PC-Compounds ::= { { id { id cid 67477110 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { o, o, n, n, n, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 10 }, aid2 { 11, 20, 11, 5, 8, 9, 5, 6, 7, 8, 10, 12, 13, 14, 11, 15, 16, 17, 18, 19 }, order { single, single, double, single, single, single, double, single, single, double, 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 }, conformers { { x { { 38551, 10, -4 }, { 21042, 10, -4 }, { 3498, 10, -4 }, { -13802, 10, -4 }, { -682, 10, -4 }, { -17706, 10, -4 }, { -31748, 10, -4 }, { -6801, 10, -4 }, { 17406, 10, -4 }, { -35306, 10, -4 }, { 25546, 10, -4 }, { -38281, 10, -4 }, { -34008, 10, -4 }, { -5546, 10, -4 }, { 21201, 10, -4 }, { 18088, 10, -4 }, { -29263, 10, -4 }, { -45861, 10, -4 }, { -33528, 10, -4 }, { 43767, 10, -4 } }, y { { -4224, 10, -4 }, { -1132, 10, -3 }, { 5818, 10, -4 }, { 9426, 10, -4 }, { 11365, 10, -4 }, { 2595, 10, -4 }, { -1125, 10, -4 }, { 189, 10, -4 }, { 6218, 10, -4 }, { -14884, 10, -4 }, { -4058, 10, -4 }, { 6417, 10, -4 }, { -1131, 10, -4 }, { -4814, 10, -4 }, { 16238, 10, -4 }, { 4303, 10, -4 }, { -22768, 10, -4 }, { -17136, 10, -4 }, { -15141, 10, -4 }, { -10859, 10, -4 } }, z { { -3258, 10, -4 }, { 9366, 10, -4 }, { -3077, 10, -4 }, { 9191, 10, -4 }, { 8417, 10, -4 }, { -1992, 10, -4 }, { -4138, 10, -4 }, { -9967, 10, -4 }, { -6815, 10, -4 }, { 1676, 10, -4 }, { 596, 10, -4 }, { 409, 10, -4 }, { -14869, 10, -4 }, { -19466, 10, -4 }, { -459, 10, -3 }, { -17569, 10, -4 }, { -2935, 10, -4 }, { -133, 10, -4 }, { 1248, 10, -3 }, { 1743, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "04059E7600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 40933, 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 { 25429, 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 { "10219947 1 16845572036767040413", "10857977 72 17274821354891985717", "11062470 55 16515405153307948262", "11769659 78 18261385685149025423", "12162725 195 11527948967346334251", "124424 183 18201717358505761485", "12897270 3 16298106479740112654", "12932764 1 18113901533026023461", "14128692 85 18261673761300384159", "177051 138 18343021107543446519", "20201158 50 16298107562377826434", "20281407 28 18409163333587743619", "20645464 45 14333129671750054365", "21028194 46 8286197270875586989", "21293036 1 13912324598937247303", "22485316 2 18187357731571376271", "23402539 116 15140949656654510646" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 19969, 10, -2 }, { 581, 10, -2 }, { 117, 10, -2 }, { 95, 10, -2 }, { 46, 10, -2 }, { 24, 10, -2 }, { -4, 10, -2 }, { 259, 10, -2 }, { 34, 10, -2 }, { -33, 10, -2 }, { -23, 10, -2 }, { -1, 10, -2 }, { -11, 10, -2 }, { -23, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 400568, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1189, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 10, 20, 17, 15, 12, 18, 11, 7, 13, 6, 16, 3, 19, 9, 8, 5, 2, 4, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "12", "1 -0.65", "11 0.66", "14 0.15", "2 -0.57", "20 0.5", "3 0.31", "4 -0.23", "5 -0.42", "6 0.05", "7 0.18", "8 -0.3", "9 0.32" } }, { 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 { 3, 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 10 hydrophobe", "1 2 acceptor", "3 1 2 11 anion", "5 3 4 5 6 8 rings" } } }, count { heavy-atom 11, 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 } } }