PC-Compound ::= { id { id cid 152762 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, element { o, n, n, n, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 8, 8, 8, 9, 9 }, aid2 { 10, 5, 6, 7, 7, 10, 19, 7, 9, 8, 11, 12, 9, 13, 14, 10, 15, 16, 17, 18 }, order { double, single, single, single, single, single, single, double, single, single, 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, 19 }, conformers { { x { { -30508, 10, -4 }, { 7349, 10, -4 }, { -7824, 10, -4 }, { 15554, 10, -4 }, { -2924, 10, -4 }, { 21381, 10, -4 }, { 5086, 10, -4 }, { -16135, 10, -4 }, { 27037, 10, -4 }, { -19015, 10, -4 }, { -434, 10, -4 }, { -3798, 10, -4 }, { 23583, 10, -4 }, { 25308, 10, -4 }, { -15996, 10, -4 }, { -2438, 10, -3 }, { 31837, 10, -4 }, { 34418, 10, -4 }, { -9233, 10, -4 } }, y { { 6944, 10, -4 }, { -7201, 10, -4 }, { 11026, 10, -4 }, { 14087, 10, -4 }, { -16844, 10, -4 }, { -9716, 10, -4 }, { 6251, 10, -4 }, { -11819, 10, -4 }, { 4477, 10, -4 }, { 2795, 10, -4 }, { -2663, 10, -3 }, { -17983, 10, -4 }, { -13461, 10, -4 }, { -16703, 10, -4 }, { -12663, 10, -4 }, { -17975, 10, -4 }, { 5506, 10, -4 }, { 683, 10, -3 }, { 21014, 10, -4 } }, z { { -1318, 10, -4 }, { 574, 10, -4 }, { -355, 10, -4 }, { 64, 10, -4 }, { -2412, 10, -4 }, { -1052, 10, -4 }, { 208, 10, -4 }, { 3369, 10, -4 }, { 826, 10, -4 }, { 95, 10, -4 }, { 1826, 10, -4 }, { -13279, 10, -4 }, { -11105, 10, -4 }, { 639, 10, -3 }, { 14305, 10, -4 }, { -385, 10, -4 }, { 10622, 10, -4 }, { -6907, 10, -4 }, { -1536, 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 "000254BA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 22553, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20407, 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 { "14325111 11 18410855464644811597", "16945 1 18409732824443982410", "18185500 45 17332243607145163222", "21040471 1 18339080492176202116", "23235685 24 18411694370399562889", "23402655 69 18268978818483581349", "23552423 10 18188211021572515486", "241688 4 17187853012818056594", "2748010 2 18339083799258965079", "29004967 10 18409735066590958424", "5084963 1 18130504137119762779", "528886 8 18411695482722096779" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 18498, 10, -2 }, { 367, 10, -2 }, { 158, 10, -2 }, { 6, 10, -1 }, { 3, 10, -1 }, { 3, 10, -1 }, { 1, 10, -2 }, { -66, 10, -2 }, { 1, 10, -2 }, { 2, 10, -2 }, { -4, 10, -2 }, { 1, 10, -2 }, { 5, 10, -2 }, { 12, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 387206, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1055, 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 -0.57", "10 0.57", "19 0.37", "2 -0.79", "3 -0.49", "4 -0.7", "5 0.37", "6 0.37", "7 0.56", "8 0.06", "9 0.25" } }, { 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 { 1, 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 3 donor", "5 2 4 6 7 9 rings", "6 2 3 5 7 8 10 rings" } } }, count { heavy-atom 10, 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 3 } }