43072701 -OEChem-03282404083D 61 64 0 1 0 0 0 0 0999 V2000 1.1991 0.2617 1.5414 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8454 -1.7098 1.0659 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7508 -0.3403 -0.1534 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9119 -0.2246 0.7244 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5293 -0.1581 -0.6586 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3795 1.0929 -1.4745 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1449 -0.6821 -1.5249 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5056 -0.9945 0.9251 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1541 -2.1975 -1.7195 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5087 -2.5097 0.7347 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9947 -2.8953 -0.6573 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2100 0.9235 0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8343 1.1412 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8922 0.0313 -0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0645 1.9713 0.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0986 -0.4474 -0.7454 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3130 2.4067 0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4754 -0.0894 0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5433 3.2371 0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1676 3.4547 0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8685 -1.9148 -1.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4815 -0.5983 2.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1199 0.7865 -1.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2831 -0.8626 0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7220 -0.5252 0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2090 0.4387 -0.5545 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2407 1.5020 -2.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5771 -1.1603 1.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5705 0.7609 -0.5214 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9311 -0.8290 1.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4280 0.1304 0.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4485 -0.2395 -2.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1392 -0.2681 -1.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5361 -0.6186 0.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0571 -0.7688 1.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1254 -2.5767 -1.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5383 -2.4393 -2.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1448 -2.9771 1.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4926 -2.8970 0.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0485 -2.6150 -0.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9316 -3.9814 -0.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3939 -0.9214 -0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3994 0.3126 -1.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1399 1.8229 0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6192 0.1534 -1.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2442 2.5945 0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2087 4.0536 0.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7618 4.4406 0.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0302 -2.5833 -0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1677 -2.0765 -1.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5147 -2.2415 -1.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9403 0.2756 2.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7002 -0.9767 2.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2278 -1.3851 1.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7940 0.7859 -3.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8375 2.2100 -3.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4604 2.0675 -1.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2091 -1.9111 1.9331 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9728 1.5080 -1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5989 -1.3191 1.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4828 0.3884 0.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 24 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 12 1 0 0 0 0 4 14 1 0 0 0 0 4 18 1 0 0 0 0 4 22 1 0 0 0 0 5 16 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 23 2 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 11 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 12 15 2 0 0 0 0 13 14 1 0 0 0 0 13 17 2 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 19 1 0 0 0 0 15 44 1 0 0 0 0 16 18 1 0 0 0 0 16 21 1 0 0 0 0 16 45 1 0 0 0 0 17 20 1 0 0 0 0 17 46 1 0 0 0 0 19 20 2 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 28 2 0 0 0 0 26 29 2 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 30 1 0 0 0 0 28 58 1 0 0 0 0 29 31 1 0 0 0 0 29 59 1 0 0 0 0 30 31 2 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 M END > 43072701 > 1 > 1 219 138 76 221 320 172 228 164 110 223 272 298 60 12 37 270 4 157 137 29 340 234 338 26 205 109 237 169 341 21 113 5 66 132 269 204 201 292 203 256 277 220 226 297 57 142 250 19 106 212 38 346 329 194 32 255 148 9 274 105 188 284 286 58 230 239 78 129 7 336 165 92 84 143 293 312 80 238 150 122 177 95 196 34 232 45 55 161 281 74 287 42 77 315 337 30 344 331 345 267 334 288 94 215 328 209 28 145 123 257 195 290 216 163 249 75 210 311 233 183 326 229 314 327 263 65 304 200 168 104 285 116 131 275 71 128 240 179 173 347 15 107 261 167 20 266 101 225 11 98 243 61 262 291 33 22 187 322 197 308 317 303 236 59 18 301 99 185 190 189 171 118 305 70 17 136 56 139 332 162 108 282 175 319 135 88 207 44 280 154 39 307 72 214 89 227 81 47 180 242 202 86 222 91 13 83 335 235 241 79 217 115 126 302 264 124 146 103 289 46 245 25 265 181 93 53 248 176 153 310 273 120 253 246 198 43 102 313 206 8 90 111 342 52 199 306 159 158 193 73 252 321 114 279 51 24 271 23 16 258 41 325 149 67 213 339 35 166 147 294 87 259 36 3 211 218 260 268 318 68 96 130 134 31 191 244 144 276 85 100 170 231 119 6 251 192 27 156 299 64 174 316 324 333 97 309 14 112 10 40 133 82 117 343 323 254 300 121 178 152 184 141 151 62 50 278 2 48 54 69 140 247 155 63 49 160 127 182 295 224 283 330 186 296 125 208 > 35 1 -0.57 12 0.1 13 -0.14 14 0.44 15 -0.15 16 0.36 17 -0.15 18 0.57 19 -0.15 2 -0.57 20 -0.15 22 0.3 23 0.45 24 0.54 25 0.09 26 0.18 27 0.06 28 -0.15 29 -0.15 3 -0.84 30 -0.15 31 -0.15 4 -0.66 44 0.15 46 0.15 47 0.15 48 0.15 5 -0.42 58 0.15 59 0.15 6 -0.63 60 0.15 61 0.15 7 0.37 8 0.37 > 7.2 > 7 1 1 acceptor 1 2 acceptor 1 3 cation 6 12 13 15 17 19 20 rings 6 25 26 28 29 30 31 rings 6 3 7 8 9 10 11 rings 6 5 6 23 24 25 26 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 02913CBD00000001 > 114.4221 > 35.562 > 10595046 47 18408323280807718570 11089746 13 16515400785384360254 11101153 10 18337954609581896497 11315181 36 18186521012218651297 12107698 1 18410856602742774825 12166972 35 18040717008521548636 12236239 1 18335420145580619850 12616971 3 17749683904405894221 12633257 1 17167872945859590484 12788726 201 18410576219262919715 13631057 29 18341326760805577579 13673619 4 17632292436953737755 13782708 43 17918270982551895902 14251764 18 17967817154918060332 14294032 229 17988926695127782646 14849402 71 18187091702147187516 14856354 85 18272368737075142079 15183329 4 17675922105994246898 15461852 350 18343026601634494332 1577012 14 18187370917680391268 15876981 60 18408606955193515221 16989713 51 17631721785770618375 17349148 13 18113627793543642013 17686467 74 18339072809018345352 17980427 23 18260275122206504436 18927931 339 18344144804870486143 19377110 9 18408893923100230291 20511986 3 18189045421965030853 21033648 144 17386015025717105788 21033650 10 18054819241585287580 21130935 74 18335699404560525786 21521721 280 13758069728095497070 21623969 137 15123511436407694302 21796203 349 18051720994576551707 2303208 19 17131836456195418998 23081809 10 18114186324228968724 23402539 116 18260548905302663957 23559900 14 17458626782205366848 23569943 247 16879895358714461658 24771293 8 18113620089121776204 249057 25 18114188544495335844 25223398 141 18343013415404452575 3633792 109 17313092052062732283 4015057 19 17313394473352514989 4073 2 18341615858726921811 4169191 19 16950859097617387500 4325135 7 18335421274961963303 439807 62 18114465677850966515 469060 322 18058750068811072849 5969126 39 18342734152837052607 6700243 42 17701290046839514597 7495541 125 18343581871342657512 77296 10 18200315403512622902 9555976 147 18127967508250124938 > 606.3 18.97 2.95 1.69 14.21 1.24 -0.45 -4.57 1.21 -6.91 0.12 0.52 -0.14 -2.65 > 1303.274 > 331.3 > 2 5 10 $$$$