60159856 -OEChem-03292405503D 57 61 0 1 0 0 0 0 0999 V2000 -3.4100 0.8394 -1.0957 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 0.7333 -1.9565 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6042 1.5248 -1.5538 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3499 2.2880 1.8372 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2529 0.7657 -1.1331 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9432 1.4664 0.4147 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.0909 2.1873 -0.4994 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6186 -1.3791 -0.2009 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2002 2.7568 0.4365 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8052 3.5637 1.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9722 1.4989 1.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4283 2.5123 2.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7782 2.3836 0.6917 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8794 -0.8000 -0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9190 -1.7266 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2370 -1.1262 -0.6769 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3534 -3.0196 0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2677 1.8258 -0.6601 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6576 -2.4016 -0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7188 -3.3479 0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3871 -3.9528 0.5249 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0737 1.6249 0.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8011 1.6704 -1.9396 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7178 -2.3093 0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0464 -3.5977 0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4128 1.2686 0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1401 1.3141 -2.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9460 1.1131 -0.9778 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7472 -0.2532 -0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0073 -1.4226 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9848 -0.1101 0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5050 -2.4488 0.6431 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4826 -1.1363 1.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7426 -2.3055 1.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3052 3.3129 -0.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5969 4.2148 1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0881 4.1977 2.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0889 0.5178 1.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9357 1.8376 1.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6665 2.0512 3.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2098 2.9225 3.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6062 2.3070 -1.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9905 -0.4067 -0.9823 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7118 -2.6591 -0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0588 -4.3435 0.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6743 -4.9620 0.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7330 1.7312 1.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1837 1.8233 -2.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3142 -1.9738 0.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2861 -4.3064 0.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0239 1.1409 1.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5500 1.1940 -3.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0506 -1.5697 -0.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5651 0.7987 0.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9312 -3.3613 0.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4464 -1.0250 1.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1307 -3.1049 1.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 1 14 1 0 0 0 0 4 13 2 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 7 42 1 0 0 0 0 8 15 1 0 0 0 0 8 24 2 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 16 19 1 0 0 0 0 16 43 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 20 2 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 21 25 2 0 0 0 0 21 46 1 0 0 0 0 22 26 1 0 0 0 0 22 47 1 0 0 0 0 23 27 2 0 0 0 0 23 48 1 0 0 0 0 24 25 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 28 2 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 53 1 0 0 0 0 31 33 2 0 0 0 0 31 54 1 0 0 0 0 32 34 2 0 0 0 0 32 55 1 0 0 0 0 33 34 1 0 0 0 0 33 56 1 0 0 0 0 34 57 1 0 0 0 0 M END > 60159856 > 1 > 1 285 230 81 172 268 78 88 326 362 42 294 243 178 76 170 161 287 130 216 134 8 313 51 174 344 356 53 331 179 309 126 98 11 196 116 145 75 137 215 207 120 95 199 73 288 115 316 350 80 93 84 310 280 319 181 301 124 337 70 147 182 261 43 50 83 20 96 203 91 37 265 229 85 164 198 267 239 363 30 353 226 231 236 165 99 100 255 202 89 345 273 210 171 257 308 167 204 296 269 321 49 328 128 227 183 135 225 200 151 10 190 254 94 125 36 105 213 300 217 218 206 121 275 107 56 31 122 168 297 104 209 222 71 60 299 221 233 238 52 241 77 282 2 138 111 327 23 131 177 136 347 45 270 276 245 290 64 284 189 117 140 212 114 323 266 346 159 311 258 7 214 119 86 9 29 201 152 142 359 247 184 146 69 219 283 312 21 188 195 348 340 175 208 148 224 305 133 277 153 193 205 361 187 65 27 41 97 281 55 58 293 186 40 278 103 306 349 163 109 157 61 324 113 298 315 194 292 14 176 143 252 192 333 33 343 169 101 332 234 123 334 39 352 59 228 82 242 149 211 303 22 132 325 197 336 46 274 110 220 35 106 244 118 237 295 79 87 304 320 102 6 263 232 26 166 48 322 351 67 139 57 17 63 18 92 246 272 314 129 259 44 156 155 141 24 112 144 339 185 302 318 223 19 62 4 12 358 256 173 180 47 289 127 341 54 150 16 162 191 360 160 154 235 25 251 66 5 68 262 291 108 342 34 249 271 260 357 3 74 240 15 317 28 355 248 72 90 354 330 32 286 13 264 158 335 253 38 250 307 279 338 329 > 47 1 1.45 11 0.36 13 0.57 14 -0.01 15 0.31 16 -0.15 18 0.12 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.16 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 0.08 3 -0.65 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 4 -0.57 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.17 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.85 7 -0.55 8 -0.62 9 0.42 > 8 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 1 8 acceptor 5 6 9 10 11 12 rings 6 14 15 16 17 19 20 rings 6 18 22 23 26 27 28 rings 6 29 30 31 32 33 34 rings 6 8 15 17 21 24 25 rings > 34 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 0395F77000000001 > 101.3644 > 55.878 > 10305334 12 18269277872434061583 10319688 67 17702957920300875289 10571361 74 18335133164483067234 10939801 23 18269552914119306236 11211813 140 17751058259918662058 11443803 9 17058647362426392409 11513181 2 17916022352540724766 12120059 20 18262253170628884358 12128747 34 18131623479344728840 12712778 12 18342734122508615386 12788726 201 18199487616884622284 13165053 137 18265046938458364419 14150023 24 17981332188496501969 14347332 77 18338515343268603927 14395042 24 18410301298643303363 14725015 67 18270959159030971031 14844126 61 17561075904591364189 14866123 147 18342466941531057035 15001296 14 18042678580304454954 15183329 4 18259704510822801806 15250474 111 18408610271055148222 15297060 5 18201434714749678195 15439362 3 17036965933028714397 16067690 210 16269950049064625906 17627616 140 18044086852551914690 19958102 18 18188198901037793007 21033648 29 16128667322752948885 23559900 14 18121493828873552893 24893992 56 18198354043454245323 3383291 50 18341327868200914175 373842 8 18339077091164458566 437795 139 18408881867301181642 439807 62 18334013934274917015 4435113 14 17916597432045902398 484985 159 18411703197237701905 5028188 123 18339938018317992270 5080951 261 17988630866481430805 5085150 59 18342451517623463199 5104073 3 17989208166020886520 5326457 24 18260548948611111380 563151 248 18266476333437888177 57035037 87 13973971966156194449 57527585 103 17606433009736852899 70634741 139 18337111284553659356 9961470 85 17910115707319476054 > 665.13 16.39 4.97 1.72 27.8 2.22 -0.02 9.98 -1.81 -5.45 -1.88 -0.32 -1.48 -3.03 > 1455.697 > 359.7 > 2 5 10 $$$$