191211 -OEChem-10171906203D 35 34 0 1 0 0 0 0 0999 V2000 1.1789 -0.5466 1.0067 S 0 0 1 0 0 0 0 0 0 0 0 0 0.8570 2.0061 1.3137 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0070 -0.3327 2.2397 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8062 1.1363 -0.0670 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3750 -0.0349 -0.7247 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4130 -0.7415 0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9924 -1.9867 -0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5040 2.3927 -0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3335 1.0579 0.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2833 -0.3668 -0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9786 -2.7033 0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9590 3.1108 -1.5194 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2238 -1.5587 -0.5217 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1447 -1.4325 -1.7246 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5857 -0.7397 -0.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8294 0.2823 -1.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9611 -1.0258 1.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2275 -0.0469 0.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4959 -1.7032 -1.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1825 -2.6765 -0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3671 3.0346 0.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5780 2.2048 -0.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8535 0.5609 -0.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6760 -0.2836 -1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8164 -2.0494 0.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3823 -3.5882 -0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4937 -3.0293 1.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8313 -1.6441 0.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6481 -2.4884 -0.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4809 4.0612 -1.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0845 2.5093 -2.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1097 3.3221 -1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8130 -2.2973 -1.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5703 -1.3842 -2.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7614 -0.5309 -1.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 9 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 7 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 19 1 0 0 0 0 7 20 1 0 0 0 0 8 12 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 10 13 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 M END > 191211 > 0.8 > 2 409 263 130 118 142 355 230 68 133 153 60 334 112 237 136 307 32 211 352 213 321 119 339 424 319 169 131 139 308 271 24 407 208 256 217 1 303 359 396 246 71 289 82 113 101 336 276 360 397 354 214 202 57 65 36 225 86 297 338 365 29 377 379 392 252 114 132 10 389 173 77 123 291 272 345 367 337 224 125 268 402 143 232 172 324 97 314 134 238 380 141 305 381 285 69 37 399 222 49 251 55 234 228 266 23 203 33 76 259 403 273 58 5 270 398 3 414 110 249 144 48 117 286 128 162 220 121 316 149 340 242 231 186 284 219 411 41 422 401 410 120 99 31 159 420 180 427 373 44 127 19 42 62 371 92 378 277 54 192 290 28 177 179 362 85 279 111 107 15 140 75 170 102 243 195 265 135 182 147 198 84 384 13 408 206 52 349 343 235 22 325 80 197 310 318 387 178 429 261 382 137 93 421 209 83 309 73 53 385 245 106 95 254 174 301 39 244 11 267 366 193 126 356 189 368 333 94 412 38 280 201 46 160 313 312 72 79 374 283 50 45 281 233 218 166 258 200 30 176 67 146 255 210 40 361 129 430 90 194 103 138 43 304 227 346 70 199 27 168 183 116 104 363 34 348 306 196 229 81 25 335 109 299 358 157 164 293 158 100 331 416 419 221 47 190 115 89 417 426 59 18 298 342 369 395 14 353 400 332 390 383 274 330 350 96 341 327 425 155 388 236 406 393 241 9 278 431 171 212 4 344 35 56 282 322 376 51 375 370 300 20 215 262 207 216 91 150 287 413 257 295 386 161 181 320 205 154 247 326 6 88 248 296 328 151 223 188 16 26 185 12 311 372 175 415 152 191 78 264 269 292 63 8 17 148 351 260 294 163 74 394 253 275 315 404 323 418 156 7 87 66 239 187 184 347 317 105 204 61 250 423 288 108 428 124 226 64 21 145 357 165 391 364 240 122 98 302 405 329 167 > 8 1 0.21 10 0.19 2 -0.57 3 -0.5 4 -0.66 5 0.3 8 0.3 9 0.73 > 8 > 3 1 11 hydrophobe 1 14 hydrophobe 1 3 acceptor > 14 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0002EAEB00000002 > 5.4545 > 15.223 > 11127187 94 18057045696822904252 12841375 5 17830748908077906083 14115302 16 17462251717618480855 14252887 29 18196650924398742907 14817 1 13008610977841134705 18534176 82 17842561738899813924 19766037 51 18342178877236237623 20388580 30 18192724546901137927 20645476 183 17684365057735089886 20645477 70 17613989017268606223 20711983 138 17632293424115564803 20711985 344 18262792974127730693 20871998 22 18341327911313279563 20871999 31 18197214750272304500 21061003 4 17060342881505248870 21665056 4 17833268614839773847 23557571 272 18337372903458482984 23559900 14 17841141161952190850 2748010 2 18193531554249974229 57003041 14 18272376355797829073 576247 118 18411138073493005367 7364860 26 17760086615928627085 81228 2 18265874922627343169 84936 182 8284831673239616559 88987 49 18045764711869734560 > 275.24 6.15 3.39 1.6 1.76 1.77 0.39 -7.07 -2.17 -3.12 -1.04 1.4 0.25 1.18 > 491.576 > 178.5 > 2 5 10 $$$$