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0.7962 -0.9571 -0.8422 -1.2952 -1.9102 2.1552 1.3429 -1.3732 -0.3957 1.939 2.7003 0.9323 -0.3328 -1.1028 -1.701 -2.3507 1.9335 1.0175 2.6336 2.3977 -2.3924 1.8755 -1.0507 -1.7592 -2.3965 -2.7832 0.6812 0.0038 1.2111 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041E29CC00000004 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 143.0035 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 76.302 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18412823590780323222 10533779 47 14996273718592838800 11061554 47 17894627020606243429 11607047 141 16878777198560069818 11607047 191 17748826319680533498 12838862 33 18202280321607900698 14251920 17 18335420171835843765 14359421 15 11743849036575797740 15247644 1 11599999964837430893 15274700 259 18413388723110010580 15343295 29 18342174463555151820 155225 1 18408322190023370236 15890870 6 18413390947465252498 16087824 20 18411138044182913560 19315958 150 16732978705073288106 20105231 36 11383822785072261005 21895431 317 12391248072054764284 23399689 5 18333734624568703652 306946 40 18040152903664561837 335352 9 17988926700145065978 3991529 128 18186803586443694053 44389302 135 12251903694068177929 4516262 110 18413673505022135470 54039377 194 9799695887819626466 57303763 39 18059571439612819911 57828716 8 13254804513489976116 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 790.4 52.73 3.2 1.57 3 2.61 -0.17 -61.65 17.35 4.17 1.39 -1.51 -0.26 0.46 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1672.923 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 437.7 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 4 42 9 35 50 41 49 31 29 56 45 60 37 22 52 47 61 46 30 48 1 32 44 40 57 8 25 51 55 26 34 43 14 19 54 33 58 53 18 21 24 5 28 27 59 39 20 16 7 12 13 17 10 2 38 6 3 36 23 11 15 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 42 1 -0.36 10 -0.62 13 0.27 16 0.27 18 0.28 19 0.37 2 -0.36 20 0.37 21 0.3 22 0.3 23 0.41 25 0.08 26 0.69 27 0.31 28 0.08 29 -0.15 3 -0.57 30 -0.15 31 0.47 32 0.12 33 -0.15 34 -0.15 35 0.28 36 -0.15 37 -0.15 38 0.08 39 0.28 4 -0.36 5 -0.9 53 0.36 6 -0.84 66 0.15 67 0.15 68 0.37 69 0.15 7 -0.66 70 0.15 71 0.15 75 0.15 76 0.15 8 -0.62 9 -0.55 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 14.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 15 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 9 donor 3 39 40 41 hydrophobe 3 6 8 23 cation 3 8 10 31 cation 6 24 25 27 28 29 30 rings 6 32 33 34 36 37 38 rings 6 5 11 12 13 15 16 rings 6 6 7 19 20 21 22 rings 6 8 10 23 24 27 31 rings 41 1 0 1 0 0 0 0 1 2