89382 -OEChem-05181318093D 43 42 0 1 0 0 0 0 0999 V2000 -0.5136 -2.1362 -0.1212 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5571 -1.2134 1.7184 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2578 -1.2110 -0.5805 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3429 -0.1177 -0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6299 -1.5632 0.7811 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8992 1.1756 0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8797 -2.4446 -1.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5386 -2.6254 0.7015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8080 1.8935 -0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8918 2.7537 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8821 3.1076 1.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1758 3.4382 -0.8094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4995 -1.4447 0.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5012 -1.0413 -0.4931 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2956 0.0417 -0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3146 1.0561 0.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2727 0.3310 -1.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4737 -0.8327 -1.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1928 -0.5275 0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7296 0.1297 -1.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1868 -0.6643 1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4116 -1.9090 1.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6207 0.9588 1.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7692 1.8431 0.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5927 -2.9409 -0.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1160 -3.1717 -1.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4132 -2.1634 -2.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9067 -3.5590 0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1782 -2.8812 1.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7821 1.7097 -1.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0090 2.6604 1.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7748 2.7905 2.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8195 4.1950 1.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1480 3.1286 -1.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0431 4.5243 -0.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1668 3.1941 -0.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5567 -1.6845 -1.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4340 1.0088 1.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2064 0.9198 1.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3387 2.0698 0.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2929 0.3717 -1.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2522 -0.4325 -2.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0416 1.2938 -1.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 13 1 0 0 0 0 2 13 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 18 1 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 8 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 9 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 10 2 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 M END > 89382 > 1 > 2 11 124 258 357 281 351 57 35 191 311 27 50 285 199 121 101 128 288 3 93 329 44 178 22 371 58 412 130 370 109 422 387 308 290 72 282 414 376 374 277 318 214 33 7 337 219 106 66 68 417 26 48 336 1 411 364 330 396 143 139 349 90 244 300 157 429 160 384 426 133 138 28 37 400 103 409 279 394 391 175 65 317 49 166 195 216 29 361 404 8 237 264 393 120 234 427 76 73 24 19 123 155 222 187 75 343 188 112 196 69 410 256 397 366 226 377 398 108 344 173 97 40 425 42 405 269 254 163 262 39 289 296 4 167 243 239 95 32 338 203 146 9 401 84 333 71 150 145 52 127 236 316 235 111 105 227 20 270 378 43 181 381 212 179 78 231 107 205 334 249 115 433 274 319 313 297 287 81 250 174 152 5 423 275 96 228 77 190 271 83 261 55 342 94 432 204 238 25 390 399 294 62 144 186 142 379 88 273 241 419 189 431 413 245 158 54 230 206 70 291 14 335 79 248 263 51 355 309 276 140 185 6 348 149 322 365 213 200 16 260 60 80 113 210 321 359 420 386 424 295 114 56 283 382 99 242 38 91 23 305 134 168 299 421 208 362 141 369 284 383 223 310 46 353 164 87 259 314 325 34 61 122 74 30 116 267 169 15 406 211 170 53 232 92 331 119 131 354 265 341 388 162 372 221 41 135 323 47 428 85 280 63 45 229 193 67 192 346 392 286 375 352 202 159 117 201 332 207 363 161 298 347 86 272 147 385 368 252 156 389 301 182 171 98 415 247 402 100 183 360 345 304 176 118 246 251 102 153 253 104 326 198 408 315 416 154 125 136 215 36 356 17 177 327 255 257 13 320 292 303 12 165 403 350 137 324 407 268 194 132 21 180 312 197 184 340 328 339 225 293 430 59 209 302 306 358 418 148 434 233 129 64 380 278 218 220 89 31 217 18 395 110 367 10 172 224 82 151 373 126 307 266 240 > 15 1 -0.43 10 -0.28 11 0.14 12 0.14 13 0.71 14 -0.14 15 -0.28 16 0.14 17 0.14 2 -0.57 30 0.15 37 0.15 6 0.14 8 0.28 9 -0.29 > 8 > 5 1 2 acceptor 1 7 hydrophobe 3 10 11 12 hydrophobe 3 15 16 17 hydrophobe 5 3 4 5 6 9 hydrophobe > 17 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 00015D2600000002 > 24.9804 > 25.378 > 104564 63 17977113353114511062 11370993 70 17909534396249106057 116883 192 18055362331878814782 12596599 1 17844814689664585613 1420 336 18050290262795412440 14251745 187 18338509837141623024 15210252 30 17895198744718895180 17093844 170 18263064591907382852 17357779 13 18340776923059945206 18219364 16 18259992599679415643 19930381 70 18124033696401434771 20621476 13 18337945783255129500 20621476 7 18051427175473727689 21524375 3 17547017789521054730 22620623 9 17267249924945699302 238 59 18052524762580952671 2803657 2 18120100472356727352 3014063 31 18120929517220482397 3524813 1 18113610166760476351 54672768 99 18114736135440225349 5939293 188 18337943601717340736 6438718 38 17481150003016988035 7832392 63 18413390934000218967 81228 2 18121795928208911106 > 338.11 6.16 4.22 1.33 4.4 2.69 -0.13 -0.92 2.17 -2.14 -0.33 0.41 0.01 0.7 > 638.62 > 209.6 > 2 5 10 $$$$