9907751 -OEChem-04182403273D 59 60 0 0 0 0 0 0 0999 V2000 4.8584 -1.4196 -0.4504 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1641 0.0441 0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6600 0.6658 0.2727 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6096 -0.6179 0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7222 0.3647 1.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0251 1.4192 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4251 0.1293 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7785 2.2429 -0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5064 1.4326 -0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2107 -1.6223 -0.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1781 -1.3944 1.8449 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2263 -0.6632 -0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3858 2.2530 -1.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9856 -0.1825 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7271 -0.9098 -0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8249 -2.3466 -0.7686 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5680 -0.2557 -0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2186 -0.7699 -0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.0237 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2383 -0.4704 -0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3181 0.2810 0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0659 0.5072 0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6896 -0.2745 -0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8842 1.5625 0.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5894 -0.6997 -0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2686 1.4065 0.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9738 -0.8559 -0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8135 0.1972 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4162 0.8734 1.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6419 -0.1824 1.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8277 2.0782 0.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3869 0.9501 -0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9669 2.8205 -1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6285 2.9682 0.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4644 -1.1408 -1.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5196 -2.4425 -0.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1255 -2.0787 -0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0436 -1.8488 2.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4803 -2.2062 1.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6876 -0.7318 2.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3808 -1.6774 -0.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8214 2.7665 -0.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7904 3.0294 -1.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7157 1.6760 -1.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8527 0.8137 0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3874 -2.9392 -0.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8572 -2.8381 -0.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3301 -2.4117 -1.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6164 0.7854 0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0823 -1.7937 -0.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7406 1.0060 0.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3616 -1.4927 -0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2170 1.3040 0.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3515 1.5801 0.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4702 2.5084 0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0086 -1.5597 -0.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9176 2.2303 0.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3870 -1.8027 -0.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3646 -0.8529 -0.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 2 0 0 0 0 2 28 1 0 0 0 0 2 59 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 3 54 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 8 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 13 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 14 2 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 18 19 2 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 19 51 1 0 0 0 0 20 21 2 0 0 0 0 20 52 1 0 0 0 0 21 23 1 0 0 0 0 21 53 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 24 26 1 0 0 0 0 24 55 1 0 0 0 0 25 27 2 0 0 0 0 25 56 1 0 0 0 0 26 28 2 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 M END > 9907751 > 1 > 1 10 2 3 8 11 13 5 12 9 7 4 6 > 37 1 -0.57 12 -0.15 13 0.14 14 -0.15 15 -0.14 16 0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 -0.14 22 0.12 23 0.62 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.08 3 -0.55 4 0.14 41 0.15 45 0.15 49 0.15 50 0.15 51 0.15 52 0.15 53 0.15 54 0.37 55 0.15 56 0.15 57 0.15 58 0.15 59 0.45 7 -0.14 8 0.14 9 -0.28 > 7.8 > 7 1 1 acceptor 1 16 hydrophobe 1 2 donor 1 3 donor 3 4 10 11 hydrophobe 6 22 24 25 26 27 28 rings 6 4 5 6 7 8 9 rings > 28 > 0 > 0 > 4 > 0 > 0 > 1 > 4 > 00972E2700000001 > 74.3318 > 35.52 > 10 15 18408039607039990811 10580692 12 18410856568916162979 10674148 151 18260264170625143888 11315181 36 17418378016867976955 11409948 35 18059580128136584950 12089408 11 18343017818083820406 12104220 1 17346885542517071097 12522641 33 15913613861399494078 12559415 86 18341342089654659516 12643181 29 9943802297061749325 14150022 121 14996552959574756487 14251764 18 17312819372714489107 14251764 46 18410575093253033003 14428016 248 17748831830545047476 15061470 23 18186800284357648476 15183329 4 15985100791627900999 15247644 1 14923665281286109729 15461852 350 17346590911380306047 15510794 2 18409171000152352946 1754911 235 12535629366727056746 19315958 150 18273219681807788198 21360443 89 17677057949731601259 21362267 2 17489008445499446176 21362267 20 15430037694662161848 21362267 313 18263358097830560954 232437 2 18411981369268861550 23528940 14 16660936577887781323 249057 3 15123503739878994888 33684 2 18202283611368193578 45270241 37 18411142459867587188 5758199 1 17603302643886205315 59521660 218 16558757750129867101 636775 8 13758060928119218429 6691757 9 15841559613004757695 67123 10 18412262843818070430 9663363 56 12829206681732944999 9953998 17 18040437681919398869 9962374 69 13840273631812622987 > 559.51 43.6 1.89 0.91 62.08 0.39 0.22 10.22 5.28 -3.45 -0.3 -1.48 -0.11 1.76 > 1156.84 > 319 > 2 5 10 $$$$