5086400 -OEChem-09042105513D 57 60 0 1 0 0 0 0 0999 V2000 -1.1340 0.1628 1.4380 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5601 -3.1128 -0.6956 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3282 1.4333 -0.5820 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2790 -1.3053 -2.7836 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5650 -2.2244 1.3702 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4812 -1.1354 1.4661 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6629 -1.4274 0.7581 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0947 -3.4414 0.5899 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5375 -1.2095 0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3581 -0.0784 0.8668 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4378 -2.1748 -0.6552 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2242 0.9077 0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8638 -1.8358 0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5939 -0.2882 0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5175 -0.3191 -0.7372 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3500 -2.1920 -1.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4340 0.5070 -0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7513 -0.8561 -0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8706 2.3489 0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3920 -1.2671 -1.7501 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6288 0.6778 -0.7586 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 2.8903 -0.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8631 0.1964 -0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8946 3.4018 -0.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4562 0.7364 1.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2267 3.9249 -1.9321 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0530 3.4957 0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6898 0.2022 1.7156 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8960 1.9823 1.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8910 -2.5198 2.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0488 -1.2315 2.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3304 -3.9902 1.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9248 -4.1369 0.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1220 -2.8864 0.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6856 0.4602 1.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2475 -2.9356 -2.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6971 -1.1654 -0.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7854 2.9445 0.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3409 2.5132 1.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9144 0.8992 -1.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2613 1.6390 -0.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7073 2.8610 -1.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1059 0.9744 -0.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3217 -0.6961 -0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0334 -2.0275 -3.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6767 3.3470 -2.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8868 3.8590 -2.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0513 4.9756 -1.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0422 4.5273 0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3622 2.8422 1.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9806 3.2104 0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0755 -0.6841 1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4810 0.9588 1.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4716 -0.0807 2.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8213 2.1105 1.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0418 1.9506 2.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4161 2.8664 1.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 17 1 0 0 0 0 3 43 1 0 0 0 0 4 20 1 0 0 0 0 4 45 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 30 1 0 0 0 0 6 9 1 0 0 0 0 6 31 1 0 0 0 0 7 10 2 0 0 0 0 7 13 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 12 19 1 0 0 0 0 13 18 2 0 0 0 0 13 34 1 0 0 0 0 14 15 2 0 0 0 0 14 35 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 16 20 2 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 18 37 1 0 0 0 0 19 22 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 21 23 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 24 2 0 0 0 0 22 42 1 0 0 0 0 23 25 2 0 0 0 0 23 44 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 M END > 5086400 > 0.8 > 1 77 83 27 179 57 120 81 122 138 51 70 90 144 132 95 110 45 18 111 22 174 15 14 154 11 91 124 59 103 165 16 152 24 106 75 86 66 139 2 156 48 71 93 49 119 73 109 160 134 116 113 87 17 173 32 43 28 130 44 74 53 164 19 142 68 169 159 31 129 26 4 115 163 172 171 166 158 79 125 62 151 137 76 150 112 13 69 147 146 54 100 6 33 37 20 178 84 99 97 149 136 170 155 72 176 38 8 167 63 34 102 50 21 161 40 92 30 96 47 36 10 145 101 121 105 148 108 133 56 104 7 67 114 9 61 131 123 88 64 126 3 25 135 52 107 39 140 29 35 175 118 55 42 98 168 94 60 5 58 23 157 162 80 141 12 46 143 177 128 153 85 82 89 78 127 41 117 65 > 37 1 -0.36 10 0.08 11 0.08 12 -0.14 13 -0.15 14 -0.15 15 -0.14 16 -0.15 17 0.08 18 -0.15 19 0.28 2 -0.36 20 0.08 21 0.28 22 -0.29 23 -0.29 24 -0.28 25 -0.28 26 0.14 27 0.14 28 0.14 29 0.14 3 -0.53 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.53 42 0.15 43 0.45 44 0.15 45 0.45 5 0.14 6 0.42 7 -0.14 8 0.28 9 -0.14 > 4.6 > 10 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 3 24 26 27 hydrophobe 3 25 28 29 hydrophobe 5 1 5 6 7 10 rings 6 2 5 6 8 9 11 rings 6 7 10 12 13 17 18 rings 6 9 11 14 15 16 20 rings > 29 > 0 > 2 > 0 > 0 > 0 > 1 > 8 > 004D9CC000000001 > 76.1697 > 51.142 > 10256941 240 17463383068182636772 10498660 4 18263089829746318935 10675989 125 17467054264862068893 10838868 49 18044623517742750232 10930396 42 18049127212039009272 11725454 13 18201429273421661506 12035758 1 18337965596487353603 12128747 34 18190454970930126882 12156800 1 15216626890031459069 12166972 35 16878227570655852069 12596602 18 16660650695578356712 12838863 1 18337375141189204903 13402501 40 18343016705407975912 13911987 19 16988003937513913872 14081887 123 18335988549684162556 14117953 113 18261954055198623013 14725015 67 18262511611105259929 14790565 3 17476366003042039329 17818456 19 18113896018810372050 18769570 83 18260826016376402217 19319366 153 13470407734593311916 20600515 1 18114186375272931780 21591340 35 16970815998103240920 22182313 1 18127998423172156010 23402539 116 18410285943270186063 23559900 14 18270139936995897414 238 59 15586244951265277901 238918 7 18343579608501404476 25019877 29 17560803298236797855 4371632 12 13036346034905394370 469060 322 18116743801202289489 508706 21 18338248076322984532 5171179 24 17979917108103638798 57307002 19 18336531759962999717 6004065 56 18200302359907928693 7226269 152 18113333124369544472 9981440 41 18261114071481082971 > 573.33 10.62 4.4 1.8 11.21 2.79 -0.65 2.4 3.5 -2.61 -1.18 2.05 -0.17 1.84 > 1245.887 > 312.9 > 2 5 10 $$$$