PC-Compound ::= { id { id cid 78628 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 }, element { o, o, o, o, n, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 9, 9, 9 }, aid2 { 8, 9, 6, 14, 7, 15, 8, 6, 7, 8, 10, 11, 12, 13, 16, 17, 18 }, order { single, single, single, single, single, single, double, 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 }, conformers { { x { { 16514, 10, -4 }, { -8088, 10, -4 }, { -22553, 10, -4 }, { 9365, 10, -4 }, { -6039, 10, -4 }, { -8278, 10, -4 }, { -17786, 10, -4 }, { 6856, 10, -4 }, { 30009, 10, -4 }, { -592, 10, -4 }, { -18006, 10, -4 }, { -15038, 10, -4 }, { -25598, 10, -4 }, { 126, 10, -4 }, { -30334, 10, -4 }, { 36562, 10, -4 }, { 3278, 10, -3 }, { 3118, 10, -3 } }, y { { -3962, 10, -4 }, { -2366, 10, -3 }, { 14581, 10, -4 }, { 15736, 10, -4 }, { -751, 10, -4 }, { -14095, 10, -4 }, { 6778, 10, -4 }, { 4593, 10, -4 }, { 78, 10, -3 }, { -16755, 10, -4 }, { -14425, 10, -4 }, { 13548, 10, -4 }, { -8, 10, -3 }, { -22198, 10, -4 }, { 19456, 10, -4 }, { -7007, 10, -4 }, { 2709, 10, -4 }, { 9809, 10, -4 } }, z { { -3223, 10, -4 }, { 5209, 10, -4 }, { -6339, 10, -4 }, { 5953, 10, -4 }, { 249, 10, -4 }, { -5273, 10, -4 }, { 4517, 10, -4 }, { 1398, 10, -4 }, { -2491, 10, -4 }, { -12582, 10, -4 }, { -10276, 10, -4 }, { 12662, 10, -4 }, { 7939, 10, -4 }, { 10199, 10, -4 }, { -3141, 10, -4 }, { -6482, 10, -4 }, { 7917, 10, -4 }, { -8558, 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 "0001332400000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 134889, 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 { 25373, 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 { "12716758 59 18411419497151453242", "15310529 11 17458635501236826032", "16714656 1 18336551533865115412", "21040471 1 18410571756126786520", "23552423 10 18118403088517707004", "24536 1 18123453136623235408", "29004967 10 17774452684496252602", "5084963 1 18272086106514272993", "528862 383 17752759139275309962" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 15676, 10, -2 }, { 322, 10, -2 }, { 188, 10, -2 }, { 74, 10, -2 }, { 193, 10, -2 }, { 82, 10, -2 }, { 1, 10, -2 }, { -79, 10, -2 }, { 42, 10, -2 }, { -99, 10, -2 }, { -19, 10, -2 }, { -14, 10, -2 }, { -1, 10, -2 }, { 29, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 288995, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 985, 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 "2010.05.05" }, value ivec { 3, 6, 10, 9, 5, 2, 1, 8, 4, 7 } } } } }, 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 -0.43", "14 0.4", "15 0.4", "2 -0.68", "3 -0.68", "4 -0.57", "5 -0.66", "6 0.58", "7 0.58", "8 0.78", "9 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 "2012.05.21" }, value slist { "5", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 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 } }