67821189 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 14 14 15 15 16 17 18 20 20 20 21 21 21 22 22 23 23 24 25 26 26 26 27 28 28 29 29 30 30 31 31 32 33 33 34 34 35 35 36 36 37 12 14 11 44 13 45 15 47 12 16 17 17 18 16 27 24 25 26 19 22 52 19 27 12 13 38 39 14 40 15 41 42 43 18 46 19 21 23 25 22 48 49 50 51 24 28 29 53 30 54 55 56 31 57 32 58 33 34 32 59 60 35 61 36 62 37 63 37 64 65 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 11 2 12 13 38 3 1 12 1 5 11 39 1 1 13 3 11 14 40 3 1 14 1 13 15 41 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 -3.7286 -6.2472 -4.4963 -3.9254 -2.6364 -1.0601 -1.7358 3.6788 1.3581 0.3721 -5.0977 -3.9051 -5.3086 -4.8215 -4.3559 -1.7135 -2.2001 -0.7444 0.329 3.7991 3.7859 2.4858 4.0323 3.9512 3.5851 3.5126 -0.6479 4.3053 4.1303 2.0696 4.4867 4.4002 1.639 1.1661 0.3046 -0.1682 -0.599 -4.9231 -4.0661 -6.3468 -5.5935 -3.503 -5.1677 -6.0538 -4.8135 -2.7525 -3.6381 3.9455 4.6318 2.5362 2.3989 1.2888 3.3735 4.0752 3.99 -0.5806 4.3757 4.0627 4.6971 4.5436 2.3314 1.4787 -0.0312 -0.8724 -1.6385 -0.738 -0.2519 2.1589 -0.9443 0.0765 0.4753 1.3377 -1.0772 2.2063 2.4163 0.4783 -0.4763 1.009 -0.1479 0.2285 0.8767 -0.1366 1.1126 1.9156 1.0202 2.2284 3.0267 1.0156 -0.3124 -0.2809 -2.5146 2.101 2.0169 -0.6906 -2.9489 1.6534 0.3199 -3.776 -2.5234 -4.1776 -2.9249 -3.752 1.2728 -1.4366 1.2691 -0.9256 0.913 0.687 -0.6108 2.8496 -0.7425 -0.6757 1.8991 2.8794 3.8541 3.4906 1.8103 -0.702 -2.8862 -2.9503 2.5183 3.061 -1.7235 2.4215 0.0602 -4.1151 -1.8863 -4.8209 -2.5926 -4.0626 -0.8145 1.1534 -0.8755 -3.6036 1.2042 2.7291 -0.6662 0.2301 2.0955 -0.0747 0.7301 0.5923 -0.6746 -1.5367 -2.9316 0.5933 2.4849 1.5555 1.1834 0.9468 1.8511 1.7661 -0.457 -0.8815 1.3398 0.2417 -0.909 -1.41 -2.217 0.311 -2.7494 -3.1444 1.3483 -0.6626 1.4121 -0.599 0.4384 1.4634 1.0964 -0.9034 -1.5993 -2.9006 -3.5043 2.0364 -0.2689 3.19 -4.4929 2.8864 1.599 2.4835 0.7768 3.0263 2.314 1.1077 -0.6418 -1.908 -1.1187 -2.54 -3.4889 -4.1902 2.114 -1.484 2.2201 -1.3563 0.4887 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 040ADE8500000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 84.688 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 97.128 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11285246 1 17058398940858382070 11796584 16 17346306116573638709 1361 2 18260837028609381949 13617811 41 18188480368168601765 13911987 19 18188794823428511909 14114206 34 17985014555821498176 14114211 68 18191049887528755094 144659 39 17168691055277258252 14840074 17 18202014205075381741 15001296 14 17417801881665306029 16114785 44 16479325968782350968 161222 10 18059289988812373134 17138139 8 17271698857780471455 20764821 26 18263624312029034094 20775438 99 17774994747971440926 23559900 14 17823417102366339674 238 59 18262247599386531594 3298306 158 18410008836486153931 3493558 16 13264613169555793317 463206 1 18341886372931197483 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 708.08 11.61 4.26 3.05 9.54 4.6 -1.72 -4.24 -5.97 -3.05 1.54 -0.2 -1.05 0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1563.658 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 376.4 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 2 7 72 19 8 134 27 183 167 83 176 48 136 61 153 131 30 16 79 56 29 76 92 160 152 151 144 109 135 102 174 98 33 62 59 138 96 111 87 149 9 49 173 24 75 116 40 50 26 147 47 85 132 1 125 51 10 119 99 182 65 86 140 137 117 177 110 57 37 94 104 171 100 64 129 90 115 42 106 142 80 14 53 175 166 161 81 77 23 181 122 121 145 52 168 162 159 120 108 128 22 150 25 179 127 39 126 18 103 20 68 78 41 88 154 143 54 101 112 172 89 95 21 146 70 97 165 36 123 139 105 107 32 180 73 130 148 63 60 157 155 164 82 169 67 156 46 28 158 91 13 58 71 118 44 93 4 114 6 113 43 3 38 55 141 178 15 69 17 184 133 34 74 5 84 66 163 170 31 45 124 12 35 11 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 52 1 -0.56 10 -0.62 11 0.28 12 0.54 13 0.28 14 0.28 15 0.28 16 0.11 17 0.04 18 0.23 19 0.41 2 -0.68 20 -0.18 21 0.18 22 0.37 24 -0.15 25 -0.3 26 0.4 27 0.47 28 -0.15 29 -0.15 3 -0.68 30 -0.14 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 4 -0.68 44 0.4 45 0.4 46 0.15 47 0.4 5 0.05 52 0.4 53 0.15 56 0.15 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 65 0.15 7 -0.57 8 0.05 9 -0.87 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 19 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 8 cation 1 9 cation 1 9 donor 3 5 6 17 cation 3 5 7 16 cation 3 7 10 27 cation 5 1 11 12 13 14 rings 5 5 6 16 17 18 rings 5 8 20 23 24 25 rings 6 23 24 28 29 31 32 rings 6 30 33 34 35 36 37 rings 6 7 10 16 18 19 27 rings 37 4 2 2 0 0 0 0 1 3