PC-Compound ::= { id { id cid 25200724 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 }, element { o, o, o, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 8, 8, 8, 9, 9, 9 }, aid2 { 4, 5, 6, 16, 7, 17, 6, 8, 7, 9, 7, 10, 11, 12, 13, 14, 15 }, order { single, single, single, single, single, single, double, single, double, 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 { { 0, 10, 0 }, { -15416, 10, -4 }, { 15417, 10, -4 }, { -10897, 10, -4 }, { 10897, 10, -4 }, { -7076, 10, -4 }, { 7076, 10, -4 }, { -23971, 10, -4 }, { 23971, 10, -4 }, { -29748, 10, -4 }, { -22897, 10, -4 }, { -29712, 10, -4 }, { 2971, 10, -3 }, { 22896, 10, -4 }, { 2975, 10, -3 }, { -24681, 10, -4 }, { 24682, 10, -4 } }, y { { 13925, 10, -4 }, { -17893, 10, -4 }, { -17893, 10, -4 }, { 5805, 10, -4 }, { 5806, 10, -4 }, { -7408, 10, -4 }, { -7409, 10, -4 }, { 12533, 10, -4 }, { 12533, 10, -4 }, { 9684, 10, -4 }, { 23425, 10, -4 }, { 9745, 10, -4 }, { 975, 10, -3 }, { 23426, 10, -4 }, { 9679, 10, -4 }, { -14914, 10, -4 }, { -14914, 10, -4 } }, z { { 1, 10, -4 }, { -2, 10, -4 }, { -1, 10, -4 }, { 1, 10, -4 }, { 0, 10, 0 }, { 3, 10, -4 }, { 2, 10, -4 }, { -2, 10, -4 }, { -1, 10, -4 }, { 8847, 10, -4 }, { 39, 10, -4 }, { -8892, 10, -4 }, { -8894, 10, -4 }, { 44, 10, -4 }, { 8844, 10, -4 }, { -3, 10, -4 }, { -3, 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 "0180885400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 49574, 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 { 20298, 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 { "12423570 1 9259675329529049384", "16945 1 18410856559640049412", "21040471 1 18410573963740210501", "23552423 10 18261396676028215326", "241688 4 16900186660366773938", "2748010 2 18410578383208648343", "29004967 10 17761217617908321361" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 16761, 10, -2 }, { 283, 10, -2 }, { 191, 10, -2 }, { 58, 10, -2 }, { 0, 10, 0 }, { 56, 10, -2 }, { 0, 10, 0 }, { -95, 10, -2 }, { 0, 10, 0 }, { 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 "2012.01.18" }, value fval { 348226, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 971, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "11", "1 -0.28", "16 0.45", "17 0.45", "2 -0.51", "3 -0.51", "4 -0.04", "5 -0.04", "6 0.06", "7 0.06", "8 0.18", "9 0.18" } }, { 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 { 0, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "4", "1 1 acceptor", "1 2 donor", "1 3 donor", "5 1 4 5 6 7 rings" } } }, 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 7 } }