58284980 -OEChem-04182404073D 58 61 0 0 0 0 0 0 0999 V2000 1.7675 2.5881 0.9972 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3026 2.8351 -1.7322 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7029 -1.0607 1.1520 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6629 -0.1198 0.8521 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5589 -1.2820 0.5175 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8036 -0.8521 -0.9163 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 0.2784 -0.3193 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3770 0.6037 2.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0309 2.0797 1.8318 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8194 -0.9601 0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8732 2.2808 0.8845 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5462 -1.4050 -0.9135 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8405 -0.0875 0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9976 -2.1454 -0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9198 -2.2966 -1.7941 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5700 2.3425 1.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1066 2.4052 -0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6083 -2.6692 -1.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3611 -2.5181 -0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4995 2.5288 0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0370 2.5918 -1.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2660 2.6535 -0.8669 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3524 -1.5401 0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6809 -3.8564 0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6634 -1.9002 0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9919 -4.2165 0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9830 -3.2384 0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6972 -0.8809 0.4427 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4588 1.3693 -0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9193 2.4517 2.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 2.9535 -3.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6155 1.0669 -1.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2591 0.5234 2.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5535 0.0937 2.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8089 2.5581 2.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9091 2.6080 1.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6853 0.5085 0.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4280 -2.6829 -2.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4506 2.2355 2.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1169 2.3666 -0.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0888 -3.3544 -2.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2935 2.6812 -2.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0736 -0.5020 -0.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0775 -4.6340 0.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2408 -5.2584 0.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9990 -3.5406 0.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7145 0.3569 -0.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9268 2.2618 -0.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8287 1.5512 0.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9903 2.5242 2.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5924 1.4654 2.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4302 3.2692 2.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5220 2.0359 -3.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3652 3.8396 -3.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9203 3.0920 -3.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1714 0.1829 -0.9589 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2589 0.8753 -2.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3092 1.9126 -1.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 30 1 0 0 0 0 2 22 1 0 0 0 0 2 31 1 0 0 0 0 3 28 2 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 10 1 0 0 0 0 5 14 2 0 0 0 0 6 12 1 0 0 0 0 6 13 2 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 8 33 1 0 0 0 0 8 34 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 12 2 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 15 1 0 0 0 0 13 37 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 18 2 0 0 0 0 15 38 1 0 0 0 0 16 20 1 0 0 0 0 16 39 1 0 0 0 0 17 21 2 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 24 26 2 0 0 0 0 24 44 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 29 32 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 M END > 58284980 > 1 > 1 118 192 89 250 211 194 48 223 212 168 20 170 252 209 36 149 14 248 73 178 43 218 246 47 114 92 235 2 155 185 77 74 262 210 195 158 257 219 169 110 9 188 193 50 186 224 128 87 220 111 55 65 64 54 69 8 232 146 76 164 17 206 180 199 68 190 11 244 256 18 233 130 82 251 71 32 40 167 4 42 238 222 107 225 153 129 245 208 16 67 31 197 241 234 259 94 3 242 249 157 80 81 140 66 60 227 181 7 100 205 127 99 93 173 229 83 132 57 221 202 97 230 160 237 142 260 124 134 183 27 165 10 240 144 214 115 203 103 106 23 5 59 189 90 109 182 172 6 15 152 102 145 247 159 261 122 228 226 41 53 72 239 179 116 174 56 30 104 231 46 200 213 217 143 19 88 141 21 216 24 175 207 126 150 95 243 184 45 176 25 162 117 85 198 44 177 147 148 105 255 163 26 156 236 139 154 258 120 96 51 101 253 63 166 138 125 191 215 61 151 12 108 78 29 254 35 79 196 70 119 204 135 137 133 13 161 58 98 75 113 22 52 112 123 91 86 187 121 34 28 201 49 84 131 171 62 136 38 37 39 33 > 41 1 -0.36 10 0.11 11 -0.14 12 0.23 13 0.04 14 0.31 15 -0.15 16 -0.15 17 -0.15 18 -0.15 2 -0.36 20 0.08 21 -0.15 22 0.08 23 -0.15 24 -0.15 25 0.09 26 -0.15 27 -0.15 28 0.54 29 0.3 3 -0.57 30 0.28 31 0.28 37 0.15 38 0.15 39 0.15 4 0.05 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.37 5 -0.57 6 -0.57 7 -0.73 8 0.26 9 0.14 > 9 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 7 donor 3 4 6 13 cation 5 4 6 10 12 13 rings 6 11 16 17 20 21 22 rings 6 19 23 24 25 26 27 rings 6 5 10 12 14 15 18 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 03795BB400000001 > 92.9541 > 50.881 > 10670039 82 18411991252204900790 10708813 3 18272090521635061137 10871710 139 18412270535904044095 11479125 193 16156823810297248028 11513181 2 17917160376918243142 12156800 1 14807021330842016771 12422481 6 17977405845257791353 13122387 1 18196091036556309434 13140716 1 18269270347393266731 13583140 156 17320433284921825659 14004853 49 18119277101351986660 14117953 113 17333090823946540445 144659 178 17908425006466094216 14840074 17 18336279988889768309 15840311 113 16257861838247814681 15975801 100 17682990716384255134 16067690 210 15482124785910981778 20642791 178 18043825379305771613 20764821 26 18198596905582376808 21623110 236 18196372524782068401 25265897 201 16986333808957384862 392239 28 18202275880242555808 42626532 9 11483749098264044360 437795 70 17986701267045973214 463206 1 18198343055666449977 469060 322 18187646856043064110 6287921 2 17626402129192413263 > 621.01 8.44 5.51 2.04 3.06 1.71 0.53 0.94 -0.13 2.13 0.61 -0.29 -1.89 -2.25 > 1353.733 > 339.5 > 2 5 10 $$$$