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-0.8706 -2.9837 -2.7807 0.5888 0.5159 1.4626 1.6359 -1.2306 -4.0587 -2.6342 -2.6254 -1.888 2.3535 1.3306 -1.6924 2.1406 1.9695 3.0224 0.5313 3.4212 2.4022 -3.0942 -3.2393 -0.6303 -2.2144 -1.9562 -1.1185 -1.2862 1.2036 1.1202 2.3178 2.7968 1.9047 3.0644 5.5637 -0.5755 0.6476 0.8652 -2.9211 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050B04700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 99.6485 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 106.737 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10258939 38 18124599936274613487 10290309 65 18200326531340370383 10305334 12 17896584249544165218 10985338 1 17703795799263219870 12660671 118 18120352303511462891 13540713 4 18337971042611937871 13636023 20 17203600519009077861 14705955 166 17753896317908248865 15082195 135 17917153792790951852 19053607 189 18272081712631770273 21033648 144 17917159415293922479 21033648 29 18334585663489319671 244849 19 18264793045761231995 3388396 114 17632576050597938793 376196 1 18267294507527704630 4144715 1 17607247855448802024 508180 173 17907598929461274539 6697151 62 18127415536017665614 9896288 288 17604990497942116379 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 829.78 18.9 7.04 3.85 11.53 2.68 2.34 -27.8 -5.07 -7.33 -0.91 -1.07 6.44 6.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1779.671 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 464 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 72 88 99 34 40 45 97 89 52 83 60 66 23 91 25 94 96 56 69 71 62 73 84 44 64 51 59 43 55 38 29 86 81 76 78 50 10 79 92 35 82 5 74 87 36 67 98 54 65 20 48 7 12 75 85 19 93 68 47 90 57 22 61 9 21 58 2 30 6 18 46 53 77 95 80 70 33 26 31 49 41 28 11 39 14 24 27 37 17 63 3 16 4 13 32 8 15 42 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 47 1 -0.57 10 -0.66 11 0.14 12 0.06 13 -0.03 15 0.57 17 -0.11 18 -0.2 2 -0.65 20 -0.18 21 -0.18 22 -0.2 23 0.18 24 -0.11 25 0.1 26 -0.14 27 0.18 28 -0.14 29 0.1 3 -0.57 30 0.06 31 0.14 32 0.14 33 0.06 34 -0.14 35 0.42 36 0.66 37 -0.12 38 -0.12 39 0.66 4 -0.65 40 0.14 41 0.77 42 0.14 48 0.37 5 -0.57 52 0.15 56 0.27 59 0.15 6 -0.57 63 0.4 7 -0.54 73 0.15 79 0.5 8 0.03 83 0.5 9 -0.6 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 21 1 1 acceptor 1 10 acceptor 1 10 donor 1 19 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 43 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 cation 1 8 donor 1 9 cation 1 9 donor 3 2 3 36 anion 3 4 5 39 anion 5 10 35 37 38 41 rings 5 7 11 12 13 15 rings 5 8 18 20 21 22 rings 5 9 25 26 28 29 rings 43 2 2 0 3 3 0 0 1 84