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18260271871212570115 58260988 521 17538853885356679808 6004065 56 18270100397331538247 613672 6 18341611469333844007 6371380 46 18115859729867196133 6669772 16 17836943552689968476 6673363 416 18267884826579273396 6679774 75 17756972773720014888 81228 2 18054230925254491437 9658208 31 17407977487304259024 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 666.26 9.69 5.7 2.26 4.34 8.82 0.9 -11.63 -2.47 -4.25 -1.76 0.1 -1.27 2.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1493.351 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 349.9 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 3 7 26 22 23 28 19 2 5 17 25 24 27 1 4 6 20 8 21 15 10 12 13 18 9 11 14 16 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 48 1 -0.53 10 -0.14 11 0.05 12 0.05 13 0.62 14 0.62 15 0.03 16 0.03 17 0.12 18 0.12 19 -0.15 2 -0.53 20 -0.15 21 -0.14 22 -0.15 23 -0.15 24 0.3 25 0.3 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.14 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.48 50 0.15 51 0.15 52 0.15 53 0.15 54 0.45 55 0.45 6 -0.48 7 0.42 8 -0.12 9 -0.12 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 1 donor 1 2 donor 1 3 acceptor 1 4 acceptor 6 10 19 20 21 28 29 rings 6 15 17 22 26 30 32 rings 6 16 18 23 27 31 33 rings 6 5 8 11 13 15 17 rings 6 6 9 12 14 16 18 rings 34 0 0 0 0 0 0 0 1 6