51358994 -OEChem-04182403323D 89 94 0 1 0 0 0 0 0999 V2000 3.4793 0.8066 -1.9727 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7065 -0.2586 -1.1877 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5903 3.5339 0.1804 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6262 2.2266 -2.2044 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2630 -0.1116 -3.0689 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1323 -1.4853 -0.5574 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9908 0.0150 -2.5762 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2605 0.5584 -0.7942 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.0088 -0.0646 -0.9265 N 0 0 1 0 0 0 0 0 0 0 0 0 0.8618 0.3766 -1.3090 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3169 -0.9824 -0.8621 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 1.4713 -0.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1237 -1.2168 -1.3681 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4141 1.3136 0.4982 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4937 1.2672 -1.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6888 2.6647 0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2921 2.5279 -0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6012 -2.5814 -0.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0982 0.4470 1.7105 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8929 0.2554 -1.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3109 1.0901 -0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9354 -3.5630 -1.8311 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7056 -2.8517 0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0709 -0.4074 2.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8362 0.5078 2.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 4.5531 -0.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3740 -4.8148 -1.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 -4.1036 0.8978 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8536 1.1756 -0.6512 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0503 -1.0995 -0.7793 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4783 -5.0851 -0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8747 2.1987 -0.8575 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2247 1.0492 1.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7814 -1.2011 3.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5466 -0.2858 3.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5192 -1.1402 3.9305 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5666 5.6331 -0.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9715 0.7407 0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1681 -1.5342 -0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9459 -6.4240 0.4261 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1288 -0.6143 0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3523 3.2662 -0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7023 2.1167 1.9257 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2661 3.2253 1.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4618 -6.4827 0.5969 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3239 -1.0791 1.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7775 4.3666 2.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8883 0.3826 -2.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -1.0701 0.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9739 -1.7760 -1.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1058 -1.2024 -2.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4639 1.5927 0.6399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1349 2.0760 -1.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4949 1.2920 -2.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2423 3.3321 -0.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6659 3.1598 1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8605 -3.3664 -2.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4642 -2.0967 1.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0642 -0.4524 1.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0465 1.1575 1.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8830 4.1559 -1.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 4.9946 -0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6333 -5.5704 -2.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2255 -4.3000 1.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7550 2.2362 -0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3081 -1.8272 -1.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9521 2.2575 -1.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7847 0.1940 1.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5404 -1.8625 3.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4358 -0.2380 3.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2940 -1.7573 4.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5760 5.2205 -0.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2958 6.0502 0.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5875 6.4418 -1.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7118 1.4673 0.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2776 -2.5919 0.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6298 -7.1967 -0.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4625 -6.6823 1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7900 4.1244 -0.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6299 2.0724 3.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7655 -7.4782 0.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8056 -5.7517 1.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9751 -6.2730 -0.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1116 -1.0695 2.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6081 -2.0956 0.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1899 -0.4366 0.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8402 4.2246 2.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2323 4.4554 3.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6519 5.3159 1.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 8 1 0 0 0 0 1 20 1 0 0 0 0 2 6 2 0 0 0 0 2 7 2 0 0 0 0 2 9 1 0 0 0 0 2 21 1 0 0 0 0 3 17 1 0 0 0 0 3 26 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 48 1 0 0 0 0 11 13 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 12 15 1 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 13 51 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 14 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 17 1 0 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 20 29 2 0 0 0 0 20 30 1 0 0 0 0 21 32 2 0 0 0 0 21 33 1 0 0 0 0 22 27 1 0 0 0 0 22 57 1 0 0 0 0 23 28 2 0 0 0 0 23 58 1 0 0 0 0 24 34 1 0 0 0 0 24 59 1 0 0 0 0 25 35 2 0 0 0 0 25 60 1 0 0 0 0 26 37 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 31 2 0 0 0 0 27 63 1 0 0 0 0 28 31 1 0 0 0 0 28 64 1 0 0 0 0 29 38 1 0 0 0 0 29 65 1 0 0 0 0 30 39 2 0 0 0 0 30 66 1 0 0 0 0 31 40 1 0 0 0 0 32 42 1 0 0 0 0 32 67 1 0 0 0 0 33 43 2 0 0 0 0 33 68 1 0 0 0 0 34 36 2 0 0 0 0 34 69 1 0 0 0 0 35 36 1 0 0 0 0 35 70 1 0 0 0 0 36 71 1 0 0 0 0 37 72 1 0 0 0 0 37 73 1 0 0 0 0 37 74 1 0 0 0 0 38 41 2 0 0 0 0 38 75 1 0 0 0 0 39 41 1 0 0 0 0 39 76 1 0 0 0 0 40 45 1 0 0 0 0 40 77 1 0 0 0 0 40 78 1 0 0 0 0 41 46 1 0 0 0 0 42 44 2 0 0 0 0 42 79 1 0 0 0 0 43 44 1 0 0 0 0 43 80 1 0 0 0 0 44 47 1 0 0 0 0 45 81 1 0 0 0 0 45 82 1 0 0 0 0 45 83 1 0 0 0 0 46 84 1 0 0 0 0 46 85 1 0 0 0 0 46 86 1 0 0 0 0 47 87 1 0 0 0 0 47 88 1 0 0 0 0 47 89 1 0 0 0 0 M END > 51358994 > 1.2 > 1 38 7 36 37 14 33 34 16 28 39 24 30 41 40 2 20 35 23 12 26 3 27 13 29 31 25 17 18 5 22 32 8 4 21 19 6 11 9 10 15 > 61 1 1.45 10 0.49 12 -0.28 13 0.5 14 0.5 15 0.49 16 0.14 17 -0.06 18 -0.14 19 -0.14 2 1.45 20 -0.01 21 -0.01 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.28 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 38 -0.15 39 -0.15 4 -0.65 40 0.14 41 -0.14 42 -0.15 43 -0.15 44 -0.14 46 0.14 47 0.14 5 -0.65 57 0.15 58 0.15 59 0.15 6 -0.65 60 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.65 70 0.15 71 0.15 75 0.15 76 0.15 79 0.15 8 -0.85 80 0.15 9 -0.85 > 10.4 > 12 1 3 acceptor 1 4 acceptor 1 45 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 6 18 22 23 27 28 31 rings 6 19 24 25 34 35 36 rings 6 20 29 30 38 39 41 rings 6 21 32 33 42 43 44 rings 6 8 10 12 14 16 17 rings 6 9 10 11 12 13 15 rings > 47 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 030FAD1200000001 > 117.3539 > 60.971 > 11136131 41 17832712271089437393 12128747 34 16558464206274493880 12166972 35 12031487879238958433 12608794 3 18128561313080438416 13165054 342 18126831725813476784 13636023 51 17702083963212317968 14004853 49 18124585388671145713 14395042 70 17695075397114014785 19311894 1 18336264642876453361 19319366 153 17676209039615915432 21814621 53 18201995573818462514 42626532 9 17987509493321860578 563151 248 18113623357164178626 57527295 17 18044109071245502716 6009941 240 18059853953079650130 6523845 18 18059859446453448835 70251023 43 17759524769428704259 > 935.63 14.6 7.82 2.93 20.5 9.13 -2.22 -3.04 -1.61 -17.13 -0.24 1.15 0.2 -2.77 > 1994.277 > 519.3 > 2 5 10 $$$$