7469 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 6 7 7 8 8 10 10 10 9 18 6 4 5 6 7 11 8 12 10 9 13 9 14 15 16 17 1 1 2 2 1 1 1 1 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 3.4769 -2.7833 -0.6725 -0.0078 0.0574 -2.1261 1.3866 1.4517 2.1163 -2.8991 -0.5323 -0.4396 1.8929 2.015 -2.6763 -3.9724 -2.6771 3.767 -0.0646 1.1402 0.0475 -1.179 1.2361 0.0867 -1.2166 1.1985 -0.0278 -1.2211 -2.1291 2.2027 -2.1781 2.1278 -1.7962 -1.0034 -1.7957 -0.993 -0.0002 0.0005 -0.0001 0.0001 -0.0002 -0.0002 0.0003 0 0.0002 -0.0002 0.0002 -0.0005 0.0004 -0.0002 -0.9029 -0.0008 0.9029 0 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001D2D00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 25.5293 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18411408535978195619 12032990 46 18412270536241842550 12897270 3 18410007754138460383 12932764 1 17385718076052159829 14128692 85 18342739675563673575 14325111 11 18410575110543814880 16945 1 18410573950828688004 193761 8 17474106501712616678 20201158 50 18408602556745537691 21040471 1 18338797943594882468 23235685 24 18410288103807391592 23402655 69 18268413652327093813 23552423 10 18333453148778953111 2748010 2 18338796852493951748 29004967 10 18409452466142912106 5084963 1 18270965751230679673 528886 8 18411131407561109921 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 194.06 4.43 1.47 0.6 0.28 0.02 0 -0.32 0 0.25 0 0.01 -0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 404.637 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 111.3 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.53 10 0.06 11 0.15 12 0.15 13 0.15 14 0.15 18 0.45 2 -0.57 3 0.09 4 -0.15 5 -0.15 6 0.42 7 -0.15 8 -0.15 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 1 donor 1 2 acceptor 6 3 4 5 7 8 9 rings 10 0 0 0 0 0 0 0 1 7