6264 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 9 8 8 8 8 7 7 6 6 6 6 6 6 1 1 1 2 -1 4 -1 6 1 7 1 1 2 3 4 5 6 7 8 8 9 9 10 11 12 12 13 11 6 6 7 7 8 9 10 11 10 12 14 13 13 15 16 1 1 2 1 2 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 -2.4139 -1.962 -3.2904 3.6811 2.8279 -2.1422 2.6942 -1.0117 1.3859 0.2734 -1.1842 1.2134 -0.0716 0.4086 2.0564 -0.2067 -1.7326 2.2874 0.5397 -0.3357 1.687 1.0457 0.4393 0.1865 -0.1126 0.729 -1.1978 -1.4967 -2.0392 1.8082 -2.1828 -3.1168 0.0009 0.0004 0.0001 0.0015 -0.0004 0.0002 0.0003 -0.0003 -0.0008 -0.0007 -0.0002 -0.0006 -0.0004 -0.0005 -0.0005 -0.0001 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000187800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 38.7833 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.686 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18413106186574842320 12932764 1 17385712591700676236 13380535 21 18339938016735819191 13380535 76 18411134697516971815 14325111 11 18410855490541144448 14897335 6 18338791226208119759 15775835 57 18334018280818444836 16945 1 18338797801723941575 193761 8 18266741285807545255 19973954 147 18338518650662167692 20510252 161 18270402818473017040 20871998 184 18199755915070681799 21028194 46 18411140212339148544 21040471 1 18338516330984097990 21501502 16 18409725127931549490 21524375 3 18410571743183816866 23402539 116 18341882013639268223 23402655 69 18269822135369965333 23463225 33 18334572408998834442 23552423 10 18334013904204857998 23559900 14 18272937107993883516 241688 4 16467274809059707483 2748010 2 18339081600261998814 5084963 1 18130229366787636682 528886 8 18411131416182803474 53812653 166 18343578538532204512 6333449 129 18412261761422943391 7364860 26 18125722288163306078 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 226.82 4.6 2.13 0.56 1.47 0.05 0 -1.49 0 -0.66 0 0.01 0.03 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 483.202 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 127 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.19 10 -0.15 11 0.19 12 -0.15 13 -0.15 14 0.15 15 0.15 16 0.15 2 -0.52 3 -0.52 4 -0.52 5 -0.52 6 0.91 7 0.91 8 0.13 9 0.13 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 6 8 9 10 11 12 13 rings 13 0 0 0 0 0 0 0 1 1