25202482 -OEChem-12171809323D 39 40 0 1 0 0 0 0 0999 V2000 -1.1929 -0.2392 -0.1985 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5315 -0.0301 -0.8592 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2901 0.5329 -1.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1885 0.4660 1.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5589 -1.6342 -0.2417 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3344 0.7733 0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6578 0.8073 1.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9299 -1.5375 0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3235 -2.5713 0.6594 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4647 1.4330 -0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7781 -0.6048 -0.7259 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2033 -0.5035 -0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9058 0.6036 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3361 0.4918 0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3891 2.0128 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0217 -0.8682 -1.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9400 0.0705 -2.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1322 1.6053 -1.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5974 1.3873 1.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7679 -0.1107 1.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6157 -2.0259 -1.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7472 1.7746 1.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0958 0.0333 2.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3623 -2.5466 0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0251 -1.2222 1.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2658 -2.2852 1.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3837 -2.6161 0.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9238 -3.5885 0.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9010 1.3966 -1.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9739 2.0190 0.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3173 0.3819 -0.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7819 -0.9907 -1.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7106 -1.4645 -0.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4465 0.9180 1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9969 1.0346 -0.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6824 -0.5463 0.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0073 2.6066 -0.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4340 2.4740 0.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3582 2.0929 -0.3652 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 4 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 7 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 10 2 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 11 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 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 > 25202482 > 0.6 > 1 209 124 230 231 273 140 181 206 210 100 212 32 274 139 96 24 39 52 136 13 78 242 258 160 264 192 173 108 70 85 10 288 128 129 119 269 159 49 26 92 84 98 110 196 254 58 15 57 213 224 22 272 266 198 8 149 175 252 116 157 99 115 257 220 75 62 6 256 232 106 204 205 262 82 223 185 138 171 260 184 47 279 86 97 182 249 218 79 14 250 238 42 225 120 226 276 202 44 90 243 154 155 281 145 146 292 104 233 255 123 178 16 147 142 65 156 91 239 282 214 165 111 109 194 200 246 235 102 180 291 265 117 215 236 203 33 11 89 241 183 278 93 28 199 76 27 261 132 19 125 176 20 228 51 158 290 29 189 219 130 64 221 105 275 174 37 263 222 31 169 73 162 53 112 41 259 61 43 285 253 172 103 59 247 67 166 2 60 234 170 134 168 227 237 191 121 94 35 114 118 177 179 77 148 268 38 216 188 80 187 21 9 137 83 167 133 284 5 72 144 280 4 163 289 46 3 286 207 54 267 271 36 71 143 17 63 74 229 217 131 23 270 56 211 190 150 95 277 55 127 107 153 45 193 135 164 141 12 283 48 101 88 201 113 50 245 152 18 195 240 66 287 25 251 197 122 208 81 69 248 68 151 87 244 186 34 126 40 7 161 30 > 19 1 -0.19 10 -0.3 11 0.14 12 -0.29 13 -0.28 14 0.14 15 0.14 16 0.1 17 0.1 18 0.1 2 -0.06 29 0.15 3 -0.2 30 0.15 33 0.15 4 0.09 5 0.09 6 -0.18 7 0.14 > 4.6 > 4 1 9 hydrophobe 3 13 14 15 hydrophobe 4 5 8 11 12 hydrophobe 6 1 2 3 4 6 7 rings > 15 > 0 > 3 > 0 > 0 > 0 > 1 > 1 > 01808F3200000001 > 28.5375 > 20.297 > 11132069 177 17749680605849600031 11725454 13 16589679341544985711 12119455 92 17967530138816300927 122479 349 18411139160146046654 12507557 5 18339357582677391880 12633257 1 18261383473641781656 12824470 246 12902697020166440241 13764800 53 18342468074738154994 14123255 52 18410010996543330656 14123260 362 18059583507146347752 14787075 74 18272090543653437299 15239191 94 11746933209461591536 15342168 16 18408329890546388925 15775835 57 18260265248440446922 16945 1 15792312388316931143 1813 80 8502371195735794378 18186145 218 18271251512627073270 18219364 16 18334576849773459356 20112054 13 18261395520302191644 20300324 65 17060616711329136328 20374829 77 10303814263366285012 204376 136 18335144180408958211 20449540 30 18199754806794662675 20645477 56 18333169466473921614 20671657 53 12751235879004722386 20871999 31 15625932145312389013 21486144 27 18411424986035554206 21524375 3 18342457015170928814 22079108 93 18341625810635184179 22646028 28 8070025571357416256 22926399 37 18130504150347828809 23227448 37 18341332292100917293 23402539 116 18201709661475935364 23403322 49 10087649190940525380 23500284 214 18411141337668072450 23557571 272 18058456572194909902 23559900 14 18272934895632597534 27216 239 18260834850971090896 328317 168 18413103961428114813 4028521 119 17988923344921344616 4340502 62 18335994077965994211 465052 167 8213841722462252601 474 4 18343021081984509156 633830 44 17843979043821556237 81228 2 17898588710676369018 > 308.69 8.66 2 1.13 8.04 0.85 -0.03 -5.12 -0.76 -0.25 -0.28 -0.66 -0.13 0.18 > 620.919 > 183 > 2 5 10 $$$$