PC-Compounds ::= { { id { id cid 273 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { n, n, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7 }, aid2 { 6, 18, 19, 7, 20, 21, 4, 5, 8, 9, 6, 10, 11, 7, 12, 13, 14, 15, 16, 17 }, order { 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 }, conformers { { x { { -37146, 10, -4 }, { 37145, 10, -4 }, { 1, 10, -4 }, { -12638, 10, -4 }, { 12638, 10, -4 }, { -25228, 10, -4 }, { 25228, 10, -4 }, { 61, 10, -4 }, { -6, 10, -3 }, { -12636, 10, -4 }, { -12557, 10, -4 }, { 12635, 10, -4 }, { 12557, 10, -4 }, { -25397, 10, -4 }, { -25436, 10, -4 }, { 254, 10, -2 }, { 25434, 10, -4 }, { -37024, 10, -4 }, { -36987, 10, -4 }, { 37022, 10, -4 }, { 36988, 10, -4 } }, y { { 3527, 10, -4 }, { 3527, 10, -4 }, { -4853, 10, -4 }, { 3774, 10, -4 }, { 3774, 10, -4 }, { -4874, 10, -4 }, { -4874, 10, -4 }, { -11366, 10, -4 }, { -11365, 10, -4 }, { 1011, 10, -3 }, { 10475, 10, -4 }, { 10112, 10, -4 }, { 10472, 10, -4 }, { -11113, 10, -4 }, { -1158, 10, -3 }, { -11113, 10, -4 }, { -1158, 10, -3 }, { 9445, 10, -4 }, { 9885, 10, -4 }, { 9446, 10, -4 }, { 9884, 10, -4 } }, z { { -57, 10, -4 }, { 6, 10, -3 }, { -1, 10, -4 }, { -115, 10, -4 }, { 112, 10, -4 }, { 143, 10, -4 }, { -142, 10, -4 }, { -8826, 10, -4 }, { 8825, 10, -4 }, { -9075, 10, -4 }, { 8576, 10, -4 }, { 9071, 10, -4 }, { -858, 10, -3 }, { 9144, 10, -4 }, { -8514, 10, -4 }, { -9141, 10, -4 }, { 8514, 10, -4 }, { -8356, 10, -4 }, { 7911, 10, -4 }, { 8359, 10, -4 }, { -7908, 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 "0000011100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { -72366, 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 { "11062470 55 18410856563940057601", "14325111 11 18410855460133605442", "14390081 3 18411416202531845977", "5460574 1 9223231845017216610" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 13409, 10, -2 }, { 625, 10, -2 }, { 77, 10, -2 }, { 59, 10, -2 }, { 0, 10, 0 }, { 4, 10, -2 }, { 0, 10, 0 }, { -5, 10, -1 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 1, 10, -2 }, { 1, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 229332, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 879, 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 "2012.02.08" }, value ivec { 1, 15, 16, 8, 13, 10, 5, 17, 2, 14, 9, 7, 6, 12, 3, 11, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 -0.99", "18 0.36", "19 0.36", "2 -0.99", "20 0.36", "21 0.36", "6 0.27", "7 0.27" } }, { 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 { 4, 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 cation", "1 1 donor", "1 2 cation", "1 2 donor" } } }, count { heavy-atom 7, 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 1 } } }