60580344 -OEChem-05062419233D 52 55 0 0 0 0 0 0 0999 V2000 -0.5492 -0.8520 0.9358 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8724 1.1874 -2.3228 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9117 -0.0556 0.4454 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4372 -2.2416 -0.6740 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6186 1.3116 -0.0038 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0896 0.6226 -0.9767 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1707 -0.4982 1.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2512 -1.1763 -0.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0976 -1.1219 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1778 -1.7990 -1.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0280 0.5372 1.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3211 -2.8326 -1.6769 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 1.4151 0.8195 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6664 0.9564 0.6987 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3173 2.6872 0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6936 1.7697 0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3448 3.5006 -0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0329 3.0419 -0.3436 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5801 -0.0503 0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1373 0.0779 0.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7678 -0.9349 0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3127 -0.2549 -0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3389 -0.8143 0.8986 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4247 0.5821 -1.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6029 -1.7216 1.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6748 -0.3609 -0.7994 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9629 -1.8269 1.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4966 -1.1487 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9810 -1.2218 1.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6897 0.3588 1.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3503 -0.8369 -0.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9418 -1.9470 0.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0019 -1.4788 0.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4091 -0.3533 -0.7123 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3656 -1.0735 -2.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6627 -2.6570 -1.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6036 1.1799 2.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5727 -0.2262 2.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8411 -3.6957 -2.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2403 -3.2021 -1.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5965 -2.1174 -2.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.0375 1.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3359 3.0560 0.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6090 4.4909 -0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2856 3.6867 -0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2640 1.9877 -0.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9448 -1.3452 1.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4550 1.1571 -1.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2075 -2.2586 2.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1108 0.1587 -1.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6077 -2.4390 1.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5555 -1.2345 -0.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 24 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 16 1 0 0 0 0 5 20 1 0 0 0 0 5 46 1 0 0 0 0 6 19 1 0 0 0 0 6 24 1 0 0 0 0 6 48 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 42 1 0 0 0 0 15 17 2 0 0 0 0 15 43 1 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 23 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 25 2 0 0 0 0 22 24 1 0 0 0 0 22 26 2 0 0 0 0 23 47 1 0 0 0 0 25 27 1 0 0 0 0 25 49 1 0 0 0 0 26 28 1 0 0 0 0 26 50 1 0 0 0 0 27 28 2 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 M END > 60580344 > 0.8 > 1 95 192 74 162 179 167 78 14 77 88 61 98 177 144 169 125 55 67 156 129 181 146 189 176 186 131 143 149 157 153 85 140 151 178 99 119 54 48 59 71 103 25 87 116 130 94 82 191 13 22 182 124 80 155 24 72 173 36 29 65 166 165 163 53 187 113 57 108 16 134 117 28 139 5 168 160 45 104 138 68 96 171 64 159 107 105 89 127 21 174 135 30 183 109 4 8 100 164 121 142 51 63 193 190 37 148 38 184 15 83 9 84 115 76 91 69 194 110 145 42 50 158 147 56 106 112 70 43 52 101 120 136 185 34 49 26 79 47 188 75 23 44 19 20 133 90 60 114 141 39 73 18 172 41 81 180 35 175 152 7 10 128 122 137 3 11 40 97 161 6 170 12 2 92 46 154 126 66 150 123 102 33 118 62 111 132 86 17 93 31 27 58 32 > 39 1 -0.57 10 0.27 11 0.41 12 0.27 13 -0.14 14 -0.15 15 -0.15 16 0.12 17 -0.15 18 -0.15 19 0.12 2 -0.57 20 0.62 21 0.03 22 0.09 23 -0.18 24 0.54 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.81 4 -0.81 42 0.15 43 0.15 44 0.15 45 0.15 46 0.37 47 0.15 48 0.37 49 0.15 5 -0.55 50 0.15 51 0.15 52 0.15 6 -0.54 7 0.27 8 0.27 9 0.27 > 6.2 > 10 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 cation 1 5 donor 1 6 donor 6 13 14 15 16 17 18 rings 6 21 22 25 26 27 28 rings 6 3 4 7 8 9 10 rings 6 6 19 21 22 23 24 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 039C61F800000001 > 80.284 > 50.779 > 10669705 162 18199182897528925796 10670039 82 16370718206432694317 11181472 205 12469730108169942431 11505856 67 15753705635890017160 117089 54 18127419952103830206 12166972 35 18273215326241282865 13533116 47 18131069380818244920 13668630 136 18410855473372156411 13673619 4 18186521007507303565 13685833 64 18413108368370489762 13782708 43 18188207714864565539 14202776 33 15213571248934340063 14675020 138 14836135363611051581 14904525 67 11098393929619172799 15183329 4 16298390141013790158 15419008 47 18187080646294238645 15510800 12 18341894048707837066 17844677 252 17967528008724057761 18927931 339 17385719236774998467 2026 5 18412543185040486079 20465049 17 18113896078660242266 21033650 10 16877941586375619541 21130935 74 18199471142165652043 21150785 3 13695586668121203995 21267235 1 18408603668909926601 21279426 13 18260256443858191261 21315759 40 17560797792985197543 21365058 113 18187089463751580988 21585482 310 18410863161284631334 21682296 61 18410858776449640835 21781051 124 17240778327855862635 22061861 79 18410571807872057501 2303208 19 18113620122943080561 23522609 53 15575272052468204965 23559900 14 18337105769234980401 3004659 81 17894345597073875816 3383291 50 18411417314918632122 437815 12 18408886230597875864 46194498 28 18041275556518594116 465052 167 18343304773507158236 57307002 103 18192998350971552625 59755656 215 17894904144780790611 9962374 69 18200582722076360574 > 544.56 22.43 3.08 1.43 3.59 1.62 0.37 -19.45 2.6 -5.3 0.7 0.47 -0.32 3.77 > 1179.792 > 297.1 > 2 5 10 $$$$