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12104220 1 18261953046688078832 12156800 1 17687224939013579843 12422481 6 17702962356411215190 12788726 201 18120911967936352313 133893 2 16612734154342596637 13642711 20 17543090312480355724 13911987 19 17827074323418350732 13965767 371 17202504241592402491 14840074 17 17772198753883215221 14856354 85 18340488988996350998 14955137 171 17482587416907636477 15324884 4 17699046978999633757 15775530 1 17698468553757033005 1813 80 18127703827048867669 20600515 1 18267892548044845665 22121540 332 15293800172492006732 23419403 2 17464807257651071597 23598288 3 18268422448129770272 244849 19 17682377493806802495 3380486 77 17843671403788229695 35225 105 18050571742256949075 376196 1 17194295107707532728 392239 28 18118687866577847008 394222 165 17407950455128069423 469060 322 18056741338123550106 484985 159 17896592903814083162 513202 73 18271817778675477766 9862522 239 17632006456033866766 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 661.38 7.89 4.78 3.63 7.56 9.22 -3.77 -6.09 4.86 -1.62 0.52 -1.12 -3.47 -0.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1421.951 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 364.8 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 16 9 5 14 12 15 3 11 7 4 13 8 10 6 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 35 1 -0.18 12 0.12 13 0.14 14 -0.14 18 -0.14 19 0.57 2 -0.56 20 0.57 21 0.34 22 -0.15 23 -0.15 24 0.18 25 0.06 26 -0.14 27 0.08 28 -0.15 29 0.66 3 -0.57 30 0.08 31 -0.15 32 -0.15 33 0.28 34 0.28 4 -0.36 5 -0.65 51 0.15 52 0.15 55 0.15 56 0.15 57 0.15 58 0.5 6 -0.57 7 -0.36 8 -0.48 9 0.3 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 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 5 6 29 anion 4 10 15 16 17 hydrophobe 6 12 14 18 22 23 24 rings 6 26 27 28 30 31 32 rings 6 8 9 11 12 13 14 rings 7 2 8 12 18 19 20 21 rings 34 3 3 0 0 0 0 0 1 2