16203539 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 9 8 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 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 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 15 15 16 16 17 17 18 19 20 23 23 23 23 24 24 25 25 26 26 27 28 29 29 30 30 31 32 31 14 16 13 39 15 40 17 42 22 25 14 18 19 19 20 18 22 21 22 21 48 49 27 28 50 14 15 33 34 16 35 17 36 37 38 20 41 21 24 25 43 44 26 28 45 46 27 29 30 47 31 51 32 52 32 53 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 13 3 14 15 33 1 1 14 2 7 13 34 1 1 15 4 13 16 35 1 1 16 2 15 17 36 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 3.1497 -1.7483 -3.605 -1.1988 0.9559 0.5719 -3.4325 -4.7178 -1.2694 -1.4574 -3.5471 4.4203 -3.0259 -3.0615 -1.5403 -0.9447 0.5095 -2.596 -4.6962 -3.4119 -2.796 -0.7872 2.6989 3.3662 1.203 3.5201 4.1913 3.9182 3.1618 4.5235 3.4877 4.158 -3.5736 -3.7712 -1.2071 -1.0423 0.6444 1.1365 -4.5427 -0.2318 -5.5566 0.3937 3.1786 2.8531 0.7946 1.0354 4.0058 -3.0767 -4.5464 4.8905 2.6383 5.0445 4.3997 2.2249 1.7198 3.8315 3.8698 2.2212 -1.9238 0.2921 -1.5156 -0.6594 -3.0306 -4.1961 -0.9748 2.5636 1.6816 2.6912 2.6599 2.2246 -0.7221 -0.2353 -1.833 -3.0204 -1.8666 -3.0558 -1.9883 -3.1678 -0.6399 -0.0152 -2.1812 0.1278 1.344 1.4886 2.0854 2.1558 2.0506 1.8256 3.6327 1.2163 2.9175 3.6795 3.8865 0.3598 1.6001 -4.0233 -2.8336 -3.9507 -3.4512 -3.0557 -5.0459 -4.1908 -0.8115 -0.3197 1.8097 3.1442 2.4311 -1.3868 0.158 1.439 -2.0282 0.6343 -0.5149 -0.2737 0.0491 0.5952 0.5571 -1.8063 0.4613 -0.788 0.7416 -0.6553 -0.6835 -0.1401 -0.5806 0.0037 0.3863 0.4164 0.6514 -0.168 0.372 0.2074 -0.846 -1.3974 1.3333 -0.8296 1.3636 0.2978 1.3171 -1.5378 1.3264 -1.1545 -0.2847 -0.1165 -0.0506 1.5364 -0.8545 -2.5221 0.4592 1.7147 1.0226 -0.675 -2.0268 0.8369 0.4032 -2.6859 2.1731 -1.6594 0.342 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00F73F1300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.7869 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 97.138 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10439779 11 18193823869983279002 10498660 4 18334576888576130882 10670039 82 18260839180905170318 1100329 8 17834672704025710523 11059048 146 18196383519565854714 11112241 14 17342918654075969057 11513181 2 18273216387140520262 12633257 1 17977663113455520342 12788726 201 18336549429457741168 13122387 1 16319770917699191626 13140716 1 18119811567461167043 13402501 40 18268425914199786464 13617811 41 18261103085339757357 14081887 123 18410564093963100802 14117953 113 17326323334119533005 14363568 33 17181395005655173121 14790565 3 18121782717159033933 14840074 17 17679321684225732365 15001296 14 18187936143518106029 161222 10 18041576775137645828 161222 619 17340102839331468936 17093844 170 18336825394476557988 20028762 73 15312115442194082027 20764821 26 18337670794021290688 221357 26 18272656723105890502 23536364 44 17913516583432509414 23559900 14 18410856581584365236 463206 1 17761778768160325583 469060 322 16877950425254277903 5047190 48 17331108915709830408 508706 21 18410853222803654450 5309563 4 18051977218691325255 6823239 73 18411705426294106068 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 592.04 9.92 5.37 1.41 2.05 0.31 -0.04 0.9 1.37 -3.35 -1.24 1.4 -0.78 0.95 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1312.518 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 320.2 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 114 162 176 140 80 12 180 79 172 58 195 51 14 52 43 62 10 66 102 208 179 197 117 37 216 98 87 191 155 35 24 19 187 13 110 124 212 78 120 48 55 113 203 207 83 74 36 91 107 99 181 159 202 206 16 77 171 76 11 149 133 194 131 153 118 109 178 137 111 213 81 104 157 148 204 115 93 46 22 199 154 32 72 170 94 161 68 44 184 166 210 84 190 160 57 59 60 144 163 130 40 173 168 156 61 47 56 217 20 18 183 71 200 129 177 64 147 8 3 67 164 151 88 63 145 185 165 132 100 128 142 26 85 201 15 186 105 101 42 41 31 103 152 198 143 135 34 75 50 188 134 122 38 21 45 193 2 150 211 218 6 33 158 139 138 196 108 119 70 127 121 112 96 65 30 141 169 126 95 9 73 4 209 23 125 69 89 106 182 90 146 39 123 86 136 5 92 82 54 175 97 27 215 28 167 49 17 116 205 189 29 192 53 7 214 174 25 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.19 10 -0.62 11 -0.9 12 0.03 13 0.28 14 0.54 15 0.28 16 0.28 17 0.28 18 0.11 19 0.04 2 -0.56 20 0.23 21 0.41 22 0.7 23 0.18 24 -0.18 25 0.28 27 -0.15 28 -0.3 29 -0.15 3 -0.68 30 -0.15 31 0.19 32 -0.15 39 0.4 4 -0.68 40 0.4 41 0.15 42 0.4 47 0.15 48 0.4 49 0.4 5 -0.68 50 0.27 51 0.15 52 0.15 53 0.15 6 -0.36 7 0.05 8 -0.57 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 19 1 11 cation 1 11 donor 1 12 cation 1 12 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 3 7 8 19 cation 3 7 9 18 cation 3 9 10 22 cation 5 12 24 26 27 28 rings 5 2 13 14 15 16 rings 5 7 8 18 19 20 rings 6 26 27 29 30 31 32 rings 6 9 10 18 20 21 22 rings 32 4 4 0 0 0 0 0 1 3