178033 -OEChem-04232404263D 42 41 0 1 0 0 0 0 0999 V2000 -0.4668 -1.2430 -1.2898 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1157 -1.7377 -0.0907 P 0 0 2 0 0 0 0 0 0 0 0 0 -2.7577 -0.4228 0.6100 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7359 -2.7800 0.9277 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0695 0.2134 0.0392 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0563 -0.2601 -0.8991 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0485 1.9736 0.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7943 -0.6550 -0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2763 0.6309 -0.6754 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3909 -0.8272 1.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1987 0.6761 -0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6078 3.1541 -0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 2.2301 1.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9637 1.7120 -1.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3974 -0.3277 2.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4294 -2.3368 -1.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7669 0.5345 -1.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4335 -1.1055 -1.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6156 1.8759 1.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3985 0.1859 0.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9458 -1.4966 0.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7712 -0.2127 -1.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9983 1.0772 0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7648 -1.7416 0.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5184 -1.0969 1.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6370 0.7374 -1.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2514 0.5078 -0.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0623 3.2984 -1.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6638 2.9942 -0.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5353 4.0804 0.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4893 3.1741 1.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9523 2.2882 0.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2044 1.4361 1.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4733 1.3155 -2.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3441 2.5088 -1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8977 2.1744 -2.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4108 -0.2624 1.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1132 0.6489 2.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4459 -1.0292 2.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6878 -1.5991 -1.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3244 -2.5525 -0.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1186 -3.2566 -1.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 16 1 0 0 0 0 3 11 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 14 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 15 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 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 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 M END > 178033 > 0.8 > 2 172 280 85 128 251 346 321 50 236 310 77 297 107 48 329 174 249 18 129 323 9 160 30 146 54 312 339 349 59 317 281 19 155 274 55 278 161 46 185 14 344 102 320 181 244 58 262 15 52 70 122 243 275 268 191 112 232 75 259 318 117 60 151 167 229 29 138 254 45 352 265 204 217 20 284 197 51 195 65 188 96 111 10 333 40 289 79 73 240 142 343 269 89 308 270 211 247 22 83 288 165 7 42 199 194 338 139 82 131 212 193 342 34 6 241 148 279 325 263 64 182 239 170 104 147 178 108 67 245 311 57 233 304 264 282 168 260 183 118 347 345 119 84 335 303 189 115 340 69 319 97 252 26 225 301 266 210 238 276 175 256 99 242 287 216 132 350 137 180 246 331 116 11 277 314 120 186 8 94 100 201 222 176 237 353 203 32 206 196 98 21 227 124 127 92 334 136 224 145 218 141 302 154 272 293 298 330 258 164 39 152 166 230 341 261 36 113 253 177 38 90 221 91 1 44 250 35 153 156 190 267 143 66 33 294 110 202 171 309 17 88 3 300 324 61 133 351 5 47 336 337 296 80 78 53 326 71 286 114 103 223 43 215 149 130 105 255 306 290 173 332 121 159 109 248 207 295 307 123 322 27 134 28 192 208 228 169 257 235 200 209 283 292 198 76 24 348 305 49 150 328 327 126 234 219 285 13 41 291 179 16 271 313 316 25 163 101 158 12 214 157 315 95 4 56 86 213 299 220 87 74 23 125 72 68 226 31 37 162 187 140 231 63 93 135 205 144 81 273 106 184 62 > 10 1 -0.48 10 0.27 11 0.28 2 1.22 3 -0.55 4 -0.7 5 -0.81 6 0.27 8 0.23 9 0.27 > 9 > 2 1 5 cation 3 7 12 13 hydrophobe > 16 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0002B77100000002 > 12.3212 > 10.148 > 12788726 201 18337954609739872883 14957384 54 18042685005185347228 17834072 32 18338245851351077301 18186145 218 16486983920487041334 19078846 21 18408878547586997052 20681651 13 17023458771650546962 21427221 339 18042118761350433450 21524375 3 18126001568685443863 2306618 200 18114444722304388767 23402539 116 18272362123046935007 23503958 25 17988646345569250568 23532345 12 18335130991255371770 23557571 272 17846232089017645175 23559900 14 18057611967028982926 23598291 2 18259701203449823830 3268164 11 17774998029146775479 341906 21 18343014497952722800 7615 1 18187640332209203198 > 320.25 9.4 3.21 1.57 7.08 0.84 0.14 3.17 0.51 -5.1 -0.1 1.86 -0.04 -1.68 > 559.085 > 214.8 > 2 5 10 $$$$