51626001 -OEChem-05052403023D 65 68 0 1 0 0 0 0 0999 V2000 0.0065 -4.4292 1.4519 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9450 -4.6418 -0.5163 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4979 1.5536 -1.2869 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3032 0.1055 -0.1244 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6847 0.7700 -1.6228 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0687 2.0391 1.7673 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9590 0.3093 2.7252 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0063 2.2930 3.0818 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5519 1.2315 3.6627 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9907 1.3884 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5030 -0.3836 -1.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8791 0.2293 0.1801 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4839 1.2595 -0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9959 -0.5120 -1.8153 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1090 0.6448 -1.9257 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1227 -1.0781 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6504 0.8292 1.5595 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8170 1.9831 -1.7995 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4099 -2.1705 0.8146 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8570 -1.1846 -0.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4372 2.9826 0.8046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2830 -3.3693 0.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5499 -2.3834 -1.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2628 -3.4757 -0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 2.6021 0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9544 2.4495 -1.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8654 2.4024 1.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2018 2.0974 -1.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1128 2.0504 0.5923 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0213 -4.2368 2.4355 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2809 1.8979 -0.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9304 -4.6671 -1.5471 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5989 1.4136 -2.7034 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9316 1.7295 1.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5499 2.1710 -0.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0283 0.2849 -2.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0712 -1.3809 -1.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4623 0.9273 -0.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9643 0.5947 0.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9106 2.2594 -0.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0973 -0.8339 -2.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4423 -1.2949 -1.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2263 0.2999 -2.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5999 -0.0941 -1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8147 1.9122 -2.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9627 2.2829 -0.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2789 2.7783 -2.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1925 -2.0445 1.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0845 -0.3495 -1.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3142 3.0951 0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5161 3.9618 1.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2949 -2.3939 -1.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1221 2.6026 -1.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7559 2.5251 2.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2619 1.9948 -2.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9503 1.8978 1.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9961 -4.0390 1.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7382 -3.4695 3.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1165 -5.1778 2.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4834 -4.5200 -2.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3737 -5.6684 -1.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7423 -3.9596 -1.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6343 1.1369 -2.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9637 0.6017 -3.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4028 2.3612 -3.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 30 1 0 0 0 0 2 24 1 0 0 0 0 2 32 1 0 0 0 0 3 31 1 0 0 0 0 3 33 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 17 2 0 0 0 0 8 9 2 0 0 0 0 10 13 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 14 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 18 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 22 1 0 0 0 0 19 48 1 0 0 0 0 20 23 2 0 0 0 0 20 49 1 0 0 0 0 21 25 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 53 1 0 0 0 0 27 29 2 0 0 0 0 27 54 1 0 0 0 0 28 31 2 0 0 0 0 28 55 1 0 0 0 0 29 31 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 M END > 51626001 > 1 > 2 202 155 266 191 170 48 244 103 206 245 238 250 160 116 97 79 112 99 171 76 204 205 231 278 127 265 95 221 114 258 34 187 230 19 150 249 268 135 222 212 164 199 236 115 247 87 263 255 119 257 211 132 232 53 154 252 234 24 147 251 184 235 36 26 193 96 156 102 71 197 209 229 44 93 88 217 198 262 225 243 196 80 133 157 117 46 130 58 66 60 271 35 237 42 22 272 136 167 162 153 28 27 214 253 256 215 63 149 240 20 105 190 216 173 274 176 91 67 50 139 158 68 8 172 134 183 52 213 83 178 140 51 264 13 106 144 267 201 141 151 16 111 121 224 223 168 152 207 246 55 94 31 177 228 182 159 165 1 6 126 108 188 259 104 49 192 203 189 239 72 64 137 254 220 69 23 260 57 138 161 113 195 273 125 200 61 269 186 131 77 174 78 39 248 45 276 169 166 98 142 122 148 12 233 180 75 65 175 146 179 41 227 62 218 143 129 101 73 241 194 86 185 37 242 54 10 226 277 109 11 43 15 261 110 123 74 85 270 100 219 181 92 128 208 14 124 163 18 32 56 59 82 120 81 275 107 70 25 89 33 17 210 30 145 40 38 47 7 3 84 90 21 29 4 118 5 9 > 38 1 -0.36 10 0.27 11 0.27 12 0.59 13 0.27 14 0.27 15 0.27 16 -0.14 17 0.01 19 -0.15 2 -0.36 20 -0.15 21 0.4 22 0.08 23 -0.15 24 0.08 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.28 31 0.08 32 0.28 33 0.28 4 -0.81 48 0.15 49 0.15 5 -0.81 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 0.31 7 -0.34 8 -0.42 > 10.2 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 3 6 7 17 cation 5 6 7 8 9 17 rings 6 16 19 20 22 23 24 rings 6 25 26 27 28 29 31 rings 6 4 5 10 11 13 14 rings > 33 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0313C01100000002 > 102.7698 > 50.755 > 11582403 64 17313386690929679864 11621639 254 15460767567449408887 11991303 11 18188512232156294286 12156800 1 18121756555716318137 12160290 23 17763795105329906862 12293681 25 17489297659499944088 12788726 201 18191022507302179318 13149001 5 18059851813453096920 133893 2 17324671897856378378 13911987 19 18334016064384056669 15219648 60 18198317689791132223 15463212 79 18260269650929605452 15775530 1 17985540302314638512 17138139 8 17988351568683308853 17492 54 18408040684655386805 17909252 39 16557901187748854022 18603816 31 14328945850150595326 19319366 153 17555754113783776577 19958102 18 18268724831059733980 20600515 1 17034408975428704139 20739085 24 17472960823302891979 21304303 282 17896040009043336938 21756936 100 16588312726260163500 23559900 14 17542760046891459565 244849 19 17273683454704217088 3052486 1 18193530437384514649 3493558 16 17175741295353864188 394222 165 18046072562077450354 404807 78 17968659432554773155 4258327 124 17897751935758147396 437795 70 18058157509495875815 4409770 3 18270978923748001678 44802255 64 17606150388414999622 469060 322 17898320365809476873 550186 7 17169012043568035000 6823239 73 16342555272813190177 > 631.63 10.01 6.03 2.91 9.09 9.77 -1.86 -9.89 11.02 -5.08 -1.02 0.26 -0.67 -1.27 > 1338.863 > 354.5 > 2 5 10 $$$$