14520 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 9 10 10 10 7 8 8 9 5 9 16 6 8 11 7 12 13 14 15 10 17 18 19 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 4 6 8 11 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 -2.9238 -1.143 2.4344 0.9329 -0.2829 -0.8656 -2.3212 -1.3286 2.1985 3.2993 -0.1134 -0.3124 -0.7939 -2.8905 -2.4133 0.8608 4.2562 3.3449 3.1168 0.2149 2.1148 -0.8776 0.287 -0.1686 -1.3844 -1.4948 0.9154 -0.1067 0.4999 -0.3851 -2.2954 -1.2703 -2.1501 -1.8562 0.9113 0.3803 -0.0051 1.5673 -0.1326 0.2848 0.9927 -0.3547 0.255 -0.4567 -0.0413 0.1488 0.0661 -0.7621 1.3163 -0.2023 -1.5476 -0.7053 0.9876 -1.1537 -0.2465 -1.7308 -0.9159 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000038B800000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 10.6008 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 18130218363007493339 12897270 3 18341053003341428070 12932741 1 17346876758612565890 12932764 1 18335138704446819256 14325111 11 18409730625415471613 15310529 11 17385719197070253199 15775835 57 18186806854876603644 16945 1 18342454824837587723 20645464 45 17346583193229317514 20871998 184 18130511928412341343 21040471 1 18125723387495066008 23552423 10 18117840134069020813 2748010 2 18125991909209127557 369184 2 17240199924018895427 5084963 1 17968090872207920720 8030462 33 18259707800366440542 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 192.93 4.82 1.57 0.78 2.6 0.31 0.02 -0.17 -0.46 -0.94 0.08 0.33 -0.08 -0.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 369.786 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 119.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 5 4 3 6 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 10 1 -0.37 10 0.06 16 0.37 2 -0.57 3 -0.57 4 -0.73 5 0.36 7 0.23 8 0.65 9 0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 3 acceptor 1 4 donor 5 1 5 6 7 8 rings 10 1 0 1 0 0 0 0 1 4