PC-Compounds ::= { { id { id cid 59890324 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15 }, element { o, n, c, c, c, c, c, c, h, h, h, h, h, h, h }, isotope { { aid 15, value 3 } } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8 }, aid2 { 6, 15, 3, 13, 14, 4, 5, 7, 9, 8, 10, 7, 8, 11, 12 }, order { single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { -2762, 10, -3 }, { 2799, 10, -3 }, { 13887, 10, -4 }, { 6912, 10, -4 }, { 6912, 10, -4 }, { -1401, 10, -3 }, { -7036, 10, -4 }, { -7036, 10, -4 }, { 12232, 10, -4 }, { 12234, 10, -4 }, { -12414, 10, -4 }, { -12351, 10, -4 }, { 33053, 10, -4 }, { 33052, 10, -4 }, { -30771, 10, -4 } }, y { { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -1208, 10, -3 }, { 12079, 10, -4 }, { 0, 10, 0 }, { -12081, 10, -4 }, { 12081, 10, -4 }, { -2156, 10, -3 }, { 21558, 10, -4 }, { -21522, 10, -4 }, { 21559, 10, -4 }, { -8755, 10, -4 }, { 8756, 10, -4 }, { 9203, 10, -4 } }, z { { -7, 10, -4 }, { -1, 10, -3 }, { 4, 10, -4 }, { 4, 10, -4 }, { 4, 10, -4 }, { 0, 10, 0 }, { 2, 10, -4 }, { 1, 10, -4 }, { 2, 10, -4 }, { 2, 10, -4 }, { -1, 10, -4 }, { -1, 10, -4 }, { 13, 10, -4 }, { 13, 10, -4 }, { -8, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0391DA9400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 281275, 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 { 20297, 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 { "16714656 1 18410858763158459566", "18185500 45 18410852183084049671", "20096714 4 18338799017194314155", "21040471 1 18410855503093672007", "23235685 24 18410853261104997184", "23402655 69 18195508317792110989", "23552423 10 18045228145837368814", "29004967 10 18261399935618171313", "5084963 1 18343864419971378272" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 15379, 10, -2 }, { 29, 10, -1 }, { 138, 10, -2 }, { 59, 10, -2 }, { 1, 10, -1 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -1, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 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 { 319652, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 884, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, 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 0.4", "14 0.4", "15 0.45", "2 -0.9", "3 0.1", "4 -0.15", "5 -0.15", "6 0.08", "7 -0.15", "8 -0.15", "9 0.15" } }, { 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 { 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 cation", "1 2 donor", "6 3 4 5 6 7 8 rings" } } }, count { heavy-atom 8, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 1, covalent-unit 1, tautomers 4 } } }