5281246 -OEChem-05042415163D 97 99 0 1 0 0 0 0 0999 V2000 -9.8747 -0.8565 1.1371 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2706 -0.5599 0.8809 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.4719 0.9050 -0.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2792 0.1027 -0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7683 0.4075 1.9594 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9653 1.8021 0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0857 1.0784 1.5664 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0769 -0.0508 -1.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1652 -0.7861 -0.1164 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.0073 -1.9028 0.9279 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6025 -0.0233 -1.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1132 1.8313 -2.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8723 -0.0807 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0178 1.3393 0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6483 -0.6056 -0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1132 -0.2866 0.6264 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3922 0.5943 0.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0999 2.0446 0.9343 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9243 0.4098 -0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1184 2.6284 -0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9502 1.7247 -0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7426 -0.5808 2.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4965 -1.6203 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3624 0.0286 0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7659 -0.4303 -0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8598 2.4710 -1.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1803 -0.5675 -0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5017 -0.0119 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8564 0.0164 0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2898 -0.7967 -0.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7900 1.4184 0.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7033 -0.6403 -0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4649 -2.2166 -0.8851 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0358 -0.3320 -0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3394 -0.1784 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7747 -1.0227 -0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7516 -0.9100 -0.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5862 -0.4367 -0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2663 -1.0412 -0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1014 -0.4031 -0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2156 -2.4617 -0.8819 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8858 -0.1165 2.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0148 1.1834 2.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9353 2.2494 -0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2682 2.6415 0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3651 1.8035 2.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8932 0.3394 1.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7826 0.3276 -2.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0102 -1.8088 -0.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6979 -2.5539 0.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0933 -1.7972 0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7587 -2.4413 1.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0436 -0.6084 -0.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2419 -0.7255 -2.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4200 0.5548 -1.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2882 2.5078 -1.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8179 1.2570 -3.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9693 2.4541 -2.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2028 2.0114 -0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8516 1.4421 1.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1539 1.7168 1.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6020 -1.6347 -0.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1458 0.2023 1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8481 0.5565 -0.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6941 2.1275 1.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0282 2.6275 0.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6521 2.8628 -1.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7458 3.5790 0.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5924 -1.0095 2.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4286 0.3246 2.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9184 -1.3003 2.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6334 -1.4879 -1.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7433 -2.4002 0.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4362 -2.0131 0.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3664 1.0537 0.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9630 -1.4228 -0.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2180 3.0089 -0.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2526 1.8341 -1.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3051 3.2141 -1.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1786 -1.5941 -0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3059 0.9720 0.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7961 1.8073 0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2487 2.1226 -0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3386 1.4735 1.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7831 -1.6570 -0.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5583 -2.8031 -1.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9785 -2.2176 -1.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0756 -2.7841 -0.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9344 0.6954 0.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1770 0.8329 0.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7907 -2.0428 -0.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5700 0.5922 0.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5947 -1.9191 -0.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1621 0.6231 0.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7333 -3.1297 -0.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7184 -2.5262 -1.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2279 -2.8950 -1.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 8 2 0 0 0 0 5 7 1 0 0 0 0 5 42 1 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 6 45 1 0 0 0 0 7 46 1 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 8 48 1 0 0 0 0 9 13 1 0 0 0 0 9 49 1 0 0 0 0 10 50 1 0 0 0 0 10 51 1 0 0 0 0 10 52 1 0 0 0 0 11 53 1 0 0 0 0 11 54 1 0 0 0 0 11 55 1 0 0 0 0 12 56 1 0 0 0 0 12 57 1 0 0 0 0 12 58 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 59 1 0 0 0 0 14 60 1 0 0 0 0 14 61 1 0 0 0 0 15 24 1 0 0 0 0 15 62 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 17 18 1 0 0 0 0 17 63 1 0 0 0 0 17 64 1 0 0 0 0 18 20 1 0 0 0 0 18 65 1 0 0 0 0 18 66 1 0 0 0 0 19 21 2 0 0 0 0 19 25 1 0 0 0 0 20 21 1 0 0 0 0 20 67 1 0 0 0 0 20 68 1 0 0 0 0 21 26 1 0 0 0 0 22 69 1 0 0 0 0 22 70 1 0 0 0 0 22 71 1 0 0 0 0 23 72 1 0 0 0 0 23 73 1 0 0 0 0 23 74 1 0 0 0 0 24 27 2 0 0 0 0 24 75 1 0 0 0 0 25 28 2 0 0 0 0 25 76 1 0 0 0 0 26 77 1 0 0 0 0 26 78 1 0 0 0 0 26 79 1 0 0 0 0 27 29 1 0 0 0 0 27 80 1 0 0 0 0 28 30 1 0 0 0 0 28 81 1 0 0 0 0 29 31 1 0 0 0 0 29 32 2 0 0 0 0 30 33 1 0 0 0 0 30 34 2 0 0 0 0 31 82 1 0 0 0 0 31 83 1 0 0 0 0 31 84 1 0 0 0 0 32 35 1 0 0 0 0 32 85 1 0 0 0 0 33 86 1 0 0 0 0 33 87 1 0 0 0 0 33 88 1 0 0 0 0 34 36 1 0 0 0 0 34 89 1 0 0 0 0 35 37 2 0 0 0 0 35 90 1 0 0 0 0 36 38 2 0 0 0 0 36 91 1 0 0 0 0 37 40 1 0 0 0 0 37 93 1 0 0 0 0 38 39 1 0 0 0 0 38 92 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 40 94 1 0 0 0 0 41 95 1 0 0 0 0 41 96 1 0 0 0 0 41 97 1 0 0 0 0 M END > 5281246 > 1.2 > 1 135 110 104 88 123 125 49 43 40 158 173 23 39 96 100 138 128 142 101 57 169 165 161 14 6 11 34 95 143 19 153 27 82 122 89 92 175 83 144 97 5 111 174 2 94 62 141 131 151 80 3 45 168 112 75 61 172 59 99 17 105 8 7 48 164 109 50 103 4 170 28 47 46 32 137 44 166 64 107 124 18 41 114 37 79 76 119 130 52 67 66 38 156 70 84 93 132 140 54 24 162 42 163 115 102 20 63 146 77 147 13 90 25 139 9 159 167 16 72 129 12 30 22 106 65 91 87 58 60 68 31 10 21 15 26 86 149 118 157 85 56 152 134 108 160 51 121 55 53 116 69 154 73 176 74 71 148 120 98 155 133 36 145 33 35 126 127 150 117 81 171 29 78 113 136 > 44 1 -0.56 13 -0.28 14 0.14 15 -0.15 16 0.14 19 -0.14 2 0.42 20 0.14 21 -0.28 24 -0.15 25 -0.15 26 0.14 27 -0.15 28 -0.15 29 -0.14 3 0.14 30 -0.14 31 0.14 32 -0.15 33 0.14 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.14 4 -0.28 40 -0.15 41 0.14 48 0.15 62 0.15 75 0.15 76 0.15 8 -0.29 80 0.15 81 0.15 85 0.15 89 0.15 9 0.56 90 0.15 91 0.15 92 0.15 93 0.15 94 0.15 > 11 > 10 1 1 acceptor 1 14 hydrophobe 1 31 hydrophobe 1 33 hydrophobe 1 41 hydrophobe 3 16 22 23 hydrophobe 3 3 11 12 hydrophobe 5 1 2 4 8 9 rings 6 16 17 18 19 20 21 rings 6 2 3 4 5 6 7 rings > 41 > 0 > 2 > 8 > 0 > 0 > 1 > 1 > 005095DE00000001 > 107.0903 > 50.854 > 12013929 2 11455888057335288918 12559415 90 18335136458015620677 14251920 1 18408603652152102238 14251920 17 18343582949933063686 15061470 23 18411138030421818381 15219723 13 10737280247223269256 15343295 20 17917993876827815963 16728433 110 18334295371187272110 21133665 82 15267337432790533053 23581129 1 18409448081029080926 3092352 35 12324247174883874705 54131252 152 11314314958610162649 59584819 99 18115309021410306924 9663363 56 17603304847299094124 > 837.89 94.64 2.03 1.31 43.55 0.56 0.18 31.9 10.03 4.58 -0.33 -2.74 0.25 1.14 > 1721.064 > 484.8 > 2 5 10 $$$$