70290600 -OEChem-05052402593D 68 71 0 1 0 0 0 0 0999 V2000 -0.9254 -1.0733 -2.8072 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9969 2.1504 -0.4601 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5073 -3.3166 -1.8267 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 1.4846 -2.9528 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0189 3.2603 -0.9663 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3705 -1.4082 -1.0177 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1659 4.5484 0.2119 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7203 -2.5623 0.3871 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1258 -1.6315 -0.7148 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3673 2.1909 -1.6662 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6357 0.8508 -1.6495 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4898 1.3189 -0.7562 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6227 2.6769 -2.7091 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6068 -0.6231 -1.8823 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1616 -0.8339 0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4328 -2.8631 -1.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2934 3.1570 -0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5834 -0.4871 -0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3522 -3.5477 -0.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7173 4.4284 0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4021 0.1333 0.7334 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0645 -3.1406 -0.6965 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1527 -0.6773 1.5849 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4083 1.5176 0.9037 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9096 -0.1038 2.6065 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1651 2.0914 1.9252 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0421 -2.0582 0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9158 1.2807 2.7767 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5669 -1.5053 1.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8562 -2.0969 -0.6868 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8782 -1.0111 1.6005 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6327 -1.0955 0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4388 -0.4452 2.7581 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9352 -0.6047 0.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7440 0.0380 2.7446 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4930 -0.0421 1.5772 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1319 1.5635 -2.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5897 1.2126 -1.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8908 1.9079 0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0995 0.5012 -0.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2489 3.4937 -2.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1254 3.0204 -3.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3177 1.7243 -3.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4907 4.1148 -0.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6584 0.0424 0.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1918 -1.5571 0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2951 -3.1234 -2.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4284 -3.2139 -0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5757 0.1872 -1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0936 -1.3907 -0.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5355 -3.3650 0.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4202 -4.6333 -0.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3906 4.3762 1.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2547 5.3009 -0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1542 -1.7573 1.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8256 2.1591 0.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6023 3.7737 0.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4612 5.3956 0.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2130 -2.4779 1.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4937 -0.7350 3.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1694 3.1693 2.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5048 1.7275 3.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9562 -1.4555 2.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5598 -2.5009 -1.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8612 -0.3774 3.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5426 -0.6553 -0.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1738 0.4749 3.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5122 0.3326 1.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 17 2 0 0 0 0 3 22 2 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 4 43 1 0 0 0 0 5 10 1 0 0 0 0 5 17 1 0 0 0 0 5 44 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 20 1 0 0 0 0 7 57 1 0 0 0 0 7 58 1 0 0 0 0 8 22 1 0 0 0 0 8 27 1 0 0 0 0 8 59 1 0 0 0 0 9 30 2 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 15 18 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 19 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 22 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 23 25 1 0 0 0 0 23 55 1 0 0 0 0 24 26 2 0 0 0 0 24 56 1 0 0 0 0 25 28 2 0 0 0 0 25 60 1 0 0 0 0 26 28 1 0 0 0 0 26 61 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 62 1 0 0 0 0 29 31 1 0 0 0 0 29 63 1 0 0 0 0 30 64 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 32 34 2 0 0 0 0 33 35 1 0 0 0 0 33 65 1 0 0 0 0 34 36 1 0 0 0 0 34 66 1 0 0 0 0 35 36 2 0 0 0 0 35 67 1 0 0 0 0 36 68 1 0 0 0 0 M END > 70290600 > 1.4 > 1 87 215 276 250 188 313 94 332 37 158 151 88 28 167 249 91 173 68 229 278 197 306 252 219 3 39 233 177 327 116 101 41 85 100 138 224 205 181 296 147 322 230 175 202 258 221 11 155 133 303 187 298 89 81 64 207 334 234 38 139 15 269 170 203 2 12 237 264 292 21 213 143 300 161 14 8 107 82 232 44 268 212 235 149 108 25 324 198 307 260 316 210 209 299 288 31 251 291 267 284 192 178 335 265 96 80 245 123 162 110 294 152 270 286 331 271 206 157 263 93 22 169 52 16 214 54 10 287 204 53 62 253 226 20 19 184 30 246 7 26 45 90 281 243 73 247 325 43 154 71 185 289 29 23 103 127 111 140 295 165 189 302 208 5 272 329 176 259 86 115 84 200 293 262 18 216 63 33 109 318 35 194 164 328 124 196 172 218 9 241 304 32 58 242 79 255 240 4 72 113 238 195 225 117 191 323 112 254 13 290 99 156 166 106 220 159 320 48 98 261 244 92 66 83 47 42 186 314 275 135 97 131 60 125 283 280 128 168 142 211 130 182 179 102 122 319 114 227 163 55 171 190 137 174 51 285 120 76 217 67 180 228 118 77 297 49 310 17 121 145 24 305 308 321 6 134 257 199 256 266 144 105 282 315 236 222 40 311 78 317 119 104 231 248 57 34 273 56 36 61 274 59 193 65 46 141 277 95 223 27 160 309 301 326 239 70 183 333 129 75 126 136 153 148 150 279 146 312 330 69 201 132 74 50 > 50 1 -0.57 10 0.3 11 0.33 13 0.27 14 0.57 15 0.3 16 0.3 17 0.57 18 0.14 19 0.06 2 -0.57 20 0.33 21 -0.14 22 0.57 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.12 28 -0.15 29 -0.15 3 -0.57 30 0.16 32 0.31 33 -0.15 34 -0.15 35 -0.15 36 -0.15 4 -0.9 43 0.36 44 0.37 5 -0.73 55 0.15 56 0.15 57 0.36 58 0.36 59 0.37 6 -0.66 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 7 -0.99 8 -0.55 9 -0.62 > 14 > 14 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 1 7 cation 1 7 donor 1 8 donor 1 9 acceptor 5 4 10 11 12 13 rings 6 21 23 24 25 26 28 rings 6 31 32 33 34 35 36 rings 6 9 27 29 30 31 32 rings > 36 > 0 > 2 > 0 > 0 > 0 > 1 > 6 > 04308CA800000001 > 88.33 > 71.082 > 12013929 29 17202470277755879432 12422481 6 18335136458463682057 12608794 3 18334845151911621034 12633257 1 18336535105752521014 14020679 6 18041006158647074139 14765038 42 18266177408700350788 15840311 113 17631178490067331019 15950262 2 15768911602433053314 16112460 7 18337665446438905680 16989378 47 11891623489727269217 20642791 268 18272933791619988687 21033648 29 18271254820406694827 21796203 349 18334006195118552296 22223350 30 16661223583727334051 392239 28 17603302656971904947 4112364 45 18343032103382599545 44802255 64 14979665658840320902 469060 322 18188193369072864791 56638632 10 18059559283736988041 6669772 16 10811066363892455039 > 693.37 15.82 4.88 3.02 11.62 3.41 -0.28 2.85 -18.44 -3.63 2.01 1.7 0.62 -1.65 > 1478.109 > 383.2 > 2 5 10 $$$$