PC-Compounds ::= { { id { id cid 189 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, element { o, o, o, o, n, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 9, 10, 10, 10 }, aid2 { 7, 9, 8, 19, 8, 9, 6, 14, 15, 7, 8, 11, 12, 13, 10, 16, 17, 18 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 5, top 7, bottom 8, below 11, 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, 19 }, conformers { { x { { -10026, 10, -4 }, { 15212, 10, -4 }, { 24499, 10, -4 }, { -27431, 10, -4 }, { 21901, 10, -4 }, { 12753, 10, -4 }, { -118, 10, -3 }, { 18246, 10, -4 }, { -22934, 10, -4 }, { -31038, 10, -4 }, { 12539, 10, -4 }, { -4925, 10, -4 }, { -931, 10, -4 }, { 22448, 10, -4 }, { 31312, 10, -4 }, { -31091, 10, -4 }, { -26913, 10, -4 }, { -41341, 10, -4 }, { 18639, 10, -4 } }, y { { -148, 10, -3 }, { -17657, 10, -4 }, { -5882, 10, -4 }, { 10393, 10, -4 }, { 17003, 10, -4 }, { 5836, 10, -4 }, { 9428, 10, -4 }, { -6154, 10, -4 }, { 369, 10, -4 }, { -11857, 10, -4 }, { 3535, 10, -4 }, { 18298, 10, -4 }, { 11524, 10, -4 }, { 19106, 10, -4 }, { 14463, 10, -4 }, { -13646, 10, -4 }, { -20469, 10, -4 }, { -10315, 10, -4 }, { -25558, 10, -4 } }, z { { 3189, 10, -4 }, { 5014, 10, -4 }, { -12057, 10, -4 }, { -6284, 10, -4 }, { 3622, 10, -4 }, { 5937, 10, -4 }, { 85, 10, -3 }, { -1552, 10, -4 }, { -9, 10, -2 }, { 2179, 10, -4 }, { 16648, 10, -4 }, { 611, 10, -3 }, { -9923, 10, -4 }, { -6336, 10, -4 }, { 6596, 10, -4 }, { 1296, 10, -3 }, { -3136, 10, -4 }, { -1151, 10, -4 }, { 317, 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 "000000BD00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 75991, 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 { 30504, 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 { "12897270 3 18335140890500672981", "12932741 1 18411133636876061293", "12932764 1 18334580122701835411", "19973954 147 18410853257132205553", "20201158 50 18411694353261969683", "20645477 70 18273209807661773527", "20653091 64 18272938202224256536", "20711985 344 17482847662097977044", "23552423 10 18335422374246763673", "29004967 10 18342735234440999569", "3248919 1 17846492621723192745" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 17734, 10, -2 }, { 469, 10, -2 }, { 154, 10, -2 }, { 81, 10, -2 }, { 258, 10, -2 }, { 1, 10, -1 }, { -11, 10, -2 }, { 57, 10, -2 }, { -51, 10, -2 }, { -49, 10, -2 }, { 14, 10, -2 }, { -27, 10, -2 }, { 6, 10, -2 }, { 49, 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 { 336759, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1088, 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 { 2, 12, 42, 28, 17, 21, 30, 40, 9, 41, 6, 10, 31, 32, 7, 18, 25, 34, 39, 38, 13, 19, 22, 14, 11, 37, 20, 36, 35, 23, 8, 29, 27, 26, 33, 4, 1, 3, 5, 16, 15, 24 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "13", "1 -0.43", "10 0.06", "14 0.36", "15 0.36", "19 0.5", "2 -0.65", "3 -0.57", "4 -0.57", "5 -0.99", "6 0.33", "7 0.28", "8 0.66", "9 0.66" } }, { 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 { "6", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "3 2 3 8 anion" } } }, count { heavy-atom 10, 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 } } }