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1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14 2 19 22 44 1 1 16 2 18 23 45 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 -1.1976 0.629 6.3821 2.8098 -1.1917 -1.6769 -1.6236 -4.843 -5.7132 2.2646 -1.8194 4.6545 3.3546 0.6808 1.4678 1.2484 5.1715 0.8934 2.0317 5.71 4.412 0.3304 0.986 1.2572 0.0518 -1.1526 0.4405 -0.1732 -0.2239 1.9731 -3.2439 -0.4469 -3.9322 1.7501 -3.7678 0.54 -4.4843 -4.2993 -2.4484 -1.7696 -5.0317 3.0475 3.5824 -0.0963 2.3327 5.3686 4.452 5.3581 6.651 5.9324 3.9569 5.3619 3.7972 0.8516 0.6413 1.6557 -0.4203 0.2785 6.6563 2.9195 -1.2924 -3.3838 -3.6811 -4.9996 -3.5306 2.5191 -2.703 -4.1534 0.4374 -4.0993 -5.5532 -4.6849 -3.2348 -3.1648 -2.3747 -2.8185 -2.7628 -1.7424 -1.0423 -5.3151 0.051 0.6234 -0.4048 -1.6873 2.2984 0.4235 4.983 -1.1694 -2.9782 -1.763 -1.8787 -1.9957 -2.6897 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1.4042 -0.7865 -0.2329 0.2013 -1.0325 -1.4929 0.7289 -0.8105 0.3881 0.472 -0.9562 0.6705 -4.3277 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042CA38900000004 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 133.6179 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 81.294 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12156800 1 15537202429135396543 13642711 20 17616282576394604429 14114206 34 18041555833172411701 23419403 2 17678469777562413666 24941158 1 18047749588214520719 27425 322 17543074480951587196 3493558 16 14303015603260085335 469060 322 18272656705889163118 46939830 39 18058436759484120063 57527293 21 17986413113205647618 59444896 2 17486232276910829110 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 788.71 9.31 6.77 4.57 2.37 15.33 -0.18 -12.7 -3.16 -2.24 0.22 -5.42 -4.07 -0.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1637.07 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 448.5 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 4 30 10 28 9 17 32 31 8 22 23 1 14 37 15 36 3 34 5 27 24 11 16 25 19 29 18 7 20 26 2 12 35 13 33 21 6 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 44 1 -0.18 10 -0.48 11 -0.73 13 0.3 14 0.34 15 0.12 16 0.57 17 0.28 18 -0.14 19 0.57 2 -0.56 22 0.06 23 -0.14 24 -0.15 25 -0.15 26 0.57 27 -0.15 28 0.18 29 0.08 3 -0.68 30 -0.15 31 0.3 32 0.08 34 -0.15 36 -0.15 38 0.06 39 0.28 4 -0.57 40 0.28 41 0.66 5 -0.36 56 0.15 57 0.15 58 0.15 59 0.4 6 -0.57 60 0.15 61 0.37 66 0.15 69 0.15 7 -0.36 8 -0.65 80 0.5 9 -0.57 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 15.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 16 1 11 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 12 20 21 hydrophobe 3 8 9 41 anion 4 33 35 37 38 hydrophobe 6 15 18 24 25 27 28 rings 6 23 29 30 32 34 36 rings 7 2 10 14 15 16 18 19 rings 41 2 2 0 0 0 0 0 1 4