17998037 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 8 8 8 8 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 2 3 3 4 5 5 5 5 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 16 17 17 18 18 19 19 20 20 21 21 22 15 16 16 23 51 23 6 8 24 25 7 26 27 9 30 31 10 28 29 13 14 32 11 33 34 12 35 36 15 37 38 39 40 41 42 43 44 45 46 17 18 19 20 23 21 47 22 48 22 49 50 1 1 2 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 2 2 1 1 1 1 1 2 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 2.3743 4.3007 1.184 2.1912 -4.263 -5.2126 -6.5768 -2.8886 -7.5975 -1.9517 -0.537 0.3907 -8.9311 -7.8315 1.7955 3.6366 4.1258 3.4612 5.2741 3.9449 5.7577 5.0933 2.2599 -4.1512 -4.6949 -5.3149 -4.7763 -2.4467 -2.996 -6.4405 -6.983 -7.1867 -2.3799 -1.8889 -0.1119 -0.5953 0.4481 -0.0288 -9.404 -9.6256 -8.7827 -8.0971 -8.65 -6.9517 1.7537 2.4132 5.8003 3.4405 6.6517 5.4705 0.3788 -1.4739 -2.0628 1.7372 0.6532 -0.7671 0.2652 0.2455 -0.7277 1.2156 -1.7826 -1.7403 -2.8178 1.2217 0.8497 -2.7358 -1.2669 0.0826 1.2372 0.1823 2.4914 1.4365 2.591 1.1661 -0.5721 -1.77 0.0347 1.2681 0.268 -0.9 0.5039 -0.7741 2.2324 -2.7789 -1.6426 -0.7482 -1.8561 -2.689 -3.811 0.2342 1.9437 1.4988 -0.2068 1.4458 1.0557 -2.8725 -3.5312 -0.7099 3.4007 1.5141 3.5675 1.6812 0.2272 -0.8871 -0.4911 -2.2166 0.6097 -0.0034 0.6927 -0.0628 0.0695 0.5298 -0.0565 0.5146 0.818 -1.3983 -0.0726 -0.2415 0.1385 -0.2749 0.9241 0.0975 1.2966 0.8832 -1.0966 1.6832 0.506 -1.0684 0.0743 0.0636 -1.1405 1.7505 0.6708 0.1099 0.3635 1.6162 0.1342 -1.1458 1.6023 0.319 0.7926 0.3757 1.8669 -1.5119 -1.8178 -2.0146 -1.1597 0.3603 1.2537 -0.2198 1.9084 1.1725 -1.0488 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0112A0D500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 44.8649 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.504 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17834959668520466098 10673678 19 18272092678210342587 12592606 108 8142082058206418185 12633257 1 16443343242823054826 14123256 34 9367351453141973433 14429380 56 18337380570845122655 14598715 104 17459178613643753557 15183329 4 18411707573883723353 15419008 145 18115577137376198912 17134984 74 13183018523169358933 17810953 82 18408326609386280374 20157964 124 18343022177180207063 20715895 44 18410574011074418066 21033648 29 18040438827510356082 21298829 104 18412261757455290009 21774942 28 17775010042165411017 3472631 163 18060420252495652015 445580 126 18412819183785123355 5385378 56 18261107448319427331 57676310 108 10562894182308174466 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 449.85 22.3 3.03 1.19 54.53 0.97 -0.38 -15.49 3.47 -3.69 0.27 -0.22 -0.36 1.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 896.067 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 266.3 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 51 54 86 48 100 17 73 71 7 35 60 99 112 10 18 24 101 116 30 15 72 50 34 42 33 91 45 94 82 69 11 90 105 26 39 23 61 77 4 70 19 22 93 21 92 32 111 114 2 59 37 76 102 52 66 36 108 55 103 117 49 25 84 58 6 81 47 9 107 14 96 8 83 74 46 31 79 109 53 113 5 75 98 27 20 78 110 43 12 68 63 40 97 115 29 89 41 56 80 104 64 65 57 28 3 67 13 87 106 16 95 85 88 38 62 44 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.43 15 0.28 16 0.63 17 0.09 18 0.09 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.63 3 -0.65 4 -0.57 47 0.15 48 0.15 49 0.15 50 0.15 51 0.5 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 3 4 23 anion 3 9 13 14 hydrophobe 6 17 18 19 20 21 22 rings 23 0 0 0 0 0 0 0 1 1