57400967 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 17 9 8 8 8 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 2 3 3 4 4 5 6 6 6 6 7 7 8 8 9 9 10 10 12 12 13 13 14 14 16 16 17 17 18 18 19 19 20 15 7 12 11 32 11 7 8 21 22 11 23 9 10 13 24 14 25 16 17 15 26 15 27 18 28 19 29 20 30 20 31 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 7 3 6 11 23 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 -3.6512 4.1677 -1.0124 -0.3569 -1.8826 1.1775 -0.2779 1.971 2.6635 2.0207 -0.9332 -1.6264 3.4058 2.763 3.4556 -2.5856 -1.2928 -3.2109 -1.9179 -2.877 1.1996 1.6789 -0.3174 2.6307 1.5015 3.9445 2.8047 -2.8636 -0.5669 -3.9582 -1.6519 -0.7892 3.7955 2.6744 -1.1578 -3.968 -3.6335 -2.0085 -1.876 -0.7659 -0.5879 0.2183 -3.2333 -0.0033 0.5739 1.3803 1.5581 -0.0449 1.2133 1.1301 2.3884 2.3468 -2.2672 -2.8414 -1.3821 -1.3461 0.0839 0.7132 2.1451 -0.986 1.2563 1.0823 3.3284 -4.8423 -0.8076 -0.4058 0.9479 -1.1805 0.4666 0.4415 -0.0359 0.2169 -0.9808 1.204 -0.1942 0.5385 -1.1913 0.9937 -0.204 -0.4734 1.1335 -0.8904 0.7166 -0.2954 1.509 -0.0683 -1.017 -1.7589 2.1489 -2.1239 1.7636 -0.9398 1.9389 -1.6783 1.1933 -1.2852 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 036BDE8700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 51.7191 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.513 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17835003790053612436 10498660 4 18265615579221216612 10670039 82 17542522969166450044 10871710 139 17829621904116711172 11370993 70 18337665321964495172 11477941 20 17620488238937487748 11640471 11 17894623790479151456 12173636 292 18409725154001878141 12788726 201 18045209685962487883 13134695 92 17537991468787133914 14250199 8 17835519319732242889 14790565 3 18341057384852291513 17134986 127 18265616485401371716 17357779 13 17554317399567277967 17492 54 16533699171400430780 17980427 23 17687145770139804571 18186145 218 18200031733512140497 20510252 161 18121786294402392626 21304303 282 17837725145777960358 21524375 3 18261112911475441258 21860390 5 17546717158689329333 2255824 54 18050847719385305538 22907989 373 18265060312922278677 23419403 2 11517069303805143907 23557571 272 17981902040134254326 23558518 356 18263348236069535403 23559900 14 17690268315002198617 238 59 18196657285128925595 26353 1 17194019572322121519 3060560 45 18051688850270810830 350125 39 18338246976447801563 474 4 18048031870534131401 5262128 65 17131557137287464304 7364860 26 17621870999009441059 7808743 9 18263929993863918284 81228 2 18051423064620170466 84936 182 18124588683069115329 9981440 41 18337379474636737667 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 388.58 6.57 4.71 1.18 2.53 3.68 0 -7.85 -1.91 -0.1 -0.78 -0.21 -0.17 0.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 819.757 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 218.7 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 1 9 34 32 18 13 22 35 30 33 12 7 42 21 26 24 16 39 17 8 28 40 38 4 41 27 3 20 5 31 2 25 37 19 29 43 14 11 6 10 23 36 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.18 10 -0.15 11 0.66 12 0.08 13 -0.15 14 -0.15 15 0.19 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.19 20 0.18 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.5 4 -0.65 5 -0.57 6 0.14 7 0.34 8 -0.14 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 4 5 11 anion 6 12 16 17 18 19 20 rings 6 8 9 10 13 14 15 rings 20 1 0 1 0 0 0 0 1 1