40490658 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 55 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 1 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 16 16 17 17 17 18 18 18 19 19 19 20 21 21 21 22 22 22 4 5 23 55 23 5 6 24 7 25 8 26 27 9 28 29 10 30 11 31 12 32 13 33 14 34 35 16 36 37 19 38 39 17 18 40 41 20 42 20 43 44 21 45 46 23 47 48 49 22 50 51 52 53 54 1 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 1 6 5 24 2 1 5 1 7 4 25 2 1 8 6 30 10 12 32 1 1 9 7 31 11 13 33 1 1 16 13 42 20 17 49 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 55 2.1229 -2.0066 -0.7959 2.9765 1.4867 3.8592 0.6387 4.4038 0.3603 3.8303 -0.8387 2.5686 -2.178 1.462 -3.4279 -2.8455 -3.9043 -1.9095 0.1757 -3.6158 -1.4835 0.0193 -0.8982 3.4561 1.0312 3.3894 4.7276 1.1337 -0.2777 5.3172 1.2355 4.3025 -0.8516 2.8261 2.1571 -2.8065 -2.0837 1.8394 1.2267 -3.9272 -3.7425 -2.7351 -4.9954 -3.5254 -1.4124 -1.5763 0.4034 -0.2332 -4.0793 -1.7813 -1.9935 0.5598 0.2999 0.3474 -2.7015 2.7659 -3.3943 -3.7284 1.7275 1.5558 1.1156 1.7016 -0.2443 0.4112 -1.4035 -0.1484 -1.4963 0.388 -2.3122 1.8639 -0.5108 1.3892 1.762 -2.4315 -0.0631 2.2166 2.0889 -3.2536 1.8858 0.9427 1.1118 1.7763 2.3713 2.2181 -0.2716 -0.1143 -2.3345 -1.0907 -1.9915 -0.5272 0.4187 1.4178 -3.3193 -1.8584 1.2761 2.9053 -1.5859 1.5082 2.069 2.3812 0.7299 -2.899 -1.4319 -0.7864 3.2592 1.6123 2.7192 2.403 1.0535 -3.9187 -0.2109 1.3486 -0.5442 -0.7085 -0.6421 0.3118 -1.8689 -0.0508 -2.5858 0.3044 -2.8106 1.1112 -2.3967 0.4308 1.2273 -1.3984 -0.1492 1.4049 1.2482 -0.3957 2.8012 2.9938 0.5796 -1.6652 0.1211 1.3017 0.4387 -2.5844 -1.5747 -0.6392 -2.9642 0.0021 -3.3569 2.0566 1.3951 -3.2959 -2.0612 0.2092 -0.5404 2.0084 1.3691 -1.519 -0.1842 -0.9137 0.6493 1.2502 2.2128 1.4314 0.2701 2.9615 3.5606 2.281 4.004 2.8563 0.8967 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0269D6A200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 11.5863 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.58 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10064457 181 18333734636608956348 10708813 3 18333453148684098559 11370993 70 18334290989661545857 12104220 1 18341040845122814120 12467345 10 18200591380567022377 12539773 59 17914876678629895487 12596599 1 18270109107224514798 13615921 28 18201709686966293901 21427221 339 17984986985819367388 23419403 2 16979003506974591769 35225 105 17616865227505274833 5282274 181 18041003972186615759 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 455.72 6.77 4.1 2.96 2.09 3.42 0.28 -1.79 -0.35 -0.22 -2.26 -1.73 -1.43 -1.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 869.525 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 278.8 Conformer RMSD 7 2009.12.11 1.6 Diverse Conformer ID List 6 2012.02.08 1 62 83 22 71 84 27 9 44 74 2 81 4 68 64 45 73 21 19 54 23 11 41 87 7 33 43 47 12 49 20 55 57 67 90 63 58 82 75 89 14 60 3 53 65 59 38 70 34 78 16 85 69 56 51 86 10 46 66 48 18 17 42 35 28 88 80 50 32 6 36 61 24 31 72 5 8 40 52 77 76 15 79 26 37 25 13 30 29 39 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.3 10 -0.29 11 -0.29 12 0.14 13 0.28 16 -0.29 17 0.14 19 0.06 2 -0.65 20 -0.29 23 0.66 24 0.1 25 0.1 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.05 42 0.15 49 0.15 5 -0.05 55 0.5 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 2 acceptor 1 22 hydrophobe 1 3 acceptor 3 2 3 23 anion 4 10 12 14 19 hydrophobe 5 15 17 18 20 21 hydrophobe 23 2 2 0 3 3 0 0 1 1