69622811 -OEChem-04262413213D 58 60 0 1 0 0 0 0 0999 V2000 -4.4339 1.0946 2.4003 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.9747 0.3495 -2.2448 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7375 1.4021 2.5906 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2931 -2.3630 1.3703 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2230 1.5237 -1.5278 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3770 -0.0736 0.8992 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8737 2.9039 0.2224 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3766 -2.2790 1.7048 N 0 0 3 0 0 0 0 0 0 0 0 0 -2.1761 -3.1148 -1.9948 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1883 2.3448 0.4074 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0841 1.2037 1.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3610 -1.0594 1.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7625 -1.2499 1.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1615 3.4050 0.9025 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3488 -0.1791 -0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0110 2.4396 -0.7435 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3219 3.2018 -0.7138 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9778 -2.5585 0.4687 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5149 2.3264 -0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9752 -0.7135 -1.4018 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6590 0.2536 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4855 -3.2411 2.8035 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9118 -0.8152 -2.4305 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5955 0.1520 -0.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8774 -1.6484 -0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6766 -3.7465 0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2053 1.7309 -1.4901 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9297 2.1114 0.8797 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2220 -0.3824 -2.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0352 1.3011 1.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3108 0.9207 -1.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4888 -1.9708 -1.7786 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2522 -3.9751 -0.9547 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7257 0.7057 0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5205 2.0178 -0.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1500 -0.1853 1.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4648 -0.8599 2.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5661 3.6145 0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1629 2.9919 1.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2365 4.2281 0.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8354 3.8340 1.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4358 3.6904 -1.6901 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2937 4.0206 0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9588 -1.0518 -1.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9685 0.6587 0.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0504 -2.8931 3.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0411 -4.2042 2.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5310 -3.3836 3.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6207 -1.2306 -3.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6164 0.4862 -0.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3483 -0.7098 -0.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7974 -4.5007 1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8908 1.8884 -2.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3980 2.5675 1.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9513 -0.4619 -3.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4393 -1.2948 -2.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8084 -4.8862 -1.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5861 0.0745 0.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 31 1 0 0 0 0 3 11 2 0 0 0 0 4 13 2 0 0 0 0 5 16 2 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 7 38 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 8 22 1 0 0 0 0 9 32 2 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 35 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 25 2 0 0 0 0 18 26 1 0 0 0 0 19 27 2 0 0 0 0 19 28 1 0 0 0 0 20 23 1 0 0 0 0 20 44 1 0 0 0 0 21 24 2 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 29 2 0 0 0 0 23 49 1 0 0 0 0 24 29 1 0 0 0 0 24 50 1 0 0 0 0 25 32 1 0 0 0 0 25 51 1 0 0 0 0 26 33 2 0 0 0 0 26 52 1 0 0 0 0 27 31 1 0 0 0 0 27 53 1 0 0 0 0 28 30 2 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 30 34 1 0 0 0 0 31 34 2 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 M END > 69622811 > 1.4 > 1 21 25 159 180 117 115 127 34 112 102 101 43 186 188 77 85 64 134 80 114 67 192 28 162 96 50 183 91 95 164 118 142 194 37 26 195 22 165 135 169 171 68 116 154 12 123 158 191 36 173 170 10 139 54 152 107 120 157 70 100 84 130 145 9 15 128 144 175 39 61 106 24 140 113 7 136 146 69 88 75 23 167 166 187 179 174 149 153 66 143 81 121 129 5 86 196 98 6 125 47 2 42 148 137 189 33 41 126 87 56 51 93 53 62 73 19 4 177 46 185 108 163 89 72 178 74 176 132 58 78 119 18 94 190 150 8 141 35 65 48 133 138 83 27 31 45 97 52 49 90 79 124 122 14 103 57 71 44 181 131 160 16 40 32 161 11 13 193 76 38 55 168 172 104 151 109 182 111 110 82 20 60 17 99 29 63 105 3 147 59 92 155 156 30 184 > 46 1 -0.19 10 0.36 11 0.57 12 0.43 13 0.57 15 0.12 16 0.57 17 0.2 18 0.1 19 -0.14 2 -0.19 20 -0.15 21 -0.15 22 0.37 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.19 31 0.19 32 0.16 33 0.16 34 -0.15 38 0.37 4 -0.57 44 0.15 45 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.24 7 -0.73 8 -0.84 9 -0.62 > 11 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 1 8 cation 1 9 acceptor 6 15 20 21 23 24 29 rings 6 19 27 28 30 31 34 rings 6 9 18 25 26 32 33 rings > 34 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 04265C1B00000001 > 124.2781 > 45.672 > 10119406 146 18122927343250245750 11578080 2 17488742419123608888 12166972 35 10807061826553623037 12422481 6 18052851275292111491 14840074 17 18336548206019939189 15975801 100 18188769440288097540 17349148 13 10231745708545515340 17492 54 18334573499857139797 18603816 31 14904840388357100614 19319366 153 17968090868145549658 20764821 26 18189046654773255312 3052486 1 18114173190166301576 35225 105 18261103067700341295 437795 70 18341612671987834879 46194498 28 17985270922187125702 469060 322 17168694362644825311 5171179 24 18055358191778520864 57527585 103 17463410864941145275 > 647.62 9.41 4.85 2.58 2.8 2.11 -0.36 -3.18 4.1 -3.01 -0.62 0.12 1.13 0.41 > 1383.073 > 358.2 > 2 5 10 $$$$