PC-Compounds ::= { { id { id cid 5280567 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { o, o, o, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11 }, aid2 { 6, 13, 12, 21, 13, 5, 6, 7, 9, 10, 8, 11, 14, 12, 15, 13, 16, 17, 18, 19, 12, 20 }, order { single, single, single, single, double, single, double, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, conformers { { x { { -9058, 10, -4 }, { 38301, 10, -4 }, { -31737, 10, -4 }, { 55, 10, -4 }, { -13667, 10, -4 }, { 1923, 10, -4 }, { 11489, 10, -4 }, { 14616, 10, -4 }, { -23919, 10, -4 }, { -16009, 10, -4 }, { 2428, 10, -3 }, { 25839, 10, -4 }, { -22112, 10, -4 }, { 1073, 10, -3 }, { 15719, 10, -4 }, { -34189, 10, -4 }, { -11638, 10, -4 }, { -1164, 10, -3 }, { -2669, 10, -3 }, { 32961, 10, -4 }, { 44881, 10, -4 } }, y { { -15311, 10, -4 }, { -9534, 10, -4 }, { -18246, 10, -4 }, { 7354, 10, -4 }, { 12602, 10, -4 }, { -6477, 10, -4 }, { 15457, 10, -4 }, { -12288, 10, -4 }, { 3965, 10, -4 }, { 27425, 10, -4 }, { 9777, 10, -4 }, { -4074, 10, -4 }, { -1065, 10, -3 }, { 26299, 10, -4 }, { -23096, 10, -4 }, { 7492, 10, -4 }, { 32054, 10, -4 }, { 32055, 10, -4 }, { 29875, 10, -4 }, { 1632, 10, -3 }, { -2371, 10, -4 } }, z { { 0, 10, 0 }, { 1, 10, -4 }, { 2, 10, -4 }, { -2, 10, -4 }, { 0, 10, 0 }, { -4, 10, -4 }, { 1, 10, -4 }, { -2, 10, -4 }, { 0, 10, 0 }, { -1, 10, -4 }, { 3, 10, -4 }, { 0, 10, 0 }, { 2, 10, -4 }, { 4, 10, -4 }, { -3, 10, -4 }, { 0, 10, 0 }, { -8913, 10, -4 }, { 8912, 10, -4 }, { -2, 10, -4 }, { 5, 10, -4 }, { 3, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0050933700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 399904, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20324, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10608611 8 18341607097278429104", "10967382 1 17906452121489961508", "11206711 2 18409168796427415940", "11769659 78 18409725188103062298", "12032990 46 18337113487602583731", "13380535 76 18124872361522090045", "14325111 11 18410575089290608928", "161256 15 18269271433850940400", "16945 1 18338797810276900933", "193761 8 18050567344242255239", "19973954 147 18410856559798272516", "20510252 161 18343300370712168304", "20871998 184 18201719543942579895", "21501502 16 18410299120367071708", "2334 1 18266741470580426509", "23402539 116 18270387296915117285", "23463225 33 18337956791239867583", "23552423 10 18260550060348186252", "23559900 14 17983014454461583246", "241688 4 18409730698662199929", "2748010 2 18339073916729159989", "5084963 1 18272652359107472144", "528886 8 18122619453443487504", "54173680 148 18338517422079877530", "6333449 129 18339921494007064061", "7364860 26 18198062684691987240", "8809292 202 18333735727499319323" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 24993, 10, -2 }, { 466, 10, -2 }, { 232, 10, -2 }, { 59, 10, -2 }, { 19, 10, -1 }, { 81, 10, -2 }, { 0, 10, 0 }, { -146, 10, -2 }, { 0, 10, 0 }, { -144, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 3, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 544086, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1367, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.23", "10 0.14", "11 -0.15", "12 0.08", "13 0.71", "14 0.15", "15 0.15", "16 0.15", "2 -0.53", "20 0.15", "21 0.45", "3 -0.57", "4 0.03", "5 -0.17", "6 0.08", "7 -0.15", "8 -0.15", "9 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 0, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "4", "1 2 donor", "1 3 acceptor", "6 1 4 5 6 9 13 rings", "6 4 6 7 8 11 12 rings" } } }, count { heavy-atom 13, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }