1923 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 5 6 6 7 7 8 8 9 10 10 11 5 18 4 11 4 6 7 5 8 9 12 10 13 9 14 15 11 16 17 1 1 1 2 2 1 1 1 2 2 1 2 1 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 -1.62 1.0158 0.3233 0.0388 -1.2966 -0.7216 1.6673 -2.3355 -2.048 2.6762 2.3001 -0.5074 1.9354 -3.3733 -2.8524 3.7205 3.0451 -2.5881 2.1948 1.3996 -0.9085 0.473 0.8667 -1.8482 -1.3055 -0.0673 -1.4265 -0.353 0.9748 -2.9147 -2.3595 0.2553 -2.1556 -0.6422 1.7637 2.2878 0 0 -0.0001 -0.0001 0 0 0 0 0 0 0 0.0001 0.0001 0.0001 0.0001 0.0001 0.0002 0 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000078300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 31.335 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.329 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11206711 2 18410012134720220613 12423570 1 9331558453442428471 12524768 44 18341055232202945671 12897270 3 18338797921998746310 16945 1 18410574006716133798 18185500 45 17979073009105211191 193761 8 15456213329818616738 19973954 147 18410577283860420806 21040471 1 18338798888508741120 23552423 10 18188772871924625262 23559900 14 17983021051563206622 241688 4 18194680595113605771 2748010 2 18194684761094693678 369184 2 18412542141035378458 5084963 1 18202001018866542818 528886 8 18339639061305407051 66348 1 18410009901337232718 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 215.52 3.45 2.02 0.6 0.79 0.29 0 -0.03 0 -0.58 0 0 -0.03 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 476.801 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 115.4 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.53 10 -0.15 11 0.16 12 0.15 13 0.15 14 0.15 15 0.15 16 0.15 17 0.15 18 0.45 2 -0.62 4 0.31 5 0.08 6 -0.15 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 donor 1 2 acceptor 6 2 3 4 7 10 11 rings 6 3 4 5 6 8 9 rings 11 0 0 0 0 0 0 0 1 3