4387 -OEChem-04252407133D 35 34 0 1 0 0 0 0 0999 V2000 -4.0194 -0.2362 1.8899 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7407 1.1297 0.2303 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9637 1.0278 -0.3067 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9735 -0.5927 -1.7223 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0673 0.0978 0.1820 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7788 2.4010 -0.4153 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1430 -1.1896 -0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2915 0.0737 -0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6529 -0.9783 -0.3484 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1939 -0.1773 -0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1983 0.0902 0.5823 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3377 1.1194 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5025 0.3142 0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1884 -0.9862 0.7082 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9871 -2.0935 -0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9614 -1.5717 0.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7974 -1.9717 -0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4140 0.4473 -1.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6356 0.8719 0.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1875 -1.9094 -0.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3340 -0.5362 0.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5555 -0.9582 -0.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4527 1.8652 -0.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5328 0.2963 -1.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5833 -1.2771 -2.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7097 1.0657 1.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9264 0.6649 -0.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2618 -0.8026 0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8039 -1.3257 1.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5405 -2.9889 -0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9321 -2.3693 -0.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3512 -1.7863 -1.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7573 2.6588 -0.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1299 3.1360 -0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3718 0.4550 2.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 35 1 0 0 0 0 2 11 2 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 3 23 1 0 0 0 0 4 9 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 12 2 0 0 0 0 5 13 1 0 0 0 0 6 12 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 13 14 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 M END > 4387 > 0.8 > 1 62 305 338 313 268 140 41 363 61 150 105 60 368 19 375 315 352 145 88 74 246 57 160 142 165 346 293 261 210 85 27 53 113 297 357 320 106 18 298 229 94 58 226 110 7 280 350 35 166 86 248 270 90 217 231 178 13 163 377 225 68 303 138 198 93 103 335 115 9 123 208 349 223 244 364 22 358 327 227 203 59 204 83 180 242 97 33 54 253 116 21 128 366 20 73 331 334 49 378 336 319 287 38 127 44 99 282 341 184 32 252 285 281 42 189 119 240 14 379 117 183 98 79 220 81 10 146 260 192 186 233 276 12 109 200 148 190 345 50 230 317 170 157 274 30 132 207 197 4 239 56 104 151 195 129 143 77 328 182 263 51 45 337 272 29 156 120 273 201 137 256 34 222 196 193 66 318 221 321 111 299 333 311 359 356 82 171 134 213 67 247 176 153 264 122 343 71 75 149 152 277 47 139 332 87 238 194 234 199 135 202 130 118 24 271 25 124 214 23 245 312 380 2 316 31 185 69 89 241 243 133 141 251 154 114 11 342 266 370 323 95 369 360 205 258 215 161 172 39 288 310 121 175 290 367 284 206 292 15 96 371 301 173 8 269 43 36 235 46 6 262 72 279 101 265 17 40 102 324 147 52 209 16 55 381 361 219 155 339 179 84 3 340 294 347 295 92 224 37 159 125 64 5 126 296 302 254 136 325 355 211 76 48 80 314 228 286 63 168 255 91 372 300 169 70 304 362 275 26 322 249 257 167 232 348 329 187 373 107 237 177 267 365 162 259 174 236 181 330 326 344 283 65 108 112 289 212 158 250 306 144 188 164 376 100 78 374 354 309 308 191 278 291 216 218 131 351 28 353 307 > 17 1 -0.65 10 0.37 11 0.66 12 0.55 13 0.25 2 -0.57 23 0.4 24 0.36 25 0.36 3 -0.82 33 0.4 34 0.4 35 0.5 4 -0.99 5 -0.7 6 -0.85 9 0.33 > 8 > 9 1 1 acceptor 1 15 hydrophobe 1 2 acceptor 1 3 donor 1 4 cation 1 4 donor 1 6 donor 3 1 2 11 anion 4 3 5 6 12 cation > 15 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 0000112300000001 > 16.4513 > 45.785 > 10680689 15 15502372344487467957 10912923 1 17845936337274243024 11128504 68 12324247165555617554 12596602 18 16702012098370137690 13675066 3 17822571710883799989 14251718 22 11169920480429248786 14251758 9 18341615862873825821 14252887 29 18410005529978410466 14455015 7 17894635842104610802 15375358 24 14045742638217633068 15531645 54 18336263449070749861 15885798 251 18409448064387249340 17834072 8 18040426677232050503 17844677 252 16225766324178026068 18186145 218 17530959224143470473 19489759 90 16272207479258824499 20281475 54 18338796835350889062 20325693 3 14923939046944150743 20645477 70 18261385693876058198 21728266 224 16844995910086336975 2297311 6 15791453716974899695 23016692 55 18271255928697635174 23402539 116 17988917869006775869 23532345 12 18201719561228008768 23557571 272 14333145064891614752 23590187 198 18131068216697361046 2838139 119 18340481167977241781 328317 168 10447923979922804998 42 15 18272931618181757682 5104073 3 18271247230460277179 5312625 73 10737584824802165310 573450 72 17489867154698804543 633830 44 17531239603845342389 90127 26 17168136871257220565 9841814 1 17895462701251823344 9971528 1 18412257351013958208 > 277.03 13.05 1.73 1.06 2.77 0.27 0.14 -3.49 1.87 2.12 -0.3 -1.32 -0.15 -0.53 > 519.695 > 171.9 > 2 5 10 $$$$