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1.217 -1.0156 2.0099 -1.7862 -1.6034 1.3097 1.1999 1.6196 1.0216 -2.3962 -1.0358 -1.6506 2.2322 1.7263 0.0478 -0.0845 0.3306 -1.1912 -1.5864 1.9437 1.4385 -1.4101 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342BC2100000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 121.1809 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 81.293 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 18115611287219871275 10366900 7 18334012830141118738 10498660 4 17968365758705144052 10670039 82 18187081763170221708 1100329 8 17759513379185926683 11578080 2 17169814593062683039 12011746 2 18336538417604627799 12236239 1 14851873807490071730 12788726 201 18260822730895200289 12954195 1 18341898458937344281 13140716 1 18265596702813824297 13402501 40 18411140281222266010 13617811 41 18114460184065283205 13757389 114 15745567093253952728 13782708 43 17703791482778823423 13944108 23 16967723067077237037 14347332 77 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469060 322 16805322197640107215 5104073 3 18341327804234445056 5252454 2 17971183734272491869 5283173 99 18335985290141120588 59755656 215 18336259132760739511 6287921 2 18191585465787487284 70251023 43 17843098549829926127 7237137 82 18408888429652715357 7399639 24 17840293747133386240 9709674 26 18341325686451635416 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 601.63 12.07 3.6 1.21 4 1.07 0.11 -2.08 -3.74 -2.39 0.25 0.16 0.22 1.57 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1337.988 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 314.2 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2011.09.13 2 1 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 43 1 -0.68 10 -0.8 12 0.48 13 0.28 14 0.28 15 0.33 16 -0.12 17 0.49 18 -0.06 19 0.49 2 -0.68 20 -0.17 21 0.03 22 0.05 23 0.03 24 0.03 25 0.27 26 0.27 27 -0.3 28 0.62 29 -0.15 3 -0.53 30 0.08 31 -0.15 32 -0.15 37 0.4 38 0.4 4 -0.57 45 0.15 46 0.15 47 0.45 48 0.15 49 0.45 5 -0.57 50 0.15 51 0.15 52 0.37 53 0.37 54 0.45 6 -0.53 7 -0.57 8 -0.53 9 -0.81 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 16 1 1 acceptor 1 1 donor 1 10 donor 1 2 acceptor 1 2 donor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 1 8 donor 1 9 cation 6 11 12 13 14 16 17 rings 6 11 12 15 18 19 21 rings 6 14 16 20 22 23 24 rings 6 23 24 29 30 31 32 rings 32 5 5 0 0 0 0 0 1 168