PC-Compounds ::= { { id { id cid 67680 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, element { f, f, f, f, f, f, o, c, c, c, c, c, c, c, c, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12 }, aid2 { 14, 14, 14, 15, 15, 15, 13, 19, 10, 11, 14, 10, 12, 15, 16, 13, 17, 13, 18 }, order { single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, 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 }, conformers { { x { { -23482, 10, -4 }, { -32865, 10, -4 }, { -32694, 10, -4 }, { 2348, 10, -3 }, { 32869, 10, -4 }, { 3269, 10, -3 }, { 0, 10, 0 }, { -1208, 10, -3 }, { 1208, 10, -3 }, { 0, 10, 0 }, { -12079, 10, -4 }, { 12081, 10, -4 }, { 0, 10, 0 }, { -24996, 10, -4 }, { 24995, 10, -4 }, { 0, 10, 0 }, { -21515, 10, -4 }, { 21479, 10, -4 }, { -9202, 10, -4 } }, y { { -21074, 10, -4 }, { -4796, 10, -4 }, { -4674, 10, -4 }, { -21075, 10, -4 }, { -48, 10, -2 }, { -4673, 10, -4 }, { 34493, 10, -4 }, { -43, 10, -4 }, { -42, 10, -4 }, { -7016, 10, -4 }, { 13906, 10, -4 }, { 13907, 10, -4 }, { 20882, 10, -4 }, { -7498, 10, -4 }, { -7498, 10, -4 }, { -17883, 10, -4 }, { 19312, 10, -4 }, { 19375, 10, -4 }, { 37646, 10, -4 } }, z { { 5, 10, -4 }, { 10839, 10, -4 }, { -10905, 10, -4 }, { -2, 10, -4 }, { -10837, 10, -4 }, { 10907, 10, -4 }, { 2, 10, -4 }, { 2, 10, -4 }, { -7, 10, -4 }, { -3, 10, -4 }, { 2, 10, -4 }, { -5, 10, -4 }, { 0, 10, 0 }, { 7, 10, -4 }, { -6, 10, -4 }, { -3, 10, -4 }, { 6, 10, -4 }, { -7, 10, -4 }, { 5, 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 "0001086000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 212571, 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 { "1 1 17689435309683647229", "10130415 120 18334293171541615153", "12553582 1 18410860957686696943", "12716758 59 17907856202439527968", "16945 1 18410855460128187782", "17990270 104 18193836174515377115", "20201158 50 18335977631692478107", "20361792 2 18341893004355031549", "20645477 70 18049151474309393367", "20711985 344 18193266399764139417", "20871998 184 18128255588564782660", "20871998 22 18341618109289434022", "21524375 3 17185593516460198713", "2334 1 18410574019516983953", "23552423 10 18122911103413668829", "23557571 272 18200599094934837140", "23559900 14 18196082258466212498", "2748010 2 18411688894274426364", "5902787 121 18261667194179610666", "6338986 31 18339910567615505455", "7364860 26 18053667155004261249", "74978 22 18339361993434536447", "81228 2 18265331694620627696" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 25918, 10, -2 }, { 479, 10, -2 }, { 251, 10, -2 }, { 8, 10, -1 }, { 0, 10, 0 }, { 194, 10, -2 }, { 0, 10, 0 }, { -303, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -11, 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 { 553959, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1457, 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 "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 { "19", "1 -0.34", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.08", "14 1.16", "15 1.16", "16 0.15", "17 0.15", "18 0.15", "19 0.45", "2 -0.34", "3 -0.34", "4 -0.34", "5 -0.34", "6 -0.34", "7 -0.53", "8 -0.14", "9 -0.14" } }, { 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 { 2, 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 { "2", "1 7 donor", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 15, 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 2 } } }