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0.0341 1.7239 0.9074 -0.2923 -0.4083 0.5443 0.4459 -0.3962 0.4476 -1.5745 -0.7769 0.112 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005095D600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 107.3658 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.153 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10168742 298 16660650631786811186 12013929 2 17967811669775747401 12559415 86 17967816020430191725 12559415 90 17988925578563386425 14251920 17 8862942767106063136 15219723 13 18413109450454802475 15247644 1 18411981403892571471 21026386 10 17629210313907645638 21102433 48 18131348622327552638 3092352 35 18272370906766199223 44389302 135 18131631205843552023 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 867.31 87.8 3.24 1.57 20.78 0.2 -0.07 51.27 -7.35 -13.42 -0.43 0.49 0.83 -1.76 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1783.526 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 500.1 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 30 28 54 55 56 67 45 71 35 23 57 7 53 70 42 38 63 15 6 11 31 9 74 37 40 2 59 72 27 3 18 4 46 69 64 48 14 43 75 44 73 60 19 26 34 65 22 51 29 68 10 47 21 25 36 24 50 61 8 5 62 49 52 32 58 76 33 12 17 13 39 16 41 66 20 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 50 1 -0.56 10 -0.29 11 0.56 15 -0.28 17 0.28 19 0.14 2 -0.68 20 -0.15 21 0.42 22 -0.28 25 -0.29 26 -0.29 27 0.14 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.14 32 -0.14 33 0.14 34 -0.15 35 0.14 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 0.42 40 -0.14 41 -0.15 42 -0.15 43 0.14 49 0.15 5 0.14 6 -0.28 60 0.4 67 0.15 75 0.15 76 0.15 80 0.15 81 0.4 82 0.15 83 0.15 87 0.15 9 0.28 91 0.15 92 0.15 93 0.15 94 0.15 95 0.15 96 0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 1 acceptor 1 19 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 33 hydrophobe 1 35 hydrophobe 1 43 hydrophobe 3 16 23 24 hydrophobe 3 5 13 14 hydrophobe 5 1 4 6 10 11 rings 6 16 17 18 21 22 25 rings 6 4 5 6 7 8 9 rings 43 5 5 0 8 8 0 0 1 1