PC-Compounds ::= { { id { id cid 92268 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 }, element { o, o, n, n, n, n, n, c, c, c, c, c, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8 }, aid2 { 11, 12, 8, 11, 13, 9, 11, 14, 10, 12, 15, 9, 12, 10, 16, 17, 9, 10 }, order { double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 }, conformers { { x { { -36233, 10, -4 }, { 31929, 10, -4 }, { -1662, 10, -3 }, { -14681, 10, -4 }, { 1968, 10, -3 }, { 9133, 10, -4 }, { 7585, 10, -4 }, { -3357, 10, -4 }, { -188, 10, -3 }, { 7711, 10, -4 }, { -24048, 10, -4 }, { 20781, 10, -4 }, { -2047, 10, -3 }, { -17083, 10, -4 }, { 28211, 10, -4 }, { 16369, 10, -4 }, { -1205, 10, -4 } }, y { { -3894, 10, -4 }, { -12586, 10, -4 }, { 9177, 10, -4 }, { -13261, 10, -4 }, { 6681, 10, -4 }, { -1494, 10, -3 }, { 27355, 10, -4 }, { 6251, 10, -4 }, { -8321, 10, -4 }, { 13698, 10, -4 }, { -2831, 10, -4 }, { -7327, 10, -4 }, { 18543, 10, -4 }, { -23108, 10, -4 }, { 12195, 10, -4 }, { 3238, 10, -3 }, { 32374, 10, -4 } }, z { { 12, 10, -4 }, { 7, 10, -4 }, { -2, 10, -4 }, { -5, 10, -4 }, { 3, 10, -4 }, { -3, 10, -4 }, { 0, 10, 0 }, { -3, 10, -4 }, { -4, 10, -4 }, { 0, 10, 0 }, { -3, 10, -4 }, { 0, 10, 0 }, { 2, 10, -4 }, { -3, 10, -4 }, { 6, 10, -4 }, { -5, 10, -4 }, { -6, 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 "0001686C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 364944, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 5104, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "11471102 20 18410006654901061311", "12032990 46 18339085895266627230", "13380535 76 17976814616659073488", "14128692 85 18342739632471621271", "16945 1 18338516459891022215", "193761 8 17906171007491184646", "20871998 184 18057316185278669942", "20871998 22 18199194992299593622", "21040471 1 17690280834046116580", "23552423 10 18193275427827366191", "241688 4 18338517409200348184", "2748010 2 18339356353646578772", "5084963 1 18273214205322928611", "53812653 166 18198621227877009880", "63268167 104 18410298046456306417", "7364860 26 18270682111664688016" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 21031, 10, -2 }, { 401, 10, -2 }, { 198, 10, -2 }, { 56, 10, -2 }, { 145, 10, -2 }, { 116, 10, -2 }, { 0, 10, 0 }, { -146, 10, -2 }, { 0, 10, 0 }, { -89, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 463223, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1117, 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 { "17", "1 -0.57", "10 0.21", "11 0.69", "12 0.84", "13 0.37", "14 0.37", "15 0.37", "16 0.4", "17 0.4", "2 -0.57", "3 -0.54", "4 -0.49", "5 -0.54", "6 -0.66", "7 -0.9", "8 0.12", "9 0.5" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 5 donor", "1 6 donor", "1 7 cation", "1 7 donor", "5 3 4 8 9 11 rings", "6 5 6 8 9 10 12 rings" } } }, count { heavy-atom 12, 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 43 } } }