72674797 -OEChem-05042418033D 81 86 0 1 0 0 0 0 0999 V2000 0.1987 1.2043 1.2663 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3995 -1.5781 -1.9374 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8262 0.0537 -4.8566 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0277 -0.0403 -2.3055 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1069 -1.7330 -0.5919 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1755 0.3875 -2.0522 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7049 3.2624 1.2563 N 0 0 2 0 0 0 0 0 0 0 0 0 0.3928 -2.1988 -0.9994 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5917 2.2426 -0.4542 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5376 2.4600 0.6618 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1029 1.2703 -1.5546 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7734 3.0636 0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1004 0.9582 -3.0244 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0355 3.5843 -1.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4920 -1.4669 -0.6142 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4311 -0.9118 -1.5687 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5106 -1.4611 0.7748 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8515 0.9363 2.5053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5307 -0.7810 1.5604 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4029 -2.2469 1.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2372 0.3467 2.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2826 -2.6827 0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1334 0.1149 -4.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4889 1.0785 -2.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0842 3.3208 0.7643 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3821 4.4851 1.9971 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0225 -2.4756 -2.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8456 -1.2756 1.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0792 -2.6393 2.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2819 0.9461 3.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4336 -3.4762 0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6203 1.9530 0.4347 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8655 -0.6610 2.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2288 -3.4327 2.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5842 0.4500 3.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8960 -3.8420 1.4284 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0674 1.6762 -0.8596 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6665 0.9655 1.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5508 0.4089 -1.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1606 -0.3102 1.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5961 -0.5577 -0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3778 -1.3982 -1.9682 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4729 1.8000 0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9859 3.1271 1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2939 0.6407 -1.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6785 1.8097 -2.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1967 2.3614 -0.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6041 4.0010 -0.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7364 1.9546 -3.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2660 4.3041 -0.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2649 4.0220 -1.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9421 3.4748 -1.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2326 0.2148 3.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8543 1.8399 3.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7884 0.5902 -5.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4937 -0.9060 -4.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0017 0.1194 -2.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4568 1.5556 -1.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1260 1.6960 -3.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1713 4.0040 -0.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7502 3.7265 1.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3797 4.4444 2.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4498 5.3800 1.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0695 4.6110 2.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8598 -1.8753 -2.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8380 -2.2248 -3.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1991 -3.5418 -2.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0889 -2.1485 0.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4304 -2.3319 3.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0866 1.8129 3.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9579 -3.8017 -0.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8776 -1.0517 2.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6034 -3.7316 3.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3762 0.9299 3.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7883 -4.4566 1.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8903 -0.4664 -5.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0381 2.4253 -1.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3217 1.1842 2.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1979 -1.0745 1.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8082 -2.0776 -2.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4469 -1.5434 -2.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 18 1 0 0 0 0 2 16 2 0 0 0 0 3 23 1 0 0 0 0 3 76 1 0 0 0 0 4 39 1 0 0 0 0 4 42 1 0 0 0 0 5 41 1 0 0 0 0 5 42 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 7 12 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 15 1 0 0 0 0 8 22 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 43 1 0 0 0 0 10 12 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 21 1 0 0 0 0 19 28 2 0 0 0 0 20 22 1 0 0 0 0 20 29 2 0 0 0 0 21 30 2 0 0 0 0 22 31 2 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 32 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 33 1 0 0 0 0 28 68 1 0 0 0 0 29 34 1 0 0 0 0 29 69 1 0 0 0 0 30 35 1 0 0 0 0 30 70 1 0 0 0 0 31 36 1 0 0 0 0 31 71 1 0 0 0 0 32 37 2 0 0 0 0 32 38 1 0 0 0 0 33 35 2 0 0 0 0 33 72 1 0 0 0 0 34 36 2 0 0 0 0 34 73 1 0 0 0 0 35 74 1 0 0 0 0 36 75 1 0 0 0 0 37 39 1 0 0 0 0 37 77 1 0 0 0 0 38 40 2 0 0 0 0 38 78 1 0 0 0 0 39 41 2 0 0 0 0 40 41 1 0 0 0 0 40 79 1 0 0 0 0 42 80 1 0 0 0 0 42 81 1 0 0 0 0 M END > 72674797 > 1 > 1 65 9 20 227 72 126 171 66 95 218 37 200 209 120 139 71 206 33 136 203 263 90 244 148 152 27 207 39 283 121 45 247 223 234 132 175 189 235 191 249 67 100 172 165 142 76 230 289 275 205 4 122 183 61 258 245 41 185 211 213 15 129 18 146 57 178 208 161 240 149 241 180 192 144 224 253 243 58 131 169 265 141 138 232 219 49 210 42 106 217 260 112 277 237 29 256 291 212 22 251 94 14 276 261 60 252 259 199 233 80 177 103 231 246 288 198 262 242 264 125 248 5 285 176 124 170 92 107 193 24 88 214 135 52 278 12 34 114 147 194 79 151 3 153 47 75 280 123 196 84 179 133 98 168 8 38 255 96 225 97 25 73 140 290 195 86 238 50 202 113 31 150 87 173 13 55 78 164 68 43 197 190 17 64 157 158 272 159 119 188 156 254 6 137 282 83 23 118 110 89 63 187 266 28 51 128 104 85 201 16 56 274 166 167 19 204 81 105 269 30 48 221 26 21 116 35 228 250 10 220 2 273 32 284 174 70 46 91 239 271 36 287 222 216 186 115 270 257 155 62 111 184 127 54 117 11 182 236 292 59 7 268 74 40 281 109 82 101 154 93 69 108 99 143 279 226 286 229 130 145 215 162 102 163 134 53 44 77 160 267 181 > 50 1 -0.56 10 0.28 11 0.3 12 0.27 13 0.3 15 -0.24 16 0.71 17 -0.05 18 0.42 19 0.05 2 -0.57 21 -0.14 22 -0.15 23 0.28 25 0.41 26 0.27 27 0.26 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.14 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.08 4 -0.36 40 -0.15 41 0.08 42 0.56 5 -0.36 6 -0.66 68 0.15 69 0.15 7 -0.81 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.4 77 0.15 78 0.15 79 0.15 8 0.05 > 7.8 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 cation 1 8 cation 5 4 5 39 41 42 rings 5 8 15 17 20 22 rings 6 19 21 28 30 33 35 rings 6 20 22 29 31 34 36 rings 6 32 37 38 39 40 41 rings > 42 > 0 > 3 > 0 > 0 > 0 > 1 > 1 > 0454EDED00000001 > 127.8898 > 66.219 > 10581848 31 18186799209814517074 11285246 1 17195771812015994846 11513181 2 17984403171026248275 11578080 2 17416706815318067002 12156800 1 18336553832353165944 13636023 51 15769492041578380929 161222 10 18339922598082639257 17809404 112 18056457501337047733 17909252 39 17489596644652034837 17974551 9 17612842178556659202 18603816 31 14965382655040960934 20764821 26 18264505021386169571 22121540 332 17988065816805784808 35225 105 17833252496270500159 392239 28 18196633134380127971 469060 322 17025130961754409258 46939830 39 17023173878232958806 57527358 35 15936407884104846347 > 820.05 9.24 4.85 4.28 7.25 0.12 3.22 0.67 1.78 2.61 -2.32 -4.95 0.77 -2.13 > 1791.06 > 446.9 > 2 5 10 $$$$