PC-Compound ::= { id { id cid 904 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, element { o, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 10, 10, 10 }, aid2 { 9, 3, 9, 13, 4, 5, 6, 11, 7, 12, 8, 14, 8, 15, 16, 10, 17, 18, 19 }, order { double, single, single, single, double, single, single, single, double, single, double, 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 { { 22892, 10, -4 }, { 11479, 10, -4 }, { -1984, 10, -4 }, { -5543, 10, -4 }, { -11883, 10, -4 }, { -19003, 10, -4 }, { -25344, 10, -4 }, { -28903, 10, -4 }, { 22721, 10, -4 }, { 35568, 10, -4 }, { 1541, 10, -4 }, { -9256, 10, -4 }, { 1325, 10, -3 }, { -21789, 10, -4 }, { -33053, 10, -4 }, { -39383, 10, -4 }, { 36172, 10, -4 }, { 44113, 10, -4 }, { 35924, 10, -4 } }, y { { 13289, 10, -4 }, { -7341, 10, -4 }, { -3677, 10, -4 }, { 981, 10, -3 }, { -13502, 10, -4 }, { 13471, 10, -4 }, { -9842, 10, -4 }, { 3645, 10, -4 }, { 1023, 10, -4 }, { -6877, 10, -4 }, { 17975, 10, -4 }, { -24051, 10, -4 }, { -17365, 10, -4 }, { 2397, 10, -3 }, { -17491, 10, -4 }, { 6495, 10, -4 }, { -12946, 10, -4 }, { -61, 10, -4 }, { -13386, 10, -4 } }, z { { 15, 10, -4 }, { 2, 10, -4 }, { 6, 10, -4 }, { -1, 10, -4 }, { 8, 10, -4 }, { -6, 10, -4 }, { 1, 10, -4 }, { -6, 10, -4 }, { -9, 10, -4 }, { -1, 10, -3 }, { -5, 10, -4 }, { 11, 10, -4 }, { 4, 10, -4 }, { -11, 10, -4 }, { 0, 10, 0 }, { -12, 10, -4 }, { 9068, 10, -4 }, { -308, 10, -4 }, { -8792, 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 "0000038800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 272476, 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 { 15223, 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 18339353179802819233", "12032990 46 18337115660945654339", "12897270 3 18411136943700107854", "12932764 1 17385715885655749120", "13024252 1 15719396122773291843", "14144814 61 18336544932769328954", "14325111 11 18410575089142779456", "14390081 3 18412542119592145033", "15775835 57 18115311068283225912", "16945 1 18410575054804055651", "19973954 147 18411139160103952420", "20201158 50 18272652316158019974", "20645464 45 18130512950551020143", "20871998 184 18201443648424208087", "23402539 116 18201145582167680869", "23552423 10 18188208809437400774", "3248919 1 17131841962174596206", "369184 2 18334293180041872331", "5084963 1 18343301457285919024", "6333449 129 18413105052666267095" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 19494, 10, -2 }, { 51, 10, -1 }, { 144, 10, -2 }, { 6, 10, -1 }, { 307, 10, -2 }, { 12, 10, -2 }, { 0, 10, 0 }, { -27, 10, -2 }, { 0, 10, 0 }, { -38, 10, -2 }, { 0, 10, 0 }, { -3, 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 { 399229, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1122, 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, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "16", "1 -0.57", "10 0.06", "11 0.15", "12 0.15", "13 0.37", "14 0.15", "15 0.15", "16 0.15", "2 -0.55", "3 0.12", "4 -0.15", "5 -0.15", "6 -0.15", "7 -0.15", "8 -0.15", "9 0.57" } }, { 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 { 2, 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 { "3", "1 1 acceptor", "1 2 donor", "6 3 4 5 6 7 8 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 2 } }