5380573 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 3 3 3 4 5 5 5 7 8 8 9 9 10 10 11 12 6 12 7 4 6 15 12 6 7 8 9 10 13 11 14 11 16 17 18 1 1 2 1 1 1 2 2 1 1 1 2 1 2 1 1 1 1 1 5 7 8 6 1 3 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 -1.7216 0.5348 -1.945 -3.1957 0.2875 -1.0513 1.0609 1.0121 2.5449 2.3515 3.1192 -2.9973 0.4718 3.1358 -1.7008 2.8925 4.2004 -3.7655 -1.0367 -2.1502 1.2003 0.7403 0.2429 0.1821 -1.0429 1.4976 -0.9131 1.5183 0.2969 -0.5355 2.4382 -1.8216 2.18 2.4583 0.3878 -1.3204 0 -0.0005 -0.0009 0.0005 -0.0001 -0.0006 -0.0003 0.0001 0.0003 0.0001 0.0004 0.0009 0.0001 0.0006 -0.0007 0 0.0008 0.0019 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005219DD00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 32.3034 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18334576845404580596 10608611 8 18408880733155963389 11471102 20 18410570652541874085 12897270 3 18410292523186359909 12932764 1 17530958064517929819 13380535 76 18409164424372566139 14144814 61 18411419492540091825 14325111 11 18410855503114965888 15775835 57 18342181110661221588 16945 1 18410575037444844900 17844478 74 18040726848438991569 17990270 104 18338798905641410394 193761 8 17546164104488152774 20201158 50 18409165476512712715 20645477 70 18340482275624636399 21040471 1 18266459995830510688 23402655 69 18341320107795773877 23463225 33 18335135363199548890 23552423 10 18407478859950916735 23559900 14 18199198446593016596 2748010 2 18337956808451398316 5084963 1 18202003265176571680 528886 8 18410851066608785200 53812653 166 18342452673238496192 63268167 104 18413112744826217296 7364860 26 18271244898404103366 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 225.25 4.86 1.73 0.59 1.65 0.27 0 -0.59 0 -0.52 0 -0.05 -0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 492.759 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 121.1 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 18 1 -0.23 10 -0.15 11 -0.15 12 0.54 13 0.15 14 0.15 15 0.4 16 0.15 17 0.15 18 0.06 2 -0.57 3 -0.46 4 -0.49 5 0.01 6 0.18 7 0.54 8 -0.15 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 2 acceptor 1 3 donor 5 1 3 4 6 12 rings 6 5 7 8 9 10 11 rings 12 0 0 0 1 1 0 0 1 3