403919 -OEChem-09042107183D 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 > 403919 > 0.6 > 1 161 139 143 157 175 158 128 118 211 192 28 130 150 207 21 134 71 217 145 39 81 180 107 13 174 230 195 120 76 215 20 119 84 204 79 87 163 137 65 80 209 75 83 4 229 185 146 9 101 132 49 14 227 213 41 203 121 173 179 222 67 93 183 86 50 164 171 122 224 197 142 188 226 15 52 165 90 17 30 92 12 42 22 198 225 112 160 60 127 219 168 109 24 235 114 136 10 99 196 45 214 234 218 70 43 138 11 236 232 59 32 125 63 29 58 152 85 77 73 51 2 78 7 135 47 3 96 167 151 182 194 154 169 6 184 117 172 23 105 19 144 206 199 223 54 55 147 200 25 111 91 129 181 187 110 100 69 68 131 220 94 98 57 228 18 82 186 108 191 74 208 27 176 64 201 156 35 44 38 56 126 133 97 141 166 149 8 123 26 95 159 37 16 231 62 189 221 72 115 202 48 31 205 88 34 237 148 102 46 61 36 153 104 33 233 177 193 53 190 66 113 140 40 5 216 162 155 210 89 106 178 103 124 212 116 170 > 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 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 000629CF00000001 > 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 $$$$