PC-Compounds ::= { { id { id cid 349435 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, element { o, o, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 9, 9, 10, 10, 11, 11, 12 }, aid2 { 7, 8, 7, 8, 17, 5, 6, 9, 7, 13, 14, 8, 10, 11, 15, 12, 16, 12, 18, 19 }, order { double, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { -33256, 10, -4 }, { -6203, 10, -4 }, { -19433, 10, -4 }, { 3531, 10, -4 }, { -9823, 10, -4 }, { 4831, 10, -4 }, { -21857, 10, -4 }, { -7196, 10, -4 }, { 15147, 10, -4 }, { 17514, 10, -4 }, { 27784, 10, -4 }, { 28961, 10, -4 }, { -10569, 10, -4 }, { -10572, 10, -4 }, { 14385, 10, -4 }, { 18677, 10, -4 }, { -27663, 10, -4 }, { 36688, 10, -4 }, { 3879, 10, -3 } }, y { { -10931, 10, -4 }, { 26198, 10, -4 }, { 738, 10, -3 }, { -8483, 10, -4 }, { -15277, 10, -4 }, { 542, 10, -3 }, { -6248, 10, -4 }, { 13961, 10, -4 }, { -16362, 10, -4 }, { 11377, 10, -4 }, { -10452, 10, -4 }, { 3417, 10, -4 }, { -21648, 10, -4 }, { -21609, 10, -4 }, { -27211, 10, -4 }, { 22182, 10, -4 }, { 13346, 10, -4 }, { -16669, 10, -4 }, { 8038, 10, -4 } }, z { { -3, 10, -4 }, { 24, 10, -4 }, { -13, 10, -4 }, { 1, 10, -4 }, { 14, 10, -4 }, { -6, 10, -4 }, { -7, 10, -4 }, { -2, 10, -4 }, { 8, 10, -4 }, { -13, 10, -4 }, { 4, 10, -4 }, { -8, 10, -4 }, { -8881, 10, -4 }, { 8937, 10, -4 }, { 17, 10, -4 }, { -2, 10, -3 }, { -15, 10, -4 }, { 9, 10, -4 }, { -12, 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 "000554FB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 305058, 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 { 25394, 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 18266741474690680038", "11206711 2 18337114462454217070", "12032990 46 18410018766224019899", "12524768 44 18341899618541675502", "12897270 3 18410572872892123598", "13380535 76 17907852908104802877", "14325111 11 18410573976661834276", "161256 15 18413670231686693896", "16945 1 18410856521254219686", "17844478 74 18040442109244723507", "193761 8 17978509728518461767", "19973954 147 18339081463060409102", "20201158 50 18335418001769849675", "20871998 184 18201717306196033887", "21040471 1 18050568430963647328", "21501502 16 18338239245806718842", "2334 1 18410573980903969605", "23463225 33 18409449197657033910", "23552423 10 18260833665760622486", "23559900 14 17406838385396826270", "241688 4 18409730634021354193", "2748010 2 18410853244014766477", "5084963 1 18201156564098460642", "528886 8 18339920544967043298" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 23023, 10, -2 }, { 407, 10, -2 }, { 211, 10, -2 }, { 59, 10, -2 }, { 34, 10, -2 }, { 79, 10, -2 }, { 0, 10, 0 }, { -116, 10, -2 }, { 0, 10, 0 }, { 29, 10, -2 }, { 0, 10, 0 }, { -5, 10, -2 }, { -2, 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 { 501779, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1234, 10, -1 } } } } }, 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 -0.57", "10 -0.15", "11 -0.15", "12 -0.15", "15 0.15", "16 0.15", "17 0.37", "18 0.15", "19 0.15", "2 -0.57", "3 -0.49", "4 -0.14", "5 0.2", "6 0.09", "7 0.57", "8 0.54", "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 { 4, 10, -1 } }, { 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 { "5", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "6 3 4 5 6 7 8 rings", "6 4 6 9 10 11 12 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 } } }