107817 -OEChem-03282417433D 39 39 0 1 0 0 0 0 0999 V2000 2.8172 1.7622 0.3622 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3742 0.3594 1.7234 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4949 -1.5786 -1.7035 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8275 1.1674 1.9392 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1519 1.3743 -1.8736 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4019 2.1428 -0.6504 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3924 0.3017 -0.6266 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0262 -0.4527 0.2561 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5644 -2.8319 -0.3882 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4571 0.5216 0.0473 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5237 -0.6315 0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1245 0.4104 -1.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1560 -0.4194 -0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8687 0.3825 0.6249 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1389 -1.5174 0.0885 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1977 -1.1958 -0.5737 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3578 -0.0365 -0.1210 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2952 0.1293 1.0793 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4449 -1.1517 1.8916 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2192 1.2638 -0.8914 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9578 -1.5889 0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3951 -0.6829 1.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0675 1.3042 -1.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8913 -0.4774 -1.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2751 -0.3479 -1.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7340 0.5445 0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3513 0.1952 -0.9276 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0074 -1.5738 1.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7018 1.7594 1.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7584 -0.7959 -0.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6625 -0.1200 1.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6893 -2.8142 -1.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1585 -3.5233 -0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2880 0.4334 0.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4997 -1.4399 2.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7973 -1.9791 1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1619 -0.9996 2.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8829 2.0070 1.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0744 2.2245 -2.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 29 1 0 0 0 0 2 14 2 0 0 0 0 3 16 2 0 0 0 0 4 18 1 0 0 0 0 4 38 1 0 0 0 0 5 20 1 0 0 0 0 5 39 1 0 0 0 0 6 20 2 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 27 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 31 1 0 0 0 0 9 15 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 15 16 1 0 0 0 0 15 28 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 17 30 1 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 M END > 107817 > 0.8 > 1 144 17 247 65 171 103 4 131 153 258 239 115 22 174 226 264 151 44 143 156 167 260 52 225 59 105 29 178 26 173 236 69 168 113 221 68 244 157 120 181 102 123 25 16 42 266 40 190 188 109 273 14 166 107 87 230 81 231 187 272 23 57 233 75 179 263 201 191 252 47 267 205 15 86 58 28 72 138 246 93 155 195 55 274 194 196 237 80 79 184 269 183 45 114 56 95 7 133 139 99 154 85 66 39 130 212 100 159 34 169 33 94 163 10 124 198 215 20 214 224 97 74 67 268 118 91 117 241 222 136 19 207 249 185 180 228 229 78 165 8 227 92 119 206 197 142 90 175 238 111 104 51 84 49 50 43 219 132 89 134 6 106 275 270 203 182 13 121 108 160 125 30 70 41 122 265 209 36 257 251 199 60 177 200 5 12 234 148 248 31 245 211 126 242 145 101 255 193 140 149 141 88 146 35 38 63 71 9 21 83 112 11 204 46 137 253 150 2 261 37 250 147 64 82 110 53 3 162 98 186 76 172 161 24 27 232 129 116 61 48 240 216 32 254 256 18 164 189 62 54 127 217 202 170 158 213 73 176 208 220 77 192 271 96 243 135 262 152 223 210 218 128 259 235 > 24 1 -0.66 10 0.31 12 0.22 14 0.58 15 0.33 16 0.57 17 0.36 18 0.28 2 -0.57 20 0.66 27 0.37 29 0.4 3 -0.57 31 0.37 32 0.36 33 0.36 38 0.4 39 0.5 4 -0.68 5 -0.65 6 -0.57 7 -0.65 8 -0.73 9 -0.99 > 8.6 > 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 1 9 cation 1 9 donor 3 5 6 20 anion 4 7 10 12 14 rings > 20 > 4 > 0 > 0 > 0 > 0 > 1 > 4 > 0001A52900000001 > 29.1226 > 71.111 > 11543360 7 14764338366782229954 11552529 35 16443919404100835762 12107183 9 16519036707092099352 12403259 118 17821723940253389524 12596602 18 16877662387799848448 12892183 10 17240482511513539626 13214271 11 17967529065201123231 13544653 18 12251903698262359366 13583140 156 17967523567421340561 13675066 3 18334010588663970954 14178342 30 16081658764554963691 14251758 9 18337664214643537698 14341114 328 17676500440256655105 15880784 105 14779267527127154360 18186145 218 18059856181735042786 18222031 100 11169911702033417826 193927 3 7925628951259745438 19784866 240 12829501367654219929 200 152 9799695887297393258 20645477 56 18272652389451999766 20871999 31 13758068602259839733 21524375 3 18341331170945966150 21864079 5 18261664974019109148 23402539 116 16487258759575398464 23402655 69 14476967778795811706 23559900 14 17533791398878331343 2916195 48 17560798861851766906 4921388 177 14764342760818695245 5283173 99 12463577240114652858 633830 44 17489875924990185974 9981440 41 18042675118877123881 > 361.43 12.07 1.93 1.62 7.75 0.25 -0.25 -3.59 -3.86 -1.38 0.52 -1.09 -0.02 0.87 > 726.007 > 210.4 > 2 5 10 $$$$