5317591 -OEChem-10012103003D 57 57 0 0 0 0 0 0 0999 V2000 -1.9259 -3.2716 -0.8789 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8221 -1.4572 -0.2958 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3262 1.8385 -2.2923 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1488 3.4386 -0.5628 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5803 -1.8191 -1.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9589 -0.3539 -1.6389 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4048 -1.9980 -0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4292 0.4163 -0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0140 -3.4744 -0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6388 -0.1737 0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1392 -3.6904 0.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1119 0.6778 1.5082 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4051 -2.9936 0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3172 0.0528 2.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6007 -0.1975 1.7934 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9650 -1.9551 1.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7563 1.1829 1.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0770 -1.2514 0.8483 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4489 1.7824 0.6832 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9809 1.5339 -0.6071 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7087 2.5854 1.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7727 2.0884 -1.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5004 3.1396 1.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0324 2.8912 -0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1424 1.0081 -3.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3146 -2.2579 -2.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4497 -2.3797 -1.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1018 0.1734 -2.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7559 -0.3216 -2.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5544 -1.4091 -0.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6690 -1.6134 0.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5959 0.5156 0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6764 1.4379 -0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 -4.0548 0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7384 -3.8625 -1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3893 -1.1750 0.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4625 -0.2942 -0.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1495 -3.3458 1.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3653 -4.7592 0.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3760 1.6822 1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2990 0.7899 2.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6405 0.6765 3.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1576 -0.0442 1.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0755 -0.9415 2.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9543 -0.1126 2.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5824 -0.5246 2.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4116 -1.7686 2.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4531 1.1309 0.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2295 1.8638 1.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6013 0.9119 -1.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0618 2.7844 2.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0667 3.7625 1.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4103 -2.1506 -0.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5229 3.9568 0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2330 -0.0034 -2.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1164 1.4679 -3.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6337 0.9131 -4.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 18 1 0 0 0 0 2 53 1 0 0 0 0 3 22 1 0 0 0 0 3 25 1 0 0 0 0 4 24 1 0 0 0 0 4 54 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 16 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 18 2 0 0 0 0 16 47 1 0 0 0 0 17 19 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 50 1 0 0 0 0 21 23 2 0 0 0 0 21 51 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 M END > 5317591 > 1.4 > 1 90 13 53 130 74 92 125 94 138 57 75 39 77 73 18 33 88 66 103 121 37 107 28 29 72 20 6 146 55 82 5 32 133 54 127 71 2 48 78 38 119 63 4 113 61 21 51 11 118 122 97 132 26 124 62 27 23 134 148 108 136 67 59 149 10 89 109 142 43 143 114 120 36 35 30 137 110 85 56 80 95 115 99 147 65 31 131 112 135 101 102 91 42 14 98 96 70 79 64 12 45 129 126 123 106 49 24 19 46 40 111 93 87 22 116 9 44 76 41 34 47 128 144 117 58 69 139 86 15 3 140 25 141 84 50 81 145 104 105 8 100 17 68 83 52 60 7 150 16 > 23 1 -0.57 11 0.06 13 0.49 15 0.14 16 -0.14 17 0.14 18 -0.06 19 -0.14 2 -0.53 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 0.08 25 0.28 3 -0.36 4 -0.53 47 0.15 50 0.15 51 0.15 52 0.15 53 0.45 54 0.45 > 13 > 6 1 1 acceptor 1 14 hydrophobe 1 2 donor 1 3 acceptor 1 4 donor 6 19 20 21 22 23 24 rings > 25 > 0 > 0 > 1 > 0 > 0 > 1 > 24 > 005123D700000001 > 41.4169 > 30.446 > 11112241 14 17846208939028330177 12633257 1 18339369676830290168 12838863 1 18267849730867394962 13122387 1 16822226892269306023 14081887 123 18342465815637812248 14932701 244 14402615620287375586 19930381 70 17977680714105042009 20600515 1 18335427927528766342 20775530 9 17687195595886853203 238 59 16743103858423729807 238918 7 18130786755360049594 328310 18 12894778320870770434 35225 105 17902187283932946666 392239 28 18344145895354394584 445580 44 17822002112658549718 469060 322 17967254195457027855 4742675 86 17915433169369228306 > 491.01 8.54 5.01 2.24 13.59 2.03 1.01 -0.82 -6.03 -2.09 -0.06 0.55 -0.95 0.78 > 973.282 > 291.6 > 2 5 10 $$$$