51049628 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 4 5 5 5 6 6 7 7 8 9 10 10 11 13 13 14 8 19 9 11 12 6 13 15 7 8 9 10 11 12 14 16 12 14 17 18 1 1 2 2 2 1 1 1 1 2 1 2 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 17 18 19 0.4489 0.6339 2.852 2.8846 -1.9342 -0.6802 -0.7027 0.4665 0.5522 -1.8723 1.7923 1.8096 -3.1119 -3.1388 -1.9805 -1.9237 -4.0048 -4.0653 1.373 -2.8252 2.7458 -1.3869 1.2933 -1.3412 -0.7351 0.7422 -1.4432 1.5293 1.4171 -0.7813 0.7163 -0.6359 0.705 -2.3533 2.5009 -1.2476 1.265 -3.1294 0.0005 0.0002 -0.0009 0.0007 0.0004 0 -0.0004 0 0 -0.0004 -0.0003 0.0002 0.0003 -0.0003 0.0007 -0.0004 0.0006 -0.0005 0.0006 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 030AF49C00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 30.3927 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.639 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18338516451301126599 11132069 177 18411129208495649912 11471102 20 18410288108492736165 11471102 22 18117578420548023923 12382932 28 18196368126387222297 12423570 1 7876493004964572457 12524768 44 18196094331012600663 13140716 1 18338797814714170080 13380535 76 18267018547573819162 13897977 150 18337951294088053509 14251717 144 18411410739755458263 14325111 11 18410573993915718881 14790565 3 15533356183116542722 15536298 74 18272088292826524520 15775835 57 18340775926374480549 16945 1 18122343737896270020 17990270 104 18409447011555532177 193761 8 17762055840837092932 20201158 50 18265049146160263351 21501502 16 18410856559982719917 2334 1 18410575110585869988 23463225 33 18336262358159502210 23552423 10 18408041805846786583 23559900 14 18198628723296736974 241688 4 18338235938449987536 2748010 2 18410854352169043852 2897 32 18338236067293685925 528886 8 18411132558580742233 53812653 166 18271240642138985992 63268167 104 18411985771135398097 66348 1 18267304218548955169 7364860 26 18342738507200628708 8809292 202 18259993651846624675 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 259.66 4.22 2.53 0.58 1.05 0.08 0 0.03 0 -0.8 0 0.04 -0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 571.658 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 137 Conformer RMSD 7 2012.02.08 0.4 Diverse Conformer ID List 6 2012.02.08 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 19 1 -0.53 10 -0.15 11 0.56 12 0.57 13 -0.05 14 -0.15 15 0.4 16 0.15 17 0.15 18 0.15 19 0.45 2 -0.57 3 -0.57 4 -0.57 5 -0.6 6 0.1 7 0.01 8 0.09 9 0.56 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 0.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 6 5 6 7 10 13 14 rings 6 6 7 8 9 11 12 rings 14 0 0 0 0 0 0 0 1 19