56192277 -OEChem-04262419483D 54 56 0 1 0 0 0 0 0999 V2000 -4.9780 -1.8845 -1.2885 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7811 -0.6426 -1.5158 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8248 -3.2750 -0.4939 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8085 1.1284 -0.0051 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0776 -2.5158 0.6030 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3029 -1.2624 0.0029 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6104 2.2013 -0.9542 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1126 -1.1081 0.8058 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1186 2.4564 -1.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3264 3.4777 -0.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9589 -2.3192 0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7804 -1.5283 1.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4385 3.1177 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6428 4.1373 0.6976 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1623 4.3913 0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1592 -3.3283 -0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8591 -3.7082 0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8765 -0.2047 -0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2439 -2.4117 0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9834 -1.1531 0.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2761 -0.2718 0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5454 -0.4406 -0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9607 0.9073 0.7834 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4993 0.5698 -0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9145 1.9179 0.9052 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1840 1.7491 0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0562 1.8787 -1.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6863 -0.5466 1.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6008 1.5201 -1.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0058 3.1119 -2.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3439 4.1921 -1.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3708 3.2589 -0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8432 -2.0031 -0.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3246 -2.8171 1.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9629 -2.0102 2.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1615 -0.6502 1.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4079 2.4148 0.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6014 3.3535 -0.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1409 5.0873 0.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7530 3.5079 1.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0586 5.1490 -0.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6902 4.8002 1.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9449 -2.9507 -1.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7657 -4.2307 -0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8327 1.3648 0.9823 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2843 -4.3903 -0.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0670 -4.2338 1.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4534 -0.2981 0.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0213 -1.0796 1.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5703 -2.1102 -0.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9872 1.0828 1.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4931 0.4542 -0.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6692 2.8363 1.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9265 2.5359 0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 18 2 0 0 0 0 3 19 2 0 0 0 0 4 7 1 0 0 0 0 4 18 1 0 0 0 0 4 45 1 0 0 0 0 5 12 1 0 0 0 0 5 17 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 50 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 8 28 1 0 0 0 0 9 13 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 14 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 16 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 19 20 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 23 51 1 0 0 0 0 24 26 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 M END > 56192277 > 1.2 > 1 111 145 54 80 183 29 154 147 8 34 45 85 118 177 190 171 132 90 72 117 47 167 134 143 61 30 2 152 158 195 189 9 67 23 81 46 170 165 5 71 157 187 48 27 153 3 142 56 100 108 172 40 176 95 53 130 192 109 140 133 39 186 65 178 146 156 99 79 69 93 94 163 150 86 107 43 38 124 12 62 42 127 194 105 128 16 155 88 76 59 60 123 104 139 78 173 135 68 49 148 82 129 44 89 160 74 25 13 179 91 168 70 149 50 182 114 174 97 28 22 119 31 101 83 64 57 138 7 181 120 41 66 77 87 98 37 52 191 103 151 36 131 35 193 4 14 112 115 159 196 116 18 51 144 20 102 164 113 33 10 26 136 180 32 161 188 92 106 6 141 110 169 15 137 122 121 185 58 73 84 125 162 63 55 21 197 19 11 184 17 96 75 166 126 24 175 > 25 1 -0.18 12 0.3 17 0.3 18 0.57 19 0.57 2 -0.57 20 0.43 21 0.1 22 0.18 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.57 4 -0.73 45 0.37 5 -0.66 50 0.4 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.87 7 0.3 8 0.06 > 9.4 > 8 1 2 acceptor 1 3 acceptor 1 4 donor 1 6 cation 1 6 donor 6 21 22 23 24 25 26 rings 6 5 8 11 12 16 17 rings 6 7 9 10 13 14 15 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 03596D1500000001 > 53.926 > 40.596 > 10006869 2 16820519351444846641 10439779 11 18339913935302551512 10483366 6 18336564750550013644 10937287 8 18120657091538942764 1100329 8 18337673118015621248 11370993 70 18050566549436279481 11513181 2 18273219668336960326 12166972 35 18271241617117531515 12293681 4 17898587370973497506 12788726 201 17756712931754744498 13533116 47 18410012169919046989 138480 1 18337954480748208272 14117953 113 17908983210817289525 15081414 286 18338519621256068442 15082195 135 18340187658327490359 15420108 30 18197197356482722850 17980427 23 18052787477663299450 18681886 176 18341324505188670338 19930381 70 18337387240444269993 20567600 299 18411418397360568977 20621476 13 18408605872359959584 21344244 78 17610039197127324531 21860390 5 18341054034086509654 22113638 7 18340200804346598815 23559900 14 18411411792070236899 4366758 6 17763993133128813861 463206 1 18264777566919987297 474 4 18335421219196421683 5048184 11 18192435392412307149 513532 50 18202569471279725702 5312544 6 18338513153225276743 5895379 119 18202568366861076954 6443956 14 18264491689285527364 653340 110 17691398621302725240 9981440 41 17977660141074499097 > 510.26 10.09 6.12 1.11 14.5 3.09 0.1 0.32 1.05 -6.89 -0.22 -0.1 0.02 -1.49 > 1051.647 > 290.3 > 2 5 10 $$$$