1022940 -OEChem-04192405223D 65 68 0 0 0 0 0 0 0999 V2000 0.8606 -1.5192 2.1548 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7242 -3.3279 0.7210 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7899 0.4969 1.3089 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3073 1.5326 0.0231 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0501 -0.0842 0.5817 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8541 -1.1487 -0.3328 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9279 0.6212 1.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2843 -0.0788 1.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1212 2.0749 1.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1353 0.1084 0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0114 2.1904 -0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1646 1.6962 -1.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6235 1.5656 -0.8025 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7819 -1.1097 0.9985 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3563 2.6938 -0.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2425 0.3165 -0.8488 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6209 -1.6928 -0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7079 2.5729 -0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5942 0.1956 -0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3269 1.3238 -0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1002 -2.7273 -0.7845 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3642 -0.0819 0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1875 -3.2911 -0.5267 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7314 0.3566 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1255 1.6780 0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4086 2.0892 -0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6204 -0.5536 -0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0485 -3.8545 -1.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2975 1.1790 -0.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9033 -0.1424 -0.9265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1872 -4.2637 -0.7057 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8072 3.5095 0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9411 -3.9211 0.6035 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6760 1.5958 -1.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4518 0.6166 2.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8287 0.3378 2.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1548 -1.1471 1.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1510 2.5451 0.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5829 2.6376 1.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0968 -0.3681 0.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6793 -0.4323 -0.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4994 1.7726 -1.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1663 3.2583 -0.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0290 2.6963 -1.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8959 1.0004 -1.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0740 0.1581 -0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8859 3.6726 -0.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6913 -0.5700 -1.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2784 3.4512 0.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0773 -0.7764 -0.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3795 1.2297 0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3800 -1.5503 -1.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6638 -3.1454 -1.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4321 2.3905 0.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3680 -1.5989 -0.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8849 -3.9603 -2.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5860 -0.8660 -1.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9984 4.0887 0.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0586 3.9996 -0.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6658 3.5629 0.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0766 -4.7466 -1.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2422 0.7647 -1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2374 1.9478 -0.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6379 2.3891 -1.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5010 -4.0241 1.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 23 1 0 0 0 0 2 33 1 0 0 0 0 3 22 2 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 46 1 0 0 0 0 6 17 1 0 0 0 0 6 22 1 0 0 0 0 6 52 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 35 1 0 0 0 0 8 10 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 11 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 13 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 47 1 0 0 0 0 16 19 2 0 0 0 0 16 48 1 0 0 0 0 17 21 2 3 0 0 0 18 20 2 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 21 23 1 0 0 0 0 21 53 1 0 0 0 0 22 24 1 0 0 0 0 23 28 2 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 26 29 2 0 0 0 0 26 32 1 0 0 0 0 27 30 2 0 0 0 0 27 55 1 0 0 0 0 28 31 1 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 29 34 1 0 0 0 0 30 57 1 0 0 0 0 31 33 2 0 0 0 0 31 61 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 33 65 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 M END > 1022940 > 1 > 1 181 219 266 141 26 208 199 51 110 250 290 172 293 256 166 49 107 98 133 122 128 143 241 210 174 106 27 259 114 91 278 155 29 189 270 173 40 288 162 124 163 132 243 94 212 75 95 34 268 264 151 89 108 153 170 47 154 121 201 67 227 150 269 194 168 165 267 280 130 294 134 78 60 281 171 116 287 45 103 99 92 236 3 276 149 261 72 123 161 76 179 191 207 186 285 80 86 265 203 229 140 177 48 247 139 216 237 109 101 87 182 297 175 12 70 169 185 83 69 68 167 282 85 127 214 159 263 57 231 24 221 195 55 125 204 147 217 198 239 258 295 225 105 202 31 275 39 211 245 224 144 200 249 16 115 32 30 283 84 252 97 54 232 228 234 137 226 126 188 248 286 220 11 135 20 193 77 102 190 104 176 43 164 255 196 178 289 218 158 112 62 292 21 272 118 192 81 66 93 19 184 242 205 271 42 22 235 262 142 156 260 113 291 131 64 246 61 35 197 238 50 138 213 41 119 273 157 8 296 100 33 254 152 71 111 36 257 18 277 146 233 160 96 52 230 63 46 251 53 56 14 279 206 79 223 28 5 148 145 9 58 222 90 120 59 37 284 274 38 253 215 117 183 4 73 136 209 23 180 187 2 44 7 74 15 129 17 240 88 6 25 82 244 65 10 13 > 46 1 -0.57 10 0.27 11 0.27 12 0.41 13 -0.14 14 0.62 15 -0.15 16 -0.15 17 0.12 18 -0.15 19 -0.15 2 -0.28 20 -0.15 21 -0.11 22 0.54 23 0.09 24 0.09 25 -0.15 26 -0.14 27 -0.15 28 -0.15 29 -0.14 3 -0.57 30 -0.15 31 -0.15 32 0.14 33 -0.01 34 0.14 4 -0.81 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.37 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.54 61 0.15 65 0.15 7 0.3 > 10.2 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 5 2 23 28 31 33 rings 6 13 15 16 18 19 20 rings 6 24 25 26 27 29 30 rings 6 4 7 8 9 10 11 rings > 34 > 0 > 0 > 0 > 1 > 0 > 1 > 4 > 000F9BDC00000001 > 84.5021 > 50.752 > 10369192 42 18334009468068027429 10674148 151 15985101894812114371 11135609 187 18341048528508297545 11443803 9 18410002226895391826 11991303 11 18409444812485440566 12013929 94 18411701020464651793 12522641 33 18410011001608581021 13150687 139 18410863122883042510 1361 2 18410011001176388853 13673619 4 12895349980100165032 13726171 33 18409451371770323019 13911987 19 18343022177306717137 14068700 686 18192145998001466245 14347424 109 8430303641837226022 14930077 153 18118691151874055876 15064981 194 18265633137322459412 15131766 46 14564535183161922182 15276724 80 18054794154876438398 15320295 40 11674882204346549221 15444296 7 18187933936289629071 15444296 8 17627506369822439199 15538507 32 18411979199873293724 16126227 98 18410008866719801413 16992610 120 18261967297336449716 16992727 255 18341612641774876607 18365409 1 18339642343230426423 19301679 30 8358272449021873472 19304144 158 17896031054205635509 20505436 4 18040992943095916786 20609170 92 18343033189882913478 21344244 181 17703513203215589726 21360443 126 18410852196185242478 21521721 280 18411420579757609657 23516275 137 17059794225894469359 23576562 1 18190744330448817861 24771293 8 17822294548735458261 3103668 31 18124873710322059391 4258327 124 18042136486823200900 44249763 50 18339070623117290312 5171179 24 17484229013563661699 5265222 85 18412539942750659621 5486654 2 18342454837754196649 5776283 40 18343014541250419113 6057620 51 18271239423328629441 6327066 14 18409730659812178902 7237137 82 18057335096557750650 > 667.15 23 4.85 1.29 5.44 5.2 -0.35 -26.39 8.77 -2.28 0.87 -0.03 0.32 0.24 > 1435.791 > 365.9 > 2 5 10 $$$$