70597686 -OEChem-04252402333D 36 36 0 1 0 0 0 0 0999 V2000 -1.2180 -0.5983 0.2034 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5017 0.9941 1.0684 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4344 -1.4066 -0.8163 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0741 -1.4836 -0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7278 -0.1032 -0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2228 -0.2264 -0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0236 -2.8160 -0.9508 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9409 0.5385 -0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8686 1.1473 0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3247 -0.8858 1.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0470 1.1419 -1.3739 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1215 0.1107 2.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3474 1.0283 0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6288 2.5589 -1.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5648 -0.8968 -1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2279 -2.0456 0.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5797 -2.0448 -1.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2496 0.4652 0.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5848 0.4643 -1.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7208 -0.7649 -0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3642 -0.8186 0.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5252 -3.3686 -1.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0926 -2.7684 -1.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9118 -3.3900 -0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7511 1.7362 -0.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3637 1.6950 0.9261 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8439 -1.7401 1.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0574 1.2111 -1.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6747 0.5110 -2.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4404 0.2372 3.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4965 0.4730 1.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7895 2.0220 0.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8888 0.5115 -0.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6450 2.5609 -0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6702 2.9692 -2.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0137 3.2259 -0.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 8 2 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 9 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 11 1 0 0 0 0 9 13 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 12 2 0 0 0 0 10 27 1 0 0 0 0 11 14 1 0 0 0 0 11 28 1 0 0 0 0 11 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 > 70597686 > 0.6 > 1 168 283 167 246 270 164 266 290 186 5 111 272 14 232 239 128 237 274 188 104 251 83 123 285 147 221 219 8 295 103 131 277 176 192 189 61 159 269 265 213 236 191 143 53 234 298 203 77 19 69 253 193 36 235 271 173 212 15 268 259 254 125 156 115 145 264 257 2 291 71 207 185 174 288 284 26 29 179 34 244 3 105 200 119 84 280 62 79 65 43 49 194 95 249 227 25 183 152 275 134 32 184 56 127 293 20 297 54 267 220 255 202 161 278 126 282 177 35 16 205 64 37 96 66 67 39 230 243 154 175 42 162 47 45 153 198 247 18 6 241 181 286 263 294 82 190 163 22 195 216 214 106 187 132 210 211 110 122 48 217 30 166 231 117 109 281 245 118 142 38 248 201 112 130 296 59 289 72 273 92 223 252 133 182 158 81 155 151 89 256 287 99 240 75 260 208 40 120 225 196 28 169 113 148 41 57 93 206 171 250 4 85 150 31 80 140 204 55 226 74 114 165 136 170 222 172 12 262 87 178 86 46 138 108 70 149 91 21 101 238 180 63 11 7 51 88 60 135 261 139 233 137 94 242 73 141 146 129 44 258 76 229 52 224 292 124 215 102 24 17 100 90 13 50 144 121 218 27 199 68 23 9 33 209 157 116 197 98 10 228 97 78 58 279 107 276 160 > 9 1 0.05 10 -0.3 11 0.18 12 0.08 2 -0.57 27 0.15 3 0.26 30 0.15 8 0.01 > 6 > 5 1 13 hydrophobe 1 14 hydrophobe 3 1 2 8 cation 4 4 5 6 9 hydrophobe 5 1 2 8 10 12 rings > 14 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 04353C3600000001 > 5.6948 > 25.373 > 11127187 94 11671780446735450924 11221954 11 17973722467760592876 12077114 3 18261106370646333844 12173636 292 17703524232638169074 122479 349 18113894910397508340 13024252 1 16370999750166018595 14251758 9 18340758253612654002 14614273 12 18271809076565301254 14817 1 8428643538077250299 15061688 2 18042674014627690237 15295992 7 17610631808203557569 15342168 16 18129959908939756593 18186145 218 18202293494045639974 18219364 16 18342460352534688664 18927931 339 11170178862242846656 20361792 2 11819289883141098562 20645477 56 18271530883465356614 20871999 31 14045733803581058169 21296965 12 18408608032739071967 21650355 55 17314809583466302971 2306618 200 18270958067592235234 23402539 116 17749384897557005207 27216 239 18261110794193779156 4921388 177 12535352319898804844 57265010 4 16660360398638508488 59027123 10 15195571221464797816 81228 2 18125172781352273270 > 278.15 6.99 2.42 1.59 13.01 0.41 -0.59 -4.84 -1.08 -1.65 1.32 -1.68 -0.11 0.86 > 537.606 > 172.2 > 2 5 10 $$$$