6993089 -OEChem-12282205093D 43 44 0 1 0 0 0 0 0999 V2000 0.4660 1.1834 -1.7894 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9307 -2.7420 0.6729 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.4285 -2.8438 -1.5520 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0106 -0.0190 0.1394 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1917 3.5391 -0.4503 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.8316 2.2484 -0.0538 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2883 2.2803 -0.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6818 -1.2314 -0.2303 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0596 1.0971 -0.6812 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8093 -1.5436 0.7628 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0773 1.0699 -0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0328 -0.6811 0.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3244 -2.3879 -0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1130 -0.0493 -0.9082 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7510 1.1000 1.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0308 -1.1118 -0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1331 0.5243 1.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8418 -1.1677 -0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4796 -0.0185 1.5237 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1604 -0.3155 -0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2627 1.3207 1.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5249 -1.1523 0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2763 0.9007 0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7655 2.2077 1.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7871 3.1853 -0.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3303 2.3543 -1.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1304 -1.0828 -1.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4542 -1.4365 1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1041 -2.5978 0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4986 -0.0049 1.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7906 3.5765 -0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2045 3.6743 -1.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6718 4.3436 -0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5886 -0.0719 -1.8593 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7193 1.9773 1.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9482 -2.0560 -0.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3498 0.8604 1.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8767 -2.0506 -1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0108 -0.0071 2.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9493 -0.6420 -1.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3528 2.2680 1.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0915 -2.0235 1.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1556 1.5210 0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 13 1 0 0 0 0 3 13 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 24 1 0 0 0 0 7 11 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 27 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 14 34 1 0 0 0 0 15 19 2 0 0 0 0 15 35 1 0 0 0 0 16 20 1 0 0 0 0 16 36 1 0 0 0 0 17 21 2 0 0 0 0 17 37 1 0 0 0 0 18 22 2 0 0 0 0 18 38 1 0 0 0 0 19 22 1 0 0 0 0 19 39 1 0 0 0 0 20 23 2 0 0 0 0 20 40 1 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 M CHG 2 2 -1 5 1 M END > 6993089 > 0.8 > 1 150 225 124 75 186 56 116 62 146 24 49 221 100 135 215 164 12 92 63 220 151 66 41 152 229 68 175 55 107 19 113 179 214 14 190 195 232 101 212 189 110 149 70 170 231 207 126 64 121 219 77 95 233 156 167 76 48 50 114 168 61 83 18 106 162 180 89 39 109 16 216 204 185 118 13 33 37 42 58 197 217 59 144 205 11 222 128 71 136 148 158 29 104 200 30 139 4 21 230 210 147 153 142 40 208 173 65 80 181 93 98 88 85 87 31 20 35 36 5 191 79 73 46 138 163 78 134 108 157 171 160 28 127 203 111 184 47 27 57 165 196 84 129 211 218 43 187 177 44 137 132 102 199 10 193 206 166 32 38 22 213 122 159 120 202 123 103 117 54 74 198 9 141 45 72 115 94 67 154 15 52 3 69 169 176 119 2 34 143 188 26 209 23 174 140 223 194 131 228 81 161 17 8 130 99 183 192 82 178 201 125 105 182 91 96 172 53 145 86 60 155 133 227 6 25 226 90 112 7 51 224 97 > 37 1 -0.57 10 0.14 11 -0.14 12 -0.14 13 0.91 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.9 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.9 30 0.37 31 0.45 32 0.45 33 0.45 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.73 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.85 6 0.56 7 0.14 8 0.19 9 0.57 > 8 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 3 2 3 13 anion 6 11 14 15 18 19 22 rings 6 12 16 17 20 21 23 rings > 23 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 006AB4C100000001 > 53.8604 > 45.725 > 10498660 4 18336535024137456132 10675989 125 17034138010860213421 10906281 52 18191304884596549445 1100329 8 18191024710202949657 11115154 58 16551958632528929375 11370993 144 17845380938084344329 11552529 35 17346023584739496599 11595378 159 17967800635904017578 12011746 2 18410847780974556485 12633257 1 17688584966330344609 13140716 1 18048036560268887273 13224815 77 18261670381018677872 13583140 156 16660910145508851956 14178342 30 18270136621265125569 14223421 5 18122624942474637957 14787075 74 18341046406076684088 14840074 17 18409173216312896445 14955137 171 18337123357252410963 15209289 33 18201436999729872537 17349148 13 17313395504202207416 19591789 44 18339920412097448010 19784866 170 18339647711760002713 20261772 1 18410575106248854234 21033648 29 18131625711973615651 21202864 24 18271526493492250639 23558518 356 17185860702508074693 23559900 14 17905315235178381074 34934 24 18191022310118331377 350125 39 18264487291940746690 392239 28 18411419501172400272 458136 41 18130510708488868974 469060 322 17386834157643087398 5104073 3 18264202526596822040 5283173 99 9655576292738475450 6287921 2 18199762361636920327 633830 44 17417809500446775888 6442390 28 18411138039550251858 > 445.76 10.16 3.01 1.26 5.51 0.3 0 0.42 2.71 -1.01 -0.64 -0.4 -0.02 0.35 > 937.132 > 248.9 > 2 5 10 $$$$