56557376 -OEChem-05082420073D 50 53 0 1 0 0 0 0 0999 V2000 0.2590 3.3666 -2.6495 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2142 -4.0574 -0.9202 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1841 -3.7580 -1.7752 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4710 -2.0339 -0.3458 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1611 -0.5641 0.4325 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3039 -0.0398 1.6596 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3691 -1.7733 0.5346 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5585 -1.4404 -0.4153 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7439 -0.2242 0.3236 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3323 -1.9771 0.7978 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8639 -0.2810 -0.8267 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9989 -0.6644 1.5954 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5694 1.2509 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8182 -2.3106 0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3373 -0.6551 -0.6932 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9821 1.6394 -1.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9972 2.2169 0.9156 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4085 -0.4971 0.9616 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8223 2.9937 -1.4928 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8377 3.5712 0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4803 0.3632 0.7405 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2501 3.9598 -0.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5651 -0.1702 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4983 1.6927 1.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4610 -2.1729 -0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6564 0.6608 -0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6018 2.5009 0.9418 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6819 1.9841 0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4613 -3.5805 -0.6291 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3025 -0.7977 -0.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8568 -2.6294 0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9177 -2.2078 1.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8277 0.7803 -1.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4189 -0.8550 -1.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8921 -1.7524 1.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5527 -0.3427 2.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9488 -3.3765 1.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3087 -1.7493 1.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8455 -0.0374 0.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8491 -0.5028 -1.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4615 0.6033 2.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6432 0.8996 -1.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4583 1.9331 1.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1709 4.3233 1.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1256 5.0141 -0.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6689 2.1340 1.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5145 0.2806 -0.7665 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6184 3.5292 1.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5470 2.6085 0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8923 -4.2335 0.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 29 1 0 0 0 0 3 29 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 18 1 0 0 0 0 6 41 1 0 0 0 0 7 18 2 0 0 0 0 7 25 1 0 0 0 0 8 23 1 0 0 0 0 8 25 2 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 30 1 0 0 0 0 10 14 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 15 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 19 1 0 0 0 0 16 42 1 0 0 0 0 17 20 2 0 0 0 0 17 43 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 20 22 1 0 0 0 0 20 44 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 22 45 1 0 0 0 0 23 26 2 0 0 0 0 24 27 1 0 0 0 0 24 46 1 0 0 0 0 25 29 1 0 0 0 0 26 28 1 0 0 0 0 26 47 1 0 0 0 0 27 28 2 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 M END > 56557376 > 0.8 > 1 36 139 62 122 183 140 279 179 275 53 254 131 22 115 170 274 152 272 162 203 201 89 25 238 12 225 149 96 133 176 144 65 184 174 247 251 103 171 129 193 151 108 155 271 42 280 110 107 137 158 249 81 50 187 173 47 74 48 231 55 41 210 49 208 195 191 163 264 31 132 246 44 46 153 128 91 160 164 165 192 227 242 255 30 241 143 85 157 257 180 273 234 92 198 169 221 71 256 214 136 209 99 43 204 232 188 239 80 13 84 142 54 130 95 216 212 66 230 77 206 154 278 268 235 94 72 67 260 228 101 45 185 244 37 265 120 259 78 40 269 215 86 199 127 87 119 168 73 63 181 281 68 135 82 90 105 106 147 148 21 6 76 75 125 262 229 172 217 258 126 88 116 233 113 28 9 175 104 102 79 51 59 166 23 205 224 222 134 70 248 223 97 138 5 219 27 197 29 141 83 190 236 109 35 111 267 253 220 211 189 266 10 118 226 218 2 124 64 8 213 207 182 145 252 146 123 245 98 150 20 17 69 167 11 26 3 178 56 112 7 270 24 57 114 276 39 161 240 33 100 34 60 202 58 186 177 156 250 159 32 277 263 237 200 16 261 196 121 14 117 18 194 4 243 38 93 19 61 15 52 > 37 1 -0.19 10 0.27 11 0.27 12 0.37 13 -0.14 14 0.28 15 0.28 16 -0.15 17 -0.15 18 0.41 19 0.19 2 -0.34 20 -0.15 22 -0.15 23 0.31 24 -0.15 25 0.48 26 -0.15 27 -0.15 28 -0.15 29 0.82 3 -0.34 4 -0.56 41 0.4 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.81 6 -0.87 7 -0.62 8 -0.62 9 0.41 > 7.2 > 9 1 4 acceptor 1 5 cation 1 6 donor 3 6 7 18 cation 3 7 8 25 cation 6 13 16 17 19 20 22 rings 6 21 23 24 26 27 28 rings 6 4 5 10 11 14 15 rings 6 7 8 18 21 23 25 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 8 > 035EFF4000000001 > 83.1752 > 45.851 > 10940486 97 18412546543761888118 11014199 57 18265614462429921510 11421498 54 8430310234432852749 12107698 1 18334864960828395531 12422481 6 17181113028125831896 12788726 201 17971755476492953714 13004483 165 18189612731805506378 14068700 675 18201708519120636289 14289585 56 17969483936999033437 14910302 57 17912651203241109766 14955137 171 18191610578423967305 17492 89 18266458896060952963 18603816 31 17058070114210332326 18681886 176 18339353081535880793 19319366 153 17677338199487494338 20511986 3 18261665996506129802 20600515 1 18200603497012590860 20775438 99 17338671228363351061 21285901 2 18051699845461052230 2132832 1 18122598794656094515 21703447 108 17912914273617968058 22113638 7 18411137995977631819 22393880 68 18198636621113580452 23558518 356 18264208191590373035 23559900 14 18131342029773870808 3027735 51 17692534407865710018 3178227 256 18265914483892919393 340366 18 18410578383546154447 4409770 3 17828749660883570844 463206 1 18335139752873280546 57527585 103 17025439069770465171 70251023 43 18193278713578282939 7164475 11 18124029289559312755 9709674 26 18193838364880159075 9981440 41 17614845544736161888 > 549.19 9.52 5.16 1.51 4.25 0.1 0.42 4.23 0.12 -1.02 2.23 0.04 -0.46 -1.88 > 1194.581 > 298.9 > 2 5 10 $$$$