5282817 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 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 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 16 16 17 17 18 18 19 19 20 15 50 15 4 5 21 22 6 23 24 7 25 26 8 27 28 13 29 30 15 31 32 10 11 33 34 12 35 36 14 37 38 16 39 40 17 41 42 43 44 18 45 19 46 20 47 20 48 49 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 2 1 1 1 1 2 1 1 1 1 1 2 1 1 13 7 41 17 19 46 1 1 16 12 45 18 20 47 1 1 19 17 48 20 49 18 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 3.7874 2.3387 4.7396 4.7093 3.3717 4.0346 2.4838 4.0691 -5.9474 -4.5861 -6.8053 -3.7055 1.1762 -8.1299 3.3056 -2.3987 0.042 -1.2639 -0.0424 -1.179 5.2821 5.3226 4.2481 5.7494 2.8379 3.5417 2.9927 4.5288 3.014 2.3435 5.1098 3.6244 -6.4936 -5.7883 -4.0622 -4.7447 -6.2443 -7.0033 -3.5803 -4.24 1.1652 -7.9675 -8.7358 -8.6991 -2.3884 -0.8593 -0.3627 0.8524 -2.0749 3.2743 3.4559 1.7377 -1.7814 -0.2957 -2.4619 0.6338 -2.3951 2.1143 0.1687 0.8441 0.1536 0.7969 -3.1141 -0.5742 2.392 1.5174 -2.5111 0.9151 -1.0976 -0.4984 -1.9 -2.316 -0.1803 0.0344 -2.024 -3.5148 0.3243 0.5086 -2.8813 -1.3645 2.4305 2.7162 0.6818 -0.8637 0.3544 1.888 -0.3246 1.1848 -0.2342 1.2948 -4.1847 -1.6211 -0.1036 -0.5514 2.5881 -3.1091 1.5135 -0.4894 -1.1067 3.6261 -1.3434 -1.0258 0.3422 -0.032 0.4744 0.9834 -0.7726 0.616 0.2594 0.0605 -1.0084 1.3145 -0.6004 -0.8389 -0.6558 1.1426 -0.2144 0.7566 0.0782 0.464 1.2882 -0.4181 -1.0184 -0.1538 1.3269 0.7357 1.1242 1.9548 -1.6025 -1.1082 0.4833 1.4152 1.0605 0.5948 -0.77 -0.239 -1.8204 -1.324 1.6599 2.1348 -0.7868 -0.5635 -0.0582 -1.7734 1.3289 -0.11 0.6524 0.0103 0.5326 -2.1619 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00509C0100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 12.4446 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.43 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11724838 91 18272644628304041514 11828042 200 17401206072184235191 13422730 153 18270666619901878501 13533116 47 18342175570248719240 14251764 38 18336557044440038289 15003188 100 18411702062791790502 15003188 8 18337665434345821000 15119646 104 18343023268755937273 19377110 9 17845947247287585243 20157964 124 18335421287599153157 21315763 129 18264767658272114729 328310 1195 18115014191807285893 4098825 35 18336821984837410901 4325135 7 18131064901436308663 474 4 18411141316320037978 5312544 6 18411703218074241320 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 399.85 16.7 3.62 1.16 34.27 0.15 -0.05 -1.79 -3.26 -6.48 -1.05 0.18 -0.54 -1.59 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 749.095 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 247.6 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 39 45 40 78 80 31 57 54 99 55 98 101 20 97 102 16 89 64 62 18 44 95 5 14 53 109 41 61 79 66 85 23 63 67 87 71 81 72 19 30 11 60 84 9 56 8 34 33 68 104 12 52 27 49 47 59 88 28 22 77 76 21 10 42 82 7 46 29 2 32 74 43 65 26 83 48 51 107 75 6 100 69 38 108 35 96 111 110 25 92 17 24 94 106 91 37 86 36 70 50 73 90 15 3 13 4 103 105 93 58 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.65 12 0.14 13 -0.29 15 0.66 16 -0.29 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 41 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 50 0.5 7 0.14 8 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 13 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 14 hydrophobe 1 2 acceptor 3 1 2 15 anion 5 9 10 11 12 16 hydrophobe 20 0 0 0 3 3 0 0 1 1