PC-Compounds ::= { { id { id cid 80865 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 11, 11, 11, 12, 12, 12 }, aid2 { 5, 7, 5, 8, 10, 11, 10, 6, 9, 10, 13, 14, 8, 15, 16, 17, 18, 19, 20, 21, 12, 22, 23, 24, 25, 26 }, order { single, single, single, single, single, single, double, 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 }, conformers { { x { { 9567, 10, -4 }, { 18997, 10, -4 }, { -16794, 10, -4 }, { -10017, 10, -4 }, { 14775, 10, -4 }, { 375, 10, -3 }, { 13399, 10, -4 }, { 13617, 10, -4 }, { 26826, 10, -4 }, { -8263, 10, -4 }, { -2877, 10, -3 }, { -37086, 10, -4 }, { 7261, 10, -4 }, { 465, 10, -4 }, { 6343, 10, -4 }, { 23361, 10, -4 }, { 19918, 10, -4 }, { 3591, 10, -4 }, { 24154, 10, -4 }, { 34695, 10, -4 }, { 31146, 10, -4 }, { -34447, 10, -4 }, { -26165, 10, -4 }, { -46337, 10, -4 }, { -31465, 10, -4 }, { -39614, 10, -4 } }, y { { 10724, 10, -4 }, { -324, 10, -3 }, { -1708, 10, -4 }, { -15124, 10, -4 }, { -2401, 10, -4 }, { -12611, 10, -4 }, { 185, 10, -2 }, { 8456, 10, -4 }, { -4948, 10, -4 }, { -10219, 10, -4 }, { 1563, 10, -4 }, { 11008, 10, -4 }, { -22788, 10, -4 }, { -12474, 10, -4 }, { 26679, 10, -4 }, { 22636, 10, -4 }, { 11574, 10, -4 }, { 6324, 10, -4 }, { -4106, 10, -4 }, { 2428, 10, -4 }, { -14838, 10, -4 }, { -7593, 10, -4 }, { 638, 10, -3 }, { 13729, 10, -4 }, { 20135, 10, -4 }, { 64, 10, -2 } }, z { { -7427, 10, -4 }, { 8939, 10, -4 }, { -4903, 10, -4 }, { 12602, 10, -4 }, { -4769, 10, -4 }, { -7277, 10, -4 }, { 3911, 10, -4 }, { 15103, 10, -4 }, { -13735, 10, -4 }, { 1534, 10, -4 }, { 2218, 10, -4 }, { -6196, 10, -4 }, { -5169, 10, -4 }, { -17743, 10, -4 }, { 5558, 10, -4 }, { 2002, 10, -4 }, { 23474, 10, -4 }, { 18901, 10, -4 }, { -24321, 10, -4 }, { -11787, 10, -4 }, { -11879, 10, -4 }, { 4218, 10, -4 }, { 11709, 10, -4 }, { -1038, 10, -4 }, { -8432, 10, -4 }, { -15802, 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 "00013BE100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 198906, 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 { 20338, 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 { "12423570 1 13872398454231290852", "12725867 57 17917711245465951764", "12932764 1 18410295822148744959", "13571099 52 17773857856794498193", "13839132 238 18118684550403975868", "14648413 74 18264500648613544244", "15775835 57 17167868547565062093", "16945 1 18271530796996356927", "18186145 218 18273495650704307933", "201361 129 15285644256913599404", "20233049 118 18187365381045547156", "20653085 51 18201725071939931899", "21130352 189 18272937111202453072", "21922407 69 15721070815962509702", "21947302 44 18130499816551630393", "230 275 18342166770034406689", "2748010 2 18199475543731338695", "3060560 45 17845644838250059199", "5084963 1 18341060708549901111" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 22348, 10, -2 }, { 444, 10, -2 }, { 16, 10, -1 }, { 128, 10, -2 }, { 429, 10, -2 }, { 39, 10, -2 }, { -24, 10, -2 }, { 87, 10, -2 }, { 137, 10, -2 }, { -49, 10, -2 }, { -1, 10, -1 }, { -29, 10, -2 }, { -6, 10, -2 }, { 76, 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 { 441011, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1345, 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 "2012.02.08" }, value ivec { 1, 33, 13, 41, 18, 10, 8, 2, 4, 12, 17, 19, 35, 43, 31, 30, 11, 42, 29, 6, 16, 27, 32, 23, 15, 38, 37, 21, 36, 5, 3, 40, 26, 9, 34, 14, 28, 20, 25, 24, 7, 39, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 -0.56", "10 0.66", "11 0.28", "2 -0.56", "3 -0.43", "4 -0.57", "5 0.56", "6 0.06", "7 0.28", "8 0.28" } }, { 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 { 5, 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 { "4", "1 1 acceptor", "1 2 acceptor", "1 4 acceptor", "5 1 2 5 7 8 rings" } } }, count { heavy-atom 12, 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 } } }