PC-Compounds ::= { { id { id cid 54554306 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 }, element { f, f, o, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8 }, aid2 { 6, 7, 4, 8, 5, 6, 9, 7, 10, 11, 12, 13, 14, 15, 16, 17, 18 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 3, top 5, bottom 6, below 9, parity any, type tetrahedral } }, 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 }, conformers { { x { { 20626, 10, -4 }, { -26325, 10, -4 }, { 5009, 10, -4 }, { 2593, 10, -4 }, { -7515, 10, -4 }, { 15805, 10, -4 }, { -20636, 10, -4 }, { 10442, 10, -4 }, { -1639, 10, -4 }, { -9493, 10, -4 }, { -3393, 10, -4 }, { 2344, 10, -3 }, { 14447, 10, -4 }, { -27633, 10, -4 }, { -19259, 10, -4 }, { 1104, 10, -3 }, { 20559, 10, -4 }, { 3967, 10, -4 } }, y { { -12696, 10, -4 }, { 1959, 10, -4 }, { 9987, 10, -4 }, { -206, 10, -4 }, { -10162, 10, -4 }, { -701, 10, -3 }, { -351, 10, -3 }, { 21639, 10, -4 }, { 4179, 10, -4 }, { -17986, 10, -4 }, { -14961, 10, -4 }, { -151, 10, -4 }, { -14983, 10, -4 }, { -10879, 10, -4 }, { 4409, 10, -4 }, { 29401, 10, -4 }, { 1993, 10, -3 }, { 25335, 10, -4 } }, z { { -4142, 10, -4 }, { 5462, 10, -4 }, { -5653, 10, -4 }, { 403, 10, -3 }, { -1713, 10, -4 }, { 7261, 10, -4 }, { -5606, 10, -4 }, { 361, 10, -4 }, { 13159, 10, -4 }, { 5704, 10, -4 }, { -10669, 10, -4 }, { 10982, 10, -4 }, { 14632, 10, -4 }, { -9654, 10, -4 }, { -13021, 10, -4 }, { -7324, 10, -4 }, { 4114, 10, -4 }, { 8375, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03406EC200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 112995, 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 { 5074, 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 { "12932741 1 17604141623319992831", "16714656 1 18195526995660245262", "20096714 4 18265049330775129397", "20653091 64 18336259149687186971", "21040471 1 17614841146752414300", "23552423 10 18340760559055627959", "23552449 11 18189597466842954739", "24536 1 18196074745914316547", "29004967 10 18260824865209226330" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 14422, 10, -2 }, { 287, 10, -2 }, { 172, 10, -2 }, { 79, 10, -2 }, { 162, 10, -2 }, { 73, 10, -2 }, { -3, 10, -2 }, { -15, 10, -2 }, { -11, 10, -2 }, { -12, 10, -1 }, { 11, 10, -2 }, { 2, 10, -2 }, { -4, 10, -2 }, { -11, 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 { 260266, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 933, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 35, 29, 60, 59, 66, 57, 20, 33, 44, 64, 65, 67, 46, 8, 58, 45, 43, 36, 7, 53, 54, 27, 10, 47, 32, 63, 56, 51, 25, 6, 52, 15, 61, 39, 12, 18, 14, 37, 26, 49, 17, 21, 62, 28, 42, 13, 68, 5, 50, 30, 48, 24, 22, 4, 41, 23, 3, 40, 55, 16, 2, 11, 9, 31, 34, 19, 38 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "7", "1 -0.34", "2 -0.34", "3 -0.56", "4 0.28", "6 0.34", "7 0.34", "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 { 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 { "1", "1 3 acceptor" } } }, count { heavy-atom 8, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }