52809524 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 17 8 8 7 7 7 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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 21 22 23 23 24 24 25 25 26 22 12 13 9 11 13 12 14 36 16 20 47 8 9 12 27 10 28 29 30 31 11 32 33 34 35 16 15 37 38 17 39 40 41 42 18 43 44 19 45 46 21 48 49 22 23 50 51 52 24 25 53 26 54 26 55 56 1 2 2 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 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 7 8 9 12 27 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 4.4536 -2.0937 0.1805 -1.5334 -3.887 1.9719 -3.3249 -4.3581 -2.0374 -3.7527 -2.5034 -3.0235 -0.2311 -3.7957 -2.8932 0.7092 -1.4502 -0.5601 0.9013 3.1121 1.8036 4.3144 3.0351 5.4396 4.1604 5.3627 -3.7539 -4.77 -5.2003 -1.2866 -2.2368 -3.5001 -4.4939 -2.0666 -2.7548 -4.6249 -4.8116 -3.4316 -2.9075 -3.2955 0.8014 0.3113 -1.0497 -1.4106 -0.6044 -0.9545 2.0619 0.9573 1.2876 2.8324 1.4697 1.8043 2.121 6.3841 4.1002 6.2385 -2.5502 0.0597 -3.3506 -2.3737 1.3351 -1.6177 -0.6944 -1.7311 -1.3398 -2.7974 -3.4116 0.2532 -2.448 2.4023 3.5412 -1.3396 3.0856 4.2631 3.8692 -0.8361 5.0471 -1.1622 0.2923 -0.3598 1.0947 0.7688 -0.1134 -2.2262 -1.2504 -0.572 -1.8434 -2.3492 -3.5807 -4.1368 -3.9504 1.3988 2.7771 1.9922 4.3337 3.9718 -1.3442 -0.3838 2.6211 2.3422 5.0325 4.7197 -2.4249 3.136 3.3748 4.7062 5.5466 5.781 0.5871 -0.5997 1.9745 1.394 -1.6122 -0.9363 -0.6556 0.5725 -0.177 -0.1349 0.9676 0.5171 1.4875 -0.3972 0.2229 -0.1576 0.078 -1.1471 -0.6828 0.4792 -0.441 -0.0352 0.1902 0.0342 0.5243 -0.5933 0.8504 -0.4046 1.0392 0.4117 1.7951 1.4059 0.0054 1.6872 2.4416 -1.3657 -0.5911 -0.4709 1.1441 0.5181 -1.3096 -2.0957 -1.4404 0.2426 1.5706 0.1252 -1.3496 0.3618 -0.8162 0.8811 -0.7433 1.0036 -0.7092 0.6773 1.4391 -0.2877 1.3573 -0.8865 1.6734 0.5583 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 0325CF3400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 48.7037 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.67 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10429389 16 17769392530433177302 10498660 4 18336824195500116082 10670039 82 18261125071144892342 11059048 146 17691695489231786400 12107183 9 17755284696484579890 12645989 146 18342176713053132422 13402501 40 18411134706085930913 14251757 5 18335146345405077300 14647877 51 18267300018346038976 14725015 67 18261097621729439017 15721738 15 17036946163130577700 15961568 22 18120374513125142684 17818456 19 17901086552524214938 19930381 70 17688586482717628081 21033648 144 18272655632189679854 21033650 10 18043274404354719750 21344244 246 17546995786747054255 23536364 44 17482007639963284070 325973 47 18411138009316890116 437795 96 18123739010132286976 508706 21 18409722980379180343 6433294 58 18265615579359237076 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 510.26 10.58 6.48 1.11 8.99 7.5 -0.05 -2.97 -1.02 -2.69 -0.58 0.2 -0.22 2.67 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1025.404 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 297.8 Conformer RMSD 7 2011.04.04 1.2 Diverse Conformer ID List 6 2012.02.08 1 135 103 122 85 66 19 115 154 144 64 8 182 21 142 62 205 65 156 118 76 177 170 163 71 199 87 128 157 132 112 126 77 105 58 206 72 204 165 5 124 32 113 47 84 49 141 183 159 16 213 120 10 121 24 110 80 108 196 114 168 140 75 104 90 96 59 27 179 74 202 210 6 79 145 134 169 98 209 164 82 211 147 34 208 137 138 28 198 133 107 42 123 68 192 100 207 178 203 214 57 45 201 171 119 26 15 162 61 174 188 53 69 12 195 36 189 191 25 93 131 173 11 125 78 99 22 143 40 160 111 38 200 106 175 148 109 212 146 29 37 186 129 54 41 73 117 176 130 9 33 60 190 86 136 153 63 7 14 155 172 51 139 3 48 39 193 97 101 161 52 20 185 184 88 116 31 89 35 166 4 127 44 56 30 55 180 151 23 46 187 152 194 158 94 81 181 2 149 50 95 13 102 83 167 197 43 92 91 70 67 18 150 17 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.18 11 0.3 12 0.57 13 0.57 14 0.3 16 0.43 2 -0.57 20 0.1 22 0.18 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.57 36 0.37 4 -0.66 47 0.4 5 -0.73 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.87 7 0.06 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 21 hydrophobe 1 3 acceptor 1 5 donor 1 6 cation 1 6 donor 4 15 17 18 19 hydrophobe 6 20 22 23 24 25 26 rings 6 4 7 8 9 10 11 rings 26 1 1 0 0 0 0 0 1 2