44564 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 17 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 4 4 5 5 6 7 8 8 8 9 9 9 10 11 11 12 12 14 14 15 15 16 17 18 13 17 18 20 26 21 27 20 21 11 17 24 12 18 25 19 13 14 13 15 16 22 16 23 19 20 21 1 2 2 1 1 1 1 2 2 1 1 1 1 1 1 3 2 1 1 2 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 21 22 23 24 25 26 27 -0.0005 -4.0369 4.037 -6.0108 6.0111 -4.5798 4.5804 -2.4384 2.4387 -0.0012 -1.2079 1.208 0.0001 -1.2079 1.2081 0.0001 -3.7104 3.7106 -0.0007 -4.8042 4.8047 -2.1049 2.105 -2.3817 2.3823 -6.7419 6.7423 2.5494 -0.9574 -0.9577 0.6815 0.681 2.4629 2.4626 0.781 0.7809 -4.5668 0.1164 0.1164 0.8138 -1.2785 -1.2785 -1.9759 0.2184 0.2181 -3.4049 1.2689 1.2685 -1.8817 -1.8817 1.7973 1.7971 1.3356 1.3349 0.0013 0.0028 0.0002 0.0032 0.0011 -0.0031 0.0022 -0.0012 -0.0011 0.0004 -0.0017 -0.0019 -0.0023 -0.0006 -0.001 -0.0004 0.0006 0.0003 0 0.0005 0.0007 -0.0003 -0.0007 -0.0021 -0.0014 0.0026 0.0021 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000AE1400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 51.4819 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.037 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10493431 412 18410291445033478604 12293681 160 17918276441376007400 12788726 201 17903063774804834338 12969540 114 18335403686590962204 13140716 1 18335420123420819387 138480 1 17762338007140696514 14790565 3 18410859858175406948 15196674 1 18410575088958091686 17539 30 17911512417667754606 19591789 44 18410853265399951495 19784866 170 18335985281393073225 19784866 34 18411135805924086631 19784866 9 18340202977858422755 204376 136 18410576188633373251 20602899 9 15267070289012016574 21033648 29 18270674376238892513 21054139 6 18342164614504455359 21236236 1 18339642356036193167 21421861 104 17829047619944705459 21521721 280 18343026622708755337 22182313 1 18195273137244685263 22224240 67 18412545436003126059 23402539 116 18271801350029554692 23557571 272 18127985315659176654 23559900 14 17977660918548351795 293599 30 18410575097701169480 335352 9 18410856564889604340 350125 39 18265050233224572786 3759504 43 18335983159304890519 474229 33 18409166614773946201 5104073 3 18334858303085209513 5486654 2 18411422825661774724 59755656 215 18340212886759515974 59755656 520 18335697265234107078 6138700 20 18267027146499961158 633830 44 18271804583971104319 7364860 26 18123469380332538855 77188 2 17329709821254282663 9709674 26 18270969059141929590 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 383.88 10.95 3.65 0.58 0.01 4.13 0 -8.46 -0.01 0 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 804.132 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 213.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.18 10 -0.56 11 0.12 12 0.12 13 0.18 14 -0.15 15 -0.15 16 0.07 17 0.63 18 0.63 19 0.48 2 -0.57 20 0.72 21 0.72 22 0.15 23 0.15 24 0.37 25 0.37 26 0.5 27 0.5 3 -0.57 4 -0.65 5 -0.65 6 -0.57 7 -0.57 8 -0.55 9 -0.55 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 3 4 6 20 anion 3 5 7 21 anion 6 11 12 13 14 15 16 rings 21 0 0 0 0 0 0 0 1 3