PC-Compounds ::= { { id { id cid 81531 }, 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, 27, 28 }, element { n, 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, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9 }, aid2 { 2, 3, 4, 5, 6, 10, 7, 8, 11, 9, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28 }, 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, 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, 27, 28 }, conformers { { x { { -861, 10, -4 }, { -12908, 10, -4 }, { 10045, 10, -4 }, { 3076, 10, -4 }, { -1698, 10, -3 }, { -24122, 10, -4 }, { 13667, 10, -4 }, { 22088, 10, -4 }, { 5995, 10, -4 }, { -1209, 10, -3 }, { 7347, 10, -4 }, { 11705, 10, -4 }, { -4623, 10, -4 }, { -27155, 10, -4 }, { -16974, 10, -4 }, { -10602, 10, -4 }, { -22854, 10, -4 }, { -33749, 10, -4 }, { -25142, 10, -4 }, { 18057, 10, -4 }, { 22243, 10, -4 }, { 5727, 10, -4 }, { 19239, 10, -4 }, { 29368, 10, -4 }, { 27442, 10, -4 }, { -353, 10, -4 }, { 16621, 10, -4 }, { 366, 10, -3 } }, y { { -486, 10, -4 }, { -2002, 10, -4 }, { -8567, 10, -4 }, { 13579, 10, -4 }, { -16691, 10, -4 }, { 6502, 10, -4 }, { -3796, 10, -4 }, { -7791, 10, -4 }, { 19251, 10, -4 }, { 1187, 10, -4 }, { -19174, 10, -4 }, { 15106, 10, -4 }, { 19549, 10, -4 }, { -17655, 10, -4 }, { -21427, 10, -4 }, { -22514, 10, -4 }, { 17189, 10, -4 }, { 3775, 10, -4 }, { 5012, 10, -4 }, { -12746, 10, -4 }, { 2926, 10, -4 }, { -1628, 10, -4 }, { -9698, 10, -4 }, { -15511, 10, -4 }, { 1745, 10, -4 }, { 16685, 10, -4 }, { 19903, 10, -4 }, { 29994, 10, -4 } }, z { { -5846, 10, -4 }, { 2304, 10, -4 }, { -401, 10, -4 }, { -6583, 10, -4 }, { 3044, 10, -4 }, { -3579, 10, -4 }, { 13635, 10, -4 }, { -973, 10, -3 }, { 7157, 10, -4 }, { 12709, 10, -4 }, { -183, 10, -4 }, { -13157, 10, -4 }, { -11599, 10, -4 }, { 702, 10, -3 }, { -6841, 10, -4 }, { 9771, 10, -4 }, { -1574, 10, -4 }, { 909, 10, -4 }, { -14393, 10, -4 }, { 18394, 10, -4 }, { 14272, 10, -4 }, { 20772, 10, -4 }, { -2014, 10, -3 }, { -6955, 10, -4 }, { -9252, 10, -4 }, { 15621, 10, -4 }, { 9564, 10, -4 }, { 6175, 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 "00013E7B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 404345, 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 { 15223, 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 { "12423570 1 11560105722192908866", "137420 1 11568273105070167614", "14128692 85 18191045545247740398", "15310529 11 16226336906388422167", "16945 1 18188496774093904060", "18185500 45 17894909577260214034", "20653091 64 18188492492159242049", "20711978 78 18056762254735432151", "21040471 1 18117833313782202543", "23211744 25 17751096896789886518", "23552333 60 17241894185643447490", "23552423 10 17896605179120141207", "24536 1 18201718504760863083", "29004967 10 18202008719959240670", "5084963 1 17759810629387494065" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 18023, 10, -2 }, { 273, 10, -2 }, { 178, 10, -2 }, { 11, 10, -1 }, { 75, 10, -2 }, { 46, 10, -2 }, { -17, 10, -2 }, { -68, 10, -2 }, { 36, 10, -2 }, { 9, 10, -2 }, { -18, 10, -2 }, { -52, 10, -2 }, { 0, 10, 0 }, { 35, 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 { 33154, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1176, 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 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "4", "1 -0.81", "2 0.27", "3 0.27", "4 0.27" } }, { 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 { 3, 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 { "3", "1 1 cation", "3 2 5 6 hydrophobe", "3 3 7 8 hydrophobe" } } }, count { heavy-atom 9, 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 } } }