PC-Compounds ::= { { id { id cid 26049 }, 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, c, c, 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, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10 }, aid2 { 2, 3, 6, 7, 3, 4, 11, 5, 12, 8, 13, 14, 9, 15, 16, 17, 18, 19, 20, 21, 22, 9, 10, 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, double, single, single, single, single, single } }, stereo { tetrahedral { center 2, above 1, top 3, bottom 4, below 11, parity any, type tetrahedral }, tetrahedral { center 3, above 1, top 2, bottom 5, below 12, parity any, type tetrahedral } }, 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 { { -15288, 10, -4 }, { -6223, 10, -4 }, { -9265, 10, -4 }, { 7492, 10, -4 }, { 145, 10, -3 }, { -10705, 10, -4 }, { -29858, 10, -4 }, { 17324, 10, -4 }, { 14482, 10, -4 }, { 30592, 10, -4 }, { -10722, 10, -4 }, { -15833, 10, -4 }, { 11828, 10, -4 }, { 6467, 10, -4 }, { -2414, 10, -4 }, { 3588, 10, -4 }, { -12773, 10, -4 }, { -16389, 10, -4 }, { -211, 10, -4 }, { -35824, 10, -4 }, { -32236, 10, -4 }, { -33138, 10, -4 }, { 21928, 10, -4 }, { 35607, 10, -4 }, { 29205, 10, -4 }, { 37276, 10, -4 } }, y { { -2173, 10, -4 }, { -5219, 10, -4 }, { 9068, 10, -4 }, { -10815, 10, -4 }, { 17666, 10, -4 }, { -4739, 10, -4 }, { -4794, 10, -4 }, { -1858, 10, -4 }, { 10899, 10, -4 }, { -8035, 10, -4 }, { -9307, 10, -4 }, { 14728, 10, -4 }, { -13398, 10, -4 }, { -20239, 10, -4 }, { 22345, 10, -4 }, { 25857, 10, -4 }, { -15168, 10, -4 }, { 1559, 10, -4 }, { -3046, 10, -4 }, { 1608, 10, -4 }, { -15232, 10, -4 }, { -2888, 10, -4 }, { 16967, 10, -4 }, { -11409, 10, -4 }, { -16658, 10, -4 }, { -998, 10, -4 } }, z { { 1866, 10, -4 }, { -9784, 10, -4 }, { -6166, 10, -4 }, { -7366, 10, -4 }, { -185, 10, -4 }, { 15831, 10, -4 }, { -39, 10, -4 }, { -214, 10, -4 }, { 2938, 10, -4 }, { 312, 10, -3 }, { -18759, 10, -4 }, { -1267, 10, -3 }, { -17113, 10, -4 }, { -1843, 10, -4 }, { 8949, 10, -4 }, { -7163, 10, -4 }, { 18519, 10, -4 }, { 2278, 10, -3 }, { 18099, 10, -4 }, { 6549, 10, -4 }, { 2283, 10, -4 }, { -10321, 10, -4 }, { 8029, 10, -4 }, { -6008, 10, -4 }, { 9721, 10, -4 }, { 819, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000065C100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 217811, 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 { 10148, 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 { "10219947 1 18343585161414057159", "10857977 72 18412256233736768898", "12423570 1 16187517905097881436", "13024252 1 17386289779196422670", "137420 1 11649599578019883309", "16945 1 17775288270040791695", "20201158 50 18186238415981468794", "21040471 1 17840306945087936157", "21922407 69 17345495814641306251", "2748010 2 17841151056764835798", "29004967 10 18410858771547953570", "369184 2 18335695014380781442", "5084963 1 17989488519620138038", "528862 383 18265051525572216852" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 2058, 10, -1 }, { 348, 10, -2 }, { 139, 10, -2 }, { 108, 10, -2 }, { 48, 10, -2 }, { 54, 10, -2 }, { 25, 10, -2 }, { -111, 10, -2 }, { 44, 10, -2 }, { 32, 10, -2 }, { -8, 10, -2 }, { -29, 10, -2 }, { -19, 10, -2 }, { 14, 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 { 422306, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1199, 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 "2010.07.16" }, value ivec { 1, 3, 2, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "13", "1 -0.19", "10 0.14", "11 0.1", "12 0.1", "2 -0.19", "23 0.15", "3 -0.19", "4 0.23", "5 0.23", "6 0.09", "7 0.09", "8 -0.28", "9 -0.29" } }, { 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, -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 { "2", "3 1 6 7 hydrophobe", "7 1 2 3 4 5 8 9 rings" } } }, count { heavy-atom 10, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }