56338560 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 16 9 9 9 8 8 8 7 7 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 2 3 4 5 5 6 6 7 7 8 8 9 10 10 11 12 12 12 13 13 14 15 15 15 16 17 18 19 20 21 21 22 23 23 24 26 26 26 27 27 27 29 29 29 30 30 30 11 14 25 25 25 13 26 17 29 18 30 10 14 28 11 16 23 19 20 21 17 18 22 16 24 25 31 19 20 32 33 22 34 28 24 35 36 27 37 38 39 40 41 42 43 44 45 46 47 1 1 1 1 1 1 1 1 1 1 1 1 2 3 2 1 1 2 1 1 2 1 1 2 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 21 12 34 22 14 28 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 -1.8419 -5.4533 -4.9416 -3.5392 3.7308 2.3195 4.0369 -1.1346 -0.5181 -2.1904 -2.714 2.08 3.1892 -0.8698 -3.8261 -2.7601 2.4786 3.3454 1.924 2.7906 1.4947 0.1421 -3.7846 -4.3301 -4.4258 5.061 5.474 -0.2005 1.1707 3.2927 -2.3665 1.3853 2.9164 2.2075 -4.1829 -5.1589 5.7442 5.1063 4.7941 5.4243 6.4925 0.254 1.1922 1.1832 2.8254 2.5293 3.983 -2.4732 2.971 2.3024 3.5133 2.144 1.0063 0.742 -1.2725 -5.7796 -0.5482 -1.0531 -1.6448 0.9001 -2.2991 1.2459 0.6213 0.3307 0.1971 -0.9418 -1.0753 -2.9854 -3.2589 -0.4309 0.725 2.4822 2.2185 3.6722 -4.6697 1.844 1.5169 1.0293 -1.3784 -1.6174 -3.7806 -0.832 1.2064 1.6808 1.7603 4.2261 4.1479 3.7664 1.2534 2.6323 2.3101 2.3749 0.901 1.886 -1.4214 -0.0614 1.9434 0.816 -0.2563 -2.3498 2.1128 0.749 0.4775 0.2149 -0.9792 0.1551 -0.1212 -0.0248 0.1097 0.7636 -1.1778 1.0734 -1.0396 1.2116 0.3012 0.2015 -1.6413 -1.0769 0.6918 -0.7641 -0.8534 0.3586 -2.464 3.0511 1.6908 -1.8777 2.1464 0.5106 -2.5682 -1.5902 -0.0966 -1.7587 -1.509 0.1317 -1.2401 -2.3663 -1.7049 -3.4529 2.5574 3.5371 3.8145 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 035BA88000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 99.8075 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.68 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10937287 8 18410575089069127835 11135609 201 18340498875230110969 11477941 20 17119455135318525780 11640471 11 18411127048132965823 12107183 9 18261940917753039682 12422481 6 17825649072120794888 12633257 1 18115569518404609944 12788726 201 18122618624784331615 13583140 156 16299499668289054862 13590594 115 17401488147981060995 13965767 371 18118662371309099138 14251764 75 18341343218682789353 14347329 18 18341051925711410088 14849402 71 18264772056393167530 15163728 17 18413112783575874862 17980427 23 17411585062185957751 19311894 1 17828514640363071708 20739085 24 17968668098812086636 21033650 10 17988364878966352394 22149856 69 18411707565831859259 235170 7 16200144443513046685 23559900 14 17130426783362158831 3380486 145 17183304380585902362 469060 322 18266472077969374915 474 4 18263361408891909319 5951187 136 16987436391560987489 6034566 193 18335144236512695005 6328613 192 18336541703692225152 7064713 232 18337656590533001872 7808743 9 18266465497699564784 9849439 229 18411695500081723441 9981440 41 18338503193186133739 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 571.84 10.52 5.66 2.07 1.23 5.29 -0.36 -14.47 -0.7 -2.9 -0.99 1.41 -1.29 -2.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1223.094 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 323.2 Conformer RMSD 7 2012.01.18 0.8 Diverse Conformer ID List 6 2012.02.08 1 10 22 36 32 25 4 33 37 23 29 5 16 8 20 26 27 19 7 17 34 9 21 13 35 11 3 2 12 6 28 24 14 30 31 15 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.08 10 0.23 11 0.04 12 0.03 13 0.08 14 0.33 15 -0.14 16 -0.15 17 0.08 18 0.08 19 -0.15 2 -0.34 20 -0.15 21 -0.18 22 0.11 23 -0.15 24 -0.15 25 1.16 26 0.28 28 0.49 29 0.28 3 -0.34 30 0.28 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.34 5 -0.36 6 -0.36 7 -0.36 8 -0.57 9 -0.56 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 8 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 5 1 8 10 11 14 rings 6 10 11 15 16 23 24 rings 6 12 13 17 18 19 20 rings 30 0 0 0 1 1 0 0 1 1