PC-Compound ::= { id { id cid 3051 }, 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, o, o, o, o, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9 }, aid2 { 6, 10, 7, 11, 10, 11, 10, 11, 8, 12, 13, 9, 14, 15, 16, 17, 18, 19, 20, 21 }, order { single, single, single, single, single, single, double, double, 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 }, conformers { { x { { -21916, 10, -4 }, { 21916, 10, -4 }, { 0, 10, 0 }, { -12986, 10, -4 }, { 12986, 10, -4 }, { -35108, 10, -4 }, { 35108, 10, -4 }, { -45213, 10, -4 }, { 45213, 10, -4 }, { -11691, 10, -4 }, { 11691, 10, -4 }, { -36468, 10, -4 }, { -36454, 10, -4 }, { 36454, 10, -4 }, { 36469, 10, -4 }, { -55428, 10, -4 }, { -4386, 10, -3 }, { -43874, 10, -4 }, { 55428, 10, -4 }, { 43874, 10, -4 }, { 4386, 10, -3 } }, y { { 565, 10, -3 }, { 565, 10, -3 }, { 3654, 10, -4 }, { -15545, 10, -4 }, { -15544, 10, -4 }, { 87, 10, -4 }, { 87, 10, -4 }, { 11359, 10, -4 }, { 11359, 10, -4 }, { -3379, 10, -4 }, { -3379, 10, -4 }, { -6104, 10, -4 }, { -6091, 10, -4 }, { -6091, 10, -4 }, { -6105, 10, -4 }, { 7454, 10, -4 }, { 17748, 10, -4 }, { 17735, 10, -4 }, { 7454, 10, -4 }, { 17735, 10, -4 }, { 17748, 10, -4 } }, z { { -6, 10, -4 }, { -6, 10, -4 }, { -13, 10, -4 }, { 3, 10, -4 }, { 4, 10, -4 }, { 8, 10, -4 }, { 9, 10, -4 }, { 8, 10, -4 }, { 7, 10, -4 }, { -7, 10, -4 }, { -7, 10, -4 }, { -8929, 10, -4 }, { 8957, 10, -4 }, { 8957, 10, -4 }, { -8929, 10, -4 }, { 19, 10, -4 }, { 8797, 10, -4 }, { -8793, 10, -4 }, { 19, 10, -4 }, { -8794, 10, -4 }, { 8796, 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 "00000BEB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 123412, 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 { 0, 10, 0 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "11062470 55 18412825784991633573", "13380535 76 18410575088958572391", "14252887 29 12252177442572380192", "14325111 11 18410855451596411879", "14897335 6 18411980260550036286", "14993402 34 15770056137712596132", "170605 34 18335139769630493690", "177051 138 8935001468928879844", "20645477 70 17987801800090404063", "21119208 17 15697999638891406625", "21293036 1 16200431377145218288", "23402539 116 18272925025095930165", "23402655 69 18130783422101262261", "366044 4 18410573985589560939", "449060 50 18408326583648118629" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 19703, 10, -2 }, { 867, 10, -2 }, { 128, 10, -2 }, { 57, 10, -2 }, { 0, 10, 0 }, { 28, 10, -2 }, { 0, 10, 0 }, { -442, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -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 { 371661, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1217, 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, 37, 48, 36, 47, 35, 34, 27, 43, 44, 21, 45, 25, 3, 20, 14, 19, 41, 12, 42, 29, 18, 26, 28, 2, 38, 24, 22, 46, 40, 17, 9, 4, 7, 39, 30, 8, 11, 50, 10, 23, 6, 5, 33, 31, 15, 32, 49, 13, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "9", "1 -0.43", "10 0.87", "11 0.87", "2 -0.43", "3 -0.3", "4 -0.57", "5 -0.57", "6 0.28", "7 0.28" } }, { 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 { 6, 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 { "0" } } }, count { heavy-atom 11, 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 } }