71296120 -OEChem-04232402293D 76 79 0 1 0 0 0 0 0999 V2000 -8.9296 -1.2058 -0.1970 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.2397 -2.0716 1.6743 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.6813 -2.9792 -0.2209 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6456 3.4124 -0.0106 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5503 -2.3130 1.4504 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6302 -0.2539 -0.6797 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.0012 0.8917 -0.3960 N 0 0 1 0 0 0 0 0 0 0 0 0 3.9664 -0.9477 0.4034 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1173 0.4163 -0.8660 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6873 1.5385 1.2228 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6690 -0.9813 -1.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8868 -0.0552 -1.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1009 -2.2147 -0.5829 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2389 0.9619 -1.4055 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8341 1.7602 -0.6345 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5428 -1.1076 -0.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6462 -0.3529 0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6072 0.2810 -0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8423 -1.8351 0.7011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0954 -1.4241 -2.7594 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1070 1.5713 0.2703 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2355 2.4092 0.6246 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3723 2.9186 -0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2473 -1.2846 0.8475 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3463 0.6940 0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3443 -0.3494 0.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9468 0.2877 -0.8871 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8845 0.2951 1.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0854 -0.5176 -0.8552 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0229 -0.5101 1.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1022 -0.4253 -0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6855 0.6625 1.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6233 -0.9165 0.3684 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9034 4.6952 -0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8285 -1.4797 -1.6019 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9384 0.8440 2.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8423 -1.7747 0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3521 1.3603 0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6035 -0.6035 -2.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 0.8487 -2.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 -2.9265 -0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8072 -2.7914 -1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 1.6596 -1.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1850 0.7545 -2.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1092 2.5700 -1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3164 -1.9705 0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0013 -1.4729 -1.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4979 -1.0395 0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3236 -0.1552 1.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4875 0.8869 -0.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9694 0.8773 0.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1810 -1.3131 1.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1928 -2.7434 1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2920 -2.1629 -2.6964 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8882 -1.9422 -3.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7901 -0.6115 -3.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8412 1.7942 1.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 3.0382 0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9445 3.0539 1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1276 1.6643 1.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3942 2.8066 -1.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6164 3.6667 -0.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5412 0.5872 -1.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4285 0.6026 2.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5464 -0.8290 -1.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4263 -0.8095 2.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8950 5.0177 -0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8959 4.6527 -1.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1663 5.4222 -0.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8257 -1.3659 -2.