10813 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 6 6 7 8 8 8 9 9 9 10 10 10 11 5 8 9 5 11 7 11 6 7 12 10 13 14 15 16 17 18 19 20 21 1 1 1 1 2 1 1 2 1 2 1 1 1 1 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 19 20 21 -2.1625 2.1405 0.0606 -2.0042 0.7242 0.1023 -1.2772 2.8811 2.8556 -2.0386 -1.2819 0.6317 3.9076 2.4307 2.9438 2.4486 2.7858 3.9174 -1.7993 -3.1181 -1.7927 2.5405 0.0288 1.1853 -0.0544 0.0134 -1.2157 -1.1884 -1.0857 1.1653 -2.4686 1.0795 -2.1568 -0.7927 -1.4538 -1.9071 1.459 2.02 0.9408 -2.9917 -2.2862 -3.1161 -0.1734 0.0021 -0.0798 0.0017 0.0009 0.0838 0.0798 -0.547 0.5397 0.1664 -0.0743 0.1637 -0.7953 -1.476 0.1746 1.5137 -0.1413 0.6885 1.0978 0.1496 -0.6812 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00002A3D00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 37.5577 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.359 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 17760364392648332645 10857977 72 18123459738046011434 12716758 59 18411136887981616538 13380535 76 18196367009674749615 14325111 11 18338797788923585164 16945 1 18409166618889506947 18380122 1 18128533962996968696 19973954 147 18411701010719773792 20871998 184 18272092759191910863 20871998 22 18122918782536197331 21040471 1 18264769852757790301 21501502 16 18411138039444243462 21524375 3 17973724675605416981 23552423 10 18260270780390128590 23559900 14 18126571116463642862 241688 4 18265615579363628739 2748010 2 18412828009927104886 369184 2 18343018908578024690 6333449 129 18410853231061448605 81228 2 18335139834186703105 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 213.3 4.08 2.6 0.66 2.6 0 0 -0.56 0.07 -2.2 -0.04 0.14 -0.01 0.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 423.386 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 127.3 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 1 -0.18 10 0.14 11 0.8 12 0.15 2 -0.84 3 -0.62 4 -0.62 5 0.41 6 -0.15 7 0.17 8 0.37 9 0.37 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 3 2 3 5 cation 3 3 4 11 cation 6 3 4 5 6 7 11 rings 11 0 0 0 0 0 0 0 1 1