56674887 -OEChem-05092422253D 74 75 0 1 0 0 0 0 0999 V2000 3.6691 4.1400 1.1002 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5901 3.0854 -0.4112 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8036 0.1371 1.7317 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2089 -3.8970 -1.0177 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2344 1.7229 -1.8889 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2415 -1.4934 0.7291 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8121 1.9409 2.4626 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2856 -1.9681 0.2637 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2551 0.3764 -0.5337 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2475 -1.4542 -0.4772 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1682 2.8899 0.1214 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4510 0.9124 1.2713 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7358 -1.8296 0.3296 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3170 -2.7028 1.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2467 1.8363 -0.5666 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8905 -2.8615 -0.3794 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1713 2.3740 -1.6445 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8200 -2.4752 1.6702 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5788 -3.6744 -1.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6523 2.0127 -1.4264 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9711 -0.3514 0.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3626 -2.9582 -0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7944 2.1604 -0.8835 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2792 2.8549 0.2828 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2727 0.6400 0.0938 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3000 -3.3473 2.8327 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6578 -2.7676 0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0194 -3.9995 -1.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5494 -2.9306 -2.8011 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3621 -0.8824 0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4956 2.5403 -2.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1955 2.5586 -0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4733 1.8643 1.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8883 4.2060 0.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6257 1.3406 0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1464 -2.1156 -0.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1358 -3.7590 1.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 -2.5150 2.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5113 2.2198 0.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1710 -3.2229 0.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8585 1.9942 -2.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0634 3.4657 -1.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9955 -1.4324 1.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0637 -4.6348 -1.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7592 0.9208 -1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2832 -1.2978 0.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3262 -0.1130 -1.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6038 -0.8478 -0.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6936 2.5112 -0.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7606 0.9102 -0.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1733 -4.4123 2.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3602 -3.1691 3.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7387 -3.1222 3.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4749 -3.7812 0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4370 -2.0618 -0.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7269 -2.6778 0.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7213 3.2667 0.8859 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6710 -3.1227 -1.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4387 -4.7372 -1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0720 -4.4302 -0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1751 -2.0317 -2.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5300 -2.6440 -3.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9319 -3.5803 -3.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1454 2.1287 -3.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5462 2.2548 -2.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4463 3.6327 -2.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2718 2.3723 -0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7208 2.0750 0.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0334 3.6387 -0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5939 0.3076 2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7735 4.9053 -0.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3611 4.6519 1.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0470 1.3096 1.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3389 0.8246 -0.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 2 35 1 0 0 0 0 3 21 2 0 0 0 0 4 22 2 0 0 0 0 5 23 2 0 0 0 0 6 30 2 0 0 0 0 7 33 2 0 0 0 0 8 13 1 0 0 0 0 8 22 1 0 0 0 0 8 46 1 0 0 0 0 9 15 1 0 0 0 0 9 21 1 0 0 0 0 9 47 1 0 0 0 0 10 16 1 0 0 0 0 10 30 1 0 0 0 0 10 48 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 57 1 0 0 0 0 12 25 1 0 0 0 0 12 33 1 0 0 0 0 12 70 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 13 36 1 0 0 0 0 14 18 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 15 39 1 0 0 0 0 16 19 1 0 0 0 0 16 22 1 0 0 0 0 16 40 1 0 0 0 0 17 20 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 26 1 0 0 0 0 18 27 1 0 0 0 0 18 43 1 0 0 0 0 19 28 1 0 0 0 0 19 29 1 0 0 0 0 19 44 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 20 45 1 0 0 0 0 24 33 1 0 0 0 0 24 34 1 0 0 0 0 24 49 1 0 0 0 0 25 30 1 0 0 0 0 25 35 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 32 69 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 M END > 56674887 > 1 > 2 149 103 105 304 233 220 91 122 380 341 226 54 381 65 175 178 315 328 160 35 227 61 137 260 16 29 245 293 285 368 141 118 117 109 375 385 19 228 244 338 346 176 313 230 79 387 84 207 336 199 270 80 153 208 30 177 239 189 246 165 95 143 261 279 102 44 235 154 77 350 67 42 53 259 115 318 263 69 284 337 376 289 331 20 129 195 62 389 134 330 364 147 243 145 121 307 192 255 262 347 156 168 241 351 100 308 348 281 166 340 171 286 329 120 164 212 18 131 335 216 113 98 151 295 224 167 148 94 264 373 27 250 334 360 319 150 15 146 169 323 371 231 297 159 22 73 374 333 211 357 185 273 193 138 254 277 33 292 75 206 215 92 353 130 71 302 271 89 378 384 136 349 173 194 116 21 205 276 356 320 229 93 257 309 342 180 301 110 305 321 12 5 197 45 311 46 359 25 218 66 339 225 232 355 379 139 282 86 85 238 390 90 361 55 242 82 128 290 26 161 240 39 183 352 267 7 182 99 253 382 28 87 158 343 363 63 203 57 388 210 202 268 288 152 196 345 365 280 144 316 204 187 43 10 172 386 8 287 310 49 4 190 222 60 317 370 294 163 298 64 358 278 372 344 265 234 296 275 272 9 135 300 306 157 133 31 36 68 249 97 221 322 48 170 101 326 366 6 367 104 114 291 369 324 83 13 237 258 179 251 58 108 3 201 256 51 332 123 213 303 325 283 209 37 362 14 23 312 274 142 383 391 112 217 327 377 200 181 140 74 354 125 174 269 107 252 126 88 56 198 299 248 214 32 11 127 219 236 47 247 119 223 184 111 81 78 41 124 188 17 52 70 186 155 40 76 34 38 314 96 24 1 59 106 50 266 162 132 72 191 > 29 1 -0.23 10 -0.73 11 -0.73 12 -0.73 13 0.36 15 0.36 16 0.36 2 -0.23 21 0.57 22 0.57 23 0.57 24 0.36 25 0.36 3 -0.57 30 0.57 33 0.57 34 0.23 35 0.23 4 -0.57 46 0.37 47 0.37 48 0.37 5 -0.57 57 0.37 6 -0.57 7 -0.57 70 0.37 8 -0.73 9 -0.73 > 7.4 > 13 1 10 donor 1 11 donor 1 12 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 3 18 26 27 hydrophobe 3 19 28 29 hydrophobe 3 20 31 32 hydrophobe > 35 > 0 > 5 > 0 > 0 > 0 > 1 > 108 > 0360CA4700000002 > 87.4307 > 65.984 > 10290309 65 18269280226461391764 10675989 125 17256228360143681652 11285246 1 17189258193274001983 12202916 173 17980175523247923854 13140716 1 18195828287780161842 13402501 40 18266168453202434556 1361 2 18056742261720659599 13726171 33 18261680375777828528 140371 6 18269270158762904320 14363568 33 18269855249383382522 14725015 67 17686882935326342024 14840074 17 17758683638632759312 15406563 190 17900247899508415257 15484559 13 17468421150550970157 15775530 1 18409173195049063107 19311894 1 16110925276889255798 20764821 26 18125416838900299196 20775438 99 18053065529556389447 23559900 14 18338513019722490676 508706 21 18187367602108115287 5171179 24 18410864252807665523 5265222 85 18050579735455572044 70251023 43 17412742813321750622 > 673.73 10.22 7.13 2.23 5.28 1.9 -0.16 -3.29 -0.24 -2.03 -1.42 1.93 0.6 6.78 > 1329.71 > 403.4 > 2 5 10 $$$$