56809468 -OEChem-04182420383D 45 47 0 1 0 0 0 0 0999 V2000 -4.7839 1.0706 0.7875 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6560 2.7147 0.6458 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7517 -0.7502 -2.5510 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7557 -3.4791 1.9311 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0295 0.3841 0.5530 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9203 0.0125 -1.4302 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8874 -4.3115 -0.2075 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2858 0.6276 -0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9996 -0.4486 -0.1731 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2218 1.4083 0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0069 1.1362 0.7529 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5706 -0.8757 1.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8946 0.7789 -0.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2244 1.5530 0.6203 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2448 -0.3735 -1.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3146 0.4330 -0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9362 1.9043 1.7549 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3251 1.7769 1.7948 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4461 -1.9959 0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4893 -0.6986 -0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5124 1.3144 -1.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3517 -0.4014 0.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9924 -3.3137 0.7381 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7476 1.3612 -1.8287 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5869 -0.3545 -0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7847 0.5268 -1.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5810 -1.2856 0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6123 -0.7330 1.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2670 -1.1476 1.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3374 0.4106 -1.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3569 -0.1294 -2.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4249 2.4001 2.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8644 2.1888 2.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7261 -1.7165 -0.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3987 -2.1859 -0.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6488 -1.6418 -0.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0225 -0.7738 0.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9558 0.0928 -0.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7179 1.9569 -1.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2451 -1.0888 1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 2.0426 -2.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3960 -1.0015 -0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7462 0.5627 -1.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0911 -4.1528 -1.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5970 -5.2482 0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 14 2 0 0 0 0 3 15 2 0 0 0 0 4 23 2 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 31 1 0 0 0 0 7 23 1 0 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 15 1 0 0 0 0 9 20 1 0 0 0 0 9 27 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 18 2 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 23 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 24 1 0 0 0 0 21 39 1 0 0 0 0 22 25 2 0 0 0 0 22 40 1 0 0 0 0 24 26 2 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 M END > 56809468 > 0.8 > 1 157 62 66 149 92 209 106 207 262 285 318 110 173 241 296 95 85 187 129 290 76 261 231 230 225 17 226 312 298 123 147 104 59 192 254 124 300 269 185 143 246 242 282 81 248 52 137 181 15 184 259 146 278 196 139 27 239 194 9 201 297 89 145 51 274 69 171 244 128 234 257 112 249 263 158 314 205 294 65 87 148 125 71 284 170 193 108 289 93 227 73 75 152 180 24 260 198 313 190 142 116 49 63 72 12 293 223 82 310 68 162 204 221 155 141 23 156 10 99 224 50 280 178 308 200 118 271 303 94 270 253 265 228 115 255 53 140 320 127 74 174 163 197 70 208 305 60 279 238 275 210 33 6 232 301 35 272 277 80 216 113 317 222 169 18 96 250 258 126 179 211 186 56 48 159 102 55 39 114 132 135 214 61 183 100 120 11 306 25 58 91 218 105 273 29 302 217 90 22 13 45 251 153 107 134 21 235 166 215 307 229 264 2 98 309 144 83 43 34 26 154 103 176 111 7 40 122 57 130 119 101 42 172 316 138 295 161 109 77 175 243 14 311 41 20 8 150 5 283 44 168 86 237 97 88 212 151 266 47 219 182 321 240 202 199 191 287 276 281 37 31 165 256 46 286 84 36 78 136 19 64 245 203 177 67 319 131 206 16 288 117 30 213 4 188 268 267 54 32 195 28 160 292 220 121 299 252 247 133 315 291 236 79 3 38 164 304 233 167 189 > 36 1 -0.33 10 0.09 11 0.1 12 0.3 13 -0.15 14 0.54 15 0.57 16 0.12 17 -0.15 18 -0.15 19 0.06 2 -0.57 21 -0.15 22 -0.15 23 0.57 24 -0.15 25 -0.15 26 -0.15 3 -0.57 30 0.15 31 0.37 32 0.15 33 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.37 45 0.37 5 -0.48 6 -0.55 7 -0.8 8 0.12 9 0.29 > 6.6 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 donor 6 1 6 8 9 11 15 rings 6 16 21 22 24 25 26 rings 6 8 10 11 13 17 18 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 9 > 0362D7FC00000001 > 91.7955 > 40.615 > 10090160 65 18260833661555371570 10319688 77 16888051402282368338 11069576 57 18195224647354129319 11135609 187 18410013264761433760 11421498 54 18339644442883780313 11445158 3 17319060291088173449 11545043 162 15267337444815551719 11578080 2 17898570869904026333 11991303 11 17459489890771406962 12236239 1 18342746195451162036 12403259 327 12391510931677518181 12553582 1 17988343928606297975 12788726 201 17845656937452506769 13149001 5 18196379332511142664 13583140 156 16443359693075157120 13911987 19 17968678093422783716 14767858 380 18411422825624513756 14931854 50 18412822482678969079 15537594 2 18202284684957043435 17138139 8 18270949266993814630 17492 54 18187653530759923656 17980427 23 12107799539462066234 19319366 153 18409157810070774134 20028762 73 18201999928346179102 20567600 347 18342466898297131990 21033650 10 17556620640948345060 21054139 6 18412545401036829986 21267235 1 17846223289093982861 21344244 181 18201734954797649286 21344244 246 18264213522204437046 22393880 68 18272364248470287609 235170 7 17603576405702824575 23559900 14 16559024978853589073 23569917 315 18408891707373093522 2838139 119 15864066624303550076 4098825 35 17749664070515823293 484989 97 18191036796531649466 59755656 215 17418380164478089581 6009941 240 14116976624879159530 7970288 3 17346307258802643631 > 506.37 12.75 3.21 1.79 3.16 4.16 -0.41 -0.83 -6.79 -1.48 1.51 0.76 -0.01 -2.26 > 1072.647 > 282.1 > 2 5 10 $$$$