60128562 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 16 8 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 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 3 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 13 14 14 14 15 15 16 17 17 18 18 19 19 19 20 20 22 23 24 24 25 26 26 27 27 28 28 28 29 29 30 21 24 15 23 6 7 14 21 25 31 9 10 19 32 33 12 13 18 12 34 13 35 16 17 20 36 37 38 39 40 16 22 41 21 31 22 42 43 44 45 23 46 47 28 25 26 27 29 48 30 49 50 51 52 30 53 54 1 1 1 1 1 1 1 2 1 3 2 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 11 16 20 17 31 21 2 1 18 8 42 22 15 47 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 43 44 45 46 47 48 49 50 51 52 53 54 -5.3845 0.1859 8.3663 -4.8666 -2.414 6.9851 9.3257 4.2531 6.5351 6.0691 -1.9255 5.1691 4.7032 8.8441 0.4383 -0.5437 -2.9394 2.8102 9.4157 -2.1825 -4.342 1.8334 -1.1375 -6.6724 -6.2029 -8.0024 -7.0983 -1.2826 -8.8678 -8.4237 -2.6485 9.1145 10.3205 7.1929 6.3697 4.8356 4.0289 9.9355 8.4427 8.582 -0.2896 2.5754 9.7138 8.4702 10.1683 -3.1832 2.0605 -8.3561 -6.7619 -0.7904 -2.3316 -0.8182 -9.9013 -9.1112 -1.4318 1.4524 -0.4676 0.1621 -3.7058 -0.1852 0.5929 0.3735 1.1228 -1.2139 -0.3468 1.402 -0.9345 -1.8232 0.1023 -0.7996 -1.2099 0.6685 0.8949 1.0632 -0.7437 -0.2343 1.8948 -0.4441 0.345 -0.3724 1.2363 3.3579 0.5179 1.3128 -2.5866 1.4936 0.2788 1.9671 -2.2459 2.427 -1.7628 -1.8803 -2.4943 -2.2022 -1.8374 1.715 0.0026 1.246 1.6694 1.467 -1.2759 -0.9899 1.862 3.9336 3.6686 3.6179 0.5888 1.9995 1.0543 0.373 0.1055 -0.9062 -0.594 0.1461 -0.1307 0.2267 -0.0343 0.3667 0.0181 0.006 0.407 0.2918 0.1331 -0.0437 -0.1523 0.2693 -1.6143 0.2687 -0.1142 0.0924 0.4338 0.4725 -0.582 0.9172 -1.2121 0.6959 0.2765 -0.7745 -0.3963 0.4566 0.2109 -0.2071 0.5183 -0.1374 0.6029 0.2109 -0.4758 1.2858 -0.2271 0.4511 -2.176 -2.0367 -1.7943 0.3515 -0.1147 1.7371 -2.0339 -0.0945 0.7351 1.6525 0.6052 -1.2607 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03957D3200000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 100.3375 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.669 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18051131397732986579 10076449 9 18413670210291485529 10165383 225 18335415752435783277 10299344 5 18411139147593454154 10674148 151 18040712589163244432 11135926 11 18335408071821766591 11211813 89 18412544318610333849 11315181 36 18410296917127827633 11524674 6 16773797021760741598 12089408 11 18260265265831501010 12104220 1 18060143124785766937 12643181 29 18413105086725896739 12758862 11 18131062770604977465 12758862 56 18411131471975122600 12838862 33 18341878689318944931 14117953 113 18201722859879041132 14118638 360 17988085487702882106 14251764 46 18410293609686381281 15183329 4 18343579638070309947 15247644 1 16271927116715535662 15510794 2 18186523210830937770 15849732 13 17967813851692428231 16087824 20 18339923719718586425 19315958 150 18410859845744199022 19841028 212 17531803550980867962 21150785 3 16732702757814048584 21267235 1 18409450292963612216 21360443 120 18260266317624216011 21365058 27 14851604371913341185 21792934 111 18271798030094194952 21792961 116 18334571309640161437 22311459 1 18343300361947997633 232437 2 18410012148201461419 23559900 14 18198894989034467352 23576562 1 18117545440106152989 249057 3 18411136961048944564 335352 9 18412821404763113543 4017518 198 17346883359898965799 439807 62 18412262827424048752 45270241 37 18040442110231245662 504579 68 18335149708960309636 5283156 175 18408886227041049056 59521270 166 18335981973893715877 6009941 240 17749111106255896499 6081469 158 18261109652317943820 6371380 46 18202558506127953171 6691757 9 16917076594359506247 67123 10 17676489449208309121 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 621 32.54 2.42 0.94 32.05 0.48 0.14 -1.68 4.1 -1.26 -0.01 -0.4 -0.11 -0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1338.838 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 343 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 8 13 15 11 5 3 16 12 6 4 9 14 7 1 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.08 10 -0.15 12 -0.15 13 -0.15 14 0.37 15 0.08 16 -0.15 17 0.11 18 -0.18 2 -0.15 20 -0.15 21 0.33 22 -0.15 23 -0.06 24 0.04 25 0.23 26 -0.15 27 -0.15 28 0.14 29 -0.15 3 -0.84 30 -0.15 31 0.49 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 41 0.15 42 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.56 53 0.15 54 0.15 6 0.1 7 0.37 8 0.03 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 cation 1 4 acceptor 1 5 acceptor 5 1 4 21 24 25 rings 6 2 11 15 16 20 23 rings 6 24 25 26 27 29 30 rings 6 6 8 9 10 12 13 rings 31 0 0 0 2 1 1 0 1 1