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2.3165 0.8853 1.7222 -0.9062 -2.3245 -1.7728 -0.5124 0.459 1.213 -1.2629 -0.5052 0.4379 0.9695 2.3888 1.6631 -1.0257 -2.4471 -1.7227 -0.6266 0.565 0.8788 -0.9399 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006D7B600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 120.2027 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.05 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12013929 2 11024104360961245572 12013929 94 18260546711070371269 12559415 90 12035445034857341687 14251920 1 18410856559639789576 15061470 23 16660359251386407724 15274700 256 17917993876807087705 15343295 29 11959731561221440537 16728433 110 10881407530939497630 21057603 130 17312820503409687703 23581129 1 18409448085250006776 24893992 56 17822007611425106952 3092352 35 18410855460128161804 3991529 128 18201999927976562958 57303763 39 18271522087763426263 59584819 82 18114465670369406251 9663363 56 12468356851414234086 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 882.02 102.74 1.67 1.61 3.42 0.24 -0.24 14.9 5.3 3.01 -0.05 -1.97 -0.13 0.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1823.969 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 506.3 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 26 42 79 6 4 96 20 3 43 61 64 23 13 50 39 48 46 47 8 19 63 72 35 40 11 45 60 92 7 76 89 25 2 22 32 82 85 84 15 88 51 30 58 31 21 78 34 66 87 75 49 97 24 12 37 57 33 56 94 10 69 71 67 81 28 86 14 54 74 17 59 55 90 93 27 95 9 29 5 41 53 77 16 36 70 44 52 80 83 18 65 62 91 68 73 38 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 54 1 -0.3 10 0.09 100 0.15 11 0.09 12 0.09 15 0.28 16 0.28 17 0.09 18 0.09 19 -0.19 2 -0.3 20 -0.19 25 -0.15 26 -0.15 27 -0.14 28 -0.14 29 0.14 3 -0.68 30 0.14 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.14 38 -0.14 39 0.14 4 -0.68 40 0.14 41 -0.15 42 -0.15 43 -0.15 44 -0.15 5 0.09 6 0.09 61 0.15 62 0.15 7 -0.04 75 0.4 76 0.4 77 0.15 78 0.15 8 -0.04 85 0.15 86 0.15 87 0.15 88 0.15 89 0.15 9 0.09 90 0.15 97 0.15 98 0.15 99 0.15 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 14 1 1 acceptor 1 2 acceptor 1 29 hydrophobe 1 3 acceptor 1 3 donor 1 30 hydrophobe 1 39 hydrophobe 1 4 acceptor 1 4 donor 1 40 hydrophobe 3 10 23 24 hydrophobe 3 9 21 22 hydrophobe 7 1 5 7 9 11 13 15 rings 7 2 6 8 10 12 14 16 rings 44 6 6 0 9 9 0 0 1 1