PC-Compound ::= { id { id cid 6163 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, element { s, o, o, o, o, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9 }, aid2 { 2, 3, 4, 5, 6, 7, 8, 10, 11, 9, 12, 13, 14, 15, 16, 17, 18, 19 }, order { single, single, double, double, 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 }, conformers { { x { { -1, 10, -4 }, { -12746, 10, -4 }, { 12746, 10, -4 }, { 0, 10, 0 }, { 1, 10, -4 }, { -25838, 10, -4 }, { 25837, 10, -4 }, { -35837, 10, -4 }, { 35837, 10, -4 }, { -26653, 10, -4 }, { -278, 10, -2 }, { 27799, 10, -4 }, { 26653, 10, -4 }, { -46057, 10, -4 }, { -35029, 10, -4 }, { -33869, 10, -4 }, { 46057, 10, -4 }, { 33868, 10, -4 }, { 35031, 10, -4 } }, y { { -5409, 10, -4 }, { 4805, 10, -4 }, { 4806, 10, -4 }, { -11707, 10, -4 }, { -13443, 10, -4 }, { -422, 10, -4 }, { -421, 10, -4 }, { 10896, 10, -4 }, { 10895, 10, -4 }, { -5204, 10, -4 }, { -7899, 10, -4 }, { -7899, 10, -4 }, { -5201, 10, -4 }, { 7211, 10, -4 }, { 15859, 10, -4 }, { 18503, 10, -4 }, { 721, 10, -3 }, { 18504, 10, -4 }, { 15857, 10, -4 } }, z { { 151, 10, -4 }, { 854, 10, -4 }, { 854, 10, -4 }, { -12926, 10, -4 }, { 1224, 10, -3 }, { -821, 10, -4 }, { -821, 10, -4 }, { 235, 10, -4 }, { 235, 10, -4 }, { -10637, 10, -4 }, { 6935, 10, -4 }, { 6933, 10, -4 }, { -10638, 10, -4 }, { -101, 10, -3 }, { 9962, 10, -4 }, { -7392, 10, -4 }, { -1012, 10, -4 }, { -739, 10, -3 }, { 9962, 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 "0000181300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { -17758, 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 { 10166, 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 15719395018687193367", "10857977 72 13117995630216442148", "11062470 55 14620796011411237568", "12897270 3 17561363959246670073", "14128692 85 10015571831246570115", "14325111 11 18410575088958065704", "14390081 3 18409729526273297305", "170605 34 18411139091479122425", "20211469 26 8574440819813444656", "20653085 51 18201725110341508000", "21293036 1 16917066684988278093" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 16559, 10, -2 }, { 572, 10, -2 }, { 124, 10, -2 }, { 87, 10, -2 }, { 0, 10, 0 }, { 9, 10, -2 }, { 2, 10, -2 }, { -334, 10, -2 }, { 4, 10, -2 }, { 0, 10, 0 }, { -5, 10, -2 }, { 0, 10, 0 }, { 35, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 287504, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1102, 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 "2012.02.08" }, value ivec { 1, 15, 3, 9, 10, 11, 6, 7, 4, 14, 13, 5, 8, 2, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "7", "1 1.67", "2 -0.46", "3 -0.46", "4 -0.65", "5 -0.65", "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 "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "2", "1 4 acceptor", "1 5 acceptor" } } }, count { heavy-atom 9, 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 } }