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ncbi.nlm.nih.gov 2019.06.18 60.979 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 100830 2 18262244433679734044 10483366 6 18266756710142725854 10670039 82 18194678405255174118 10871710 139 18194962078622722375 10917259 128 17978501264262684824 10937287 8 18410575114928823278 11059048 146 18201452341121478408 11211813 163 18265345078909892780 11273773 38 18410856542819207776 11374522 174 18262255351550021293 11374522 72 17894629236899188557 11410812 94 17976842079941806940 11477941 20 16902998696500319180 11513181 2 18129384955101590902 11720765 8 17702955713067174590 11761917 142 17908135831082656968 1200032 147 18187374229184442664 12107183 9 18335405873779322834 12422481 6 17532373054964413005 12655364 74 16454927882265518476 12788726 201 17977374259303840187 12888983 3 17196287857186744536 12925494 130 17547846361843727841 13617811 41 18268409387508834373 13944108 23 18125163723439974716 13965767 371 18113329804586834382 14117953 113 18196365923232718052 14142895 15 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17970618603403794021 57724786 102 18334007285802569250 6034566 193 18341344352827975185 6058803 2 18191846003115563290 6201320 77 13037490605145413901 7288768 16 17895754126939849570 7808743 9 18339078327871686442 9849439 229 18412252952371270539 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 506.38 14.87 5.57 1.14 3.18 0.15 -0.28 19.33 1.38 -0.24 1.32 -1.51 0.28 -3.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1083.431 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 280 Conformer RMSD 7 2010.09.21 1 Diverse Conformer ID List 6 2012.02.08 1 14 38 55 30 29 57 15 25 33 18 8 22 27 42 40 34 21 2 13 36 61 37 4 24 20 11 28 51 54 5 31 7 45 44 19 46 50 10 47 41 9 58 52 3 48 59 62 26 56 43 53 23 17 49 16 60 39 63 6 32 35 12 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 34 1 -0.28 10 0.3 13 0.27 14 0.27 15 0.33 16 0.71 17 0.57 18 0.05 19 -0.15 2 -0.57 20 0.09 21 -0.15 22 0.05 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.13 3 -0.57 37 0.37 4 -0.52 40 0.15 41 0.37 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.52 6 -0.81 7 -0.73 8 -0.8 9 0.91 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 6 cation 1 7 donor 1 8 donor 5 1 18 19 20 21 rings 6 22 23 24 25 26 27 rings 6 6 10 11 12 13 14 rings 27 0 0 0 0 0 0 0 1 4