110824 -OEChem-10101915423D 76 79 0 1 0 0 0 0 0999 V2000 -3.5103 -4.3438 -0.4087 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5523 1.2125 -0.0913 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.8597 0.2850 1.8072 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8602 0.0869 1.8022 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4250 -3.3201 1.7424 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5003 -3.5395 1.7289 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9840 0.5572 -0.2361 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9688 0.3846 -0.2462 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3302 -1.4725 0.1709 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3688 -1.7060 0.1657 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8894 -1.7029 -0.9764 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9362 -1.3482 -0.9493 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7012 -1.5572 -0.9492 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7443 -1.4959 -0.9447 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7921 -1.4899 0.2053 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8335 -1.6926 0.2042 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3492 -2.7684 -0.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3918 -0.3194 -0.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4468 -0.4049 -1.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4903 -2.6131 -1.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4885 -1.6752 -0.9628 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5316 -1.3773 -0.9408 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7429 -2.8275 -0.7137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7855 -0.2601 -0.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8405 -0.4640 -1.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8840 -2.5536 -1.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5436 1.8525 -0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4966 1.6933 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2049 -0.1150 0.6982 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2165 -0.3084 0.6949 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6481 4.4038 0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5350 4.2732 0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3284 2.6034 1.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2818 2.4338 1.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3110 2.3772 -1.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2307 2.2427 -1.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2248 -2.6171 1.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2872 -2.8086 1.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8805 3.8792 1.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8011 3.7237 1.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8634 3.6528 -1.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7498 3.5326 -1.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2377 5.7681 0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0900 5.6522 0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7106 -2.8366 1.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7767 -2.9968 1.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2156 -1.7066 -0.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2522 -1.9126 -0.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7962 -3.6764 -0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8384 0.5573 -0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9873 0.5534 -1.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0312 -3.5401 -1.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4120 0.4382 -1.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4559 -3.4274 -1.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1897 0.0839 -1.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1759 -0.0824 -1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7462 2.2674 1.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7256 2.0783 1.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4870 1.8022 -2.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4049 1.6767 -2.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7076 4.4552 2.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6263 4.2925 2.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4610 4.0498 -1.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3183 3.9503 -1.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2245 5.7094 0.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5987 6.4205 0.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3441 6.2443 -0.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3580 6.3840 -0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3443 5.8863 1.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0086 5.7615 -0.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1654 -1.9833 1.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8948 -3.7396 1.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1567 -2.9691 0.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2251 -3.1428 0.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9781 -3.8820 1.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2155 -2.1242 1.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 3 29 2 0 0 0 0 4 30 2 0 0 0 0 5 37 2 0 0 0 0 6 38 2 0 0 0 0 7 27 1 0 0 0 0 7 29 1 0 0 0 0 7 55 1 0 0 0 0 8 28 1 0 0 0 0 8 30 1 0 0 0 0 8 56 1 0 0 0 0 9 11 2 0 0 0 0 9 15 1 0 0 0 0 10 12 2 0 0 0 0 10 16 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 13 17 2 0 0 0 0 13 19 1 0 0 0 0 14 18 2 0 0 0 0 14 20 1 0 0 0 0 15 29 1 0 0 0 0 15 37 1 0 0 0 0 15 47 1 0 0 0 0 16 30 1 0 0 0 0 16 38 1 0 0 0 0 16 48 1 0 0 0 0 17 23 1 0 0 0 0 17 49 1 0 0 0 0 18 24 1 0 0 0 0 18 50 1 0 0 0 0 19 25 2 0 0 0 0 19 51 1 0 0 0 0 20 26 2 0 0 0 0 20 52 1 0 0 0 0 21 23 2 0 0 0 0 21 25 1 0 0 0 0 22 24 2 0 0 0 0 22 26 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 27 33 2 0 0 0 0 27 35 1 0 0 0 0 28 34 2 0 0 0 0 28 36 1 0 0 0 0 31 39 2 0 0 0 0 31 41 1 0 0 0 0 31 43 1 0 0 0 0 32 40 2 0 0 0 0 32 42 1 0 0 0 0 32 44 1 0 0 0 0 33 39 1 0 0 0 0 33 57 1 0 0 0 0 34 40 1 0 0 0 0 34 58 1 0 0 0 0 35 41 2 0 0 0 0 35 59 1 0 0 0 0 36 42 2 0 0 0 0 36 60 1 0 0 0 0 37 45 1 0 0 0 0 38 46 1 0 0 0 0 39 61 1 0 0 0 0 40 62 1 0 0 0 0 41 63 1 0 0 0 0 42 64 1 0 0 0 0 43 65 1 0 0 0 0 43 66 1 0 0 0 0 43 67 1 0 0 0 0 44 68 1 0 0 0 0 44 69 1 0 0 0 0 44 70 1 0 0 0 0 45 71 1 0 0 0 0 45 72 1 0 0 0 0 45 73 1 0 0 0 0 46 74 1 0 0 0 0 46 75 1 0 0 0 0 46 76 1 0 0 0 0 M END > 110824 > 1.2 > 2 35 153 133 192 149 194 99 139 141 195 202 191 21 183 167 115 162 113 94 163 102 193 122 111 128 197 176 151 31 125 179 12 10 108 187 135 4 189 25 181 34 17 184 152 123 71 43 33 27 116 74 53 169 88 188 20 48 146 148 87 143 199 106 50 96 95 37 40 127 110 150 136 161 52 26 51 97 90 114 91 63 190 174 186 58 46 198 155 159 13 93 92 121 182 129 130 44 168 118 112 145 165 158 101 59 104 78 85 42 107 119 178 154 5 55 73 84 109 131 72 201 175 69 60 144 147 79 11 180 30 117 22 177 160 185 16 173 200 171 83 66 120 23 134 103 82 75 142 166 140 29 156 19 65 70 28 47 98 170 100 61 77 76 80 164 105 3 89 49 15 124 68 39 36 157 56 24 81 18 45 172 41 14 86 132 62 64 38 67 6 196 57 203 126 1 8 9 7 54 138 32 137 > 60 1 -0.18 10 -0.25 11 -0.18 12 -0.18 15 0.37 16 0.37 17 -0.15 18 -0.15 19 -0.15 2 -0.18 20 -0.15 21 0.18 22 0.18 23 0.18 24 0.18 25 -0.15 26 -0.15 27 0.12 28 0.12 29 0.57 3 -0.57 30 0.57 31 -0.14 32 -0.14 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.45 38 0.45 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 -0.15 43 0.14 44 0.14 45 0.06 46 0.06 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.37 56 0.37 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 7 -0.55 8 -0.55 9 -0.25 > 13 > 12 1 15 anion 1 16 anion 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 6 13 17 19 21 23 25 rings 6 14 18 20 22 24 26 rings 6 27 31 33 35 39 41 rings 6 28 32 34 36 40 42 rings > 46 > 0 > 2 > 0 > 0 > 0 > 1 > 78 > 0001B0E800000002 > 127.869 > 60.897 > 11181472 205 18343586214277286582 11421887 45 18117835501061339245 11578821 258 18412261769966217517 11621639 179 18060699511807522196 13165053 371 18338516443851591220 13530399 1 18412826897694846100 13553643 46 18336540530185868284 15604295 49 18411698777658910485 2026 5 8286212651554796940 22149856 69 18260266339995097574 4403749 210 18341897386198476983 6204607 403 18189621725863735412 > 897.03 47.52 7.71 1.49 2.33 9.25 -0.29 64.79 -11.78 2.91 -1.11 -0.02 -0.55 -0.42 > 1911.941 > 498.6 > 2 5 10 $$$$