PC-Compounds ::= { { id { id cid 99884 }, 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, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8 }, aid2 { 9, 17, 9, 10, 18, 10, 6, 7, 8, 9, 11, 12, 13, 14, 15, 10, 16 }, order { single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 5, ltop 6, lbottom 7, right 8, rtop 10, rbottom 16, parity any, type planar } }, 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 { { -29818, 10, -4 }, { -26045, 10, -4 }, { 31661, 10, -4 }, { 26553, 10, -4 }, { -103, 10, -4 }, { -13989, 10, -4 }, { 2802, 10, -4 }, { 9506, 10, -4 }, { -23737, 10, -4 }, { 2317, 10, -3 }, { -13731, 10, -4 }, { -17784, 10, -4 }, { 1301, 10, -3 }, { -3702, 10, -4 }, { 991, 10, -4 }, { 742, 10, -3 }, { -3614, 10, -3 }, { 40929, 10, -4 } }, y { { 13242, 10, -4 }, { -8439, 10, -4 }, { 12179, 10, -4 }, { -8316, 10, -4 }, { -2391, 10, -4 }, { 1491, 10, -4 }, { -17175, 10, -4 }, { 6085, 10, -4 }, { 1191, 10, -4 }, { 2134, 10, -4 }, { 11642, 10, -4 }, { -4942, 10, -4 }, { -19354, 10, -4 }, { -22091, 10, -4 }, { -21885, 10, -4 }, { 16757, 10, -4 }, { 13163, 10, -4 }, { 1008, 10, -3 } }, z { { 3178, 10, -4 }, { 8742, 10, -4 }, { -629, 10, -4 }, { 7884, 10, -4 }, { -5584, 10, -4 }, { -10029, 10, -4 }, { -6284, 10, -4 }, { -1455, 10, -4 }, { 156, 10, -3 }, { 2617, 10, -4 }, { -14193, 10, -4 }, { -18035, 10, -4 }, { -9559, 10, -4 }, { -13607, 10, -4 }, { 3431, 10, -4 }, { -1364, 10, -4 }, { 10679, 10, -4 }, { 1806, 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 "0001862C00000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 17337, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35638, 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 { "10857977 72 17095797814900435356", "12716758 59 14261349180222108974", "12897270 3 9079122162983919762", "12932764 1 16917063382258576438", "14128692 85 12108087568737951927", "14325111 11 18413388747898463668", "14390081 3 14549016580750835011", "15775835 57 17775564243127615777", "20653085 51 14907626760557811458", "21028194 46 17775283888979074814", "21040471 1 18130782395392945598", "29004967 10 17095514102535861852", "3248919 1 18336254687136921454" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 18232, 10, -2 }, { 479, 10, -2 }, { 134, 10, -2 }, { 9, 10, -1 }, { 33, 10, -2 }, { 29, 10, -2 }, { 3, 10, -2 }, { -148, 10, -2 }, { -125, 10, -2 }, { 8, 10, -2 }, { 6, 10, -2 }, { -2, 10, -1 }, { 14, 10, -2 }, { -9, 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 { 352007, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1106, 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 { 4, 10, 9, 11, 6, 8, 7, 2, 5, 3, 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 { "13", "1 -0.65", "10 0.71", "16 0.15", "17 0.5", "18 0.5", "2 -0.57", "3 -0.65", "4 -0.57", "5 -0.28", "6 0.2", "7 0.14", "8 -0.14", "9 0.66" } }, { 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 { 3, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 hydrophobe", "3 1 2 9 anion", "3 3 4 10 anion" } } }, count { heavy-atom 10, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }