10755888 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 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 1 1 1 21 2 23 2 24 2 25 2 26 2 33 2 49 2 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 18 19 19 19 20 54 20 4 5 21 22 8 23 24 11 25 26 7 9 27 28 10 29 30 12 31 32 13 33 34 14 35 36 15 37 38 16 39 40 17 41 42 18 43 44 19 45 46 17 47 48 20 49 50 51 52 53 1 1 2 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 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 3 4 5 21 22 3 1 9 6 13 33 34 3 1 18 14 20 49 50 3 1 16 12 47 17 13 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 -7.34 -6.1976 3.2587 4.529 2.2346 -0.0918 -1.2761 5.5834 1.1789 -2.5546 0.9776 5.1359 2.3974 -3.7456 -0.0183 4.7754 3.6254 -5.0336 -1.2238 -6.2153 2.7776 3.5324 4.9738 4.2689 1.93 2.7266 -0.324 0.081 -1.049 -1.433 5.9043 6.47 1.391 0.9999 -2.4065 -2.7726 1.2883 0.4642 5.9729 4.3314 2.175 2.5653 -3.5176 -3.8993 0.4935 -0.3652 5.558 3.5596 -4.8902 -5.2772 -1.7815 -1.8989 -0.9148 -8.1283 0.3481 -0.2826 -1.5303 -1.2676 -2.3985 1.934 1.312 -0.4635 1.8979 1.376 -2.768 0.9217 2.487 0.7829 -3.6805 1.847 2.5145 0.8066 -4.0548 0.218 -0.5875 -2.0284 -2.2268 -0.7492 -1.8814 -3.3268 2.9724 1.3899 0.2676 1.8414 -1.0461 -0.3554 0.8631 2.4554 0.8273 2.4178 -3.2551 -1.8428 1.3775 0.8168 3.5201 1.9386 -0.2515 1.338 -4.5989 -3.1852 2.0052 3.1554 0.2346 1.8429 -3.1617 -4.7052 -4.5868 -0.0145 0.6121 -1.252 0.2999 -0.5117 -0.4383 0.4349 -0.3079 0.2586 -0.4197 0.5307 0.3561 0.7407 0.2976 -0.2287 -0.3625 -0.3855 -0.5658 0.5942 0.4848 -0.1375 0.5747 1.2383 -0.8044 -1.442 -1.3569 -0.7553 0.7003 1.3714 -0.5543 -1.2556 1.1314 -0.3796 -0.7144 -1.3483 1.4686 0.7949 1.2891 0.6478 1.2849 1.4724 0.593 1.2289 -0.5157 -1.1627 -0.6737 -1.2771 -1.1262 -1.4439 1.5178 0.8549 0.7844 -0.0799 1.39 0.1545 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00A41F3000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 0.5632 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.354 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10316853 100 18409452483497166410 12596602 18 17275105007227530377 13533116 47 18343584053371199320 1361 2 18410013212794065002 13836976 161 18334018307015958476 14251740 57 17845662439184358596 15110567 62 18410576154115229920 15483637 11 18121500425616583451 20028762 73 18201156551372321302 20645477 70 18333448725147858704 21197605 99 18341334495335114295 21304303 94 18267045945930155404 21304304 249 18409165473088202950 338550 245 18262803002570412038 42630746 31 18412546505107435492 5283384 97 18412257320469178437 59755656 215 17967246486391839689 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 399.85 15.56 4.56 0.85 22.74 5.09 -0.04 -4.96 -0.04 -2.58 0.05 0.22 -0.02 -0.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 732.745 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 252.6 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 18 38 54 71 27 11 46 33 97 86 2 64 42 40 58 90 80 100 17 84 9 43 26 4 20 15 3 68 13 89 63 77 16 39 53 92 99 49 7 41 14 31 69 91 34 35 12 47 72 79 93 5 82 74 83 66 96 59 36 60 85 50 19 45 8 48 25 10 30 57 67 81 22 88 52 51 21 78 95 87 28 73 76 70 24 75 6 62 23 55 56 37 32 65 94 29 44 61 101 98 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 11 1 -0.65 12 0.14 13 0.14 16 -0.29 17 -0.29 18 0.06 2 -0.57 20 0.66 47 0.15 48 0.15 54 0.5 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 15 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 19 hydrophobe 1 2 acceptor 3 1 2 20 anion 20 3 0 3 1 1 0 7 1 1