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2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 91.577 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1100329 8 17832133927577848586 11578080 2 17417546712904535610 12107698 1 18341324591393483871 12156800 1 18194991623945195844 12293681 4 18264205983771389402 12422481 6 18130802182138499554 12633257 1 17901096739864965282 12788726 201 18190476019662536957 13140716 1 17903356253624536658 13583140 156 17326607506336166222 13965767 371 17630898298542140642 14725015 67 18338793524590474081 15064986 266 18408605843651001098 15238133 3 18261964053940119990 15276724 80 18127692850125795712 15968369 153 18202005460759798321 16114785 44 17770748447297784360 20764821 26 18262255394868309201 21033648 144 17629751529632027138 21033648 29 18044072756395090530 21133410 62 17898558780183231885 21860390 5 17908434888905364511 3052486 1 18335426742228666208 469060 322 17749387023571417005 5081480 168 16615951304022716221 508706 21 18411424990478097273 513202 73 18343023268856488798 56638632 10 16537353948236021376 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 720.12 9.1 6.25 2.22 1.45 5.03 -0.81 3.82 1.75 -8.1 1.55 0.46 -1.55 1.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1575.592 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 386.4 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 34 23 18 7 6 22 14 11 20 3 29 31 2 15 19 33 32 30 25 12 24 28 27 16 35 17 36 5 26 4 13 9 21 8 10 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 42 1 -0.68 10 -0.73 11 -0.81 13 0.14 15 0.48 16 0.33 17 0.42 18 -0.12 19 0.49 2 -0.68 20 -0.06 21 -0.14 22 0.49 23 0.05 24 0.03 25 0.03 27 -0.15 28 0.27 29 0.27 3 -0.57 30 0.08 31 0.62 32 -0.15 33 -0.15 34 0.57 35 0.27 36 0.27 4 -0.53 47 0.4 48 0.4 49 0.15 5 -0.53 56 0.45 57 0.45 58 0.15 59 0.15 6 -0.57 60 0.37 7 -0.53 71 0.45 8 -0.57 9 -0.81 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 18 1 1 acceptor 1 1 donor 1 10 donor 1 11 cation 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 donor 1 5 donor 1 6 acceptor 1 7 donor 1 8 acceptor 1 9 cation 5 11 35 36 37 38 rings 6 12 13 14 15 18 19 rings 6 12 15 16 20 22 24 rings 6 13 17 18 21 23 25 rings 6 21 25 27 30 32 33 rings 38 5 5 0 0 0 0 0 1 168