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-0.4091 0.5568 0.7061 -0.5604 -1.8713 -2.6751 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0419886200000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 157.3713 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.089 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 18342738525214058141 10411042 1 17902791857174731914 10677351 14 18335136458933298063 11181472 205 18269846332446077817 11672396 167 18266729209066845519 12089408 11 18272655670812750005 1361 4 18411134749600112707 13782708 43 17896318026344741619 13835254 42 18114461137670186908 15183329 4 17632297856912711057 15276724 80 18337108973529191541 15684393 108 18411691115489852871 1577012 14 18342737399848373457 19841028 212 18270683048115700074 20105231 36 16056886862075674213 21033648 29 17458910461629513008 21781055 127 16844739616233818115 21792938 703 17895481436031193187 23522609 53 18129118778798563641 255183 451 18053671279339027806 2747138 104 16877957001519620817 4073 2 18187651357079353914 4149490 64 18186240624116990010 4197921 191 18412822499995890319 4760202 70 18337947991875680695 6057620 51 18411699924066960145 68570916 9 18413668007416101663 9831232 110 18195244408224364391 9962374 69 18335699382811583954 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 768.93 35.25 4.67 1.43 58.53 3.06 0.24 -1.2 -8.95 -9.93 0.25 1.5 0.55 -6.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1639.667 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 425.7 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 4 70 21 24 66 62 57 51 27 68 59 48 50 25 64 35 56 38 69 72 61 52 26 33 3 19 54 31 34 39 49 63 43 8 23 45 32 30 44 67 65 22 46 53 58 29 28 6 17 7 20 47 60 1 11 36 13 18 16 42 5 10 12 37 71 41 9 2 55 15 14 40 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 46 1 -0.56 10 -0.62 11 0.37 14 0.27 15 0.27 16 0.41 17 -0.14 18 0.72 19 0.41 2 -0.36 20 -0.15 21 -0.15 23 0.37 24 0.37 25 0.31 26 0.28 27 0.28 28 0.08 29 -0.15 3 -0.36 30 -0.15 31 0.08 32 -0.15 33 0.08 34 0.08 35 0.42 36 0.28 37 0.28 38 0.28 39 -0.29 4 -0.36 40 -0.3 5 -0.36 52 0.4 53 0.15 54 0.15 6 -0.81 63 0.15 64 0.15 65 0.15 7 -0.87 77 0.15 78 0.15 79 0.15 8 -0.84 9 -0.62 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 13.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 14 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 40 hydrophobe 1 5 acceptor 1 6 cation 1 7 donor 4 7 9 10 18 cation 6 1 8 23 24 26 27 rings 6 17 20 21 28 29 31 rings 6 22 25 30 32 33 34 rings 6 6 11 12 13 14 15 rings 6 9 10 18 19 22 25 rings 40 0 0 0 0 0 0 0 1 4