70309 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 2 3 4 4 4 5 5 6 7 9 9 10 10 11 11 12 6 7 8 5 6 9 7 10 8 8 11 13 12 14 12 15 16 2 2 2 1 1 2 1 2 1 1 1 1 1 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 -1.3611 -1.361 -3.0595 0.4116 0.4116 -0.9649 -0.9648 -1.856 1.5873 1.5874 2.7847 2.7848 1.5925 1.5926 3.7323 3.7325 -2.3677 2.3679 0 -0.7026 0.7026 -1.2293 1.2294 0 -1.4262 1.4261 -0.7049 0.7049 -2.5101 2.51 -1.2375 1.2374 0.0006 -0.001 0.0004 -0.0003 0.0002 -0.0002 0.0001 0 -0.0008 0.0007 -0.0003 0.0006 -0.0012 0.0013 -0.0005 0.0011 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000112A500000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 34.871 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 25.461 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18410574015232046470 11206711 2 18337391517762101477 12423570 1 10685609621556209418 12524768 44 18412549824737223782 12897270 3 18339080492392493044 13380535 76 18412258445724320454 16945 1 18410573985357166470 193761 8 18410856559924632678 19973954 147 18410577258201542716 20588541 1 18341335568991931450 20871998 184 18201442535716305615 21040471 1 18338797789134341348 2334 1 17978511167353351586 23552423 10 18189054372765974822 23559900 14 18127700323584831462 2748010 2 18051412061034698780 5084963 1 18058726897019372747 528886 8 18339637957551455554 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 229.35 3.76 2.13 0.59 0.45 0 0 0 0 -0.55 0 0.05 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 509.884 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 123.2 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 16 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 0.15 14 0.15 15 0.15 16 0.15 2 -0.57 3 -0.57 4 0.09 5 0.09 6 0.48 7 0.48 8 0.57 9 -0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 5 1 1 acceptor 1 2 acceptor 1 3 acceptor 5 4 5 6 7 8 rings 6 4 5 9 10 11 12 rings 12 0 0 0 0 0 0 0 1 1