65068953 -OEChem-04252411033D 41 43 0 1 0 0 0 0 0999 V2000 -1.8455 -0.5428 -1.7844 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9722 2.7529 0.1654 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3233 2.4955 -1.3873 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3600 -1.3286 0.0729 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.6008 -0.8922 0.7593 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7009 0.7715 0.2765 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5489 0.0366 -0.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9925 -0.0593 0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7697 -1.5082 0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5762 -2.1311 -0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2188 -1.9697 -0.5802 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3381 1.0785 1.7376 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9501 2.0841 -0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0640 -3.3968 -0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0510 -1.1615 -0.4018 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0474 0.1598 -0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7469 -0.1349 0.5662 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1751 0.9170 -1.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6070 0.3467 1.5769 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0097 1.3814 -0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7314 1.1012 1.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7386 0.0028 -1.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6496 0.6474 -0.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7927 0.3750 0.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3633 -0.0526 -0.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6731 -2.0930 0.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6105 -1.5554 1.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8123 -2.2481 -1.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4796 -3.1321 0.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4234 -2.0600 -1.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 0.1763 2.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4931 1.7752 1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1728 1.5405 2.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0981 -3.4338 1.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8141 -4.0840 -0.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9092 -3.8080 -0.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1508 3.6103 -0.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3986 1.1397 -2.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3989 0.1337 2.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8879 1.9694 -0.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3920 1.4708 2.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 13 1 0 0 0 0 2 37 1 0 0 0 0 3 13 2 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 15 2 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 38 1 0 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 20 21 2 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 M END > 65068953 > 0.6 > 2 91 90 116 174 85 157 202 183 195 204 177 194 100 70 189 166 198 49 43 82 164 108 185 39 99 83 191 184 141 169 58 172 94 118 207 52 148 81 21 74 192 5 187 179 22 131 159 154 182 121 146 132 19 139 186 175 167 205 12 134 75 56 44 190 62 181 155 197 113 143 35 66 135 209 206 147 31 124 87 84 140 150 171 80 201 33 107 72 71 88 51 176 28 160 153 18 112 130 149 25 203 109 119 161 96 3 54 41 196 48 67 193 125 23 68 42 180 65 101 137 53 89 120 29 144 114 61 32 46 95 6 76 168 188 127 9 77 170 24 10 129 7 156 115 78 138 142 38 55 122 199 152 103 30 11 210 111 136 162 69 173 45 8 104 63 178 158 200 36 151 64 73 93 26 27 106 102 208 110 98 145 128 59 57 17 126 97 47 133 37 34 16 86 40 4 163 1 165 117 15 14 92 50 123 60 105 79 20 13 > 22 1 -0.08 10 0.27 11 0.45 13 0.66 15 0.2 16 0.04 17 0.23 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 -0.15 3 -0.57 37 0.5 38 0.15 39 0.15 4 -0.81 40 0.15 41 0.15 5 -0.57 6 0.06 7 0.27 > 4.2 > 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 3 2 3 13 anion 5 1 5 15 16 17 rings 6 16 17 18 19 20 21 rings 6 4 6 7 8 9 10 rings > 21 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 03E0DF9900000002 > 43.0297 > 40.723 > 10366900 7 17823707373657670287 10382601 240 18113887304532516984 11582403 64 15941699743201420375 11640471 11 18060697290844940455 11725454 13 16880161496315335495 12173636 292 18197777915021615215 12236239 1 17632286823072895823 12403259 327 16877657950623566585 12633257 1 17676759933458635960 13134695 92 18117268160653431510 13140716 1 18409168822197719626 13583140 156 16660904660756357247 13965767 371 18116975858227834240 14178342 30 17977090581614639218 14251764 75 18194976346430635737 151778 21 18261964032417869324 15342168 16 18409452522352208893 15475509 8 17986410905818953958 1601671 61 18409731734271544518 1813 80 17196300620774071311 18186145 218 18342179950993801471 18785283 64 18333740099881391574 192875 21 17775001250124171832 20157964 124 18338513037677995293 21033648 29 17385995144714432141 21033650 10 15195021426410596435 21475661 188 18043526110723132925 21503847 285 18335703814911156896 21524375 3 18201997733412058575 21864079 5 18339082712732693388 22094290 62 18410570708608531382 23557571 272 13973959883585275355 23559900 14 18264209119361422067 3472631 163 16558739109945635809 350125 39 18266181810604200070 4409770 3 15246546375397841143 474 4 18412542089812372903 49207404 50 18187662322515767899 5048184 11 18339643472205314436 5262128 65 15338282392603887080 57724786 102 18336557052819398196 5895379 119 15913057473518005264 602551 16 15936704712882713043 6328613 192 18343301509738559048 633830 44 18131081402542131687 7808743 9 18049446134513942692 9971528 1 17845369956190870790 9981440 41 17269440491167922618 > 414.32 9.5 2.88 1.4 5.83 0.55 0.03 -5.39 1.47 -3.03 -0.33 0.89 -0.39 -0.61 > 874.112 > 235.6 > 2 5 10 $$$$