PC-Compounds ::= { { id { id cid 7748 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14 }, element { br, o, o, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7 }, aid2 { 7, 4, 6, 6, 5, 8, 9, 10, 11, 12, 7, 13, 14 }, order { single, single, single, double, 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 }, conformers { { x { { 32615, 10, -4 }, { -7767, 10, -4 }, { 6414, 10, -4 }, { -19035, 10, -4 }, { -31744, 10, -4 }, { 4498, 10, -4 }, { 15019, 10, -4 }, { -18792, 10, -4 }, { -18646, 10, -4 }, { -40576, 10, -4 }, { -32047, 10, -4 }, { -3219, 10, -3 }, { 14164, 10, -4 }, { 14478, 10, -4 } }, y { { -1166, 10, -4 }, { -4639, 10, -4 }, { 13514, 10, -4 }, { 4188, 10, -4 }, { -4039, 10, -4 }, { 1438, 10, -4 }, { -9297, 10, -4 }, { 1053, 10, -3 }, { 10492, 10, -4 }, { 2409, 10, -4 }, { -1057, 10, -3 }, { -10532, 10, -4 }, { -15638, 10, -4 }, { -15116, 10, -4 } }, z { { -333, 10, -4 }, { 45, 10, -4 }, { 121, 10, -4 }, { -66, 10, -4 }, { -151, 10, -4 }, { 131, 10, -4 }, { 252, 10, -4 }, { 8866, 10, -4 }, { -9019, 10, -4 }, { -237, 10, -4 }, { -8936, 10, -4 }, { 8654, 10, -4 }, { -8596, 10, -4 }, { 9473, 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 "00001E4400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 4475, 10, -3 } }, { 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 { "11062470 55 18410292501595381394", "12932764 1 15554154883468019830", "14325111 11 18410575076094269318", "16714656 1 18342457015344800798", "21293036 1 18408327700445078278", "23552423 10 17972322806775212554", "29004967 10 18409170986976820146", "5460574 1 9295286144630664162" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 13826, 10, -2 }, { 515, 10, -2 }, { 101, 10, -2 }, { 61, 10, -2 }, { 37, 10, -2 }, { 15, 10, -2 }, { 0, 10, 0 }, { -71, 10, -2 }, { 8, 10, -2 }, { -17, 10, -2 }, { -1, 10, -2 }, { -7, 10, -2 }, { -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 { 236504, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 944, 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 "2012.02.08" }, value ivec { 1, 58, 37, 57, 44, 46, 56, 51, 43, 30, 45, 35, 3, 38, 24, 8, 21, 2, 50, 34, 33, 23, 18, 6, 25, 17, 20, 19, 40, 48, 22, 49, 4, 41, 47, 7, 16, 53, 42, 26, 5, 9, 52, 36, 11, 31, 12, 29, 27, 55, 10, 28, 14, 13, 32, 15, 54, 39 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 -0.23", "2 -0.43", "3 -0.57", "4 0.28", "6 0.66", "7 0.29" } }, { 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 { 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 { "2", "1 1 hydrophobe", "1 3 acceptor" } } }, 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 } } }