PC-Compounds ::= { { id { id cid 8200 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31 }, element { o, o, o, o, o, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13 }, aid2 { 6, 7, 8, 10, 9, 11, 12, 30, 13, 31, 8, 14, 15, 9, 16, 17, 18, 19, 20, 21, 12, 22, 23, 13, 24, 25, 26, 27, 28, 29 }, order { single, single, single, single, single, single, single, single, single, single, 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, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31 }, conformers { { x { { -5, 10, -4 }, { 35653, 10, -4 }, { -35664, 10, -4 }, { 71326, 10, -4 }, { -71323, 10, -4 }, { 11752, 10, -4 }, { -11749, 10, -4 }, { 23911, 10, -4 }, { -23907, 10, -4 }, { 47411, 10, -4 }, { -47409, 10, -4 }, { 59569, 10, -4 }, { -59566, 10, -4 }, { 11922, 10, -4 }, { 11919, 10, -4 }, { -11924, 10, -4 }, { -11926, 10, -4 }, { 23673, 10, -4 }, { 23799, 10, -4 }, { -23675, 10, -4 }, { -23802, 10, -4 }, { 47573, 10, -4 }, { 47589, 10, -4 }, { -47576, 10, -4 }, { -47592, 10, -4 }, { 59515, 10, -4 }, { 59685, 10, -4 }, { -59513, 10, -4 }, { -59684, 10, -4 }, { 78909, 10, -4 }, { -78907, 10, -4 } }, y { { -3204, 10, -4 }, { 3736, 10, -4 }, { 3731, 10, -4 }, { -3198, 10, -4 }, { -3196, 10, -4 }, { 4803, 10, -4 }, { 4792, 10, -4 }, { -426, 10, -3 }, { -4273, 10, -4 }, { -4266, 10, -4 }, { -4262, 10, -4 }, { 4796, 10, -4 }, { 48, 10, -2 }, { 11268, 10, -4 }, { 11277, 10, -4 }, { 11268, 10, -4 }, { 11259, 10, -4 }, { -10836, 10, -4 }, { -10626, 10, -4 }, { -10847, 10, -4 }, { -10637, 10, -4 }, { -10498, 10, -4 }, { -10972, 10, -4 }, { -10495, 10, -4 }, { -10969, 10, -4 }, { 11573, 10, -4 }, { 10901, 10, -4 }, { 11577, 10, -4 }, { 10905, 10, -4 }, { 2888, 10, -4 }, { 2888, 10, -4 } }, z { { 0, 10, 0 }, { -187, 10, -4 }, { 187, 10, -4 }, { 23, 10, -3 }, { -23, 10, -3 }, { 7, 10, -4 }, { -7, 10, -4 }, { 13, 10, -4 }, { -13, 10, -4 }, { 32, 10, -4 }, { -32, 10, -4 }, { -195, 10, -4 }, { 195, 10, -4 }, { -8852, 10, -4 }, { 8858, 10, -4 }, { -8857, 10, -4 }, { 885, 10, -3 }, { -8761, 10, -4 }, { 8943, 10, -4 }, { 8763, 10, -4 }, { -8945, 10, -4 }, { 9057, 10, -4 }, { -8645, 10, -4 }, { -9055, 10, -4 }, { 8644, 10, -4 }, { 8407, 10, -4 }, { -9285, 10, -4 }, { -8406, 10, -4 }, { 9286, 10, -4 }, { 71, 10, -4 }, { -71, 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 "0000200800000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 207113, 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 { 35525, 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 { "12091667 2 18334013891936712345", "12815109 37 18410856563934763365", "13533116 47 16660631931013738976", "14251764 46 18410573989446431434", "17834076 25 18410575084663078919", "20767249 213 18411138047501421621", "23402539 116 17846774122649126869", "23521765 1 18341894095129018375", "33684 2 18410572881350143819", "42788 4 18410575088958169637", "4463277 17 18410573989446801700", "8209 1 18410573985151457644" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 23819, 10, -2 }, { 1967, 10, -2 }, { 76, 10, -2 }, { 58, 10, -2 }, { 0, 10, 0 }, { 1, 10, -2 }, { 0, 10, 0 }, { -54, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -2, 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 { 428654, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1537, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 5, 19, 1, 13, 4, 24, 35, 47, 64, 70, 46, 48, 59, 45, 33, 6, 26, 50, 39, 54, 71, 40, 2, 20, 38, 9, 21, 27, 51, 42, 15, 66, 68, 30, 49, 12, 16, 22, 60, 17, 18, 57, 43, 58, 69, 52, 53, 7, 31, 65, 32, 44, 67, 11, 25, 29, 34, 10, 41, 14, 23, 8, 63, 62, 37, 61, 56, 55, 28, 3, 36 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "15", "1 -0.56", "10 0.28", "11 0.28", "12 0.28", "13 0.28", "2 -0.56", "3 -0.56", "30 0.4", "31 0.4", "4 -0.68", "5 -0.68", "6 0.28", "7 0.28", "8 0.28", "9 0.28" } }, { 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 { 1, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor" } } }, count { heavy-atom 13, 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 } } }