53316283 -OEChem-04252403333D 65 68 0 1 0 0 0 0 0999 V2000 -0.5736 0.5519 -3.6356 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7053 0.7727 -3.2684 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4976 -0.4867 -1.9709 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.9736 -0.8160 -0.2559 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5669 -2.2703 -1.0520 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.6463 -2.6997 0.7794 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0114 -0.2882 -1.0842 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6254 -1.0244 1.0230 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9656 1.8279 0.9123 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4192 -0.2864 1.9261 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0843 1.5431 2.3282 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5819 -0.9095 1.2666 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2400 1.3776 0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5578 0.0737 0.6527 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1784 0.9761 1.7124 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4819 3.1684 0.5479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1162 -1.9662 0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1956 3.0727 -0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2021 2.4041 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7773 0.7917 3.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8594 -0.4864 0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9820 -1.7397 -0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8239 -3.1612 0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0451 1.9706 -1.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7571 4.0863 -0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8749 0.1442 2.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2383 1.8821 -1.7617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5551 -2.7085 -1.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3972 -4.1299 -0.7616 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9505 3.9977 -0.8375 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1910 2.8955 -1.6581 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2628 -3.9036 -1.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9507 0.9075 1.9291 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8175 -1.2198 2.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4959 0.7043 -2.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9118 -1.0573 0.9031 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9692 0.3068 1.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8360 -1.8205 1.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2379 -0.7813 -1.6335 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9999 -1.6994 0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1125 -1.4254 2.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3625 3.7712 1.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1732 3.7264 -0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9113 2.6982 -1.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2340 2.0437 -0.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2349 3.2913 0.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0949 2.5392 2.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2347 0.0554 3.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2356 1.4691 3.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4022 -0.8318 -0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7079 -3.3532 0.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7049 1.2006 -1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5807 4.9499 0.5148 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3304 -2.5453 -2.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9477 -5.0608 -0.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6925 4.7865 -0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1272 2.8453 -2.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9295 -4.6588 -2.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0051 1.9714 2.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9882 -1.8286 2.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7971 0.9195 0.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7821 -2.8836 1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0908 -0.2779 -1.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3056 -1.8648 -1.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2426 -0.5624 -2.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 35 1 0 0 0 0 3 35 1 0 0 0 0 4 40 1 0 0 0 0 5 40 1 0 0 0 0 6 40 1 0 0 0 0 7 21 1 0 0 0 0 7 39 1 0 0 0 0 8 21 2 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 11 47 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 12 41 1 0 0 0 0 13 14 2 0 0 0 0 13 19 1 0 0 0 0 14 21 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 24 2 0 0 0 0 18 25 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 26 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 22 28 1 0 0 0 0 22 50 1 0 0 0 0 23 29 2 0 0 0 0 23 51 1 0 0 0 0 24 27 1 0 0 0 0 24 52 1 0 0 0 0 25 30 2 0 0 0 0 25 53 1 0 0 0 0 26 33 2 0 0 0 0 26 34 1 0 0 0 0 27 31 2 0 0 0 0 27 35 1 0 0 0 0 28 32 2 0 0 0 0 28 54 1 0 0 0 0 29 32 1 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 33 37 1 0 0 0 0 33 59 1 0 0 0 0 34 38 2 0 0 0 0 34 60 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 36 40 1 0 0 0 0 37 61 1 0 0 0 0 38 62 1 0 0 0 0 39 63 1 0 0 0 0 39 64 1 0 0 0 0 39 65 1 0 0 0 0 M END > 53316283 > 1.2 > 1 130 112 255 101 136 151 250 5 172 6 82 158 165 163 259 268 43 110 27 270 231 208 217 83 121 246 32 275 211 76 265 271 64 161 15 85 143 230 235 94 274 145 251 170 207 48 135 189 38 157 176 122 120 63 174 65 160 215 42 249 262 73 226 210 216 283 61 177 21 205 9 115 214 31 114 238 203 222 126 25 266 54 52 192 237 247 200 243 16 97 239 244 199 53 257 179 79 108 191 26 229 204 225 221 209 279 252 150 162 36 232 186 18 72 166 103 159 140 137 23 4 164 248 99 139 96 19 258 285 183 55 286 194 133 87 269 13 117 198 253 57 169 181 278 144 100 39 281 190 10 240 109 155 33 267 116 272 227 17 156 51 224 233 92 78 142 254 107 34 197 37 153 20 234 175 128 44 7 127 167 263 168 206 261 59 129 113 56 24 105 184 152 202 2 185 218 111 75 236 84 22 173 70 241 123 45 141 41 264 280 58 90 81 89 171 178 14 80 62 46 119 193 91 30 71 188 196 148 3 68 187 125 245 40 213 146 223 138 154 228 104 29 69 260 284 277 74 12 8 28 11 182 50 67 132 49 212 180 242 131 149 276 93 102 118 220 66 95 134 60 256 88 106 98 86 35 282 195 124 201 219 147 273 77 47 > 54 1 -0.34 10 -0.7 11 -0.82 12 0.53 13 -0.04 14 -0.12 15 0.55 16 0.51 17 -0.14 18 -0.14 19 0.14 2 -0.34 20 0.51 21 0.71 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.14 27 -0.14 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 1.16 36 -0.14 37 -0.15 38 -0.15 39 0.28 4 -0.34 40 1.16 47 0.4 5 -0.34 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.34 60 0.15 61 0.15 62 0.15 7 -0.43 8 -0.57 9 -0.52 > 10.4 > 7 1 11 donor 1 8 acceptor 4 9 10 11 15 cation 6 17 22 23 28 29 32 rings 6 18 24 25 27 30 31 rings 6 26 33 34 36 37 38 rings 6 9 10 12 13 14 15 rings > 40 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 032D8ABB00000001 > 105.1844 > 35.522 > 10032420 55 18260268521506064760 11285246 1 16469800396159388999 11578080 2 17464285750190731934 11621639 254 18265638618349524708 11828532 37 17313664975442178507 12107698 1 17894904136153698648 12156800 1 18048349719151243556 131258 38 17200209728397628247 14068700 675 18130232652590443539 15274700 242 16173402822004195778 15406563 42 17894923884033738462 20764821 26 17974005042237985586 20775438 99 17691381041442523998 35225 105 13397488045754904833 463206 1 17774161356870554859 469060 322 18128512977391322959 > 752.86 9.79 4.95 2.89 2.25 0.29 -0.78 -5.78 -0.29 -0.36 -1.8 -1.8 0.51 1.6 > 1637.87 > 410.6 > 2 5 10 $$$$