PC-Compounds ::= { { id { id cid 1051 }, 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 }, element { p, o, o, o, o, o, o, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 3, 4, 5, 6, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 14, 15, 15, 15, 16 }, aid2 { 2, 4, 5, 7, 11, 12, 24, 25, 26, 16, 13, 14, 10, 11, 14, 12, 16, 17, 18, 13, 15, 19, 20, 21, 22, 23 }, order { single, single, single, double, single, single, single, single, single, double, double, single, single, single, double, double, 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 }, conformers { { x { { -35764, 10, -4 }, { -19746, 10, -4 }, { 32571, 10, -4 }, { -40093, 10, -4 }, { -37195, 10, -4 }, { 12533, 10, -4 }, { -4321, 10, -3 }, { 20755, 10, -4 }, { 2391, 10, -4 }, { 10769, 10, -4 }, { -12007, 10, -4 }, { 24134, 10, -4 }, { 28594, 10, -4 }, { 7824, 10, -4 }, { 42852, 10, -4 }, { 5591, 10, -4 }, { -13812, 10, -4 }, { -15281, 10, -4 }, { 1804, 10, -4 }, { 45352, 10, -4 }, { 44688, 10, -4 }, { 49575, 10, -4 }, { -5065, 10, -4 }, { 41521, 10, -4 }, { -49619, 10, -4 }, { -46122, 10, -4 } }, y { { 1493, 10, -4 }, { 3328, 10, -4 }, { -13903, 10, -4 }, { 12277, 10, -4 }, { -12666, 10, -4 }, { -29595, 10, -4 }, { 2437, 10, -4 }, { 19981, 10, -4 }, { 451, 10, -3 }, { -6125, 10, -4 }, { 2559, 10, -4 }, { -3722, 10, -4 }, { 9392, 10, -4 }, { 17257, 10, -4 }, { 12536, 10, -4 }, { -19759, 10, -4 }, { -6885, 10, -4 }, { 10464, 10, -4 }, { 25976, 10, -4 }, { 9463, 10, -4 }, { 23315, 10, -4 }, { 7612, 10, -4 }, { -21122, 10, -4 }, { -10648, 10, -4 }, { 13475, 10, -4 }, { -16568, 10, -4 } }, z { { -3127, 10, -4 }, { -426, 10, -3 }, { -4957, 10, -4 }, { 812, 10, -3 }, { 4551, 10, -4 }, { 3602, 10, -4 }, { -16124, 10, -4 }, { 1545, 10, -4 }, { 4354, 10, -4 }, { 1184, 10, -4 }, { 7655, 10, -4 }, { -1807, 10, -4 }, { -149, 10, -3 }, { 4396, 10, -4 }, { -4633, 10, -4 }, { 992, 10, -4 }, { 12882, 10, -4 }, { 14514, 10, -4 }, { 6767, 10, -4 }, { -14839, 10, -4 }, { -3928, 10, -4 }, { 2467, 10, -4 }, { -1458, 10, -4 }, { -6777, 10, -4 }, { 10128, 10, -4 }, { 5689, 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 "0000041B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 67231, 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 { 40633, 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 { "11471102 20 18410571768959064373", "12119455 92 18040425625149711564", "12553582 1 17761779459834877851", "12730499 353 18259702281792485587", "14251717 144 18411695474169163318", "14576447 43 17988351676215662477", "14911166 2 18341060709051243156", "15442244 35 17980765935184922849", "15757776 16 18342735187386081332", "16945 1 18264499386257000170", "18186145 218 18333453127388506137", "19422 9 17989207032022146309", "20645477 70 18343299232709410631", "21499 59 18336264634318134828", "21634736 98 17771893098446084095", "221490 88 18409177601132095106", "23402539 116 18201721764894560140", "23402655 69 18341892974522810653", "23557571 272 17022910017201984991", "23559900 14 18127423448518373812", "23598291 2 18130787789961546581", "25 1 18408324388661276593", "257057 1 17469593019466205866", "2748010 2 18266198277824927938", "2838139 119 16154857776174410206", "3060560 45 18409722984842706236", "3071541 37 18334299747358201726", "543358 83 18268994172479792225", "58051976 378 18412261765570269772", "633830 44 18272099304669400405", "77492 1 17632584833457223553", "81228 2 16971381146377446850", "81539 233 18114178635931683538" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 29293, 10, -2 }, { 764, 10, -2 }, { 22, 10, -1 }, { 88, 10, -2 }, { 565, 10, -2 }, { 128, 10, -2 }, { -16, 10, -2 }, { -192, 10, -2 }, { -19, 10, -1 }, { -142, 10, -2 }, { 3, 10, -1 }, { 71, 10, -2 }, { -1, 10, -1 }, { -3, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 59509, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1726, 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, 13, 12, 3, 14, 11, 15, 7, 10, 4, 8, 6, 9, 5, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 1.51", "10 0.09", "11 0.42", "12 0.08", "13 0.17", "14 0.16", "15 0.14", "16 0.42", "19 0.15", "2 -0.55", "23 0.06", "24 0.45", "25 0.5", "26 0.5", "3 -0.53", "4 -0.77", "5 -0.77", "6 -0.57", "7 -0.7", "8 -0.62", "9 -0.14" } }, { 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 { "8", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "4 1 4 5 7 anion", "6 8 9 10 12 13 14 rings" } } }, count { heavy-atom 16, 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 4 } } }