PC-Compounds ::= { { id { id cid 10955815 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14 }, element { i, o, n, c, c, c, c, c, c, c, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 7, 8, 8, 9 }, aid2 { 6, 4, 14, 10, 6, 8, 7, 9, 10, 7, 11, 9, 12, 13 }, order { single, single, single, triple, double, single, double, single, single, single, single, double, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14 }, conformers { { x { { -24685, 10, -4 }, { -28527, 10, -4 }, { 37296, 10, -4 }, { -15302, 10, -4 }, { 11963, 10, -4 }, { -11043, 10, -4 }, { 2589, 10, -4 }, { -5928, 10, -4 }, { 7704, 10, -4 }, { 25935, 10, -4 }, { 5998, 10, -4 }, { -9085, 10, -4 }, { 14889, 10, -4 }, { -29415, 10, -4 } }, y { { 22744, 10, -4 }, { -9693, 10, -4 }, { 4963, 10, -4 }, { -6376, 10, -4 }, { -471, 10, -4 }, { 6906, 10, -4 }, { 9859, 10, -4 }, { -16706, 10, -4 }, { -13753, 10, -4 }, { 2527, 10, -4 }, { 20196, 10, -4 }, { -27107, 10, -4 }, { -21916, 10, -4 }, { -19378, 10, -4 } }, z { { -13, 10, -4 }, { 13, 10, -4 }, { 3, 10, -4 }, { -1, 10, -4 }, { -1, 10, -4 }, { 7, 10, -4 }, { 8, 10, -4 }, { -8, 10, -4 }, { -9, 10, -4 }, { 1, 10, -4 }, { 12, 10, -4 }, { -12, 10, -4 }, { -14, 10, -4 }, { 8, 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 "00A72C2700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 195909, 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 { 20297, 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 { "11206711 2 18411976979427066125", "12932764 1 17561073731205692446", "13380535 21 18267877077023609365", "13380535 76 18266735784022510701", "14325111 11 18410856534286834112", "14897335 6 18266453209513300637", "16945 1 18338517546465182471", "193761 8 18194401083000460423", "20871998 184 18200318839180361879", "21040471 1 18266458715539898849", "21501502 16 18265889168585386635", "23402539 116 18342165722067765423", "23402655 69 18197480850215797909", "23552423 10 18189618254638044274", "23559900 14 18201159850713650262", "2748010 2 18267593411603138863", "5084963 1 18130509733456894248", "53812653 166 18271522013767417257", "6333449 129 18412823564625663717" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 20688, 10, -2 }, { 454, 10, -2 }, { 209, 10, -2 }, { 63, 10, -2 }, { 174, 10, -2 }, { 14, 10, -2 }, { 0, 10, 0 }, { -249, 10, -2 }, { 0, 10, 0 }, { -128, 10, -2 }, { 0, 10, 0 }, { -1, 10, -1 }, { -6, 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 { 411873, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1249, 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 "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.08", "10 0.48", "11 0.15", "12 0.15", "13 0.15", "14 0.45", "2 -0.53", "3 -0.56", "4 0.08", "5 0.07", "6 0.08", "7 -0.15", "8 -0.15", "9 -0.15" } }, { 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 { 0, 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 { "4", "1 1 hydrophobe", "1 2 donor", "1 3 acceptor", "6 4 5 6 7 8 9 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 } } }