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Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17385442115797613505 10050765 1 18054501684355850784 10076449 9 17346599686341395793 10165383 225 18409445878412244295 10369192 42 18413103944970945909 10391435 84 13398334798868307854 106641 1 12179848307879991574 11135609 127 18271522122402706832 11135609 99 9006473036856258057 11315181 36 17346603009997437778 12236239 1 18187364376919868506 12643181 29 12679172830569442637 12838862 33 18341036467590991360 13248334 5 18050005493791062043 13540713 4 17271993548287682674 13540713 5 17272024068304182522 14118638 360 16199879370874144166 14123256 10 17561081401711224056 14178184 131 8357954681461332849 14251764 46 18408040710820004139 14428016 86 18409451371142704718 15461852 350 18202282545842050543 155225 1 18408322164839330341 15690457 1 10375871870706034556 15840311 113 17894353293945265252 15849732 13 18113900476543034390 16989713 51 17630600335883177743 1818759 1 11095884886453524573 18643901 69 12463575080014562977 19301679 30 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Shape TK OpenEye Scientific Software 2019.06.18 519.24 30.57 1.94 0.84 11.9 0.4 -0.01 -17.41 4.76 -0.69 0.17 -0.13 -0.1 -1.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1131.547 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 281.4 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 2 6 5 4 7 3 8 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 38 1 -0.57 10 -0.3 11 -0.15 12 0.02 13 -0.14 14 -0.15 15 -0.15 16 -0.02 17 -0.15 18 -0.15 19 -0.15 2 -0.66 20 -0.07 21 0.07 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 0.05 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.3 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 0.26 6 -0.24 7 0.3 8 0.71 9 0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 1 acceptor 1 3 cation 5 3 6 10 11 12 rings 6 13 14 15 17 18 19 rings 6 2 3 4 5 6 8 rings 6 21 22 23 24 25 26 rings 26 0 0 0 0 0 0 0 1 1