25010880 -OEChem-03282409463D 68 71 0 1 0 0 0 0 0999 V2000 -0.1204 -3.9760 -0.6747 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0621 1.9739 -0.1332 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4227 0.5441 2.3136 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0948 -5.0953 0.2139 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0906 -4.1403 -2.1103 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4959 2.4729 -1.8436 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3145 0.1464 0.0281 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9582 -2.7095 -0.2423 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.2222 2.3039 0.3756 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3058 1.5606 -0.3206 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3050 -0.8038 -1.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9849 -1.5572 -1.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9169 -2.3107 1.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2561 -1.7312 1.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3423 -0.2405 1.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5310 1.9200 -1.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0127 1.9016 -1.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8415 1.5840 -0.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6569 -3.2251 -0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4206 0.3292 -0.6934 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4728 2.5285 0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3546 -2.4706 -1.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1745 -3.3866 1.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5700 -1.8778 -0.8424 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3898 -2.7937 1.3859 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6309 0.0189 -0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6833 2.2184 0.9249 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0876 -2.0392 0.4428 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2984 2.2736 -0.6512 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 0.9636 0.7358 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3865 -1.4041 0.8085 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6076 2.5717 0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3912 2.5586 1.4461 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1907 2.8501 -0.9438 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7583 2.8239 1.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5577 3.1155 -1.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3414 3.1023 0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3396 2.1544 0.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -1.5193 -0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4843 -0.2983 -2.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9147 -1.9321 -2.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1291 -0.9000 -1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1065 -1.5947 1.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7363 -3.1971 1.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3555 -1.8613 2.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1079 -2.2464 1.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5155 3.0003 -1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5070 1.4625 -2.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1168 2.8956 -1.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7737 1.1978 -1.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9754 -0.4047 -1.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0307 3.5087 0.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9686 -2.3280 -2.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6510 -3.9710 1.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1026 -1.2915 -1.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7847 -2.9269 2.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0873 -0.9541 -0.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1748 2.9538 1.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2058 0.7229 1.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3334 -0.9623 1.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1878 -2.1495 0.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6502 -0.5985 0.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8650 2.1090 1.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9495 2.3420 2.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6485 2.8774 -1.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3687 2.8126 2.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0132 3.3320 -1.9881 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4058 3.3083 0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 8 1 0 0 0 0 1 19 1 0 0 0 0 2 17 1 0 0 0 0 2 29 1 0 0 0 0 3 15 2 0 0 0 0 6 29 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 29 1 0 0 0 0 9 32 1 0 0 0 0 9 63 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 16 18 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 26 1 0 0 0 0 20 51 1 0 0 0 0 21 27 2 0 0 0 0 21 52 1 0 0 0 0 22 24 1 0 0 0 0 22 53 1 0 0 0 0 23 25 2 0 0 0 0 23 54 1 0 0 0 0 24 28 2 0 0 0 0 24 55 1 0 0 0 0 25 28 1 0 0 0 0 25 56 1 0 0 0 0 26 30 2 0 0 0 0 26 57 1 0 0 0 0 27 30 1 0 0 0 0 27 58 1 0 0 0 0 28 31 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 33 64 1 0 0 0 0 34 36 2 0 0 0 0 34 65 1 0 0 0 0 35 37 2 0 0 0 0 35 66 1 0 0 0 0 36 37 1 0 0 0 0 36 67 1 0 0 0 0 37 68 1 0 0 0 0 M END > 25010880 > 1.2 > 4 246 27 137 97 105 149 227 21 153 63 100 108 156 145 47 187 184 213 106 203 241 258 74 76 148 33 62 144 121 10 77 112 163 255 107 197 125 39 235 124 201 249 54 89 85 102 57 96 173 64 160 220 224 61 222 194 60 110 218 140 71 126 103 190 183 247 199 232 142 114 91 265 157 231 174 254 185 113 116 59 192 248 37 119 101 225 215 223 3 98 81 130 52 172 132 171 188 40 120 55 165 179 240 208 82 88 251 31 5 84 29 236 151 212 161 127 233 42 167 189 147 139 20 115 80 104 99 162 111 1 36 178 195 176 50 118 133 94 186 217 182 226 204 250 23 155 166 207 229 122 68 193 219 16 51 180 73 168 87 22 25 206 228 69 200 92 152 159 86 245 230 141 58 253 93 209 75 158 129 175 143 234 83 117 177 196 242 11 41 65 154 134 136 198 210 15 70 14 19 24 181 170 7 109 263 261 43 150 53 45 211 9 131 13 79 205 90 260 34 191 239 237 32 67 35 238 28 46 128 264 216 2 66 259 257 38 214 164 12 262 243 123 72 221 44 56 266 202 138 95 48 244 135 252 30 49 6 18 26 256 17 146 78 169 8 > 52 1 1.45 10 0.3 11 0.3 12 0.36 13 0.36 14 0.06 15 0.57 16 0.14 17 0.28 18 -0.14 19 -0.01 2 -0.43 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.14 29 0.78 3 -0.57 30 -0.15 31 0.14 32 0.12 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 4 -0.65 5 -0.65 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 63 0.37 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 7 -0.66 8 -0.85 9 -0.55 > 11.2 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 donor 6 18 20 21 26 27 30 rings 6 19 22 23 24 25 28 rings 6 32 33 34 35 36 37 rings 7 7 8 11 12 13 14 15 rings > 37 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 017DA2C000000004 > 89.8439 > 45.691 > 10675989 125 17833547895426559749 10985338 1 13704798208897857478 11135609 187 18338790101898035421 11136131 41 18188768323713164467 11513181 2 18272654549652401703 12422481 6 18340499945125165174 12441699 111 18194967572398123264 12522641 33 18263076619050227229 12788726 201 18268137825089627311 13692114 37 18413103966013336428 14028597 1 17388796842471539320 14279260 333 17822560695205524018 14725015 67 18193559102487163875 14904385 31 18340207376163949257 15276724 80 18196092372929727804 15297060 5 18343584023105416320 15439362 3 18049159969907847925 16112460 7 18339078168651921905 19319366 153 18128810850769616700 20764821 26 18338514124019845495 21133410 38 18271814455013887651 21987440 362 18338521846001837606 25223398 141 18339644554948750696 4403749 210 18337666516076458960 469060 322 17022615407824951964 5080951 261 18116127017823434828 5085150 59 18411982477106426461 5776283 40 18122644759639001790 6669772 16 18265338309634673853 > 721 15.26 6.36 1.63 11.09 4.54 -0.16 -16.23 -3.49 -7.76 0.73 -0.2 0.26 0.28 > 1520.744 > 402.5 > 2 5 10 $$$$