PC-Compounds ::= { { id { id cid 4754 }, 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, 24, 25, 26 }, element { o, o, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13 }, aid2 { 5, 10, 12, 4, 12, 20, 6, 7, 8, 9, 8, 14, 9, 15, 16, 17, 11, 18, 19, 21, 22, 23, 13, 24, 25, 26 }, order { single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, 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, 22, 23, 24, 25, 26 }, conformers { { x { { 30091, 10, -4 }, { -34285, 10, -4 }, { -23882, 10, -4 }, { -10305, 10, -4 }, { 16846, 10, -4 }, { -6128, 10, -4 }, { -907, 10, -4 }, { 7447, 10, -4 }, { 1267, 10, -3 }, { 39287, 10, -4 }, { 51702, 10, -4 }, { -34687, 10, -4 }, { -47849, 10, -4 }, { -12802, 10, -4 }, { -4029, 10, -4 }, { 10656, 10, -4 }, { 19631, 10, -4 }, { 35102, 10, -4 }, { 41953, 10, -4 }, { -26115, 10, -4 }, { 56313, 10, -4 }, { 49176, 10, -4 }, { 59034, 10, -4 }, { -49441, 10, -4 }, { -56018, 10, -4 }, { -47824, 10, -4 } }, y { { 4863, 10, -4 }, { 14017, 10, -4 }, { -7132, 10, -4 }, { -4111, 10, -4 }, { 1919, 10, -4 }, { 919, 10, -3 }, { -14398, 10, -4 }, { 12205, 10, -4 }, { -11382, 10, -4 }, { -4424, 10, -4 }, { 3021, 10, -4 }, { 1757, 10, -4 }, { -5525, 10, -4 }, { 17682, 10, -4 }, { -24808, 10, -4 }, { 22583, 10, -4 }, { -19682, 10, -4 }, { -9385, 10, -4 }, { -11943, 10, -4 }, { -1706, 10, -3 }, { 8204, 10, -4 }, { 10674, 10, -4 }, { -3827, 10, -4 }, { -11635, 10, -4 }, { 1693, 10, -4 }, { -11934, 10, -4 } }, z { { -3795, 10, -4 }, { 1154, 10, -4 }, { 527, 10, -4 }, { -564, 10, -4 }, { -2731, 10, -4 }, { -992, 10, -4 }, { -1218, 10, -4 }, { -2077, 10, -4 }, { -2302, 10, -4 }, { 1931, 10, -4 }, { 6355, 10, -4 }, { 1311, 10, -4 }, { 2402, 10, -4 }, { -533, 10, -4 }, { -954, 10, -4 }, { -2406, 10, -4 }, { -3064, 10, -4 }, { 10778, 10, -4 }, { -5578, 10, -4 }, { 783, 10, -4 }, { -2119, 10, -4 }, { 13768, 10, -4 }, { 10709, 10, -4 }, { -6527, 10, -4 }, { 3276, 10, -4 }, { 11264, 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 "0000129200000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 396564, 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 { 20297, 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 { "10130415 120 18186801400584557728", "11062470 55 16702586029974055718", "11132069 177 18412546500616932102", "11401426 45 18341889701419698663", "12032990 46 18410018706104761062", "12119455 92 17132110234843786924", "12251169 10 18334857242212598634", "124424 183 17676488362898074977", "13214271 11 18341890800994773055", "13380535 76 18409452487760738371", "13675066 3 18411419518494492306", "13690532 89 18334295374596119726", "13922767 16 18272650168832673032", "14123238 8 18413670222843486774", "14252887 29 18201450150761841014", "14325111 11 18410578370655997293", "15048467 5 13614524064692124386", "15536298 74 18271810056144807694", "17802600 8 18410571803846440325", "17834076 25 14620797110753962730", "18522853 276 18341897385564707585", "187816 3 10087642615435032150", "200 152 18272643559489609543", "20645477 70 16701752557664456934", "23402539 116 18343575248545031757", "23402655 69 18269828741024456693", "23463225 33 18333732394904975054", "23557571 272 12031521985516143218", "265663 24 17894348886501652043", "366044 4 18413107273059286262", "42 15 17967812739021689090", "449060 50 17489869349611416692", "5104073 3 18339646616195085979", "53655031 270 18335981991347683482", "53812653 166 18343861117405206872" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 25081, 10, -2 }, { 902, 10, -2 }, { 129, 10, -2 }, { 66, 10, -2 }, { 142, 10, -2 }, { 1, 10, -2 }, { 2, 10, -2 }, { 38, 10, -2 }, { 195, 10, -2 }, { -32, 10, -2 }, { -6, 10, -2 }, { 19, 10, -2 }, { 0, 10, 0 }, { 3, 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 { 509282, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1456, 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 { 2, 7, 8, 1, 4, 5, 3, 6 } } } } }, 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 -0.36", "10 0.28", "12 0.57", "13 0.06", "14 0.15", "15 0.15", "16 0.15", "17 0.15", "2 -0.57", "20 0.37", "3 -0.55", "4 0.12", "5 0.08", "6 -0.15", "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 { 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 { "4", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "6 4 5 6 7 8 9 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 2 } } }