53301904 -OEChem-04182417373D 70 73 0 0 0 0 0 0 0999 V2000 1.5217 1.3750 -2.4829 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6173 3.6640 1.4118 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2735 2.6629 -0.8146 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8413 -2.6662 0.4025 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9801 0.3860 -0.9822 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0230 2.5256 -0.5335 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6702 1.4146 1.0441 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1368 -0.7917 -1.8358 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6933 0.4405 0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5693 1.5568 1.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1319 1.4227 -1.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3504 -1.9644 -1.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1229 3.6048 -0.9322 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7018 2.6773 0.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1104 -5.3072 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8903 -4.1433 -0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3174 3.2496 -0.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5346 -0.6048 0.6722 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9659 -1.8685 -1.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0049 -3.1496 -0.9897 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2643 1.6322 2.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2358 -2.9580 -0.7104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2749 -4.2391 -0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2271 -0.5317 1.8839 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9039 -5.8350 -0.8966 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6080 -4.9981 1.4629 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0920 0.5868 2.6964 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7615 2.9393 0.5849 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2113 3.2302 -1.7712 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9937 2.5898 -0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0998 2.6095 0.7994 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5494 2.9004 -1.5565 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3886 2.2450 -0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0012 0.9652 1.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3646 -0.3484 0.7038 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4372 -1.4924 1.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0275 -3.7798 0.7447 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2028 -1.0155 -1.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7811 -0.5713 -2.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3503 4.5309 -0.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2991 3.8185 -1.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8027 -6.1348 0.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7308 -1.4831 0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4358 -0.9577 -1.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0788 -3.2549 -1.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1730 2.4980 2.9478 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8418 -2.8616 -0.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7999 -5.1567 -0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8803 -1.3458 2.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4061 -6.0795 -1.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3894 -6.7447 -0.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6892 -5.1019 -1.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0919 -5.8987 1.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1033 -4.6420 2.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3804 -4.2309 1.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6312 0.6467 3.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0854 2.9634 1.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8799 3.4684 -2.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4095 2.4072 1.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2288 2.8862 -2.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7214 1.7394 1.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0388 0.8561 2.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3976 -0.6183 0.9551 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3437 -0.2274 -0.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9144 1.0436 1.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4007 -1.2597 0.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4916 -1.6652 2.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3823 -4.6501 0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1035 -3.9970 1.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9846 -3.5917 0.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 14 2 0 0 0 0 3 33 2 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 7 65 1 0 0 0 0 8 12 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 9 18 2 0 0 0 0 10 14 1 0 0 0 0 10 21 2 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 13 17 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 15 16 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 15 42 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 28 2 0 0 0 0 17 29 1 0 0 0 0 18 24 1 0 0 0 0 18 43 1 0 0 0 0 19 22 1 0 0 0 0 19 44 1 0 0 0 0 20 23 2 0 0 0 0 20 45 1 0 0 0 0 21 27 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 24 27 2 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 28 31 1 0 0 0 0 28 57 1 0 0 0 0 29 32 2 0 0 0 0 29 58 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 35 36 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 37 70 1 0 0 0 0 M END > 53301904 > 1.2 > 1 59 67 117 14 104 95 47 81 42 84 101 62 51 108 86 92 124 12 18 107 116 125 105 122 119 96 43 126 121 94 37 75 83 36 45 102 55 118 52 109 97 13 57 79 85 76 64 93 28 39 40 33 103 106 90 4 100 91 78 113 61 87 63 8 123 15 82 41 5 115 27 89 54 120 69 22 25 26 99 19 114 127 11 80 66 70 71 88 111 3 50 44 31 53 30 49 73 23 7 74 21 48 16 65 68 32 98 56 6 58 72 35 110 2 34 17 38 46 112 9 60 29 10 77 24 20 > 47 1 -0.57 10 0.09 11 0.69 12 -0.14 13 0.44 14 0.54 15 0.14 16 -0.14 17 -0.14 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.09 31 -0.15 32 -0.15 33 0.54 34 0.3 36 0.28 37 0.28 4 -0.56 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.48 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.42 60 0.15 65 0.37 7 -0.73 8 0.44 9 0.12 > 11 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 3 15 25 26 hydrophobe 6 12 16 19 20 22 23 rings 6 17 28 29 30 31 32 rings 6 5 6 9 10 11 14 rings 6 9 10 18 21 24 27 rings > 37 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 032D529000000001 > 98.2825 > 50.772 > 10675989 125 15314072573106956411 10794284 68 17901671793906885176 11285246 1 16890073395633377387 12422481 6 18341612637780751953 12758862 65 17701543892127826198 13561361 72 18410293631425163403 14537116 161 8357992026675452401 14705955 166 16331528464177001714 15320291 9 17474672127927120335 15320467 1 17618799389192910127 15475509 84 17689128516454462030 17909252 39 17762060943274344522 19315092 285 17556278593303638289 19611394 137 16681736777431608210 20764821 26 18262823820751792023 20775530 9 17400937296849941444 21133410 58 17974840981389140823 21344244 78 17114915234685507042 23572383 38 18264202522465689597 325973 47 16395223387649737903 437795 96 18408602544498991219 44426695 316 17556042486019289283 4616759 239 15528810797347519642 463206 1 16610261911079472970 50080093 196 18198336454671897487 50742298 180 17970630920758544171 57527306 92 16040291146898798732 59444896 2 17533786168362519940 6176135 31 18411427228456615899 6371009 1 18124027095243338791 86090 222 18340495456298648776 > 723.02 12.38 8.54 2.08 16.9 11.6 0.31 -1.14 7.61 2.71 -1.09 -2.08 -0.77 2.87 > 1549.005 > 398 > 2 5 10 $$$$