20854162 -OEChem-05042401013D 66 70 0 1 0 0 0 0 0999 V2000 -3.8920 -0.0192 -1.8472 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6681 5.6826 -1.6098 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9761 5.8412 0.1130 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4470 4.4385 -1.4805 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8687 -3.4585 -1.1765 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3765 0.8221 2.1230 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9682 -1.9866 0.5467 N 0 0 2 0 0 0 0 0 0 0 0 0 2.2019 -1.8969 0.5048 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4718 0.0599 1.0107 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6099 -1.6381 0.1075 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5672 -0.1232 0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0195 0.3349 0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8242 -0.9311 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5176 -2.3497 0.8958 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3978 -3.3070 0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8175 -3.6045 0.5386 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4528 -2.4880 -0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1544 -1.9009 -0.8105 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8165 -0.6591 -0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5465 -1.2230 0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3893 -2.0161 -2.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3477 -0.7702 -1.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6054 0.7955 1.9379 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6308 -1.4484 -2.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8546 0.0878 1.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7744 -0.8724 0.6311 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8218 1.8705 1.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9275 -0.9557 -0.7544 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5885 -1.6438 1.4726 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4528 2.7109 0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5373 2.0288 1.5125 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8902 -1.8201 -1.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6345 3.8678 -0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7247 3.7097 -0.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2655 3.0274 0.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5389 -2.5076 0.9303 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6913 -2.5941 -0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4131 4.9363 -0.7414 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4886 -1.8399 -0.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9582 0.3680 -0.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1525 0.1500 1.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1725 1.0688 -0.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3092 0.8035 1.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -0.8664 0.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9924 -1.0588 -1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5680 -3.4331 0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6155 -2.1581 1.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3224 -3.4120 -0.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7494 -4.0719 0.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8602 -1.0624 0.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5534 -2.9938 0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9479 -3.4487 1.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0582 -4.6520 0.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1367 -1.2063 1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1393 -2.5316 -2.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2034 1.2910 2.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9729 0.0952 2.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0303 -1.5357 -3.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5135 2.6163 0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0416 1.3801 2.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4923 -1.5796 2.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0233 -1.9076 -2.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2344 4.3565 -1.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3243 3.1419 1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1645 -3.1072 1.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4333 -3.2644 -0.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 28 1 0 0 0 0 2 38 1 0 0 0 0 3 38 1 0 0 0 0 4 38 1 0 0 0 0 5 17 2 0 0 0 0 6 25 2 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 8 14 1 0 0 0 0 8 17 1 0 0 0 0 8 50 1 0 0 0 0 9 19 1 0 0 0 0 9 23 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 39 1 0 0 0 0 11 12 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 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 18 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 22 2 0 0 0 0 20 54 1 0 0 0 0 21 24 2 0 0 0 0 21 55 1 0 0 0 0 22 24 1 0 0 0 0 23 27 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 25 26 1 0 0 0 0 26 28 1 0 0 0 0 26 29 2 0 0 0 0 27 30 2 0 0 0 0 27 31 1 0 0 0 0 28 32 2 0 0 0 0 29 36 1 0 0 0 0 29 61 1 0 0 0 0 30 34 1 0 0 0 0 30 59 1 0 0 0 0 31 35 2 0 0 0 0 31 60 1 0 0 0 0 32 37 1 0 0 0 0 32 62 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 33 38 1 0 0 0 0 34 63 1 0 0 0 0 35 64 1 0 0 0 0 36 37 2 0 0 0 0 36 65 1 0 0 0 0 37 66 1 0 0 0 0 M END > 20854162 > 1 > 1 42 109 142 279 147 234 110 126 239 91 51 208 132 154 236 254 58 256 90 73 17 237 271 101 121 124 139 200 226 179 182 251 185 32 190 221 199 249 264 119 184 244 86 211 260 38 96 131 138 241 183 10 242 111 168 158 248 161 40 276 258 171 81 5 37 233 178 206 151 146 245 255 267 164 238 76 191 49 257 149 100 150 277 130 98 269 189 219 83 103 216 210 41 177 77 21 122 135 252 70 157 128 270 240 180 79 192 67 66 59 259 243 253 9 230 97 57 94 78 215 201 165 99 105 148 140 261 60 174 133 156 231 166 207 20 223 93 188 36 15 63 95 224 117 27 250 127 222 52 6 173 176 278 43 227 19 144 167 272 64 24 235 87 194 220 118 274 232 7 39 48 163 3 75 218 26 107 31 113 186 152 205 195 54 275 229 134 88 213 47 129 69 273 102 145 193 29 68 84 106 265 116 162 246 125 214 74 217 262 2 187 204 46 196 53 197 153 80 89 247 8 92 141 65 18 71 225 34 23 137 266 175 172 115 11 112 50 25 136 114 28 159 169 72 22 62 268 45 160 203 263 181 13 108 202 170 155 228 30 143 44 4 104 280 16 56 120 14 198 12 61 212 123 35 55 82 209 33 85 > 47 1 -0.2 10 0.27 13 0.27 14 0.3 15 0.27 17 0.54 18 0.09 19 0.12 2 -0.34 20 -0.15 21 -0.15 22 0.1 23 0.44 24 -0.15 25 0.54 26 0.09 27 -0.14 28 0.1 29 -0.15 3 -0.34 30 -0.15 31 -0.15 32 -0.15 33 -0.14 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 1.16 4 -0.34 5 -0.57 50 0.37 54 0.15 55 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 7 -0.81 8 -0.73 9 -0.48 > 9.4 > 9 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 donor 5 7 10 11 12 13 rings 6 18 19 20 21 22 24 rings 6 26 28 29 32 36 37 rings 6 27 30 31 33 34 35 rings 7 1 9 19 22 25 26 28 rings > 38 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 013E359200000001 > 110.6739 > 45.69 > 10670039 82 18270688550696377870 11445158 3 18341046427963095007 11763715 3 18121525482334430703 12166972 35 18187085053178480574 12422481 6 17917154888028867139 12522641 126 18049996989992270935 133893 2 18267604549197084217 13782708 43 17676208008919028195 14394314 77 18340776970426846800 14415361 192 18262252078510369068 14840074 17 18273215300555452218 14955137 171 18201434830771816923 15444296 8 18336826395093383077 15876981 60 18115878394808374285 15927050 60 17620477243377571326 17899979 19 18412538821068032332 18336668 15 17989203750651334323 19319366 153 17837778090056771257 19611394 137 18336272343922679491 20642791 178 18202015343421128369 20771845 171 18047183344484991551 21360443 120 17977670036611148300 21927370 108 18337965493060530563 25019877 29 16989125357422129862 469060 322 18340779130293548258 513202 73 18266740178227865194 563151 97 8357992111652756143 57527293 21 17986402083550543731 6669772 16 17977104891971389869 > 737.37 16.09 6.75 1.8 12.84 12.41 -0.31 -21.91 3.24 6.71 -2.07 -2.07 0.12 -1.36 > 1593.463 > 409.4 > 2 5 10 $$$$