68352943 -OEChem-04242400483D 74 78 0 0 0 0 0 0 0999 V2000 6.2527 0.4677 -1.4196 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6512 -2.2045 -1.6413 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3096 1.1366 1.7758 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3392 4.5047 -0.9580 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1299 -4.3972 0.0054 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0709 3.3688 0.1532 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0229 -1.6378 -1.0292 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0539 -0.5577 0.9387 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5833 0.0627 0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1713 1.1401 1.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6687 -1.1141 0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8117 1.7339 0.9162 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5763 -1.1151 -0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6953 2.8582 0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6716 1.1584 1.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9053 -2.2142 0.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7207 -2.2157 -0.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4151 1.7071 1.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4388 3.4070 -0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9573 -3.3157 0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2988 2.8315 0.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0497 -3.3149 0.9071 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0817 -0.9354 -1.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5978 -1.1077 -2.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0040 -0.6538 -0.3892 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3278 -1.3133 -0.8194 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3892 -0.3131 -0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1622 -0.8964 0.6964 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5077 -0.7413 -1.6898 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6574 0.4967 -0.4201 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3567 -0.0990 0.8085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8241 -1.2260 0.4812 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1695 -1.0710 -1.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5163 -0.0100 2.5985 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5533 5.0306 -1.4909 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0146 -4.3881 0.8947 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3664 2.8718 -0.9824 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9335 1.0098 -0.7028 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3709 -0.1830 1.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9190 0.9140 0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6435 0.3257 1.5123 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6527 0.5114 -0.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6015 -0.2740 0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9246 1.9383 1.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1835 0.7183 2.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4385 -0.2623 -1.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6162 3.2591 -0.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8222 0.2914 2.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7516 -2.2248 1.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2402 -4.1685 1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5715 -0.5148 -2.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1820 -0.2456 -1.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1899 -0.1272 -2.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4459 -1.8181 -3.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5249 -0.8320 1.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1163 -0.5975 -2.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1733 -1.4159 1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8308 -1.1617 -2.9329 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1164 0.2290 3.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9297 -0.8475 2.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5333 -0.3278 2.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0454 4.3140 -2.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2192 5.3912 -0.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 5.8997 -2.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4250 -5.2911 0.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3564 -4.3939 1.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3810 -3.5143 0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5421 3.4667 -1.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9730 2.9601 -1.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0799 1.8281 -0.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1558 1.4705 -1.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1666 -0.6406 2.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9135 1.3049 0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4227 0.2600 2.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 1 30 1 0 0 0 0 2 17 1 0 0 0 0 2 23 1 0 0 0 0 3 18 1 0 0 0 0 3 34 1 0 0 0 0 4 19 1 0 0 0 0 4 35 1 0 0 0 0 5 20 1 0 0 0 0 5 36 1 0 0 0 0 6 21 1 0 0 0 0 6 37 1 0 0 0 0 7 24 1 0 0 0 0 7 26 1 0 0 0 0 8 27 2 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 10 12 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 17 1 0 0 0 0 13 46 1 0 0 0 0 14 19 1 0 0 0 0 14 47 1 0 0 0 0 15 18 2 0 0 0 0 15 48 1 0 0 0 0 16 22 2 0 0 0 0 16 49 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 27 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 32 2 0 0 0 0 26 33 1 0 0 0 0 28 32 1 0 0 0 0 28 55 1 0 0 0 0 29 33 2 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 38 2 0 0 0 0 31 39 2 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 37 70 1 0 0 0 0 38 40 1 0 0 0 0 38 71 1 0 0 0 0 39 41 1 0 0 0 0 39 72 1 0 0 0 0 40 41 2 0 0 0 0 40 73 1 0 0 0 0 41 74 1 0 0 0 0 M END > 68352943 > 1.2 > 1 239 330 237 120 129 248 196 112 305 7 301 55 293 111 256 296 347 10 303 270 25 186 126 310 166 93 233 132 170 245 152 123 338 227 344 219 16 171 267 329 127 259 195 8 275 143 254 85 177 257 322 147 290 243 191 187 75 200 136 169 134 279 12 346 249 97 342 345 288 156 264 9 105 160 211 278 309 48 142 274 110 82 318 317 41 308 273 11 104 283 214 31 15 234 173 24 109 217 294 162 189 241 231 312 244 58 220 39 138 100 79 335 286 251 168 131 30 285 117 221 184 240 34 271 124 202 113 122 167 292 223 54 26 67 180 176 319 88 172 238 87 125 95 232 157 155 56 19 337 325 81 210 90 192 276 306 35 33 260 61 266 339 199 311 119 69 230 158 150 218 37 215 226 190 102 213 20 247 320 76 328 224 242 43 334 289 146 32 203 101 261 140 45 333 193 164 235 96 46 250 44 228 149 64 262 116 263 148 287 77 314 222 49 297 340 5 103 204 268 66 144 291 78 332 321 50 163 205 141 153 299 175 336 133 282 145 51 178 181 14 197 302 209 265 298 73 115 343 108 21 327 304 6 62 281 159 323 2 121 284 188 212 38 201 316 114 229 313 65 341 128 269 198 42 135 253 280 207 255 92 130 154 70 137 236 27 57 307 60 47 107 98 225 179 326 4 13 300 194 59 86 63 3 106 272 216 23 161 277 28 295 174 208 252 89 74 206 17 331 40 151 139 22 94 83 165 246 185 36 71 324 91 258 53 29 72 52 18 182 183 80 84 68 315 118 99 > 54 1 -0.08 10 0.14 11 -0.14 12 -0.14 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 0.08 19 0.08 2 -0.36 20 0.08 21 0.08 22 -0.15 23 0.28 24 0.28 25 0.05 26 0.08 27 0.33 28 -0.15 29 -0.15 3 -0.36 30 0.04 31 0.23 32 -0.15 33 -0.15 34 0.28 35 0.28 36 0.28 37 0.28 38 -0.15 39 -0.15 4 -0.36 40 -0.15 41 -0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 50 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.36 7 -0.36 71 0.15 72 0.15 73 0.15 74 0.15 8 -0.57 9 0.14 > 13 > 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 1 8 27 30 31 rings 6 11 13 16 17 20 22 rings 6 12 14 15 18 19 21 rings 6 25 26 28 29 32 33 rings 6 30 31 38 39 40 41 rings > 41 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0412FBAF00000001 > 162.6237 > 60.992 > 10290309 65 18058170531684028551 10674148 151 14490182809482809175 10930396 42 18409168810235574657 12104220 1 18335136526772170014 13111901 25 18340491157844221524 13165054 342 18339637846119949515 13165054 49 18261107517238858075 13726171 33 18128262173493810449 14659021 117 18335143094394136353 14856354 85 18339643450757358815 15274700 242 18114455665575162499 15328684 2 18113910368596834228 17686467 74 18338797939711723088 20511986 3 17387133070456220177 21772524 286 18410857634168571500 21792965 68 18337943511644269692 21792965 78 15195021397495845060 4280585 95 18409451423257234441 4403749 210 18262796251162144757 4616759 239 18335984263285903794 5080951 261 17677043547704295253 57828716 94 17169847788918480364 6201320 215 18130221563528412056 > 807.41 25.2 5.12 1.93 71.74 2.22 -0.04 4.22 7.47 -13.65 -0.89 0.46 -0.07 0.55 > 1741.788 > 447.4 > 2 5 10 $$$$