PC-Compounds ::= { { id { id cid 71208 }, 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, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 6, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 12 }, aid2 { 6, 21, 5, 12, 4, 5, 8, 7, 10, 6, 9, 9, 13, 11, 14, 15, 16, 17, 18, 12, 19, 20 }, order { single, single, single, double, double, single, single, single, single, double, single, double, single, double, 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 { { -7757, 10, -4 }, { 15049, 10, -4 }, { 158, 10, -3 }, { -11187, 10, -4 }, { 2968, 10, -4 }, { -8613, 10, -4 }, { -22601, 10, -4 }, { 13235, 10, -4 }, { -21308, 10, -4 }, { -13115, 10, -4 }, { 25698, 10, -4 }, { 26051, 10, -4 }, { -32544, 10, -4 }, { 12914, 10, -4 }, { -30259, 10, -4 }, { -23721, 10, -4 }, { -8663, 10, -4 }, { -8646, 10, -4 }, { 34814, 10, -4 }, { 35508, 10, -4 }, { -16725, 10, -4 } }, y { { 283, 10, -2 }, { 12876, 10, -4 }, { -7107, 10, -4 }, { -12976, 10, -4 }, { 6931, 10, -4 }, { 14657, 10, -4 }, { -5009, 10, -4 }, { -14888, 10, -4 }, { 8824, 10, -4 }, { -2782, 10, -3 }, { -8792, 10, -4 }, { 5005, 10, -4 }, { -939, 10, -3 }, { -2575, 10, -3 }, { 14989, 10, -4 }, { -30575, 10, -4 }, { -32267, 10, -4 }, { -32296, 10, -4 }, { -14652, 10, -4 }, { 10325, 10, -4 }, { 32063, 10, -4 } }, z { { -13, 10, -4 }, { 0, 10, 0 }, { 3, 10, -4 }, { 6, 10, -4 }, { 1, 10, -4 }, { 3, 10, -4 }, { 7, 10, -4 }, { 2, 10, -4 }, { 5, 10, -4 }, { -16, 10, -4 }, { 1, 10, -4 }, { 0, 10, 0 }, { 4, 10, -4 }, { 3, 10, -4 }, { 2, 10, -4 }, { -9, 10, -4 }, { -8979, 10, -4 }, { 8924, 10, -4 }, { 1, 10, -4 }, { -1, 10, -4 }, { -14, 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 "0001162800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 363138, 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 { 20329, 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 { "10967382 1 18410855507409809763", "12423570 1 15591289085115780399", "12524768 44 18342182180071246063", "16945 1 18410855438848575590", "193761 8 15888840051422070982", "20871998 184 18200878473308358327", "21040471 1 18194683657567614816", "2334 1 18050286161191263522", "23402539 116 18271511057638115607", "23552423 10 18188772889151915278", "23559900 14 18271251526566958262", "241688 4 18266457787779464547", "2748010 2 18196089073808989654", "5084963 1 17986665970102686323", "528886 8 18411695529972200163", "66348 1 18410575058898614862" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 2361, 10, -1 }, { 328, 10, -2 }, { 267, 10, -2 }, { 6, 10, -1 }, { 127, 10, -2 }, { 5, 10, -2 }, { 0, 10, 0 }, { -31, 10, -2 }, { 0, 10, 0 }, { -109, 10, -2 }, { 0, 10, 0 }, { -1, 10, -2 }, { -3, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 519905, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 128, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.53", "10 0.14", "11 -0.15", "12 0.16", "13 0.15", "14 0.15", "15 0.15", "19 0.15", "2 -0.62", "20 0.15", "21 0.45", "4 -0.14", "5 0.31", "6 0.08", "7 -0.15", "8 -0.15", "9 -0.15" } }, { 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 { 0, 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 donor", "1 2 acceptor", "6 2 3 5 8 11 12 rings", "6 3 4 5 6 7 9 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 3 } } }