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7925639916422230141 437795 51 18201715176330384368 44317340 157 18060133229196518606 474113 269 13407061592725394592 5109719 28 18335989752844789192 57303763 176 11675692505471682583 57634706 280 18335696178981674618 59682541 35 18411138061066766713 6081469 158 11602537633152088055 6394761 36 8214146261149267141 9663363 56 18334292077369446437 9962374 69 18201147867559709445 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 637.54 34.5 2.65 1.37 40.63 0.9 0.03 0.33 -8.84 -3.94 0.07 -1.94 -0.07 3.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1326.265 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 365.1 Conformer RMSD 7 2010.05.05 1 Diverse Conformer ID List 6 2012.02.08 2 67 90 25 64 85 52 77 57 62 42 29 20 38 49 26 76 30 60 79 83 63 16 13 39 70 35 47 3 81 12 66 56 32 69 37 87 8 75 88 84 53 48 11 74 61 65 1 41 27 73 6 86 15 89 71 18 40 31 82 46 22 19 23 92 54 9 59 50 43 80 17 24 4 55 58 7 44 45 34 10 91 5 36 21 51 68 28 72 33 14 78 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 40 1 1.45 10 0.06 13 0.36 14 0.36 15 0.57 16 -0.01 17 -0.15 18 -0.15 19 0.44 2 -0.08 20 -0.15 21 -0.15 22 -0.14 23 0.14 24 0.17 25 -0.11 26 0.05 27 -0.15 28 -0.15 29 -0.15 3 -0.33 30 -0.15 31 0.1 32 0.23 4 -0.65 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.65 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.57 7 -0.85 8 -0.49 9 -0.57 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 32 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 5 2 9 19 24 25 rings 6 16 17 18 20 21 22 rings 6 26 27 28 29 30 31 rings 6 7 10 11 12 13 14 rings 32 0 0 0 0 0 0 0 1 3