19633 -OEChem-10271507123D 36 35 0 0 0 0 0 0 0999 V2000 4.0939 -1.7207 0.0900 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3908 1.9776 -0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2712 1.0438 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7823 1.5235 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7749 -0.4115 -0.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6169 0.4853 -0.8479 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0530 0.3993 -0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2263 0.2481 -0.6143 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1613 0.7887 1.4797 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6485 -0.8886 -0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2161 -0.4962 0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0793 -2.1315 -0.7543 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7306 -0.9861 1.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5355 0.1684 0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3912 2.1098 -1.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1861 2.9687 0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8070 1.4856 1.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5014 2.3027 -0.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5590 -1.0244 0.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9047 -1.1262 -1.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5173 0.7180 -1.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3139 0.9323 -1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9245 1.1332 0.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2050 0.2694 -1.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8873 0.0343 1.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 1.7112 2.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8309 0.4573 1.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4617 -2.9829 -0.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1269 -2.3607 -0.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9822 -2.0182 -1.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7874 -0.0291 1.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6395 -1.5282 1.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8733 -1.5465 1.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4171 0.8650 1.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 0.6997 -0.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2766 -0.5872 0.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 6 2 0 0 0 0 3 9 1 0 0 0 0 4 8 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 11 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 10 2 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 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 M END > 19633 > 0.8 > 2 151 133 166 124 299 221 218 22 281 54 161 129 160 219 277 138 128 12 103 148 18 182 280 286 3 191 44 282 158 48 28 266 131 214 20 179 154 97 117 194 222 86 237 156 85 126 244 11 145 152 262 153 6 150 169 66 199 201 23 231 230 193 294 122 216 141 87 47 250 290 67 119 104 43 291 57 203 142 62 118 249 183 171 31 252 101 84 268 224 52 27 146 37 96 53 93 256 105 271 26 55 264 88 211 40 184 296 274 83 295 107 70 208 149 13 135 71 188 112 162 287 300 173 220 289 77 74 248 75 144 240 50 195 140 235 258 120 175 204 246 272 267 72 210 233 15 288 115 196 189 181 260 69 24 91 81 46 186 242 174 102 139 215 78 114 73 243 168 227 51 116 159 98 198 263 245 254 45 39 106 301 202 298 92 123 276 100 59 108 110 164 213 130 121 134 232 80 205 147 79 178 58 89 226 283 284 30 56 9 167 41 65 163 255 136 278 33 165 187 293 38 1 60 16 197 4 155 61 292 7 127 34 253 251 17 228 10 94 36 90 109 234 137 111 239 32 273 285 185 207 35 261 223 99 200 265 259 157 14 95 217 76 25 275 8 176 236 68 143 238 132 229 209 212 279 113 192 170 297 257 177 206 180 172 247 63 125 49 225 190 269 64 82 19 241 5 270 42 21 29 > 16 1 -0.57 10 -0.28 11 0.45 12 0.14 13 0.14 14 0.06 2 0.14 21 0.15 24 0.15 3 -0.28 4 0.14 5 0.14 6 -0.29 7 0.06 8 -0.29 9 0.14 > 6 > 4 1 1 acceptor 1 9 hydrophobe 3 10 12 13 hydrophobe 4 2 3 4 8 hydrophobe > 14 > 0 > 0 > 0 > 1 > 0 > 1 > 3 > 00004CB100000002 > 13.116 > 20.318 > 11046707 91 18341611538200422383 13167823 11 18334294219703727722 13237642 15 18343577452338144664 14123255 352 10375877363795041867 14123260 362 8646773304812023743 14251740 79 16515973665355087387 14251752 14 17895181196283759399 15239154 128 10592036964664756594 17834072 14 18113903770983299706 17834072 33 18259990383887994500 18186145 218 15719395065884549549 18785283 64 17843102960862358784 19784866 170 15338851836547872433 200 152 17894349981924027620 20112054 13 13830140477058927545 201361 129 11240007732545675228 20621476 91 18128516331893007442 20645477 70 12829488096153099480 20871999 31 18040984125912815925 21061003 4 17346875650442821777 21079973 296 18411981368767376820 21673915 165 18410853252937634046 21728266 224 18261096453355779522 22485316 2 18336262349611908532 22959321 105 18410854322268095484 23402539 116 17312819355772224196 23403322 49 18335699464362694999 23557571 272 18268991994757819852 23559900 14 18335976532455286832 27216 239 11167944680194936663 32948 21 8790887410983167962 474229 33 18272366495038558806 5104073 3 18269833130216932152 59345605 10 18341326785915887934 59345606 119 18410856568235148543 7062679 117 18334580148619442782 76465 3 18411696629700086207 > 282.24 10.62 1.87 1.1 9.62 0.16 -0.36 5.24 -0.67 -1.71 0.2 -0.74 0.06 -0.05 > 528.602 > 176.6 > 2 5 10 $$$$