PC-Compounds ::= { { id { id cid 8262 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29 }, element { s, s, o, o, o, o, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13 }, aid2 { 3, 4, 7, 10, 5, 6, 7, 11, 8, 9, 14, 15, 16, 17, 18, 19, 12, 20, 21, 13, 22, 23, 24, 25, 26, 27, 28, 29 }, order { double, double, single, single, double, double, single, single, single, single, single, single, 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, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29 }, conformers { { x { { -14947, 10, -4 }, { 14947, 10, -4 }, { -15376, 10, -4 }, { -15225, 10, -4 }, { 15376, 10, -4 }, { 15226, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { -1, 10, -4 }, { -29028, 10, -4 }, { 29028, 10, -4 }, { -42018, 10, -4 }, { 42019, 10, -4 }, { 8763, 10, -4 }, { -8764, 10, -4 }, { -1, 10, -4 }, { -8771, 10, -4 }, { 877, 10, -3 }, { -1, 10, -4 }, { -28463, 10, -4 }, { -28558, 10, -4 }, { 28558, 10, -4 }, { 28463, 10, -4 }, { -5054, 10, -3 }, { -42876, 10, -4 }, { -42768, 10, -4 }, { 50541, 10, -4 }, { 42768, 10, -4 }, { 42875, 10, -4 } }, y { { -3774, 10, -4 }, { -3774, 10, -4 }, { -109, 10, -2 }, { -11154, 10, -4 }, { -109, 10, -2 }, { -11153, 10, -4 }, { 7063, 10, -4 }, { 15808, 10, -4 }, { 15855, 10, -4 }, { 7104, 10, -4 }, { 7104, 10, -4 }, { -639, 10, -4 }, { -639, 10, -4 }, { 22344, 10, -4 }, { 22344, 10, -4 }, { 9749, 10, -4 }, { 22385, 10, -4 }, { 22386, 10, -4 }, { 9834, 10, -4 }, { 13287, 10, -4 }, { 13481, 10, -4 }, { 13482, 10, -4 }, { 13286, 10, -4 }, { 6226, 10, -4 }, { -6952, 10, -4 }, { -7136, 10, -4 }, { 6227, 10, -4 }, { -7136, 10, -4 }, { -6951, 10, -4 } }, z { { -45, 10, -4 }, { -45, 10, -4 }, { -12684, 10, -4 }, { 12451, 10, -4 }, { -12683, 10, -4 }, { 12451, 10, -4 }, { -25, 10, -4 }, { 12582, 10, -4 }, { -12598, 10, -4 }, { 149, 10, -4 }, { 15, 10, -3 }, { 149, 10, -4 }, { 148, 10, -4 }, { 12963, 10, -4 }, { 12964, 10, -4 }, { 21702, 10, -4 }, { -12955, 10, -4 }, { -12956, 10, -4 }, { -21743, 10, -4 }, { 9132, 10, -4 }, { -8703, 10, -4 }, { -8702, 10, -4 }, { 9133, 10, -4 }, { 272, 10, -4 }, { -8754, 10, -4 }, { 8928, 10, -4 }, { 272, 10, -4 }, { 8927, 10, -4 }, { -8755, 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 "0000204600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 94741, 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 { 25411, 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 { "10219947 1 17704075105127820565", "11062470 55 18409730664043848937", "11132069 177 18131061667246527648", "12423570 1 14158401159326256364", "14115302 16 17313396637757101534", "14993402 34 17775001293348215821", "15775835 57 18410570686616762699", "16945 1 17749934640122026792", "18175812 5 18411418453495570740", "20201158 50 18412266124993684562", "21028194 46 9079114466328678755", "23402539 116 18041268915839127997", "23526114 1 17771898604341449872", "528886 8 17894627080123381008" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 25176, 10, -2 }, { 585, 10, -2 }, { 144, 10, -2 }, { 123, 10, -2 }, { 0, 10, 0 }, { 27, 10, -2 }, { -1, 10, -2 }, { -42, 10, -2 }, { 4, 10, -2 }, { 0, 10, 0 }, { 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 "2012.11.26" }, value fval { 450958, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1626, 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, 4, 5, 2, 3 } } } } }, 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 1.09", "10 0.11", "11 0.11", "2 1.09", "3 -0.65", "4 -0.65", "5 -0.65", "6 -0.65", "7 0.21" } }, { 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 { 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 { "5", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "3 7 8 9 hydrophobe" } } }, 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 1 } } }