5281516 -OEChem-09042107203D 39 38 0 0 0 0 0 0 0999 V2000 1.5567 1.9590 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9514 1.5541 -0.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5375 0.8388 -0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1804 0.4154 1.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6191 0.5468 0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2369 -0.6541 1.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3118 0.2065 -1.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1366 -0.6514 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6212 -0.0712 0.9669 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7861 -1.5158 1.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1334 -1.2531 -1.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6151 -0.3903 0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5053 -1.4419 -0.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8905 0.3177 0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9832 0.1394 -0.5243 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6384 2.3679 0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1839 2.7791 -0.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8950 1.2251 -1.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5815 2.4528 -0.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0014 0.9168 1.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7004 0.8633 1.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0417 -1.4301 0.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1467 -1.1628 2.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6632 -0.2754 -1.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3502 0.9704 -2.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0858 -0.5381 -1.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8195 0.6926 1.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2665 -2.4768 1.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7691 -1.0535 2.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8329 -1.7049 0.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5699 -2.1922 -1.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6906 -0.6097 -2.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1592 -1.4694 -1.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2683 -2.2158 -0.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5433 -1.9571 -0.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6377 -0.9935 -1.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9570 1.0705 1.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8729 0.7317 -0.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0323 -0.5798 -1.3335 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 16 1 0 0 0 0 1 17 1 0 0 0 0 2 5 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 4 20 1 0 0 0 0 5 8 2 0 0 0 0 5 21 1 0 0 0 0 6 9 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 2 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 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 2 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 M END > 5281516 > 0.8 > 1 7 112 40 77 253 134 260 46 67 285 33 298 68 266 179 234 59 90 83 42 64 229 294 102 173 136 284 290 213 62 87 39 24 224 69 254 116 188 141 138 89 17 228 117 258 212 81 190 203 220 48 21 197 158 127 251 28 252 131 223 79 282 30 128 14 50 88 106 177 242 80 236 180 71 287 35 38 207 167 199 151 25 246 86 82 189 58 195 3 63 168 43 95 109 268 244 219 237 170 240 169 221 146 5 200 161 205 191 55 156 239 45 181 184 209 270 155 32 269 247 26 194 165 121 31 278 111 230 23 186 145 150 261 153 75 120 192 15 152 132 84 273 185 118 147 34 100 255 129 76 8 66 263 233 259 108 119 267 18 105 53 10 49 72 143 103 166 9 98 249 215 164 225 218 126 183 222 250 142 292 97 56 175 243 60 122 133 139 78 160 37 61 227 51 149 283 210 235 16 216 202 154 241 204 187 272 22 73 54 257 182 125 137 171 12 276 162 6 144 74 41 148 211 52 85 277 248 198 114 293 65 19 113 157 281 4 174 232 2 93 217 104 11 99 101 36 96 288 135 178 280 70 286 245 29 91 196 130 163 176 123 57 271 256 110 265 44 262 27 47 107 214 94 201 172 206 297 296 140 124 274 20 193 231 264 208 92 159 289 291 238 13 115 275 279 226 295 > 21 1 0.14 10 0.14 11 0.14 12 -0.14 13 0.14 14 -0.15 15 -0.3 2 0.14 20 0.15 21 0.15 27 0.15 3 -0.28 37 0.15 38 0.15 39 0.15 4 -0.29 5 -0.29 6 0.28 7 0.14 8 -0.28 9 -0.29 > 6 > 5 1 13 hydrophobe 1 15 hydrophobe 1 7 hydrophobe 3 8 10 11 hydrophobe 4 1 2 3 5 hydrophobe > 15 > 0 > 0 > 2 > 0 > 0 > 1 > 1 > 005096EC00000001 > 17.4843 > 25.395 > 11132069 177 13901908929308239213 11796584 16 18343865532579339623 11858739 19 17989209213659784991 12670545 2 18334295349238182066 12916748 109 13118002197121386246 13167823 11 18341894147001247175 13533116 47 16271653286812448014 13544592 145 17458344147935444672 13897977 58 12107787406854506019 14251717 144 18412267233459516610 14251752 14 16298380228608799530 14366163 111 13912612671078663886 14573314 32 17821726117812280053 14787075 74 12175610785418270923 15183329 4 18410012096656540085 15239154 128 11530475649077120343 15531645 54 17967249776241446585 15880784 105 11599734977859633533 17349148 13 17346891047842217477 17834072 14 18202569487868900095 17834072 8 18040718060761512257 18186145 218 17095517448109728633 18222031 100 18272941488254026366 20369508 70 18259982678542468664 20621476 91 14763763335217849863 20645477 70 18336272327010763258 20832881 197 18186800249332940760 21354914 41 18040154024513798097 21354914 88 18343304747336362664 21652331 79 11674876714692841415 21728266 224 17203600519478777831 22079108 93 8934992659914123477 2215653 11 18113337500783028483 22854114 59 11167945753187505329 23402539 116 17989204824826135793 23557571 272 15553907519238061065 23559900 14 17988360481072868016 300161 21 18271242828261378744 32948 21 17313101930096850164 4072396 5 17060339604460701461 5207 123 18340211778309780718 522135 26 17821730546224177400 5374978 207 14549022065603400546 573450 72 17846502530249616163 59682541 35 11815598801311095007 59682541 52 18042107822390899599 6333272 397 13039187000814523752 633830 44 17604143839322534129 8988823 20 17632848742218257824 960060 61 18113627789443918630 9882013 296 12175626165548451851 9971528 1 18334572477581524816 > 308.69 12.3 1.59 1.26 7.55 0.21 0.13 -3.55 0.86 -1.65 0.15 -0.39 -0.32 -0.44 > 581.361 > 193.3 > 2 5 10 $$$$