5316080 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 8 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 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 4 5 20 53 20 5 6 22 7 23 8 24 25 11 26 27 9 28 29 10 30 31 12 32 33 13 34 14 35 36 15 37 17 38 39 16 40 41 18 42 43 20 44 45 19 46 47 21 48 49 50 51 52 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 4 1 5 6 22 1 1 5 1 7 4 23 2 1 11 7 34 13 15 37 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 -3.4821 4.3519 4.2386 -3.8981 -3.4044 -2.9913 -2.0269 -2.9554 -2.0828 -0.6201 -1.5635 0.111 -0.8777 1.549 -0.4815 0.9237 2.2858 1.3218 2.7396 3.7062 3.1563 -4.9508 -4.1282 -1.9846 -3.364 -1.2917 -1.9855 -3.9777 -2.6295 -2.4952 -2.1251 -0.5514 -0.0801 -1.8068 -0.4278 0.1171 -0.5733 1.5375 2.0995 -1.2049 -0.5195 1.6509 0.9841 2.3217 1.7506 1.2591 0.6129 2.7977 3.4478 3.1415 2.4857 4.1718 5.2772 1.3566 -1.4481 -1.2053 -0.0109 0.7558 -0.9743 0.5674 -2.3577 -3.3576 -2.9169 1.6158 -2.658 2.7162 -2.1625 3.0476 2.5525 -1.9983 2.8685 2.3825 -1.5038 2.7304 -0.2384 1.0404 -0.5603 -1.0841 0.4772 -0.3911 -2.7555 -2.285 -3.5119 -4.3263 -2.0272 -3.7043 1.4562 -1.9114 -3.5837 3.4087 -1.205 -2.8683 2.6605 4.1387 3.0088 1.4679 -2.9634 -1.2787 3.9507 2.3928 1.2965 2.837 3.8134 2.2661 2.3721 -1.1376 0.5125 -2.1534 0.1008 0.4058 -0.7866 1.1087 -1.2964 0.4548 1.2196 1.3427 -2.2785 0.0212 -1.9358 0.2087 -0.5261 -0.1693 -1.1218 1.2757 1.5781 -0.959 2.9982 0.4915 -1.5384 1.2096 2.1352 -0.4911 -1.8284 0.4142 -0.5875 2.2239 0.7076 1.9792 1.8849 -3.3257 -0.5691 -0.5669 -2.7159 0.7444 0.8431 0.1981 -0.4146 -0.8532 -0.3267 -1.6395 -1.7516 1.4423 1.9641 1.4402 0.8756 3.1575 3.7283 3.1936 -2.0543 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00511DF000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 10.3461 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.505 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12100795 323 17979624960048346744 12788726 201 16689343219977600516 13402501 40 18411415137907340920 13615921 28 17703249358942037144 14123250 116 17331686738881010436 14932702 115 18192458357918905332 17974551 9 17989219130877091081 20531524 4 18336812118521695288 21141583 151 18196094330859905662 238918 7 18126551552264552272 3524813 1 18334018250579788855 5283178 26 18339653256346335019 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 414.56 7.24 5.35 2.35 2.39 0.44 -0.21 1.48 -1.29 1.64 -0.45 2 -1.28 4.59 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 782.365 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 256.4 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 14 24 35 53 76 67 27 34 4 2 77 40 28 9 36 45 70 13 68 22 64 18 26 29 25 16 51 52 17 10 72 38 54 20 6 5 7 31 42 78 75 23 15 39 44 73 30 43 21 60 3 47 12 19 37 56 8 11 49 41 59 46 32 50 61 71 74 57 48 66 69 65 58 33 63 55 62 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.3 11 -0.29 13 -0.29 15 0.14 17 0.06 2 -0.65 20 0.66 22 0.1 23 0.1 3 -0.57 34 0.15 37 0.15 4 -0.05 5 -0.05 53 0.5 6 0.09 7 0.23 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 6 1 1 acceptor 1 2 acceptor 1 21 hydrophobe 1 3 acceptor 3 2 3 20 anion 5 13 15 16 18 19 hydrophobe 21 2 2 0 1 1 0 0 1 1