10104370 -OEChem-12171808063D 39 39 0 1 0 0 0 0 0999 V2000 -1.0478 0.4709 0.1590 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0800 0.5482 1.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7578 0.4342 -1.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0351 -0.6493 1.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0797 1.6133 0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5216 -0.9933 -0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9452 -0.4839 -1.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3826 1.2668 0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9634 0.4399 -0.7631 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6838 -1.9386 -0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4906 2.8856 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4403 0.1982 -0.6102 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0585 -0.8348 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5452 -1.0141 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2516 -1.9431 0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5073 -0.4767 0.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6756 1.4674 1.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5821 0.5802 2.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0425 0.1033 -1.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1090 1.4251 -1.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8895 -0.4297 1.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5302 -1.5290 1.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3355 -0.7394 -2.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5013 0.7181 1.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9751 2.1848 0.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8107 0.9792 -1.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4282 -0.5068 -0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4320 -2.8884 0.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9717 -2.1560 -1.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5554 -1.5113 0.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2171 3.7077 0.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5346 3.1486 -0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0703 0.9783 -1.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8563 -1.9477 -0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0879 -0.1937 -0.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8460 -1.0425 1.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1802 -1.7421 0.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5957 -2.1211 1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3860 -2.8689 0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 1 16 1 0 0 0 0 2 4 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 7 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 8 1 0 0 0 0 5 11 2 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 12 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 2 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 M END > 10104370 > 0.6 > 1 144 133 85 30 173 143 171 99 157 45 204 201 195 33 186 114 210 155 185 126 46 91 78 196 205 153 110 65 108 167 156 100 145 121 127 212 111 124 13 72 41 82 208 53 102 34 47 187 35 93 197 16 40 134 83 76 136 75 161 209 115 106 66 58 176 163 18 181 120 105 122 89 90 44 101 202 26 194 57 128 141 193 166 86 103 92 79 190 191 10 117 113 25 168 152 165 4 142 107 97 55 129 206 160 131 211 67 132 154 135 50 164 73 69 7 29 43 189 27 139 49 17 177 188 182 64 3 56 180 198 6 21 54 118 24 48 116 2 94 170 81 68 149 130 179 70 5 19 63 158 28 140 80 192 98 183 203 12 32 207 159 71 151 200 104 184 84 112 87 178 74 8 109 59 62 52 147 88 95 175 96 42 39 9 77 119 11 31 20 51 60 199 123 61 38 150 169 172 36 146 37 14 15 22 174 23 125 137 162 138 148 > 18 1 0.14 10 0.14 11 -0.3 12 -0.29 13 -0.28 14 0.14 15 0.14 23 0.15 3 0.14 31 0.15 32 0.15 33 0.15 4 0.14 5 -0.28 6 -0.28 7 -0.29 8 0.14 9 0.14 > 4.8 > 4 1 11 hydrophobe 3 13 14 15 hydrophobe 4 5 8 9 12 hydrophobe 6 1 2 3 4 6 7 rings > 15 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 009A2E3200000001 > 14.8982 > 20.299 > 11046707 91 18272371949425127432 11137873 295 18186804673196559073 12363563 72 18410298020802423596 12553582 1 18340781385383240006 12633257 1 15123504852070173123 12824470 246 18413108346610790849 12892183 10 15482406269351031463 13583140 156 13686292452791044677 14123255 52 8935003676457615582 14123260 362 11386369231287345151 1420 369 18341897376927579614 14251764 38 10811071835971304366 15342816 4 18341344378249560836 15375462 189 18273497866738614768 1798214 20 18333446538935314178 1813 80 18200327600781887509 18186145 218 14201406009741891732 19107657 9 8430316818438128758 19784866 240 18410859888645853471 200 152 18260267438805137614 20112054 13 10663824091384086875 20281475 54 18410860983535615504 20361792 2 18341893021514197869 20374829 77 18334852818475340107 20645477 70 18116144648410405457 20671657 53 18339364175130424585 20871998 22 18340480183479963633 20871999 31 16515680039957820783 22485316 2 18411139147044925288 22646028 28 18410856547103235686 231179 274 10447932771889612934 23402539 116 18335984181976157140 23402655 69 12901538044679319446 23403322 49 18334292054639329342 23526113 38 17896035619128071225 23559900 14 18260821618752351828 25 1 10737278065295012692 270888 7 9079123253864149046 27216 239 11095876086291875063 351380 3 18343022211429422766 4028521 119 12685090393053483966 4072396 5 16701757046321979351 465052 167 18198349640157880671 4921388 177 15936422134262807563 5262128 65 16081665429853408774 76465 3 18412262860786904042 7970288 3 18413107273049373622 83771 10 18411702109867417740 85463 6 17988915656876786502 > 308.69 9.71 2.24 1.14 7.14 0.87 0.01 -7.94 -0.2 -0.33 0.26 -0.77 -0.03 -0.49 > 603.135 > 185.7 > 2 5 10 $$$$