60446962 -OEChem-04252400543D 58 61 0 1 0 0 0 0 0999 V2000 4.9579 1.7066 0.1012 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0907 -1.2608 -1.9738 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2979 -2.5609 -2.1296 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7756 -0.1625 -0.6790 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0419 -1.7287 0.0543 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6694 1.3672 0.3059 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9066 -1.9112 -2.0134 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6072 1.8850 0.1242 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2410 -1.4289 0.8321 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2485 2.4385 -0.5669 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1531 -0.0782 1.5291 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8520 -2.1360 0.7348 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9031 2.9918 -0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0037 1.0904 0.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6924 -2.4267 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2660 1.9833 -2.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0892 -1.6086 -1.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2321 2.1832 -0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7991 -2.2582 2.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7014 -2.3129 -1.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7987 4.3113 0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4867 -2.8275 0.6487 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4716 2.6938 0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6242 -2.6576 2.7769 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4409 4.8218 0.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5173 -2.9419 2.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5761 4.0131 0.6205 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6950 0.5485 -0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0510 -0.0551 -0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3997 -1.1036 -1.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9743 0.4262 0.7209 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6718 -1.6709 -0.9817 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2463 -0.1410 0.7978 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5951 -1.1894 -0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4353 -2.2395 1.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1090 -1.4171 0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9968 3.2369 -0.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0774 0.0902 2.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3433 -0.0318 2.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9566 0.7689 0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2730 1.6723 -2.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9525 2.7932 -2.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6010 1.1305 -2.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0902 1.1684 -0.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6578 -2.0740 2.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6734 4.9540 0.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9324 -1.8256 -3.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3885 -3.0548 0.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6049 -2.7507 3.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5223 5.8491 1.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4293 -3.2527 2.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5355 4.4246 0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4649 2.3621 0.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6958 -1.4904 -1.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7352 1.2142 1.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9436 -2.4871 -1.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9628 0.2275 1.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5849 -1.6322 0.0075 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 20 2 0 0 0 0 4 28 2 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 5 17 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 6 40 1 0 0 0 0 7 17 1 0 0 0 0 7 20 1 0 0 0 0 7 47 1 0 0 0 0 8 23 1 0 0 0 0 8 28 1 0 0 0 0 8 53 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 10 37 1 0 0 0 0 11 14 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 15 1 0 0 0 0 12 19 2 0 0 0 0 13 18 2 0 0 0 0 13 21 1 0 0 0 0 15 20 1 0 0 0 0 15 22 2 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 18 23 1 0 0 0 0 18 44 1 0 0 0 0 19 24 1 0 0 0 0 19 45 1 0 0 0 0 21 25 2 0 0 0 0 21 46 1 0 0 0 0 22 26 1 0 0 0 0 22 48 1 0 0 0 0 23 27 2 0 0 0 0 24 26 2 0 0 0 0 24 49 1 0 0 0 0 25 27 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 54 1 0 0 0 0 31 33 2 0 0 0 0 31 55 1 0 0 0 0 32 34 2 0 0 0 0 32 56 1 0 0 0 0 33 34 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 M END > 60446962 > 1.2 > 1 195 39 113 45 328 292 71 226 59 249 314 318 66 166 38 212 323 284 14 244 110 114 86 84 214 172 111 121 276 6 199 230 41 116 181 54 165 184 29 316 307 232 163 289 174 85 76 109 108 241 79 30 285 117 56 157 94 203 100 18 305 193 262 173 149 258 213 192 25 310 295 87 126 322 69 128 211 248 169 272 317 2 68 324 222 189 97 93 294 297 302 320 28 124 115 119 303 331 92 131 251 327 231 296 21 293 300 36 96 7 312 10 220 221 288 135 156 63 281 161 81 144 78 133 217 268 83 332 99 8 190 43 259 252 138 207 275 233 130 311 315 329 228 270 286 80 223 263 146 155 58 48 106 52 167 218 265 137 112 183 239 304 201 44 287 53 127 139 37 32 178 118 82 122 321 49 202 24 145 180 269 280 198 274 162 90 255 215 65 61 40 51 136 253 257 219 325 188 277 23 191 260 159 9 254 234 243 102 246 205 12 164 194 50 291 301 27 103 4 250 123 273 306 143 147 34 95 266 267 227 168 151 107 170 42 120 309 55 245 298 187 153 238 46 77 89 319 141 105 64 72 17 290 70 235 209 182 313 150 75 208 271 57 3 11 282 67 176 264 299 47 216 326 132 330 196 308 206 171 20 74 197 237 22 125 142 240 224 210 140 177 179 160 175 134 60 129 279 283 200 229 31 62 278 185 98 73 16 91 236 158 152 154 19 261 33 13 204 242 225 88 256 101 26 5 15 186 104 35 247 148 > 49 1 -0.57 10 0.44 11 0.06 12 0.12 13 -0.14 14 0.57 15 0.09 17 0.69 18 -0.15 19 -0.15 2 -0.57 20 0.54 21 -0.15 22 -0.15 23 0.12 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.54 29 0.09 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 4 -0.57 40 0.37 44 0.15 45 0.15 46 0.15 47 0.37 48 0.15 49 0.15 5 -0.48 50 0.15 51 0.15 52 0.15 53 0.37 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.73 7 -0.49 8 -0.55 9 0.3 > 9 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 donor 1 8 donor 6 12 15 19 22 24 26 rings 6 13 18 21 23 25 27 rings 6 29 30 31 32 33 34 rings 6 5 7 12 15 17 20 rings > 34 > 0 > 1 > 0 > 0 > 0 > 1 > 12 > 039A58F200000001 > 95.5914 > 55.848 > 1100329 8 18192987342848579289 12107698 1 18339643339393741534 12166972 35 17458342983878494554 131258 38 17460009981145760626 1361 2 18271526519493721271 14394314 77 18412825806936845937 14725015 67 18335973207844437256 15001296 14 18270115855171673623 15721738 202 17988934418107020699 15927050 60 17621033596013591820 17909252 39 17988096478007364870 19026451 147 18410006641937460203 19315092 285 16807267151973584531 19319366 153 18042115630562036472 20764821 26 18115613511469539971 21197605 99 18123191478984850891 3298306 158 18119808256115195789 392239 28 18334573491061620243 394071 54 18272094873243910715 463206 1 18337390551863763065 513532 50 17845666944525814076 5309563 4 18411694379417187785 57527573 199 18266176330690043684 6287921 2 17917157078530863871 6823239 73 17770500829231503308 > 656.3 10.64 5.68 1.94 15.24 5.66 0.02 -3.35 0.46 -1.6 -1.46 -1.31 -1.84 -0.82 > 1425.806 > 353.3 > 2 5 10 $$$$