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18200039422194892001 255183 313 18127424362749666219 3178227 256 18263944167877896745 3380486 145 18338530655095818683 376196 1 17108471580760429341 4280585 95 18339915017360288975 469060 322 18341901809165283954 550186 72 18409729591051702652 6036956 94 18188221926943874124 6700243 42 17986421986433827070 9981440 41 17688588264886443729 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 639.3 12.05 7.37 1.32 22.99 11.89 0.37 -11.16 0.57 -8.37 -3.04 -0.71 -0.92 -1.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1395.413 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 352.7 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 25 13 23 15 20 17 12 22 3 24 14 16 5 6 21 10 19 2 4 18 9 11 7 8 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 39 1 -0.19 10 0.21 11 -0.16 12 0.3 13 -0.33 14 0.48 16 0.41 17 -0.15 18 0.28 19 0.57 2 -0.68 20 -0.15 21 0.26 22 -0.14 23 -0.15 24 0.06 25 -0.15 26 0.08 27 -0.15 28 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.19 33 0.28 4 -0.36 45 0.15 49 0.15 5 -0.69 52 0.15 53 0.4 54 0.15 55 0.15 59 0.15 6 -0.66 60 0.15 7 0.05 8 0.16 9 0.21 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 2 acceptor 1 2 donor 1 29 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 cation 4 5 8 9 10 rings 5 7 11 13 15 17 rings 6 15 17 20 23 25 26 rings 6 22 27 28 30 31 32 rings 6 6 8 11 12 13 14 rings 33 1 1 0 0 0 0 0 1 1