24818332 -OEChem-03182422053D 56 58 0 0 0 0 0 0 0999 V2000 2.7570 3.1985 -0.8978 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8143 1.8859 -0.0821 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9291 -1.1230 -0.1625 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0376 -3.7543 0.6482 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7460 3.0448 0.7756 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4137 4.7973 -0.0901 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8616 0.6741 -0.7636 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 -1.4702 0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0512 -0.4555 -0.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0125 0.7888 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4820 1.7511 -1.7255 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5427 -1.3554 1.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3530 -0.2261 0.9107 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5494 -2.6499 0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1858 -3.5429 -0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2524 -2.3019 -0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1710 0.0416 0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8781 -2.3342 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0755 -2.5109 0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2659 -3.5778 0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0927 1.2240 0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8676 -4.7192 -0.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9341 -3.4783 -0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2417 -4.6869 -0.6216 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3369 1.9797 -0.9232 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7058 1.5674 1.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0843 2.5551 -0.6668 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1938 3.0788 -0.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5629 2.6665 1.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9703 1.9206 0.7522 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8067 3.4221 0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2422 3.5901 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1821 -0.5355 -1.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3726 2.0839 -2.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7923 1.3849 -2.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8209 -2.1348 1.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2296 -0.2058 1.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4058 0.2350 -0.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6878 -0.0637 1.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3325 -1.4402 0.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7003 -1.5224 -0.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6734 -4.5600 0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3443 -5.6700 -0.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0045 -3.4593 -0.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7727 -5.6026 -0.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8668 1.7214 -1.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5258 0.9856 2.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6217 2.3122 -1.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1252 1.6648 -0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3841 3.6670 -1.7579 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0407 2.9337 2.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7018 1.9366 1.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6682 1.1118 0.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4902 2.8613 0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4741 4.2777 0.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2957 3.7303 1.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 27 1 0 0 0 0 2 10 1 0 0 0 0 2 30 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 14 2 0 0 0 0 5 32 1 0 0 0 0 5 56 1 0 0 0 0 6 32 2 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 33 1 0 0 0 0 10 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 2 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 14 19 1 0 0 0 0 15 18 2 0 0 0 0 15 20 1 0 0 0 0 15 22 1 0 0 0 0 16 18 1 0 0 0 0 16 23 2 0 0 0 0 17 21 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 20 2 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 24 2 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 28 1 0 0 0 0 25 46 1 0 0 0 0 26 29 2 0 0 0 0 26 47 1 0 0 0 0 27 32 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 31 2 0 0 0 0 28 50 1 0 0 0 0 29 31 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 M END > 24818332 > 1 > 1 6 87 21 160 78 178 173 159 137 42 172 20 121 123 58 133 80 99 186 35 68 44 190 109 49 83 40 175 148 177 165 22 15 60 52 95 51 101 76 112 125 153 132 127 71 179 129 93 59 184 117 151 46 23 176 138 25 62 119 154 158 168 170 84 63 33 169 131 185 140 11 39 108 146 54 43 182 88 75 166 149 183 126 53 55 69 189 161 13 111 164 143 24 107 56 18 91 106 32 155 19 174 31 120 66 180 147 64 26 94 72 115 28 187 105 2 136 141 122 144 85 70 50 74 65 102 157 89 139 79 100 124 134 181 188 167 110 77 145 17 7 90 4 48 38 98 118 30 103 116 156 41 142 45 104 57 67 8 37 36 34 96 12 163 82 135 150 10 27 81 47 29 92 128 97 152 162 5 130 16 3 61 171 114 73 113 9 86 14 > 47 1 -0.46 10 0.08 11 0.37 12 -0.15 13 -0.15 14 0.47 15 0.03 16 0.08 17 0.42 18 -0.15 19 -0.14 2 -0.36 20 -0.18 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.29 28 -0.15 29 -0.15 3 -0.36 30 0.28 31 -0.15 32 0.66 33 0.15 36 0.15 37 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.65 50 0.15 51 0.15 55 0.15 56 0.5 6 -0.57 7 -0.14 8 0.09 9 -0.15 > 11 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 5 6 32 anion 6 15 16 18 22 23 24 rings 6 21 25 26 28 29 31 rings 6 7 8 9 10 12 13 rings > 32 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 017AB29C00000001 > 106.4249 > 45.732 > 10439779 11 18339632434481923992 10675989 125 17833830474230386237 10864689 126 18339367340679746524 10937287 8 18340487747408190051 12107183 9 18263350405318228914 12677640 9 18340486764049713021 12978246 48 18409173216249411131 13560911 43 17975125758056251898 1361 2 18194403286487540609 14117953 113 18122063100506851782 14251764 75 18340772520766179979 14394314 77 18340771438208445041 14466204 15 18265328594329258690 14725015 67 17980759659963519987 14790565 3 18125161529070207505 14932702 115 18202284714468096112 15250474 111 18263928893871989637 15297060 5 18202005395749629714 15320467 1 18266176330040625605 15483637 11 18337673138746405821 16067690 210 16414649158944806505 161222 619 18048063816959737683 19309040 13 17775005622838885063 20764821 26 18335696139620119333 3388396 114 17261022741476916597 4144715 1 18335707191183804450 463206 1 18408608062804232792 5047190 36 18261689081549579869 6058803 2 18265031618136329306 6371009 1 18192138524372995686 653340 110 18195803200938995504 9961470 85 18269835320144350410 > 633.05 14.76 7.83 1.12 4.45 3.42 -0.02 -10.96 -2.77 -7.06 0.7 -0.06 -0.6 -2.38 > 1337.765 > 355.1 > 2 5 10 $$$$