11217478 OpenBabel01122615033D 32 31 0 0 0 0 0 0 0 0999 V2000 -3.9001 0.0826 1.1415 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2301 -0.0672 -0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4630 0.7069 -0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1345 0.5600 0.8509 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2103 0.9616 -0.9921 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6718 -1.4465 0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3752 -0.4022 -0.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6862 1.9026 0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6413 2.0829 -0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7490 -2.0382 -0.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6332 -0.6043 0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5312 -1.7383 -0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0992 0.6030 -0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8728 -0.1560 -1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1642 0.4615 0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0406 1.6384 -0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2925 -0.1342 0.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5152 0.6928 1.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3606 0.0323 -1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5172 1.2237 -2.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8108 -2.1244 0.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0544 -1.3681 1.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6846 -0.1681 -1.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8246 -1.3494 -0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2556 2.7705 0.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3807 3.0928 -0.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6360 -1.3970 -0.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3847 -2.1583 -1.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0510 -3.0228 -0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8308 -1.6006 -1.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0025 -2.6872 -0.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4290 -1.7495 0.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 8 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 9 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 10 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 11 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 9 2 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 12 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 M END > 11217478 > 0.8 > 1 162 9 298 119 385 263 87 22 308 292 280 398 290 55 94 23 164 394 174 387 57 293 379 60 384 203 361 357 11 242 279 123 334 95 205 41 189 336 178 136 218 251 20 273 103 80 232 157 240 353 126 362 114 348 296 50 159 320 130 208 346 355 256 351 376 271 323 73 266 303 319 272 201 258 62 89 294 38 108 213 180 265 375 245 209 49 143 330 181 393 101 311 17 233 286 132 115 278 338 24 210 329 380 147 315 186 144 307 397 344 93 366 128 173 120 314 332 215 21 261 44 166 378 254 392 335 131 155 202 163 35 381 6 224 396 317 48 154 318 10 28 264 199 158 259 244 25 214 156 229 360 96 70 234 370 390 188 16 81 230 333 105 118 236 377 12 91 304 109 277 192 250 282 383 141 257 77 241 365 90 191 52 153 176 36 239 347 138 74 184 116 196 121 226 253 37 167 388 262 31 302 275 7 177 97 267 117 88 301 217 197 92 270 14 65 287 171 98 59 247 227 139 312 212 102 152 112 395 3 285 352 289 76 220 40 175 216 45 219 75 2 110 168 300 172 18 54 137 221 306 206 27 84 389 56 342 4 79 142 82 111 125 133 382 129 340 46 100 165 238 187 33 235 169 146 5 161 368 269 337 325 183 260 30 284 276 53 43 373 185 124 316 32 237 145 51 83 297 200 288 66 274 364 321 179 85 78 283 322 249 391 356 193 255 29 268 295 371 61 69 309 170 313 113 19 8 359 72 149 86 194 135 341 39 127 68 372 148 225 299 26 248 134 99 252 34 374 327 207 150 13 47 140 345 328 58 386 369 281 64 211 190 160 198 122 151 107 343 71 339 367 228 106 324 67 104 243 195 349 223 204 354 222 350 182 363 310 15 246 291 231 358 326 63 42 305 331 > 10 1 -0.57 11 0.45 12 0.06 25 0.15 26 0.15 4 0.14 5 0.14 7 0.06 8 -0.29 9 -0.29 > 7 > 4 1 1 acceptor 1 10 hydrophobe 4 2 4 6 8 hydrophobe 4 3 5 7 9 hydrophobe > 12 > 0 > 0 > 1 > 0 > 0 > 1 > 3 > 00AB2A4600000001 > 3.318 > 20.298 > 11543360 7 13695589944542823816 12006461 19 18410854373559529746 122479 349 10447629323833907196 13533116 47 18269273642123565619 14123255 352 10375575006787733650 14251710 61 18408884035806050142 14251731 5 18410572847402187006 14251732 14 13768500837794402859 14252887 29 18336538413056686896 15531645 54 18337105658346695189 177051 138 18338232781991864001 19766037 51 17821733827141270256 20281475 54 18409451392491044788 20374829 77 18187920638812533970 20388580 30 18113905961564450588 20645477 70 18042955644323131775 20724930 31 18408037403927229906 20871998 22 18409160017915611420 20871999 31 17022902302855269444 21354914 76 18411698807195653814 23382010 3 11819282169358865924 23500284 214 11383826095341682628 23590187 135 18187636969650932130 23590187 173 7997973457761081246 328317 168 8862933970601441346 43658 37 8430310238622071438 4416823 128 18409445856578594612 548570 60 10447920664018447266 83771 10 18410572873171828300 94968 8 18259700116680510626 > 241.09 9.71 2.27 0.94 2.06 0.03 -0.04 -8.58 -0.78 -1.65 0.25 0.17 0.09 0.18 > 438.45 > 153.8 > 2 5 10 $$$$