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5415 -1.4130 -2.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9273 -2.4781 -1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0063 -0.0564 3.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3547 1.6747 3.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8860 1.0727 2.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1619 2.0499 -0.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 2 37 1 0 0 0 0 3 37 1 0 0 0 0 4 23 1 0 0 0 0 4 34 1 0 0 0 0 5 24 2 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 7 15 1 0 0 0 0 7 17 1 0 0 0 0 7 21 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 24 1 0 0 0 0 9 31 2 0 0 0 0 9 38 1 0 0 0 0 10 32 1 0 0 0 0 10 38 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 12 18 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 19 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 22 1 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 23 1 0 0 0 0 21 25 1 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 31 1 0 0 0 0 26 32 2 0 0 0 0 27 29 1 0 0 0 0 27 63 1 0 0 0 0 28 30 2 0 0 0 0 28 64 1 0 0 0 0 29 33 2 0 0 0 0 29 65 1 0 0 0 0 30 33 1 0 0 0 0 30 66 1 0 0 0 0 31 35 1 0 0 0 0 32 36 1 0 0 0 0 33 37 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 36 73 1 0 0 0 0 36 74 1 0 0 0 0 36 75 1 0 0 0 0 38 76 1 0 0 0 0 M END > 71296120 > 1.2 > 1 82 105 177 258 231 295 263 53 113 183 55 174 237 185 72 92 163 240 66 131 49 208 220 152 238 129 209 261 216 97 125 268 104 247 88 256 136 266 271 51 181 199 252 278 110 159 232 267 282 144 74 190 214 155 114 67 42 118 198 133 284 235 135 264 285 192 15 29 91 191 35 280 146 233 57 28 276 93 241 160 70 115 272 225 170 217 291 48 279 224 249 187 251 96 194 71 227 37 246 161 124 215 81 277 145 286 254 101 108 25 171 245 257 273 262 290 23 61 79 165 122 201 64 259 54 270 85 52 38 213 204 206 166 184 80 162 98 83 229 255 119 178 275 158 117 90 87 168 73 138 22 260 126 212 151 33 223 248 8 218 182 219 120 95 243 84 139 269 180 222 109 207 59 195 244 203 150 189 173 250 94 107 172 197 226 188 17 176 75 169 50 156 77 292 228 45 193 134 40 65 41 154 253 288 210 274 153 31 132 142 7 103 221 19 99 130 63 27 236 293 289 211 56 112 148 102 34 100 12 128 157 43 39 32 68 4 78 186 127 230 6 149 20 11 10 200 175 242 164 46 76 14 205 111 60 234 58 16 36 30 2 86 9 141 147 202 106 196 24 69 281 239 21 3 26 116 47 121 62 294 140 167 89 44 143 13 179 265 18 123 287 283 137 5 > 39 1 -0.34 10 -0.62 11 0.27 14 0.27 15 0.27 16 0.27 17 0.27 18 0.3 19 0.3 2 -0.34 21 0.41 23 0.28 24 0.54 25 -0.14 26 0.09 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 0.17 32 0.17 33 -0.14 34 0.28 35 0.14 36 0.14 37 1.16 38 0.47 4 -0.56 5 -0.57 6 -0.81 63 0.15 64 0.15 65 0.15 66 0.15 7 -0.81 76 0.15 8 -0.66 9 -0.62 > 10.4 > 10 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 cation 1 9 acceptor 3 9 10 38 cation 6 25 27 28 29 30 33 rings 6 6 7 14 15 16 17 rings 6 8 11 12 13 18 19 rings 6 9 10 26 31 32 38 rings > 38 > 1 > 1 > 0 > 0 > 0 > 1 > 1 > 043FE47800000001 > 112.9216 > 50.75 > 10 15 18202281415806611519 10674148 151 11527948950493694958 11146851 88 17676213498230058763 11991303 11 16558452154944090652 12098696 120 9871756788950833987 12120059 9 13190336894561386296 12373685 5 16515958182018914373 12522641 126 18044380649805712868 12596602 18 18188770540226895456 12643181 29 8502652597534718564 12977781 61 15649836503216986794 13008946 282 17096096921182764308 13560911 23 17894916213270120489 13692114 37 18261678168517936074 13782708 43 18194405489911752190 13811026 1 18341331119986269669 14118638 360 18187363190559530635 14849402 71 17060051618219080144 15183329 4 16588030086697916514 15326923 82 17846774140672982343 15728490 51 18410009974447271974 1577012 14 17895479111910248320 15840311 113 18335706083540476740 17686467 74 18410575115429814625 19315958 150 16988575563691948871 19611394 137 18341335569023677763 21130935 74 18189050906949394090 21223535 225 13840537420720677535 21772528 278 15626218031342060189 22149856 69 17987535761695179107 23559900 14 10881982595766656911 24771293 8 18202008728944730073 249057 25 17386019355239501077 2747138 104 18413110575983680019 3383291 50 18260271875654717339 3418910 222 18341059565809999980 3633792 109 16225767423911043719 397830 11 18272090448409529445 4149490 64 16733843020212842307 437795 51 17989481940252487104 4403749 210 18340480085127947077 4461854 278 17989211481646098551 474113 269 14418398989434232896 563151 40 15841541994515471742 59682541 35 18273216430195278147 6004065 56 16588029030431309126 6086070 43 12107796232933354053 6126387 218 15140952972300613151 6523845 18 17749390322845096446 6697151 62 14562537279659308182 9689198 14 13830129520196597866 > 723.56 26.98 3.22 1.8 0.95 2.85 -0.12 -6.13 -8.08 5.72 0.29 -1.81 -0.36 2.36 > 1535.708 > 406.8 > 2 5 10 $$$$