60189974 -OEChem-04252423103D 76 80 0 1 0 0 0 0 0999 V2000 -2.0279 -3.9495 -0.6313 S 0 0 2 0 0 0 0 0 0 0 0 0 -2.0994 -4.5124 -2.0198 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5256 -1.4565 2.7854 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9495 1.3571 -2.5791 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8545 -2.7900 -0.4241 N 0 0 2 0 0 0 0 0 0 0 0 0 4.8878 0.7914 -0.5138 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6858 1.1610 -0.5038 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1691 -1.3658 -0.1299 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1091 -0.6323 -0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4112 -2.8276 -1.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0229 -1.4794 -1.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6628 -1.2438 1.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1795 -5.1544 0.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4690 0.6749 -0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2734 -1.0313 -1.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5524 0.2977 -1.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1307 -1.6079 1.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4188 1.6569 0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6514 0.1224 0.7657 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2564 1.2920 -0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2362 -6.0399 1.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2402 -6.0040 -0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3826 -4.3903 1.4813 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0016 1.0465 1.9294 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6349 2.2467 0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4222 1.5951 1.7958 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8595 0.8637 -1.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6142 1.9767 -0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4723 2.9267 0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0813 2.2872 1.6043 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7353 3.2653 -0.3627 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4647 2.2926 -1.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8289 2.9536 -1.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6132 4.4383 -1.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1348 3.5571 1.5146 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9392 3.2375 2.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3758 4.4446 -0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9190 -1.0023 -0.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2191 -2.9894 -2.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1213 -3.5698 -0.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5835 -0.2165 1.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0390 -1.7881 2.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9905 -1.6832 -1.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3522 -2.6392 1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7487 -0.9450 0.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2968 -0.7647 0.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6314 -0.2341 0.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3282 1.7992 -1.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9271 0.4256 -0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7691 -6.7909 1.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9230 -5.4499 1.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8417 -6.5733 0.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3461 -6.6819 0.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4678 -5.4447 -1.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8088 -6.6378 -1.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0471 -5.1326 2.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0353 -3.7925 2.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4922 -3.8200 1.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2934 1.8843 1.9542 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9003 0.5075 2.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6797 2.5575 0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0174 3.1513 0.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1426 0.7783 1.9265 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6153 2.3248 2.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8625 1.4948 -1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8443 2.0476 2.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5755 1.3061 -0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9509 2.1819 -2.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5428 2.5456 -0.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2419 2.7679 -2.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4731 -1.6698 2.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4655 4.8721 -0.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4485 4.9974 -2.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7878 4.2928 1.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6779 3.7255 3.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0407 5.3269 0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 1 13 1 0 0 0 0 3 17 1 0 0 0 0 3 71 1 0 0 0 0 4 27 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 27 1 0 0 0 0 7 14 1 0 0 0 0 7 16 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 38 1 0 0 0 0 9 11 1 0 0 0 0 9 14 2 0 0 0 0 10 11 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 15 2 0 0 0 0 12 17 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 16 27 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 28 2 0 0 0 0 18 30 1 0 0 0 0 19 24 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 25 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 26 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 26 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 28 29 1 0 0 0 0 28 65 1 0 0 0 0 29 31 1 0 0 0 0 29 35 2 0 0 0 0 30 36 2 0 0 0 0 30 66 1 0 0 0 0 31 32 1 0 0 0 0 31 37 2 0 0 0 0 32 33 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 33 34 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 34 37 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 35 36 1 0 0 0 0 35 74 1 0 0 0 0 36 75 1 0 0 0 0 37 76 1 0 0 0 0 M END > 60189974 > 1.2 > 1 14 10 15 9 5 13 2 8 4 12 16 6 11 3 7 > 35 1 0.37 10 0.41 11 -0.14 13 0.19 14 0.31 15 -0.15 16 0.4 17 0.28 19 0.3 2 -0.5 20 0.3 27 0.54 28 -0.15 29 0.03 3 -0.68 30 -0.15 31 -0.17 32 0.14 34 0.14 35 -0.15 36 -0.15 37 -0.29 4 -0.57 43 0.15 5 -0.6 6 -0.66 65 0.15 66 0.15 7 -0.62 71 0.4 74 0.15 75 0.15 76 0.15 8 0.41 9 -0.14 > 10.4 > 10 1 3 acceptor 1 3 donor 1 4 acceptor 1 7 acceptor 4 13 21 22 23 hydrophobe 5 31 32 33 34 37 rings 5 5 8 9 10 11 rings 6 18 28 29 30 35 36 rings 6 6 19 20 24 25 26 rings 6 7 9 11 14 15 16 rings > 37 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 03966D1600000001 > 118.651 > 50.829 > 10074138 170 18267277963835972440 10290309 65 18338531745669553626 10675989 125 17689716364118124773 11062273 23 18269846470185321462 11136131 41 18189327967016469259 11991303 11 18408038516028782956 12160290 23 18124063288304130790 12293681 160 17988638541292602545 12608794 3 18197797672446014897 12788726 201 18117009977273382442 13140716 1 17910692169508639490 13165054 49 17769622589966159078 14068700 675 17341255144486263223 15775530 1 17843714113286172278 16993438 75 18341887558304936383 19304144 158 17897435109222426517 19319366 153 18197767805206567181 21049683 118 18196064717487408616 21304303 282 18338784684946905471 3886686 26 18339074866830081818 4017518 198 18194967345012529614 4149490 64 17827363181675860905 4409770 3 18337113457685122385 5080951 261 17632293523374859014 508180 173 15880683139634012637 57527295 17 17985530184374248733 59444896 2 17899099825011853923 6058803 2 17896321492952906172 6695519 79 18197801924495598473 9981440 41 18336266739268783107 > 732.74 11.89 8.98 2.09 12.45 15.49 -0.5 -20 1.28 -10.94 -0.86 0.24 -0.2 2.26 > 1561.549 > 411.2 > 2 5 10 $$$$