60503659 -OEChem-04232401313D 58 60 0 0 0 0 0 0 0999 V2000 -2.6563 -1.3066 2.0917 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9679 1.1666 -2.3877 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6668 -1.8293 -0.5487 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4935 1.2756 -0.8014 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7587 -0.1168 0.2906 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8153 1.9011 -0.3540 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8568 1.8458 -0.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 0.5044 0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9231 0.7486 -0.8826 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4030 -0.6246 0.4885 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5034 2.3317 -0.8602 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7823 -0.5282 1.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8186 1.7237 -1.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1347 -0.0041 0.9141 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1738 1.4417 -0.5359 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0268 -0.6728 0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5216 1.1796 1.5424 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3552 0.0258 -0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3061 -0.1579 -0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8008 1.6946 1.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4232 -0.2797 1.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6932 1.0258 0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4560 -0.9911 -1.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5920 -1.6022 1.6986 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3176 0.7919 2.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6953 -1.8306 -1.9744 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6249 -2.3137 -0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6928 -2.6193 0.7492 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6339 -2.7801 -2.4881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0410 2.5566 -0.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9581 2.3944 -1.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6227 0.0558 0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4910 1.1548 1.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9148 1.2048 -0.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8322 0.1063 -1.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2109 -1.3522 -0.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3258 -1.1581 1.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2548 3.0694 -1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5866 2.8830 0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5969 2.3814 0.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8415 2.1263 -0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4321 1.5326 -1.5981 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8344 1.7098 2.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0151 -0.6715 -0.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1022 2.6162 1.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6898 1.4260 0.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4033 -0.7701 -2.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6460 -1.8583 2.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0663 1.5739 2.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3158 1.2311 2.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4958 0.3938 3.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6843 -2.1612 -2.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5039 -0.8268 -2.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7029 -3.1056 -1.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8239 -3.6491 1.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6414 -2.4718 -2.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8034 -3.7916 -2.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6336 -2.8123 -3.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 13 2 0 0 0 0 3 16 1 0 0 0 0 3 26 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 6 40 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 17 43 1 0 0 0 0 18 21 1 0 0 0 0 18 23 2 0 0 0 0 19 22 1 0 0 0 0 19 44 1 0 0 0 0 20 22 2 0 0 0 0 20 45 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 46 1 0 0 0 0 23 27 1 0 0 0 0 23 47 1 0 0 0 0 24 28 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 29 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 28 2 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 M END > 60503659 > 1 > 3 309 315 278 318 144 321 261 283 233 121 219 355 350 205 251 27 160 334 228 271 155 269 217 291 187 183 152 320 273 284 135 159 102 299 267 328 212 208 94 90 48 168 150 73 93 103 61 76 111 332 46 77 336 202 338 157 288 250 21 122 178 223 243 301 206 104 359 354 197 356 162 239 78 287 229 257 179 120 246 207 216 137 307 232 145 214 105 177 363 292 204 54 163 349 258 362 339 290 244 264 129 259 191 108 260 248 357 316 300 281 331 53 296 277 86 170 276 224 324 67 12 148 314 182 180 124 342 192 13 165 136 95 330 153 240 218 116 294 98 322 221 47 154 68 275 81 360 65 346 213 34 247 123 293 234 238 107 274 311 143 279 186 172 173 302 166 337 74 341 176 352 298 280 151 310 306 126 241 113 125 100 97 348 188 147 312 203 2 84 11 268 195 263 85 89 1 272 59 174 305 130 344 181 358 41 109 101 6 69 200 270 92 227 353 285 19 249 42 96 210 189 253 254 164 99 220 71 308 329 35 110 323 236 343 361 351 286 297 58 146 50 132 139 245 266 161 29 138 167 4 128 79 10 72 196 117 169 133 319 198 14 256 231 57 75 282 295 156 5 31 190 171 230 345 91 225 26 131 51 252 304 158 265 326 24 325 317 262 32 44 22 56 114 60 88 45 9 8 149 185 25 118 242 222 127 364 43 333 20 226 37 194 64 115 62 38 175 211 327 201 83 235 70 141 33 17 335 237 119 106 303 134 30 82 7 28 112 80 193 313 140 39 340 347 87 18 15 55 40 255 184 66 23 49 209 215 199 63 142 52 289 16 36 > 37 1 -0.57 10 0.3 11 0.33 12 0.54 13 0.57 14 0.09 15 0.44 16 0.08 17 -0.15 18 -0.14 19 -0.15 2 -0.57 20 -0.15 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 0.14 26 0.28 27 -0.15 28 -0.15 3 -0.36 4 -0.81 40 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.66 54 0.15 55 0.15 6 -0.73 7 0.27 8 0.27 9 0.3 > 10.2 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 donor 6 14 16 17 19 20 22 rings 6 18 21 23 24 27 28 rings 6 4 5 7 8 9 10 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 039B366B00000003 > 77.2971 > 40.597 > 10 15 15697994158876978152 11135926 11 17532663532282506828 11443803 9 18201442421049784625 12422481 6 18202004300358844086 12596602 18 17346313834587444578 13533116 47 18407763638438473288 13914758 101 18408886201287608825 15064981 113 18059293146389295773 15183329 4 17675925404112210456 17844677 252 12973884853124941989 17857418 61 18411699911002229566 20511986 3 18130781252916073967 20554085 129 16773516565044434175 20567600 234 15482666883909300328 21279426 13 17676760994373956973 21599406 157 14345796028511654298 22061861 79 17458059382713332134 2303208 19 15791736321158945545 23559900 14 17530972427152500152 3004659 81 17748834012214308180 312425 54 18131064935510918194 3459 83 18260267447379248099 3504750 166 18200585904610138919 394071 54 17894916273905850356 397830 11 16414909876349485390 46194498 28 15285649819639910254 5085150 59 17418092131434718255 531348 171 18408880720924806405 57816373 69 17988365845930522294 77296 10 17774999145669564651 > 564.26 19.49 2.69 2.1 2.01 1.24 0.08 4.71 -4.9 0.54 1.12 0.68 0.26 -3.11 > 1184.681 > 317.6 > 2 5 10 $$$$