73697 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 8 9 9 10 11 11 12 12 13 14 15 16 8 10 11 7 9 12 8 17 19 10 18 20 13 14 15 16 3 3 3 3 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 -4.0296 -4.0301 4.0296 4.0299 -1.4081 1.4081 0.6725 -0.6725 0.6725 -0.6724 -2.7512 2.7512 -3.4535 -3.4536 3.4536 3.4535 1.1784 1.1785 -1.1785 -1.1785 -2.2459 2.2457 -2.2458 2.2458 0 -0.0001 -1.2668 -1.2668 1.2668 1.2668 0 0 -1.2384 1.2384 -1.2384 1.2385 -2.2254 2.2253 -2.2254 2.2254 0.0013 -0.0013 -0.0004 0.0022 0.0001 -0.0008 -0.0009 -0.0002 -0.0007 -0.0003 0.0007 -0.0006 0.0012 -0.0004 -0.0006 0.001 -0.0013 -0.0011 -0.0003 -0.0003 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00011FE100000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 41.3196 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 25.374 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18340478985315807327 10608611 8 18410572889935063489 11132069 177 18338792329893324233 11405975 8 18410575037423720323 11806522 49 18264486372374354271 12032990 46 18410577283686704743 13140716 1 18410575041713406225 13296908 3 18410855460133508006 13675066 3 18131341986697869522 14289901 80 18338797917629841723 14325111 11 18410575093253052480 15196674 1 18410575084663078913 15442244 35 18410575054840946490 15536298 74 18412545409916758916 17492 89 18410856572546719406 18186145 218 17821725005426150222 19422 9 18410576188469771431 20281475 54 18410573989451706188 20510252 161 18342742957177170385 20645477 70 18342174436440442398 21065198 57 18338797818845593610 21267235 1 18410582785540044770 21501502 16 18410575088958046211 21618674 54 18410572911562809356 221490 88 18409736157671290322 22959321 4 18410856568377651082 23402539 116 18340480071995118550 23463225 33 18410856534181391126 23559900 14 18342453687109175738 335352 9 18194683670151823807 4214541 1 18410855438700850049 5104073 3 18410855455833195441 58051976 100 18338798905509509462 633830 44 17023193699132645392 7364860 26 18413388735889112074 77779 3 18410857663446391150 9709674 26 18335707177860376954 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 309.35 8.44 2.45 0.6 0 0 0 0 0 0 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 658.392 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 163.4 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 18 1 -0.56 10 -0.15 11 0.13 12 0.13 13 0.49 14 0.49 15 0.49 16 0.49 17 0.15 18 0.15 19 0.15 2 -0.56 20 0.15 3 -0.56 4 -0.56 7 -0.15 8 -0.15 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 1 4 acceptor 6 5 6 7 8 9 10 rings 16 0 0 0 0 0 0 0 1 1