521308 -OEChem-10101916373D 59 64 0 1 0 0 0 0 0999 V2000 -0.3694 -0.5235 0.6697 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1811 -3.7438 -0.0991 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9182 1.6666 -0.4854 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2581 -1.5106 0.1634 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7526 0.2714 1.0312 N 0 0 2 0 0 0 0 0 0 0 0 0 -4.5250 0.7471 0.1454 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0406 -0.6821 0.6150 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2511 -1.2904 -0.1020 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2758 -0.1295 -0.3154 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7375 -1.5048 0.6526 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4942 -0.1925 2.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5081 0.4715 -0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6958 1.0345 -1.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6989 0.7627 1.9258 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2391 1.3295 -0.9602 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5178 -2.4367 -0.5708 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8790 -2.0410 -1.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1372 0.5448 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6605 -2.5640 -1.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5378 2.3665 -1.5758 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8908 1.1837 0.9976 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5729 1.5683 -0.6156 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1446 2.4935 -1.3873 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4381 1.8356 0.8354 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9522 1.9460 0.7542 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2298 -0.4420 0.9565 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9774 0.8919 -0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8472 -1.6775 0.3077 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5543 -0.3753 -0.6506 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7205 -2.0431 0.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1427 -0.5410 -0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6622 -2.0788 1.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7732 -1.0635 2.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6793 0.3114 2.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7987 0.7360 -2.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2815 1.9515 -1.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3600 1.7598 1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1031 0.8765 2.9396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3556 -2.0902 -1.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6491 -2.2132 -2.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4748 -3.1242 -2.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0549 3.0740 -2.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3269 1.2803 1.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6217 2.1873 0.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6845 0.7951 0.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3807 3.3097 -1.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0237 -4.2976 -0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1086 1.0509 1.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0480 2.7811 1.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3663 2.1318 1.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1981 2.8113 0.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6293 -0.3227 1.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1576 -0.6395 1.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2012 1.7430 -0.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4586 1.0715 0.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4008 -1.8864 -0.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6798 -2.5547 0.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6434 -0.2926 -0.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1664 -0.5398 -1.6634 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 1 0 0 0 0 2 47 1 0 0 0 0 3 22 1 0 0 0 0 3 24 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 5 21 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 30 1 0 0 0 0 9 13 1 0 0 0 0 9 31 1 0 0 0 0 10 16 1 0 0 0 0 10 32 1 0 0 0 0 11 14 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 20 1 0 0 0 0 16 19 1 0 0 0 0 16 39 1 0 0 0 0 17 19 2 0 0 0 0 17 40 1 0 0 0 0 18 22 2 0 0 0 0 19 41 1 0 0 0 0 20 23 2 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 23 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 28 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 29 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 M END > 521308 > 0.8 > 3 266 261 164 243 192 230 34 37 68 170 8 40 55 260 221 201 97 265 179 147 239 144 200 5 18 48 17 25 185 213 138 123 137 160 203 217 268 158 87 194 135 206 254 149 61 141 52 214 204 143 6 122 181 94 238 178 264 191 111 258 32 153 273 22 86 262 225 184 89 247 208 145 42 182 2 198 64 128 142 30 183 271 23 114 21 199 189 84 60 7 169 190 96 99 171 197 232 105 36 131 228 172 102 24 196 205 10 33 226 251 57 259 166 211 168 67 56 173 101 73 88 83 72 240 219 216 244 152 249 117 29 51 15 202 195 274 218 136 224 233 90 74 113 245 16 126 161 209 177 82 187 255 234 35 215 14 193 210 70 93 27 12 151 95 58 237 11 19 100 39 121 140 175 50 176 78 63 231 257 44 157 1 120 241 155 9 159 45 235 31 133 103 85 146 246 107 156 62 252 92 108 41 174 104 13 115 212 227 91 222 132 4 162 250 65 129 220 98 207 165 53 20 163 139 242 38 130 106 125 119 59 118 263 43 110 223 66 26 186 127 270 188 75 148 112 49 81 236 248 275 77 256 154 134 69 267 46 272 180 253 150 54 116 76 229 269 47 167 109 80 124 79 28 71 > 33 1 -0.36 10 0.28 12 -0.14 13 0.14 14 0.27 15 -0.14 16 0.42 17 -0.29 18 0.08 19 -0.29 2 -0.68 20 -0.15 21 0.27 22 0.08 23 -0.15 24 0.28 25 0.27 26 0.27 27 0.27 28 0.28 29 0.28 3 -0.36 4 -0.56 40 0.15 41 0.15 42 0.15 46 0.15 47 0.4 5 -0.81 6 -0.81 7 0.14 8 0.14 9 0.27 > 6.4 > 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 5 1 7 10 12 18 rings 6 12 15 18 20 22 23 rings 6 4 6 26 27 28 29 rings 6 5 7 8 9 11 14 rings 6 7 8 10 16 17 19 rings 6 7 8 9 12 13 15 rings > 29 > 0 > 5 > 0 > 0 > 0 > 1 > 1 > 0007F45C00000003 > 95.3632 > 68.086 > 10165383 225 18201433706218327248 10906281 52 18041860444869154577 11421498 54 12607138304310243839 11488393 25 17559129682652425975 12035758 1 18127109902867630018 12422481 6 18270668780339662162 12553582 1 17823434707806622377 12596602 18 16917069958402165427 12730499 353 17918272056762971730 13140716 1 17977943819649104242 13224815 77 18335980861713457169 13583140 156 17632003140488607713 13782708 43 18270966713757593302 13911882 115 18272657826653964103 1454969 45 18334577975276690652 14863182 85 18342746203871798263 14955137 171 18411700980792490644 15183329 4 17967525750209323557 15788980 27 13840271390219385705 1601671 61 18408888455395956590 16945 1 17550656726632789070 17093844 170 18411141320277635367 17349148 13 18333457547194969929 17492 54 17824006552557946180 17857418 61 18040995146551223945 18222031 100 18187083927432863905 18681886 176 18337674212462265472 20028762 73 18412826914774196463 20691752 17 17678194705928020538 21197605 99 18266184014069960159 21673915 165 18342177743855202487 22079108 93 17988632021985577152 22149856 69 18200894932667438035 22956985 138 17973718074257391322 23559900 14 18268153063454102477 24771293 8 18335140912387966636 25222932 49 17313961838795613307 3004659 81 18259704515217755469 32027 91 17834672695631500423 338550 245 18411704313639399711 339767 52 18408882954159976861 392239 28 18060700610786264489 4340502 62 17918269857707937472 439807 62 17386853988615018875 463206 1 18198343052052484279 465052 167 17822296789985089145 5104073 3 18199473173315664867 59755656 215 18272091582450142374 6442390 28 18343017779223477218 > 563.37 12.58 3.01 1.52 19.11 1.48 0.16 -0.34 2.42 0.02 -1.12 -1.56 -0.28 0.34 > 1242.716 > 300.1 > 2 5 10 $$$$