70253310 -OEChem-05082402523D 65 68 0 0 0 0 0 0 0999 V2000 -3.8243 -3.3817 1.5561 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7460 -3.6998 -0.4932 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6338 0.2690 1.4046 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0055 1.4475 -0.5977 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9799 -0.5646 -0.5912 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6120 -4.0441 -1.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8549 -3.1700 -1.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5209 -1.6331 0.8314 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7672 -0.1827 1.6425 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0742 -2.9674 0.6625 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5521 0.0015 2.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1840 -4.1320 -0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2802 -3.5068 -2.8463 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6813 0.7555 0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2984 -1.4622 1.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2124 -0.5241 0.3436 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4586 0.9261 1.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2721 -5.0349 -0.7406 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8961 0.4572 2.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3982 1.9060 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0196 0.7437 1.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9369 -0.1854 0.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9840 0.1475 -0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0869 2.0982 0.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6962 3.0356 -0.4218 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7913 1.8856 -0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0709 2.4166 -0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7802 4.1241 -0.9775 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3870 4.1447 -0.9099 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4823 2.9945 -0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0834 1.5361 -1.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6635 0.2897 -1.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5189 5.3097 -1.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9111 -5.0588 -2.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5475 -2.1414 -1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4349 -3.1342 -2.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4492 0.8305 3.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7777 -0.8917 2.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4039 -4.5609 0.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0610 -4.7751 -0.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5475 -3.1473 -0.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1521 -4.1526 -2.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2713 -3.4649 -3.7914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6399 -2.4975 -2.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7655 -2.3268 1.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1469 -0.6972 -0.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0312 1.9111 1.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6329 -5.1039 -1.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1019 -5.2490 -0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4884 -5.7756 -0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8177 1.2800 2.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1308 -0.4420 2.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7190 -0.5206 0.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8966 -1.1940 1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3429 2.8313 0.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6108 3.0862 -0.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3821 1.0416 0.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1727 3.4020 -0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8291 5.0173 -1.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5682 2.9704 -0.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3355 2.4477 -1.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5407 -0.0359 -1.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7550 5.9957 -0.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9259 5.8471 -2.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4531 5.0103 -1.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 2 18 1 0 0 0 0 3 11 1 0 0 0 0 3 19 1 0 0 0 0 3 53 1 0 0 0 0 4 23 1 0 0 0 0 4 27 1 0 0 0 0 4 31 1 0 0 0 0 5 23 2 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 10 1 0 0 0 0 8 15 2 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 17 2 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 21 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 24 27 2 0 0 0 0 24 55 1 0 0 0 0 25 29 1 0 0 0 0 25 56 1 0 0 0 0 26 30 2 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 28 33 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 31 32 2 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 M END > 70253310 > 1.2 > 17 158 154 151 162 168 85 147 137 102 156 92 99 163 78 95 25 142 159 80 65 157 129 110 26 153 72 31 84 55 46 118 94 172 38 28 133 3 132 119 107 48 82 138 152 155 135 42 166 36 145 108 87 6 11 81 15 131 61 148 164 146 29 134 144 69 20 161 30 112 114 91 49 75 16 109 104 34 130 139 122 149 173 128 101 98 56 74 63 59 21 50 90 150 13 120 115 103 64 47 127 100 43 111 70 39 141 23 52 171 160 57 19 53 77 83 121 40 165 123 58 45 44 143 37 113 12 125 116 126 73 96 124 105 170 62 14 24 174 117 71 88 86 60 66 27 10 67 41 9 79 68 51 33 32 169 54 22 18 97 5 2 7 76 167 4 136 93 1 89 140 8 106 35 > 41 1 -0.57 10 0.54 11 0.41 15 -0.15 16 -0.15 17 -0.15 18 0.3 19 0.41 2 -0.66 21 -0.14 22 -0.11 23 0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.18 28 -0.14 29 -0.15 3 -0.9 30 -0.15 31 -0.3 32 0.08 33 0.14 4 0.33 45 0.15 46 0.15 47 0.15 5 -0.57 53 0.36 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 60 0.15 61 0.15 62 0.15 7 0.3 8 0.09 9 -0.14 > 9 > 9 1 1 acceptor 1 3 cation 1 3 donor 3 4 5 23 cation 3 6 12 13 hydrophobe 5 4 5 23 31 32 rings 6 20 25 26 28 29 30 rings 6 4 21 22 23 24 27 rings 6 8 9 14 15 16 17 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 042FFAFE00000011 > 91.1809 > 45.786 > 10920273 25 18123764053955643817 11434127 23 17605851424363485250 11456790 92 10231177322424845781 11477941 20 17976822313473161164 11828422 8 16957018303973578895 11991303 11 18413101749810205431 12522641 33 18339923706933457021 13257819 37 18340758270291317485 13690498 29 18339086020099786354 13757389 114 18335138679168132749 14114211 68 17982440509160165745 14202776 33 18262810691057984788 14910302 57 17915455219583834794 14930077 153 18117568533517724364 15001296 14 17840022176779067090 15131766 46 16153420675300110028 15198563 99 18265324192214445831 15439362 3 18120933897654022616 15444296 9 18059308668100461823 15721738 15 17986384491290301752 17899979 129 17979357452200281269 19315092 285 10951467333101555738 20101258 96 18044101382990149785 20771845 165 18193003616406044853 22393880 68 18411138074136428304 24771750 20 18052533267228043765 25025965 108 15265386757027959092 255183 451 17619063271946997419 27425 322 17749952133276300651 3388396 114 17467366942038025444 3552219 110 15576713718491547003 3610482 184 17821738234400351008 38570 142 17313956208188894768 4058900 60 18127131870728348521 44062 13 18341612659234457088 44249763 50 18269542983797073184 484985 159 15697720432205996799 497634 4 17023460975048112090 508706 21 18201154451096240902 513202 73 18268433614528242986 5219985 13 18117264862287561065 5265222 85 18412544335927391960 531348 171 18409733963206642546 6898599 12 18335137600598526404 > 653.33 16.6 7.47 2.08 32.81 3.8 0.08 -18 6.85 -15.17 5.07 0.66 1.06 2.33 > 1406.254 > 364.1 > 2 5 10 $$$$