PC-Compounds ::= { { id { id cid 356 }, 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 { c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8 }, aid2 { 2, 3, 9, 10, 4, 11, 12, 5, 13, 14, 6, 15, 16, 7, 17, 18, 8, 19, 20, 21, 22, 23, 24, 25, 26 }, order { single, single, single, single, single, single, single, single, single, single, single, single, 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 { { -6084, 10, -4 }, { 632, 10, -3 }, { -19251, 10, -4 }, { 19162, 10, -4 }, { -31635, 10, -4 }, { 31566, 10, -4 }, { -44429, 10, -4 }, { 44352, 10, -4 }, { -5822, 10, -4 }, { -5814, 10, -4 }, { 6221, 10, -4 }, { 6044, 10, -4 }, { -19307, 10, -4 }, { -19737, 10, -4 }, { 19126, 10, -4 }, { 19522, 10, -4 }, { -31698, 10, -4 }, { -3132, 10, -3 }, { 31575, 10, -4 }, { 31369, 10, -4 }, { -45183, 10, -4 }, { -448, 10, -2 }, { -53163, 10, -4 }, { 53093, 10, -4 }, { 44807, 10, -4 }, { 45011, 10, -4 } }, y { { -4286, 10, -4 }, { 4677, 10, -4 }, { 3534, 10, -4 }, { -3646, 10, -4 }, { -5416, 10, -4 }, { 5275, 10, -4 }, { 281, 10, -3 }, { -2948, 10, -4 }, { -10768, 10, -4 }, { -10883, 10, -4 }, { 11178, 10, -4 }, { 11188, 10, -4 }, { 10354, 10, -4 }, { 979, 10, -3 }, { -10331, 10, -4 }, { -9984, 10, -4 }, { -12275, 10, -4 }, { -11542, 10, -4 }, { 12109, 10, -4 }, { 11437, 10, -4 }, { 8815, 10, -4 }, { 9564, 10, -4 }, { -377, 10, -3 }, { 3628, 10, -4 }, { -9684, 10, -4 }, { -8974, 10, -4 } }, z { { 387, 10, -4 }, { 288, 10, -4 }, { 307, 10, -4 }, { 134, 10, -4 }, { -336, 10, -4 }, { -351, 10, -4 }, { -264, 10, -4 }, { -166, 10, -4 }, { 9233, 10, -4 }, { -8377, 10, -4 }, { 9119, 10, -4 }, { -8533, 10, -4 }, { -8287, 10, -4 }, { 9306, 10, -4 }, { -8562, 10, -4 }, { 9079, 10, -4 }, { 8214, 10, -4 }, { -9419, 10, -4 }, { 8221, 10, -4 }, { -9415, 10, -4 }, { 8858, 10, -4 }, { -8871, 10, -4 }, { -729, 10, -4 }, { -53, 10, -3 }, { -8784, 10, -4 }, { 8948, 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 "0000016400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { -56046, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 20324, 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 { "11062470 55 18410575093263569505", "14325111 11 18410575093263601995", "17834076 25 16877662357402332629", "190213 19 15985108521782972158", "20645477 70 18200031733454378383", "20719005 15 18410573989446444419", "22485316 2 18131066039180505990", "23402539 116 17489862722498276925", "42788 4 18410575088979197196" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 16464, 10, -2 }, { 906, 10, -2 }, { 79, 10, -2 }, { 62, 10, -2 }, { 9, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { -5, 10, -2 }, { 17, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -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 { 281746, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1113, 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 "2012.02.08" }, value ivec { 1, 23, 44, 45, 6, 43, 18, 8, 13, 39, 16, 14, 7, 33, 22, 19, 11, 4, 36, 28, 34, 32, 2, 25, 17, 3, 42, 5, 15, 29, 41, 37, 20, 35, 21, 40, 10, 26, 30, 24, 12, 27, 9, 31, 38 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "0" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 5, 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 7 hydrophobe", "1 8 hydrophobe", "3 1 3 5 hydrophobe", "3 2 4 6 hydrophobe" } } }, count { heavy-atom 8, 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 } } }