PC-Compounds ::= { { id { id cid 9958 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 }, element { o, o, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 7, 8, 9, 9, 9 }, aid2 { 6, 16, 7, 17, 4, 5, 9, 6, 10, 8, 11, 7, 8, 12, 13, 14, 15 }, order { single, single, single, single, double, single, single, single, single, double, single, double, 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 { { -16605, 10, -4 }, { -24977, 10, -4 }, { 15535, 10, -4 }, { 6118, 10, -4 }, { 11331, 10, -4 }, { -7502, 10, -4 }, { -11706, 10, -4 }, { -2289, 10, -4 }, { 30095, 10, -4 }, { 9338, 10, -4 }, { 18569, 10, -4 }, { -5427, 10, -4 }, { 32074, 10, -4 }, { 33702, 10, -4 }, { 35895, 10, -4 }, { -25521, 10, -4 }, { -25994, 10, -4 } }, y { { 1814, 10, -3 }, { -8362, 10, -4 }, { 722, 10, -4 }, { 11013, 10, -4 }, { -12578, 10, -4 }, { 8004, 10, -4 }, { -5295, 10, -4 }, { -15587, 10, -4 }, { 3943, 10, -4 }, { 21399, 10, -4 }, { -20684, 10, -4 }, { -25991, 10, -4 }, { 1326, 10, -3 }, { 5014, 10, -4 }, { -3922, 10, -4 }, { 14243, 10, -4 }, { -18034, 10, -4 } }, z { { 8, 10, -4 }, { -2, 10, -4 }, { -2, 10, -4 }, { -5, 10, -4 }, { 2, 10, -4 }, { -7, 10, -4 }, { -1, 10, -4 }, { 3, 10, -4 }, { 3, 10, -4 }, { 13, 10, -4 }, { 24, 10, -4 }, { 11, 10, -4 }, { -5408, 10, -4 }, { 10281, 10, -4 }, { -4945, 10, -4 }, { 11, 10, -4 }, { 2, 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 "000026E600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 200218, 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 { 15227, 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 17751649749291194788", "14325111 11 18410855439244246944", "15310529 11 14548752702392338018", "16714656 1 18339364179245790510", "16945 1 18338797917798776390", "18185500 45 18122624121956731214", "21040471 1 18266741268632580548", "23402655 69 18268129999944239589", "23552423 10 18189058607672638182", "2748010 2 18267024964070453678", "29004967 10 18262524804674990043", "5084963 1 18202005455773344962" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 17348, 10, -2 }, { 313, 10, -2 }, { 168, 10, -2 }, { 6, 10, -1 }, { 101, 10, -2 }, { 9, 10, -2 }, { 0, 10, 0 }, { 25, 10, -2 }, { 0, 10, 0 }, { -53, 10, -2 }, { 0, 10, 0 }, { 5, 10, -2 }, { -1, 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 { 36167, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 997, 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 { "14", "1 -0.53", "10 0.15", "11 0.15", "12 0.15", "16 0.45", "17 0.45", "2 -0.53", "3 -0.14", "4 -0.15", "5 -0.15", "6 0.08", "7 0.08", "8 -0.15", "9 0.14" } }, { 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 { "3", "1 1 donor", "1 2 donor", "6 3 4 5 6 7 8 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 18 } } }