0.14 3 -0.53 30 -0.15 4 -0.57 42 0.15 43 0.15 44 0.45 45 0.45 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 56 0.15 6 0.09 8 0.06 9 0.03 > 6 > 9 1 2 donor 1 3 donor 1 4 acceptor 1 5 acceptor 3 23 28 29 hydrophobe 3 7 17 18 hydrophobe 6 1 9 10 15 20 22 rings 6 19 24 25 26 27 30 rings 6 6 9 10 11 12 14 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 33 > 0057B74B00000001 > 99.4125 > 45.698 > 10411042 1 18051129190257810479 10675989 125 18411141372318383588 1100329 8 18411135853185389094 12160290 23 17190968448955967494 12236239 1 17824538806565510988 13140716 1 18339645671497770738 13540713 5 18129671781665437537 13911987 19 18193283111693313813 140371 6 18196936565715757199 14068700 675 18126554627229494835 14251757 5 17689450694836815380 14790565 3 18195534907138431609 15420108 30 17916327063548709147 15815584 197 18266476449655478375 15927050 60 18268148836843273974 167882 2 18409727357357140919 20600515 1 17408240266462423112 20642791 35 18341619200623038934 20771845 171 18187643643523578143 21796203 349 17259956889455098547 22311459 1 18123189280409897235 23366157 5 18262248715914173044 23419403 2 18043511842245527711 23558518 356 18124037832450160129 23559900 14 18340761525391367771 244849 19 17749972002427715955 25147074 1 18058459720558769209 266924 87 18342182154803063301 3084891 72 18197503037330844844 3178227 256 17907034116104210739 3298306 158 18267868456966334791 350125 39 18412269419798440900 4058900 60 18262249922715639268 5265222 85 17975423730213602884 5385378 56 18411427232503552625 59755656 215 18413112783797785044 7471813 234 18198611152036629927 9981440 41 18263927820219732627 > 588.04 10.53 6.41 1.24 11.75 5.1 -0.02 -3.06 -1.89 -9.94 1.25 -0.16 -0.11 -1.73 > 1266.187 > 325.6 > 2 5 10 $$$$