PC-Compounds ::= { { id { id cid 10787 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15 }, element { o, o, o, c, c, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 8, 8, 9 }, aid2 { 4, 13, 5, 14, 6, 15, 5, 7, 8, 7, 9, 10, 9, 11, 12 }, order { single, single, single, single, single, single, double, single, single, double, single, single, double, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15 }, conformers { { x { { -16647, 10, -4 }, { -24752, 10, -4 }, { 28928, 10, -4 }, { -7442, 10, -4 }, { -1151, 10, -3 }, { 15668, 10, -4 }, { 6148, 10, -4 }, { -199, 10, -3 }, { 11598, 10, -4 }, { 9254, 10, -4 }, { -502, 10, -3 }, { 18968, 10, -4 }, { -25523, 10, -4 }, { -25673, 10, -4 }, { 29925, 10, -4 } }, y { { 18002, 10, -4 }, { -8578, 10, -4 }, { 3983, 10, -4 }, { 7961, 10, -4 }, { -5382, 10, -4 }, { 913, 10, -4 }, { 11109, 10, -4 }, { -15577, 10, -4 }, { -12429, 10, -4 }, { 21529, 10, -4 }, { -26014, 10, -4 }, { -20414, 10, -4 }, { 14015, 10, -4 }, { -18261, 10, -4 }, { 13658, 10, -4 } }, z { { 0, 10, 0 }, { -1, 10, -4 }, { -3, 10, -4 }, { 0, 10, 0 }, { -1, 10, -4 }, { 2, 10, -4 }, { 1, 10, -4 }, { 0, 10, 0 }, { 1, 10, -4 }, { 1, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { -1, 10, -4 }, { -2, 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 "00002A2300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 194957, 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 { 20302, 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 8323875833547270102", "16714656 1 18339364179203592502", "16945 1 18338516442758801190", "18185500 45 18122905592601564310", "21040471 1 18194683665962532992", "23402655 69 18268130004255005149", "23552423 10 18189059707152610966", "2748010 2 18339081458570380070", "29004967 10 18262806279699186459", "5084963 1 18202005459994472226" } }, { 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 }, { 285, 10, -2 }, { 17, 10, -1 }, { 58, 10, -2 }, { 59, 10, -2 }, { 7, 10, -2 }, { 0, 10, 0 }, { 2, 10, -1 }, { 0, 10, 0 }, { -47, 10, -2 }, { 0, 10, 0 }, { 2, 10, -2 }, { -2, 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 { 353076, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 945, 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 "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "15", "1 -0.53", "10 0.15", "11 0.15", "12 0.15", "13 0.45", "14 0.45", "15 0.45", "2 -0.53", "3 -0.53", "4 0.08", "5 0.08", "6 0.08", "7 -0.15", "8 -0.15", "9 -0.15" } }, { 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 "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "4", "1 1 donor", "1 2 donor", "1 3 donor", "6 4 5 6 7 8 9 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 16 } } }