PC-Compounds ::= { { id { id cid 10236 }, 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, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 10, 10, 11, 11, 12, 12, 13 }, aid2 { 5, 18, 5, 19, 8, 9, 8, 9, 7, 8, 10, 9, 11, 12, 14, 13, 15, 13, 16, 17 }, order { single, single, single, single, double, double, single, single, single, single, double, 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 { { -25241, 10, -4 }, { -25256, 10, -4 }, { -11023, 10, -4 }, { -11021, 10, -4 }, { -17435, 10, -4 }, { 5809, 10, -4 }, { 581, 10, -3 }, { -7943, 10, -4 }, { -7943, 10, -4 }, { 17563, 10, -4 }, { 17564, 10, -4 }, { 29558, 10, -4 }, { 29559, 10, -4 }, { 17595, 10, -4 }, { 17596, 10, -4 }, { 39023, 10, -4 }, { 39025, 10, -4 }, { -26204, 10, -4 }, { -27158, 10, -4 } }, y { { 555, 10, -4 }, { -551, 10, -4 }, { -2373, 10, -3 }, { 23729, 10, -4 }, { 0, 10, 0 }, { -6956, 10, -4 }, { 6954, 10, -4 }, { -11959, 10, -4 }, { 11958, 10, -4 }, { -14215, 10, -4 }, { 14214, 10, -4 }, { -7041, 10, -4 }, { 7041, 10, -4 }, { -25055, 10, -4 }, { 25054, 10, -4 }, { -12383, 10, -4 }, { 12383, 10, -4 }, { -8459, 10, -4 }, { -9866, 10, -4 } }, z { { -11664, 10, -4 }, { 11652, 10, -4 }, { -137, 10, -4 }, { 139, 10, -4 }, { -2, 10, -4 }, { -42, 10, -4 }, { 58, 10, -4 }, { -86, 10, -4 }, { 89, 10, -4 }, { -98, 10, -4 }, { 103, 10, -4 }, { -55, 10, -4 }, { 44, 10, -4 }, { -178, 10, -4 }, { 177, 10, -4 }, { -98, 10, -4 }, { 74, 10, -4 }, { -15168, 10, -4 }, { 13674, 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 "000027FC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 24019, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 40767, 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 { "11206711 2 18337671893343261380", "12382932 28 18340486789228692792", "12423570 1 10902063874483598898", "12524768 44 18412831295598295734", "12897270 3 18411416250066532692", "13024252 1 15936127482178726329", "16945 1 18410855460465745926", "17844478 74 17968390008274762521", "21040471 1 18338797789213449636", "2334 1 17978510068047439142", "23552423 10 18189054372871463366", "23559900 14 18127699228399793462", "25 1 17683791125883089781", "2748010 2 18123469655236169990", "369184 2 18411136943789778618", "5084963 1 17987788623040633330", "528886 8 18340484568677950490" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 24406, 10, -2 }, { 388, 10, -2 }, { 201, 10, -2 }, { 75, 10, -2 }, { 112, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -24, 10, -2 }, { 0, 10, 0 }, { -38, 10, -2 }, { 0, 10, 0 }, { 2, 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 { 542409, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 132, 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 { "19", "1 -0.68", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.15", "15 0.15", "16 0.15", "17 0.15", "18 0.4", "19 0.4", "2 -0.68", "3 -0.57", "4 -0.57", "5 0.68", "6 0.09", "7 0.09", "8 0.42", "9 0.42" } }, { 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 { 2, 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 { "8", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "5 5 6 7 8 9 rings", "6 6 7 10 11 12 13 rings" } } }, count { heavy-atom 13, 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 1 } } }