3035052 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 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 12 12 7 22 11 13 25 13 9 11 20 12 23 24 8 9 11 10 14 15 16 17 12 18 19 13 21 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 1 8 9 11 3 1 12 6 10 13 21 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 -1.4663 -3.0196 2.4211 3.4562 -3.3777 3.1795 -1.6124 -0.2598 -2.3928 0.8331 -2.7467 2.2092 2.7763 -0.3201 0.0191 -2.8026 -1.9213 0.9317 0.5148 -4.2462 2.1509 -1.2073 4.0973 3.2808 2.7785 0.5961 -1.8032 -1.7332 -0.836 0.3046 1.6493 0.3237 -0.0733 1.3485 0.9417 -0.6507 0.6263 -0.6937 -0.1868 -1.0554 2.1971 1.6991 0.995 1.9393 0.265 0.6084 -0.2491 1.4245 1.6729 -2.5857 1.6916 0.2069 -0.8499 0.9587 -0.7701 -0.1504 0.294 -0.2849 -0.5394 0.0696 -0.0381 -0.5388 -0.0493 -1.3746 0.1161 0.0156 -1.4614 1.1621 -0.2603 -1.2855 -1.6326 2.0972 -0.5322 0.8635 -0.5217 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002E4FAC00000022 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 15.4084 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.805 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11769659 78 18337103566169906327 12932764 1 18114475486711842412 13296908 3 18113902671186848201 14144814 61 18342181067832828892 14325111 11 18335420187876360029 18186145 218 17894911797789831133 20201158 50 18410291367903642718 20279233 1 18410009918559352022 20645477 56 18259981570341147237 20645477 70 18410570678153597919 20653085 51 18114465557148711989 21501925 9 18411127035595632370 22169311 21 18410565201948612108 3248919 1 18131354076819596668 369184 2 18410298012407849693 57812782 119 18411694374668013663 74978 22 18338524027665777724 8030462 33 17489594432828389800 93112 12 18333448724915224157 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 234.09 6.4 1.58 0.96 1.13 0.24 -0.27 0.98 0.29 0.28 0.16 -0.1 -0.02 0.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 470.021 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 136.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 34 61 74 13 54 48 15 72 22 70 43 21 73 51 71 24 30 40 32 46 31 65 64 67 44 6 28 36 63 14 7 55 69 62 20 8 52 68 5 56 41 3 50 27 2 59 16 60 12 53 45 1 57 11 35 37 33 47 23 26 19 66 39 29 18 17 42 9 10 49 58 38 4 25 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.66 11 0.58 12 0.33 13 0.66 2 -0.57 20 0.37 22 0.4 23 0.36 24 0.36 25 0.5 3 -0.65 4 -0.57 5 -0.65 6 -0.99 7 0.31 9 0.22 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 1 6 donor 3 3 4 13 anion 4 5 7 9 11 rings 13 2 0 2 0 0 0 0 1 2