PC-Compound ::= { id { id cid 225358 }, 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 }, element { o, o, n, n, n, n, n, c, c, c, c, c, c, c, 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, 9, 9, 10, 10, 11, 11, 12 }, aid2 { 13, 14, 8, 9, 6, 13, 18, 7, 14, 19, 20, 21, 22, 23, 10, 13, 11, 14, 12, 15, 12, 16, 17 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 34835, 10, -4 }, { -34835, 10, -4 }, { -1, 10, -4 }, { 22372, 10, -4 }, { -22369, 10, -4 }, { 33602, 10, -4 }, { -33599, 10, -4 }, { 11487, 10, -4 }, { -11488, 10, -4 }, { 12025, 10, -4 }, { -12026, 10, -4 }, { -1, 10, -4 }, { 23739, 10, -4 }, { -23739, 10, -4 }, { 21396, 10, -4 }, { -21397, 10, -4 }, { 0, 10, 0 }, { 13275, 10, -4 }, { -13272, 10, -4 }, { 3278, 10, -3 }, { 32956, 10, -4 }, { -32797, 10, -4 }, { -32933, 10, -4 } }, y { { 3673, 10, -4 }, { 3669, 10, -4 }, { -1306, 10, -4 }, { -15896, 10, -4 }, { -15898, 10, -4 }, { -23944, 10, -4 }, { -23946, 10, -4 }, { 582, 10, -3 }, { 5821, 10, -4 }, { 19665, 10, -4 }, { 19667, 10, -4 }, { 26646, 10, -4 }, { -1985, 10, -4 }, { -1985, 10, -4 }, { 25127, 10, -4 }, { 2513, 10, -3 }, { 37505, 10, -4 }, { -20409, 10, -4 }, { -20409, 10, -4 }, { -29993, 10, -4 }, { -3007, 10, -3 }, { -29987, 10, -4 }, { -3008, 10, -3 } }, z { { 66, 10, -4 }, { -3, 10, -3 }, { -12, 10, -4 }, { -79, 10, -4 }, { 66, 10, -4 }, { 82, 10, -4 }, { -75, 10, -4 }, { -43, 10, -4 }, { 24, 10, -4 }, { -39, 10, -4 }, { 35, 10, -4 }, { 1, 10, -4 }, { -76, 10, -4 }, { 8, 10, -3 }, { -66, 10, -4 }, { 73, 10, -4 }, { 7, 10, -4 }, { -13, 10, -3 }, { 92, 10, -4 }, { 8244, 10, -4 }, { -8037, 10, -4 }, { -8244, 10, -4 }, { 8036, 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 "0003704E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 31358, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 43603, 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 { "15442244 35 18412549821106888281", "16945 1 18410575088958585381", "17990270 104 18265049317853278377", "20201158 50 18335980951686022947", "20281475 54 18410579487010013965", "20645477 70 17903062680025685375", "20711985 365 18193276286784025508", "20871998 184 17985541157038821652", "20871998 22 18411985779561633264", "21501502 16 18267590096289410232", "21501925 9 18195798789865021417", "23463225 33 18411984645727197015", "23530152 11 17112416069813212517", "23552423 10 18264211494372581693", "23559900 14 18267857295121590896", "2748010 2 18194114346609768941", "3312278 4 18410577300887491080", "7364860 26 18052819431634263057", "81228 2 18262801748477488992", "8809292 202 18335425621026093050" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 25147, 10, -2 }, { 539, 10, -2 }, { 287, 10, -2 }, { 57, 10, -2 }, { 0, 10, 0 }, { 2, 10, -1 }, { 0, 10, 0 }, { 405, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -5, 10, -2 }, { -1, 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 { 525122, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1409, 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 "2010.05.05" }, value ivec { 1, 9, 3, 8, 4, 5, 7, 2, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "23", "1 -0.57", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.54", "14 0.54", "15 0.15", "16 0.15", "17 0.15", "18 0.37", "19 0.37", "2 -0.57", "20 0.36", "21 0.36", "22 0.36", "23 0.36", "3 -0.62", "4 -0.42", "5 -0.42", "6 -0.73", "7 -0.73", "8 0.4", "9 0.4" } }, { 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 "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 6 donor", "1 7 donor", "6 3 8 9 10 11 12 rings" } } }, count { heavy-atom 14, 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 } }