PC-Compounds ::= { { id { id cid 5447 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 }, element { s, o, o, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7 }, aid2 { 4, 5, 6, 16, 7, 17, 6, 8, 9, 7, 10, 11, 12, 13, 14, 15 }, order { single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 45, 10, -4 }, { -30053, 10, -4 }, { 30064, 10, -4 }, { -1347, 10, -3 }, { 1343, 10, -3 }, { -26666, 10, -4 }, { 2665, 10, -3 }, { -14342, 10, -4 }, { -11009, 10, -4 }, { 14307, 10, -4 }, { 1098, 10, -3 }, { -26132, 10, -4 }, { -34647, 10, -4 }, { 26276, 10, -4 }, { 3464, 10, -3 }, { -3856, 10, -3 }, { 22869, 10, -4 } }, y { { -3782, 10, -4 }, { -7226, 10, -4 }, { -7182, 10, -4 }, { 8104, 10, -4 }, { 8062, 10, -4 }, { 1016, 10, -4 }, { 101, 10, -3 }, { 14228, 10, -4 }, { 14584, 10, -4 }, { 14235, 10, -4 }, { 1452, 10, -3 }, { -5203, 10, -4 }, { 8385, 10, -4 }, { -5212, 10, -4 }, { 8368, 10, -4 }, { -11449, 10, -4 }, { -13615, 10, -4 } }, z { { 1, 10, -4 }, { 5827, 10, -4 }, { -5854, 10, -4 }, { -2635, 10, -4 }, { 2661, 10, -4 }, { -5249, 10, -4 }, { 525, 10, -3 }, { 6399, 10, -4 }, { -11102, 10, -4 }, { -6341, 10, -4 }, { 11149, 10, -4 }, { -14251, 10, -4 }, { -6615, 10, -4 }, { 14257, 10, -4 }, { 6584, 10, -4 }, { 3743, 10, -4 }, { -7044, 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 "0000154700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 6663, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20297, 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 { "11062470 55 11743836971484556898", "12932741 1 18188196680602932661", "14325111 11 18410852165914755936", "29004967 10 18060415811525744096", "5460574 1 9871750217054609744" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 13617, 10, -2 }, { 526, 10, -2 }, { 94, 10, -2 }, { 78, 10, -2 }, { 1, 10, -2 }, { 6, 10, -2 }, { 0, 10, 0 }, { -94, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -5, 10, -2 }, { 43, 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 { 224187, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 94, 10, 0 } } } } }, 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 "2012.02.08" }, value ivec { 1, 27, 6, 20, 16, 18, 2, 26, 7, 25, 8, 3, 4, 14, 23, 12, 21, 19, 9, 24, 5, 22, 10, 13, 11, 15, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "9", "1 -0.46", "16 0.4", "17 0.4", "2 -0.68", "3 -0.68", "4 0.23", "5 0.23", "6 0.28", "7 0.28" } }, { 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 { 4, 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 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor" } } }, count { heavy-atom 7, 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 } } }