6857362 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 6 6 6 7 7 8 8 9 9 9 10 11 11 6 18 7 21 8 22 10 11 23 7 8 12 10 13 9 14 15 16 17 11 19 20 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 1 7 8 12 1 1 7 2 10 6 13 2 1 8 3 9 6 14 2 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 0.9036 -0.1694 2.4897 -1.7309 -3.8811 0.9753 -0.1958 2.3543 3.4988 -1.5556 -2.6888 0.905 -0.1291 2.456 3.4335 3.5116 4.4606 0.1 -2.4326 -2.857 -0.8199 1.9366 -3.7428 -1.4716 1.6878 0.8698 -1.0533 -0.2457 -0.3714 0.5898 0.2977 -0.6881 -0.0943 0.4794 -0.7769 0.9686 1.1077 -1.169 -1.4616 -0.1681 -1.9774 0.4291 1.519 2.3402 1.6684 -1.1466 0.611 -0.938 1.1481 -0.9168 0.4431 -0.2978 -0.0386 -0.1499 -0.3622 -0.1644 0.6654 -1.3152 0.9882 -0.8817 -1.3429 0.4131 -0.2939 0.4028 1.7271 0.3732 -0.6272 1.1794 0.7822 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0068A29200000006 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 12.4075 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.688 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18187372042407616301 10857977 72 18186519912438128129 11062470 55 7853567994025015386 12932764 1 18339069424214337438 14325111 11 17989486350645705834 15775835 57 18343022194433727890 16945 1 18113606906927764390 20201158 50 17168150030994564123 20281407 28 15791735230358376721 20711983 171 16486975128198232829 21293036 1 17095533902451115094 23235685 24 17894634755393423650 29004967 10 17894916217485212929 3248919 1 16630238160523961516 5084963 1 18410855443486434324 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 197.03 5.41 1.22 0.91 1 0.07 -0.03 -0.61 -0.81 -0.18 0.1 -0.05 0.11 0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 371.964 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 121.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 6 20 40 50 29 43 53 49 7 22 47 15 19 10 4 51 55 54 32 23 3 46 48 44 1 42 34 18 30 28 9 12 36 39 5 37 38 14 17 27 41 11 24 13 31 45 35 33 2 25 26 8 16 52 21 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.68 10 0.45 11 0.34 18 0.4 2 -0.68 21 0.4 22 0.4 23 0.4 3 -0.68 4 -0.57 5 -0.68 6 0.28 7 0.34 8 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 5 donor 11 3 3 0 0 0 0 0 1 10