40490663 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 8 8 8 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 1 1 1 1 1 1 2 -1 1 1 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 20 20 21 21 21 22 22 22 4 5 23 23 5 6 24 7 25 8 26 27 9 28 29 10 30 12 31 11 32 13 33 34 15 35 14 36 37 16 38 39 17 40 41 18 42 43 19 44 45 46 47 20 48 21 49 50 22 51 52 23 53 54 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 1 5 6 24 1 1 5 1 7 4 25 2 1 8 6 30 10 11 32 1 1 9 7 31 12 15 35 1 1 17 15 44 19 20 48 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 48 49 50 51 52 53 54 -2.8657 1.1437 2.7756 -2.8866 -3.427 -1.5424 -2.6295 -1.4585 -3.1497 -0.3399 0.977 -2.728 1.4618 2.8163 -1.6827 3.2471 -0.3075 4.5711 0.8097 0.8228 1.6285 1.0368 1.7273 -3.578 -4.4993 -0.815 -1.2637 -1.5675 -2.6648 -2.3598 -3.9117 -0.3747 1.7127 0.9847 -3.1518 0.7147 1.5329 3.5732 2.7498 -1.7393 -1.9071 3.3422 2.481 -0.199 4.4971 5.3673 4.8608 1.7661 1.2834 -0.1815 2.6615 1.6838 1.0472 -0.0131 -0.1005 0.8062 -0.7716 1.3319 0.499 1.945 0.2829 3.1307 -0.8144 3.5106 2.8021 -2.0863 2.1899 1.4859 -2.5715 0.8661 -2.4607 0.1303 -2.8235 -3.3837 -2.5346 -1.1469 -0.2868 1.8637 0.4722 1.1745 2.2949 0.1224 1.2073 3.7215 -0.5505 4.3857 3.5492 2.0394 -2.8119 1.4685 2.9743 2.2046 0.7038 -2.0333 -3.623 1.6482 0.1637 -2.0689 -0.6818 0.8098 -0.3036 -2.7131 -4.3784 -3.5423 -2.4323 -3.0782 -0.5712 -1.2551 -1.3492 -3.0679 -3.3259 -1.3002 -0.1744 -1.1917 1.0764 -0.2618 1.96 0.3732 0.2399 1.8979 1.5579 1.429 0.9364 2.7587 1.5257 2.6272 0.8779 -0.5132 -1.5053 -1.7538 -2.8168 -1.9383 -0.0345 -0.9248 -2.1937 0.863 1.6668 -0.1178 2.6886 1.0167 -0.0862 -0.5406 2.5877 1.9138 2.3223 1.0925 0.6632 -0.0138 0.7175 3.5207 3.1076 2.5348 1.8967 2.3068 3.5892 1.3825 -0.462 -0.9184 -1.1485 -2.4569 -0.8209 -2.0544 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0269D6A700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 17.6129 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.577 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12156800 1 18187093823601626666 13615921 28 16899867823954812822 14251764 3 18201708557890886338 15403338 16 16318352131251868874 19777482 4 16901549505034488626 20397935 3 17834680396449209472 23419403 2 17701007506488834830 35225 105 17972849691977491636 3524813 1 17547621313471534222 5283178 26 18127978709372137568 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 455.72 5.79 4.64 3.5 1.72 0.02 2.07 -0.85 -3.6 -0.16 -0.53 3.13 0.85 2.72 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 872.626 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 277.3 Conformer RMSD 7 2009.12.11 1.6 Diverse Conformer ID List 6 2012.02.08 1 32 36 46 71 49 63 87 33 3 65 2 60 6 79 68 28 59 88 23 44 80 61 84 77 57 38 52 7 58 53 21 41 27 67 8 72 25 54 74 45 70 73 13 26 15 76 42 24 75 22 43 5 29 40 85 66 14 35 18 20 51 50 30 86 55 9 56 10 12 48 11 78 16 31 81 83 39 19 47 34 62 82 37 17 64 4 69 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.3 10 -0.29 11 0.14 12 -0.29 15 0.28 17 -0.29 19 -0.29 2 -0.9 20 0.14 22 -0.11 23 0.91 24 0.1 25 0.1 3 -0.9 30 0.15 31 0.15 32 0.15 35 0.15 4 -0.05 44 0.15 48 0.15 5 -0.05 6 0.23 7 0.23 8 -0.29 9 -0.29 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 14.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 23 anion 4 19 20 21 22 hydrophobe 5 10 11 13 14 16 hydrophobe 23 2 2 0 3 3 0 0 1 1