12149511 -OEChem-09192611293D 62 62 0 1 0 0 0 0 0999 V2000 5.3554 2.4330 -1.1551 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7457 -4.2123 1.7091 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1263 0.7398 0.5107 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6610 1.6893 2.0181 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5270 0.9839 -0.4697 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5132 0.0318 0.7407 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4775 2.0796 -0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0623 1.5089 -0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9249 1.5551 -0.4218 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0091 2.6101 -0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9269 0.0640 1.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0755 -1.3497 0.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7404 0.9148 0.6174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4076 2.0344 -0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0390 -1.9826 0.9381 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6037 -3.3713 0.5627 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4603 3.1348 -0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1350 -3.4381 0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1877 -2.5042 -1.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8869 2.5859 -0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6693 -2.5096 -1.4385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9830 -1.6325 -2.6512 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1770 1.6373 0.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4658 -1.6648 -2.9899 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5312 -0.2109 1.5011 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5794 -1.1267 0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4271 0.4422 -1.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8766 0.4252 1.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6248 2.8038 -1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6003 2.6421 0.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8954 0.7755 0.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9318 0.9874 -1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1392 3.3441 -1.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1527 3.1407 0.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2547 -0.5406 2.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6378 -1.8588 -0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7772 1.1182 0.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5610 1.5286 -1.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5168 1.2775 0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4743 -1.4847 1.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2357 -3.7860 -0.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2862 3.6670 0.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3517 3.8690 -1.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1131 -4.4730 -0.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5137 -3.1949 0.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4171 -2.7963 -1.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0887 -1.4736 -0.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6054 3.4102 -0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0510 2.0641 -1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2652 -2.1708 -0.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9787 -3.5405 -1.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6787 -0.5996 -2.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4070 -1.9786 -3.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6851 -4.2105 1.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7935 -2.6828 -3.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0666 -1.2925 -2.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6690 -1.0339 -3.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6629 -0.7993 1.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9485 0.3175 2.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9119 -1.8682 1.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1817 -1.6484 0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4467 -0.5507 0.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 16 1 0 0 0 0 2 54 1 0 0 0 0 3 23 1 0 0 0 0 3 25 1 0 0 0 0 4 23 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 27 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 2 0 0 0 0 11 35 1 0 0 0 0 12 15 2 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 14 17 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 17 20 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 23 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 24 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 26 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 M END > 12149511 > 1.2 > 1 21 67 106 114 144 95 32 167 135 57 121 9 168 140 68 83 96 115 86 113 109 130 111 105 42 120 10 132 63 22 162 59 161 81 87 39 89 88 15 82 40 69 8 124 79 98 143 52 72 163 92 46 122 103 3 28 136 131 101 107 154 108 104 50 44 138 160 112 65 7 80 75 62 33 133 146 73 25 150 100 61 165 26 128 93 38 77 99 119 110 60 30 147 70 51 35 66 37 117 134 149 152 129 166 23 17 36 19 34 54 139 18 13 153 31 127 11 164 91 141 123 64 78 74 156 29 97 45 90 27 53 16 76 126 145 118 43 48 137 84 5 4 24 142 56 151 159 58 155 2 49 85 158 14 47 41 6 20 148 71 12 125 55 157 94 102 116 > 20 1 -0.57 11 -0.29 12 -0.29 13 -0.14 15 -0.29 16 0.42 2 -0.68 20 0.06 23 0.66 25 0.28 3 -0.43 35 0.15 36 0.15 37 0.15 4 -0.57 40 0.15 5 0.06 54 0.4 6 0.28 9 0.49 > 15.4 > 9 1 1 acceptor 1 2 acceptor 1 2 donor 1 24 hydrophobe 1 4 acceptor 3 14 17 20 hydrophobe 3 7 8 10 hydrophobe 4 18 19 21 22 hydrophobe 5 5 6 9 11 13 rings > 26 > 3 > 0 > 1 > 0 > 0 > 1 > 7 > 00B9630700000001 > 17.0167 > 45.672 > 11445158 3 17459481115841582845 12596602 18 17846224327822376769 12788726 201 18196646509557263628 14464042 87 18199166533798772535 14790565 3 18335988657348404100 14840074 17 18273495672432384647 16120349 306 18342443829679190097 21197605 99 18334304196475030506 338550 245 18408323259733841420 44575985 13 17971189463653129852 6438718 38 18059571446925621326 > 511.59 13.24 4.97 1.97 4.51 2.88 -1.02 -5.76 4.43 0.31 -0.02 2.3 1.39 -2.88 > 995.933 > 308.7 > 2 5 10 $$$$