69381018 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 15 8 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 6 6 6 7 7 8 8 9 10 11 11 12 2 3 5 7 18 19 9 20 10 16 17 8 9 10 13 11 12 12 14 15 1 1 2 1 1 1 1 1 1 1 1 1 2 2 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 20 1.8843 2.5641 2.5636 0.855 2.1536 -3.1793 0.1964 -0.8175 -0.1263 -2.1542 -1.4629 -2.4768 -0.5655 -1.7283 -3.5146 -4.1485 -2.9461 3.504 3.5033 0.4459 -0.6203 0.1438 0.1453 2.2084 -2.0962 -1.6201 -0.0925 -1.0505 1.2645 -0.6514 1.6636 0.7055 -2.1077 2.7174 1.0291 -1.3313 -2.6042 -0.0397 -0.038 3.0908 0 -1.257 1.2566 0.0002 0.0008 -0.0002 -0.0003 0.0002 -0.0004 0.0003 -0.0001 0.0001 0.0002 -0.0001 0.0001 0.0011 0.0012 -1.4696 1.4697 0.0003 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0422AB9A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 -0.3644 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.636 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18340757204432540041 11206711 2 18407759248701841613 12423570 1 11599465549917891655 12524768 44 18128254489095378783 12716758 59 18193552264297412897 12932764 1 17918273142820160655 14128692 85 18339934808537537629 161256 15 18267306610967324773 16945 1 18410575102127856165 20645477 70 18121773105038387727 20871998 184 18201716215474963167 20871998 22 18412830217656553803 21040471 1 18050286968566162785 23552423 10 18115593638471562626 23559900 14 17910952440775804478 241688 4 18265896856444848104 2748010 2 18340484452613710647 369184 2 18058720304365847115 5084963 1 18047194042457202376 528862 383 17975124654286313177 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 222.35 4.16 2.02 0.79 0.01 0.22 0 -1.47 0 -0.27 0 0.53 0.05 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 449.045 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 130.3 Conformer RMSD 7 2012.05.21 0.4 Diverse Conformer ID List 6 2012.05.21 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 1.38 10 0.1 11 -0.15 12 -0.15 13 0.15 14 0.15 15 0.15 16 0.4 17 0.4 18 0.5 19 0.5 2 -0.77 20 0.45 3 -0.77 4 -0.53 5 -0.7 6 -0.9 7 -0.14 8 -0.15 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 cation 1 6 donor 4 1 2 3 5 anion 6 7 8 9 10 11 12 rings 12 0 0 0 0 0 0 0 1 7