445713 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 15 15 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 5 7 8 10 10 10 10 11 11 11 12 12 12 12 13 13 14 15 15 15 16 16 17 17 17 18 18 19 19 20 20 20 21 21 22 22 23 23 23 24 24 24 3 4 5 6 4 7 8 9 22 50 51 52 11 14 25 26 16 27 28 13 15 29 30 14 17 31 18 32 33 19 20 34 35 36 21 37 22 38 39 40 41 23 24 42 43 44 45 46 47 48 49 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13 12 17 14 31 10 2 1 16 11 20 19 38 22 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 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 2.6343 4.6647 1.4256 3.9693 2.4891 2.6703 5.1546 6.0404 3.8006 -2.907 -1.5263 -3.4811 -3.6533 -2.7911 -3.533 -0.7131 -4.9328 -2.3785 0.4488 -1.3056 -2.4143 1.2862 -3.7325 -1.2153 -3.5089 -3.4134 -0.9877 -1.6442 -2.5353 -4.2753 -1.9157 -3.4666 -4.5137 -5.7533 -5.2571 -4.8219 -1.3969 0.8379 -1.9313 -0.5492 -1.9327 0.8627 2.268 -3.7528 -4.6194 -3.844 -0.2846 -1.1753 -1.2546 3.0382 5.5444 6.6124 -1.3772 0.5375 -0.3092 -0.4736 -2.0244 -2.3812 -0.4402 0.9489 1.6866 2.8989 3.3822 -0.3636 0.7325 1.7471 -1.7847 2.2685 0.6678 -2.0844 1.802 1.6617 -2.4478 0.6926 -2.6068 -2.7331 2.6337 3.7289 3.8113 4.1961 -0.226 -0.2599 1.7741 -2.4898 -1.9625 0.3001 1.6436 -0.0067 -1.9939 2.2686 2.3938 1.3549 0.8006 0.2137 1.0931 -3.5698 -2.593 -1.817 -2.6285 -2.0368 -3.7557 -2.8031 -0.0454 1.6344 -0.2394 0.6905 -0.1443 -0.361 -1.715 0.8761 1.8806 -0.0514 1.1191 -0.0099 -0.4678 2.1882 1.1573 0.9499 1.6098 -1.0904 0.3603 0.6946 -0.5939 -2.3353 -0.6015 -1.1442 -1.312 -1.4601 -0.8853 0.4967 0.3874 -1.1935 2.7285 2.9386 1.5992 2.4489 1.1674 0.9867 -0.0123 -0.4925 1.159 0.3096 -2.8587 -3.0628 -2.0832 -2.0282 -1.4148 -1.8355 -0.6803 -2.0629 -0.8939 -2.3037 -1.8486 -1.9475 2.6896 0.3548 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006CD1100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 -24.0895 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.913 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11014199 57 17908145730259178190 11370993 144 17916600721214994376 11552529 35 18202562890798945257 11595378 159 18113616781353022866 12553582 1 18192731131011987119 12633257 1 17917162696506563857 13583140 156 16630805542957699754 13994607 96 16056599884702362601 14081887 123 18411699868089720240 19026451 147 17765147667809543815 21202864 24 18272371979273659940 339767 52 17894633660155761897 3459 110 18200301238694624312 581034 39 18058459866661575702 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 460.52 10.52 3.99 1.93 12.89 0.25 -0.04 -0.76 4.97 -3.27 -1.35 -0.72 -0.37 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 855.896 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 290 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 71 41 10 32 22 60 54 63 5 18 50 46 33 37 70 11 75 43 76 35 45 27 15 77 66 72 55 2 56 23 49 44 39 9 3 42 26 73 28 4 59 13 47 12 68 51 31 79 40 57 14 61 19 78 16 80 25 34 62 38 58 74 67 21 69 65 24 64 53 36 29 6 7 52 30 8 48 17 20 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 1.51 10 0.14 11 0.14 12 0.14 13 -0.28 14 -0.29 15 0.14 16 -0.28 17 0.14 18 -0.29 19 -0.29 2 1.51 20 0.14 21 -0.28 22 0.42 23 0.14 24 0.14 3 -0.55 31 0.15 37 0.15 38 0.15 4 -0.54 5 -0.77 50 0.5 51 0.5 52 0.5 6 -0.7 7 -0.77 8 -0.77 9 -0.7 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 17 hydrophobe 1 20 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 21 23 24 hydrophobe 4 10 11 14 16 hydrophobe 4 12 13 15 18 hydrophobe 4 2 7 8 9 anion 24 0 0 0 2 2 0 0 1 1