69933632 -OEChem-05052413533D 55 58 0 0 0 0 0 0 0999 V2000 5.2837 1.3559 -2.1937 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9963 -4.2002 -1.2119 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3798 -0.7648 0.9782 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0369 1.1210 -0.2260 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5584 -3.7716 -0.0324 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2408 1.3543 0.9568 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3391 4.0633 -0.8136 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 3.4365 -0.0728 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5987 -4.0700 0.9498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2899 -4.9418 -0.8798 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6778 -3.3373 0.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1921 -2.7778 1.5017 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8071 -4.6108 -1.8877 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7513 -3.0433 -0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8346 -1.9435 0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8774 0.4305 0.5335 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 1.9319 0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5225 0.7079 0.6852 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7068 1.3708 -0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8279 2.8895 -0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1800 2.5857 -0.5157 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3443 2.2711 0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6105 1.1080 0.7719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0187 4.2731 -0.6379 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4361 0.4817 -1.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1975 1.3274 -0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3848 0.6452 1.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5590 1.0843 -0.6565 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7461 0.4017 1.6536 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3333 0.6215 0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4144 -4.6338 0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2197 -4.6959 1.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1940 -5.2332 -1.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0246 -5.7931 -0.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0403 -4.1187 1.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5219 -2.4250 1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9603 -3.0293 2.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4542 -2.1878 2.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4923 -3.8245 -2.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0504 -5.4993 -2.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6905 -2.7767 0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4682 -2.2030 -1.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6653 -2.4992 -0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1314 -1.7126 -0.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8869 -0.0349 1.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8449 3.3104 -0.9834 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8721 0.9466 1.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3690 5.2204 -0.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5198 0.3391 -1.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9571 -0.4975 -1.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1887 1.1078 -2.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6003 1.6745 -1.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9404 0.4703 2.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3489 0.0413 2.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3953 0.4277 0.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 19 1 0 0 0 0 4 25 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 6 47 1 0 0 0 0 7 20 1 0 0 0 0 7 24 2 0 0 0 0 8 22 2 0 0 0 0 8 24 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 13 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 15 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 17 22 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 21 46 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 28 1 0 0 0 0 26 52 1 0 0 0 0 27 29 2 0 0 0 0 27 53 1 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 M END > 69933632 > 1 > 7 62 157 176 151 164 131 96 24 49 69 59 175 167 86 178 100 119 70 132 103 126 31 173 94 113 87 98 120 166 105 39 172 28 75 106 112 125 55 161 155 80 134 156 73 124 148 77 84 143 90 82 58 2 162 111 116 12 150 144 60 165 147 74 169 35 153 109 36 64 95 140 145 154 22 168 107 135 146 130 160 115 34 46 121 72 99 158 104 118 50 43 29 152 42 79 67 114 45 129 142 138 85 20 51 93 56 88 30 19 65 91 38 14 4 171 3 44 122 33 6 63 159 54 18 78 16 9 40 57 163 128 137 47 61 133 101 21 1 141 66 68 102 26 17 136 149 8 11 123 71 76 41 127 174 97 10 37 170 81 177 108 117 53 89 139 32 110 52 13 5 25 15 83 27 48 92 179 23 > 36 1 -0.18 10 0.27 11 0.27 13 0.28 14 0.28 15 0.28 16 0.08 18 -0.15 19 0.08 2 -0.56 20 0.31 21 -0.15 22 0.41 23 0.1 24 0.47 25 0.28 26 -0.15 27 -0.15 28 0.18 29 -0.15 3 -0.36 30 -0.15 4 -0.36 45 0.15 46 0.15 47 0.4 48 0.15 5 -0.81 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.6 7 -0.62 8 -0.62 9 0.27 > 9.2 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 3 6 8 22 cation 3 7 8 24 cation 6 16 17 18 19 20 21 rings 6 2 5 10 11 13 14 rings 6 23 26 27 28 29 30 rings 6 7 8 17 20 22 24 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 042B1A4000000007 > 106.6895 > 55.998 > 10483366 6 18053078887115949239 13383661 66 17487338389767092743 1361 2 18342446016345376399 14251757 5 18193009312096889324 14930077 153 17683273570124699292 15320294 125 17968918826634850930 18681886 176 18261670390727678696 20028762 73 18269265924320347407 20511986 3 17531513391385156824 20642791 239 16968304713053991177 20642791 35 17689710866933993209 20764821 26 18410299073048786422 20775438 99 16759683918598428247 21344244 246 18340753885378174239 22113638 7 18194392523019876323 23559900 14 17834105343299553772 238918 7 18272081682983178058 3027735 51 18340761525602747713 3298306 158 18412540985736707035 3882209 13 17117159320395231834 5085150 59 18266719338893681570 508706 21 18198071463431385630 532947 4 18338794495284750667 66674814 147 17837452553168197183 > 581.72 9.49 7.45 1.58 5.31 8.01 0.24 -4.77 1.31 -2.87 2.79 1.32 0.73 1.17 > 1237.712 > 324.7 > 2 5 10 $$$$