PC-Compounds ::= { { id { id cid 22648392 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { o, o, o, o, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9 }, aid2 { 5, 18, 7, 19, 8, 20, 9, 21, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 }, order { 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 }, conformers { { x { { 11922, 10, -4 }, { -667, 10, -4 }, { 25279, 10, -4 }, { -32255, 10, -4 }, { 518, 10, -3 }, { -9675, 10, -4 }, { 7542, 10, -4 }, { 1164, 10, -3 }, { -18966, 10, -4 }, { -13352, 10, -4 }, { -10557, 10, -4 }, { 5023, 10, -4 }, { 17949, 10, -4 }, { 11393, 10, -4 }, { 6552, 10, -4 }, { -18808, 10, -4 }, { -16334, 10, -4 }, { 21436, 10, -4 }, { 1148, 10, -4 }, { 28865, 10, -4 }, { -37977, 10, -4 } }, y { { -3037, 10, -4 }, { -22553, 10, -4 }, { 10637, 10, -4 }, { 6175, 10, -4 }, { 196, 10, -4 }, { 2051, 10, -4 }, { -11436, 10, -4 }, { 12981, 10, -4 }, { 4986, 10, -4 }, { -6735, 10, -4 }, { 10169, 10, -4 }, { -8509, 10, -4 }, { -14844, 10, -4 }, { 20981, 10, -4 }, { 16412, 10, -4 }, { -3081, 10, -4 }, { 1439, 10, -3 }, { -3713, 10, -4 }, { -29539, 10, -4 }, { 19006, 10, -4 }, { 8056, 10, -4 } }, z { { 15134, 10, -4 }, { -3527, 10, -4 }, { -6059, 10, -4 }, { -188, 10, -4 }, { 2858, 10, -4 }, { 6579, 10, -4 }, { -6923, 10, -4 }, { -2743, 10, -4 }, { -5131, 10, -4 }, { 12057, 10, -4 }, { 13939, 10, -4 }, { -17173, 10, -4 }, { -6677, 10, -4 }, { 4734, 10, -4 }, { -118, 10, -2 }, { -12511, 10, -4 }, { -1005, 10, -3 }, { 13228, 10, -4 }, { -10042, 10, -4 }, { -9472, 10, -4 }, { -7822, 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 "0159964800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 191589, 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 { 40606, 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 { "137420 1 8135360450428557774", "14128692 85 17557715667796197294", "20653085 51 18118701034715532284", "21040471 1 18271235131421261594", "23235685 24 18342457058178552557", "23552423 10 18126570011960078509", "23552449 11 17896593994977706249", "24536 1 18338794490636478881", "29004967 10 18194960734471492699", "5084963 1 18131631153760339277", "5943 1 13194025935996372874", "68250623 7 18041844033714824570" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 16174, 10, -2 }, { 308, 10, -2 }, { 16, 10, -1 }, { 99, 10, -2 }, { 208, 10, -2 }, { 88, 10, -2 }, { 28, 10, -2 }, { -145, 10, -2 }, { -42, 10, -2 }, { -49, 10, -2 }, { -37, 10, -2 }, { -28, 10, -2 }, { 6, 10, -2 }, { -12, 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 { 297382, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1023, 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, 39, 57, 51, 7, 4, 38, 33, 23, 13, 48, 47, 16, 14, 54, 41, 25, 29, 45, 44, 46, 60, 10, 30, 9, 34, 43, 37, 19, 58, 17, 12, 2, 27, 59, 6, 42, 52, 5, 24, 49, 3, 56, 36, 31, 21, 11, 20, 40, 8, 53, 35, 18, 15, 50, 22, 55, 26, 28, 32 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "12", "1 -0.68", "18 0.4", "19 0.4", "2 -0.68", "20 0.4", "21 0.4", "3 -0.68", "4 -0.68", "5 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 { 4, 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 { "8", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor" } } }, count { heavy-atom 9, 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 } } }