PC-Compounds ::= { { id { id cid 7276 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 }, element { o, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9 }, aid2 { 2, 3, 3, 4, 10, 11, 12, 5, 6, 7, 13, 8, 14, 9, 15, 9, 16, 17 }, order { single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 2, above 1, top 3, bottom 4, below 10, parity any, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 }, conformers { { x { { 254, 10, -2 }, { 1686, 10, -3 }, { 26168, 10, -4 }, { 2261, 10, -4 }, { -3056, 10, -4 }, { -6087, 10, -4 }, { -16722, 10, -4 }, { -19753, 10, -4 }, { -25069, 10, -4 }, { 19686, 10, -4 }, { 35014, 10, -4 }, { 22184, 10, -4 }, { 3239, 10, -4 }, { -2044, 10, -4 }, { -20867, 10, -4 }, { -26254, 10, -4 }, { -3571, 10, -3 } }, y { { 7357, 10, -4 }, { -3364, 10, -4 }, { -4769, 10, -4 }, { -1557, 10, -4 }, { 11268, 10, -4 }, { -12696, 10, -4 }, { 12955, 10, -4 }, { -1101, 10, -3 }, { 1815, 10, -4 }, { -8519, 10, -4 }, { -10884, 10, -4 }, { -4598, 10, -4 }, { 20095, 10, -4 }, { -22731, 10, -4 }, { 22941, 10, -4 }, { -19682, 10, -4 }, { 3128, 10, -4 } }, z { { 803, 10, -4 }, { 4813, 10, -4 }, { -6805, 10, -4 }, { 243, 10, -3 }, { 1083, 10, -4 }, { 1544, 10, -4 }, { -1147, 10, -4 }, { -688, 10, -4 }, { -2033, 10, -4 }, { 13945, 10, -4 }, { -556, 10, -3 }, { -1687, 10, -3 }, { 18, 10, -2 }, { 2577, 10, -4 }, { -2179, 10, -4 }, { -1378, 10, -4 }, { -3767, 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 "00001C6C00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 199064, 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 { 10148, 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 { "10857977 72 18339631364697431161", "12716758 59 18411699850777865162", "12897270 3 18411419509772617550", "12932764 1 17967531246701630808", "13024252 1 17530687614843652315", "14325111 11 18410011000854232656", "14390081 3 18409726266113434400", "16714656 1 18410573981093886663", "16945 1 18409163303354089587", "19973954 147 18412547621682835848", "20201158 50 18059859424372177958", "20645464 45 17988063565561945738", "20653085 51 18263658289478304976", "21040471 1 18265889151373739105", "21293036 1 18336252518679558199", "23552423 10 18260830354277826098", "2748010 2 18049434039885407007", "29004967 10 16559029389526038546", "369184 2 18409164406981356099", "5084963 1 18271525308091384800" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 17935, 10, -2 }, { 379, 10, -2 }, { 136, 10, -2 }, { 7, 10, -1 }, { 141, 10, -2 }, { 3, 10, -2 }, { -2, 10, -2 }, { 4, 10, -2 }, { -54, 10, -2 }, { -53, 10, -2 }, { 1, 10, -2 }, { 15, 10, -2 }, { -4, 10, -2 }, { 9, 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 { 376002, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1024, 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 { 2, 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 { "17", "1 -0.3", "10 0.1", "11 0.1", "12 0.1", "13 0.15", "14 0.15", "15 0.15", "16 0.15", "17 0.15", "2 0.08", "3 -0.05", "4 -0.03", "5 -0.15", "6 -0.15", "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 { 16, 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 { "2", "1 1 acceptor", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 9, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }