PC-Compounds ::= { { id { id cid 10486795 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9 }, element { o, o, o, c, c, h, h, h, h }, isotope { { aid 6, value 3 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4 }, aid2 { 4, 8, 5, 9, 5, 5, 6, 7 }, order { single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 4, above 1, top 5, bottom 6, below 7, parity clockwise, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9 }, conformers { { x { { -18877, 10, -4 }, { 1595, 10, -3 }, { 5455, 10, -4 }, { -7521, 10, -4 }, { 4994, 10, -4 }, { -7773, 10, -4 }, { -7835, 10, -4 }, { -18945, 10, -4 }, { 24274, 10, -4 } }, y { { 894, 10, -4 }, { -7195, 10, -4 }, { 13018, 10, -4 }, { -7524, 10, -4 }, { 808, 10, -4 }, { -14045, 10, -4 }, { -13486, 10, -4 }, { 5504, 10, -4 }, { -2005, 10, -4 } }, z { { 97, 10, -4 }, { 78, 10, -4 }, { -31, 10, -4 }, { -119, 10, -4 }, { -26, 10, -4 }, { 8654, 10, -4 }, { -9275, 10, -4 }, { 866, 10, -3 }, { 146, 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 "00A0040B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { -12888, 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 { 25434, 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 { "139733 1 9295278448170615010", "20096714 4 18267589189692406761", "21015797 1 8932519883885210038", "5460574 1 9223230749689896771", "5943 1 10944240423254926776" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 8529, 10, -2 }, { 186, 10, -2 }, { 107, 10, -2 }, { 55, 10, -2 }, { 49, 10, -2 }, { 2, 10, -1 }, { 0, 10, 0 }, { -2, 10, -1 }, { -1, 10, -2 }, { -24, 10, -2 }, { 0, 10, 0 }, { 1, 10, -2 }, { -2, 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 { 151962, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 555, 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, 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 { "7", "1 -0.68", "2 -0.65", "3 -0.57", "4 0.34", "5 0.66", "8 0.4", "9 0.5" } }, { 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 "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "5", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "3 2 3 5 anion" } } }, count { heavy-atom 5, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 1, covalent-unit 1, tautomers 1 } } }