53449888 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 35 8 8 8 7 7 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 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 22 22 22 23 25 25 25 23 9 21 25 24 39 6 8 9 10 26 9 10 11 12 14 20 13 27 15 28 16 19 17 29 18 22 21 30 18 31 32 23 33 34 35 24 36 37 38 24 40 41 42 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 7 9 10 11 13 27 3 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 -5.1775 1.7798 -4.9988 -6.2924 2.3677 1.6092 0.1212 3.7479 1.5054 0.2618 -0.9723 4.4833 -2.365 4.4059 5.877 -3.0364 5.7995 6.5351 -3.0123 -0.7211 -4.3552 6.6634 -4.331 -5.0025 -4.8927 2.0207 -0.8812 3.9835 3.8742 -2.5387 6.3127 7.6204 -2.4857 -0.4625 -1.7778 6.7649 6.1751 7.6649 -6.5852 -5.4624 -3.8476 -5.311 2.3417 1.4826 -1.8203 -0.1847 0.1067 -0.5843 0.4352 0.1317 0.777 -0.4117 0.8903 -0.966 0.6132 1.2555 -0.94 -0.4839 1.2815 0.1837 1.448 -0.9141 -0.7462 -2.1134 1.1858 0.0887 -3.0568 -1.0607 1.5261 -1.8537 2.1449 -1.1388 2.1595 0.2167 2.3034 -1.538 -0.7672 -2.8499 -2.5905 -1.8148 0.4893 -3.8124 -3.3778 -2.9651 -1.9741 1.7634 1.2549 -0.5437 -0.0727 -1.0037 0.3276 -0.0201 0.8082 -0.838 0.9445 -0.4669 0.5495 0.4796 -0.4139 1.0891 0.5326 0.0858 -0.3613 -1.5935 0.7179 -0.8918 -0.7325 -0.1929 0.552 -1.7941 1.8224 -0.8475 0.8026 1.8012 0.914 0.1324 -0.78 -2.446 -1.4489 -0.0886 -1.7484 -1.2198 -1.1813 1.0998 0.497 -0.4554 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032F94A000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 103.7783 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.596 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18342166817991346864 11089746 13 16443063915424931228 11315181 36 18260272953374646025 11545043 162 18334858333350608929 11796584 16 18335137553411772306 12166972 35 18272934925396948200 12236239 1 15410894072378907249 12616971 3 16200435792329699856 13583140 156 18411975871473105551 13782708 43 18409450306107171858 13862211 1 17418092096726338596 14251764 18 16343978105763504962 14848160 23 18411421708985770650 14849402 71 14476381799465594922 15183329 4 15140682483845068354 17349148 13 16415482657741646624 17844677 252 18259991491282973700 17980427 23 16515693238308062239 18222031 100 17095527318424414990 18335252 98 18339368573498539874 19377110 9 15482676745180462166 19489759 90 17967251996718504569 200 152 17132111334403212209 20197701 30 18408885131381919986 20567600 75 18408888429821442118 21033648 29 18270101483473214153 21267235 1 17846509093719325462 21279426 13 18411703149714038918 21623969 137 17846505837290414790 21641784 216 12108066613999632566 21682296 61 17702394961657188390 220451 1 17676771980899981816 22061861 79 18413109442233652444 22393880 68 18260824891047504587 2303208 19 18411708690200374850 23081809 10 15697998539922967936 23402539 116 16877942750147498565 23522609 53 15194736751941486416 23559900 14 18335979852459576361 23569914 2 17467017142848761892 24771293 8 16371015148288492116 314194 84 17275384283491870454 34797466 226 18186527626468663948 4073 2 18410017619404091387 465052 167 18059864969649580598 5104073 3 17846504690924173738 5283173 99 18187923932979110237 531348 171 18041275461796847379 59755656 215 18114463370941780138 7495541 125 18272375329506568888 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 492.86 17.83 2.17 1.39 12.07 0.9 0.18 3.05 2.81 -2.83 0.23 -0.7 -0.26 3.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1058.209 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 279.5 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2012.02.08 1 15 16 14 17 12 8 13 7 18 2 10 4 6 11 9 3 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.11 10 0.1 11 -0.18 12 -0.15 13 0.03 14 -0.15 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.3 21 0.08 22 0.14 23 0.11 24 0.08 25 0.28 26 0.4 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 39 0.45 4 -0.53 5 -0.16 6 -0.52 7 0.01 8 0.12 9 0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 1 6 donor 5 5 6 7 9 10 rings 6 13 16 19 21 23 24 rings 6 8 12 14 15 17 18 rings 25 0 0 0 1 0 1 0 1 5