66875885 -OEChem-04192418313D 56 59 0 1 0 0 0 0 0999 V2000 -1.4309 -2.0117 -1.3749 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1583 0.4250 0.8012 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4119 1.1841 0.2198 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0356 -2.1986 -0.9552 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9555 -0.3578 -1.9129 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5107 1.7731 -1.4569 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5137 -0.9902 0.8085 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2348 0.3918 -0.3005 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4398 1.7177 -0.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3599 -0.7943 -0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2059 3.0393 -1.4733 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3467 3.0507 -0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2240 -2.9041 -0.5264 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1454 -2.1964 0.6214 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3636 2.1014 -0.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3863 4.0100 0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4818 0.3756 0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4204 2.1114 0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3544 -4.1412 -0.8531 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1286 -2.7488 1.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4428 4.0197 1.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4599 3.0706 1.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3249 -4.6655 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7085 -3.9800 1.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0405 1.3687 -0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2775 -0.6669 0.9532 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0316 -0.1869 0.3283 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3951 1.3192 -0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6321 -0.7164 0.6236 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7758 -0.7882 1.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1907 0.2765 -0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3918 -0.8882 -0.9647 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7883 0.3309 -1.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9046 1.8235 0.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1468 2.5551 -0.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0433 1.6804 -2.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4719 3.8892 -1.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6384 3.1825 -2.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3401 1.3627 -1.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6001 4.7546 0.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0601 -4.6818 -1.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4377 -2.2205 2.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4733 4.7660 2.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2801 3.0826 2.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7859 -5.6213 -0.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4665 -4.4021 1.8058 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9507 -0.2953 0.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4414 2.1947 -0.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8473 -1.4434 1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8309 2.0937 -1.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2516 -1.5282 0.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5450 -0.2410 2.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5172 -1.8413 1.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8599 -0.7224 1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2454 0.2382 -0.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2779 -2.6501 -1.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 8 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 27 1 0 0 0 0 4 32 1 0 0 0 0 4 56 1 0 0 0 0 5 32 2 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 36 1 0 0 0 0 7 10 2 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 10 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 11 12 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 19 2 0 0 0 0 14 20 2 0 0 0 0 15 18 1 0 0 0 0 15 39 1 0 0 0 0 16 21 2 0 0 0 0 16 40 1 0 0 0 0 17 25 2 0 0 0 0 17 26 1 0 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 19 41 1 0 0 0 0 20 24 1 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 2 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 28 1 0 0 0 0 25 48 1 0 0 0 0 26 29 2 0 0 0 0 26 49 1 0 0 0 0 27 30 1 0 0 0 0 27 32 1 0 0 0 0 27 47 1 0 0 0 0 28 31 2 0 0 0 0 28 50 1 0 0 0 0 29 31 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 M END > 66875885 > 1 > 2 196 327 232 332 17 294 271 206 86 264 279 54 307 109 320 146 106 29 191 238 262 120 324 172 61 237 102 149 116 200 68 298 169 89 103 32 90 64 333 189 234 144 148 154 283 156 121 80 211 108 210 192 30 303 195 290 330 59 218 128 100 182 226 77 186 329 95 228 139 240 281 38 167 304 309 114 251 230 292 111 48 159 217 274 252 74 137 69 58 215 204 229 117 88 63 36 98 140 250 147 44 287 165 14 67 295 249 188 247 190 325 205 197 185 72 94 151 133 209 46 187 308 221 142 153 231 84 203 110 136 243 39 170 15 227 296 45 282 222 25 284 326 194 317 258 236 155 99 245 161 126 134 177 328 26 299 316 56 270 16 216 273 27 263 115 265 301 22 71 212 43 259 285 239 42 47 97 248 223 78 233 162 276 19 79 275 261 52 267 306 313 113 11 193 163 277 334 152 65 315 105 164 96 181 246 158 18 208 119 175 141 321 70 122 176 322 83 51 293 269 331 82 286 53 202 132 318 138 198 5 37 129 107 207 220 184 297 21 87 40 92 244 41 50 272 291 160 335 305 135 201 75 9 180 104 171 302 57 8 123 166 260 311 145 112 289 288 179 235 280 312 150 35 125 268 173 323 55 93 183 23 101 91 33 254 7 73 257 34 76 314 124 81 157 1 310 143 62 66 178 12 214 278 319 256 6 168 60 213 4 219 242 49 118 24 3 225 300 131 266 130 31 20 224 253 85 241 199 127 255 28 13 174 10 > 46 1 -0.08 10 0.2 11 0.41 12 -0.14 13 0.04 14 0.23 15 -0.15 16 -0.15 17 0.08 18 0.08 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.34 28 -0.15 29 -0.15 3 -0.36 31 -0.15 32 0.66 36 0.36 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 55 0.15 56 0.5 6 -0.9 7 -0.57 8 0.46 9 0.27 > 10 > 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 1 7 acceptor 3 4 5 32 anion 5 1 7 10 13 14 rings 6 12 15 16 18 21 22 rings 6 13 14 19 20 23 24 rings 6 17 25 26 28 29 31 rings > 32 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 03FC71ED00000002 > 84.3697 > 61.035 > 12422481 6 18040991886887012557 12522641 24 18272655671324154681 12633257 1 18339911723658170280 13140716 1 18337102479347897794 13402501 40 18407761426377029724 13533116 47 18131074865296685865 1361 2 18410574002553178387 14178342 30 17544189836855908936 14725015 67 18261383391889463536 14790565 3 18268423715103190859 14955137 171 18411421670099268107 15003188 3 18271539649467357900 15328829 1 17846199078574027453 15927050 60 18050289464137191396 16728300 4 17462817932301280458 20028762 73 18343864420182602511 20197701 30 18268146629756824769 20465049 17 18411144610686690774 21344244 78 17829873357663089202 23558518 356 17832698346367607418 3178227 256 18337122223692262009 3298306 158 18334574620790817557 38695281 34 18339920519751016903 5109719 28 18339369651493361003 5265222 85 18188783867405517844 5309563 4 18196092140521101598 5385378 56 18410299108247327489 5776283 40 18338814415622878604 59755656 215 18187080638295075877 653340 110 17260179420548999864 6700243 42 16765371201811278710 86090 222 18335427862998690298 > 628.96 12.88 6.07 1.44 21.1 2.15 -0.09 -3.71 1.11 -6.53 0.59 -1.04 0.03 1.03 > 1343.818 > 349.8 > 2 5 10 $$$$