PC-Compounds ::= { { id { id cid 19188 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, element { o, o, o, 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, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10 }, aid2 { 4, 7, 11, 19, 11, 5, 6, 8, 12, 9, 13, 11, 14, 15, 10, 16, 10, 17, 18 }, order { single, single, single, single, double, double, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 6409, 10, -4 }, { 38041, 10, -4 }, { 31735, 10, -4 }, { -671, 10, -3 }, { -11694, 10, -4 }, { -15174, 10, -4 }, { 15676, 10, -4 }, { -2514, 10, -3 }, { -28621, 10, -4 }, { -33603, 10, -4 }, { 29081, 10, -4 }, { -5506, 10, -4 }, { -11349, 10, -4 }, { 1679, 10, -3 }, { 12547, 10, -4 }, { -29039, 10, -4 }, { -35212, 10, -4 }, { -44076, 10, -4 }, { 46894, 10, -4 } }, y { { -4328, 10, -4 }, { 9491, 10, -4 }, { -12123, 10, -4 }, { -2087, 10, -4 }, { 10941, 10, -4 }, { -1282, 10, -3 }, { 5905, 10, -4 }, { 13238, 10, -4 }, { -10522, 10, -4 }, { 2507, 10, -4 }, { -2, 10, -2 }, { 19543, 10, -4 }, { -2299, 10, -3 }, { 12831, 10, -4 }, { 11144, 10, -4 }, { 23375, 10, -4 }, { -18877, 10, -4 }, { 4294, 10, -4 }, { 5777, 10, -4 } }, z { { -5532, 10, -4 }, { 4242, 10, -4 }, { 806, 10, -4 }, { -2696, 10, -4 }, { -2569, 10, -4 }, { 92, 10, -4 }, { -1922, 10, -4 }, { 345, 10, -4 }, { 3006, 10, -4 }, { 3132, 10, -4 }, { 1096, 10, -4 }, { -4945, 10, -4 }, { 11, 10, -4 }, { -10329, 10, -4 }, { 7196, 10, -4 }, { 384, 10, -4 }, { 5174, 10, -4 }, { 5386, 10, -4 }, { 6256, 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 "00004AF400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 281776, 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 { 25434, 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 18413105031017727488", "12251169 10 18409169943178525748", "12932764 1 17632570587161355342", "13024252 1 14562528475424541965", "14144814 61 18408604751389170106", "14325111 11 18411138017547465836", "14445660 50 18340777008542747993", "190213 19 17676488349728336378", "20528008 55 18412821395761825965", "20645464 45 18130514054515799375", "20871998 184 18200318839486511911", "23402539 116 18342730828648384439", "23463225 33 18334860497919056982", "3248919 1 17458632241319679614", "369184 2 18412544310273288359", "6333449 129 18342174471084672789" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 20877, 10, -2 }, { 633, 10, -2 }, { 138, 10, -2 }, { 66, 10, -2 }, { 426, 10, -2 }, { 4, 10, -2 }, { 0, 10, 0 }, { -18, 10, -2 }, { -11, 10, -1 }, { -43, 10, -2 }, { -3, 10, -2 }, { -3, 10, -2 }, { -1, 10, -2 }, { 15, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 429269, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1196, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 7, 3, 9, 2, 6, 4, 5, 8, 12, 10, 11 } } } } }, 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 -0.36", "10 -0.15", "11 0.66", "12 0.15", "13 0.15", "16 0.15", "17 0.15", "18 0.15", "19 0.5", "2 -0.65", "3 -0.57", "4 0.08", "5 -0.15", "6 -0.15", "7 0.34", "8 -0.15", "9 -0.15" } }, { 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 { 3, 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 { "5", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "3 2 3 11 anion", "6 4 5 6 8 9 10 rings" } } }, count { heavy-atom 11, 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 1 } } }