PC-Compounds ::= { { id { id cid 667509 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25 }, element { s, o, o, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 11, 11, 11, 12, 12, 12 }, aid2 { 13, 9, 10, 9, 13, 24, 10, 13, 25, 7, 8, 9, 10, 11, 14, 15, 12, 16, 17, 18, 19, 20, 21, 22, 23 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, 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, 20, 21, 22, 23, 24, 25 }, conformers { { x { { 376, 10, -2 }, { -2654, 10, -4 }, { -8068, 10, -4 }, { 15234, 10, -4 }, { 12532, 10, -4 }, { -7431, 10, -4 }, { -20629, 10, -4 }, { -10288, 10, -4 }, { 1666, 10, -4 }, { -129, 10, -3 }, { -18143, 10, -4 }, { -19557, 10, -4 }, { 21028, 10, -4 }, { -2739, 10, -3 }, { -2601, 10, -3 }, { -973, 10, -4 }, { -1478, 10, -3 }, { -12853, 10, -4 }, { -1251, 10, -3 }, { -27736, 10, -4 }, { -15256, 10, -4 }, { -2937, 10, -3 }, { -21458, 10, -4 }, { 21537, 10, -4 }, { 16851, 10, -4 } }, y { { -3687, 10, -4 }, { 24635, 10, -4 }, { -18875, 10, -4 }, { 1039, 10, -3 }, { -11332, 10, -4 }, { 107, 10, -3 }, { 5299, 10, -4 }, { -4132, 10, -4 }, { 13247, 10, -4 }, { -10508, 10, -4 }, { 11489, 10, -4 }, { -16091, 10, -4 }, { -1504, 10, -4 }, { -3169, 10, -4 }, { 12521, 10, -4 }, { -7012, 10, -4 }, { 3774, 10, -4 }, { 4708, 10, -4 }, { 20844, 10, -4 }, { 1388, 10, -3 }, { -24784, 10, -4 }, { -13902, 10, -4 }, { -19293, 10, -4 }, { 18023, 10, -4 }, { -19642, 10, -4 } }, z { { 163, 10, -4 }, { -5238, 10, -4 }, { 11799, 10, -4 }, { -3406, 10, -4 }, { 5091, 10, -4 }, { -1998, 10, -4 }, { 4613, 10, -4 }, { -16199, 10, -4 }, { -3461, 10, -4 }, { 5838, 10, -4 }, { 18183, 10, -4 }, { -15857, 10, -4 }, { 473, 10, -4 }, { 6195, 10, -4 }, { -1655, 10, -4 }, { -21243, 10, -4 }, { -22347, 10, -4 }, { 24948, 10, -4 }, { 17657, 10, -4 }, { 22912, 10, -4 }, { -10829, 10, -4 }, { -11589, 10, -4 }, { -26176, 10, -4 }, { -5698, 10, -4 }, { 9034, 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 "000A2F7500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 312206, 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 { 40637, 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 { "10702982 57 18271242720960802519", "12423570 1 16528298915513214565", "13024252 1 17603587391680495684", "137420 1 17693415464645684991", "14128692 85 18054767731820733471", "14713566 1 18059845152164035677", "14817 1 15682147881148665911", "14993402 34 18200582606323344341", "15557651 10 18057323881596326832", "16945 1 18117864129956312512", "18534176 82 15502367907322183606", "241688 4 18339343245374892192", "2748010 2 18044377368813753042", "369184 2 18333446521892263778", "430814 3 17700415775832761243", "5084963 1 18198342857776259513", "528886 8 18260821570974429089", "535629 181 18341325690672749950", "53812653 217 18194386806455082036" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 24968, 10, -2 }, { 37, 10, -1 }, { 194, 10, -2 }, { 145, 10, -2 }, { 416, 10, -2 }, { 23, 10, -2 }, { 12, 10, -2 }, { -41, 10, -2 }, { 22, 10, -2 }, { -107, 10, -2 }, { -24, 10, -2 }, { -86, 10, -2 }, { -17, 10, -2 }, { -8, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 500933, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1494, 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 { 1, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 -0.38", "10 0.57", "13 0.5", "2 -0.57", "24 0.37", "25 0.37", "3 -0.57", "4 -0.49", "5 -0.49", "6 0.12", "9 0.57" } }, { 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 { 26, 10, -1 } }, { 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 { "8", "1 1 acceptor", "1 11 hydrophobe", "1 12 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "6 4 5 6 9 10 13 rings" } } }, count { heavy-atom 13, 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 5 } } }