PC-Compound ::= { id { id cid 1332849 }, 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, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39 }, element { s, s, o, o, o, o, n, n, c, c, c, c, c, 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, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 13, 13, 13, 14, 14, 14, 17, 17, 17, 18, 19, 19, 19, 20, 21, 21, 22, 22, 23 }, aid2 { 11, 12, 16, 15, 17, 15, 20, 23, 18, 12, 16, 30, 16, 18, 33, 10, 11, 13, 12, 15, 14, 24, 25, 26, 27, 28, 29, 19, 31, 32, 20, 34, 35, 36, 21, 22, 37, 23, 38, 39 }, order { single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, 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, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39 }, conformers { { x { { -24724, 10, -4 }, { 1931, 10, -4 }, { -11104, 10, -4 }, { -29473, 10, -4 }, { 45353, 10, -4 }, { 18193, 10, -4 }, { -3663, 10, -4 }, { 18775, 10, -4 }, { -39973, 10, -4 }, { -26621, 10, -4 }, { -40386, 10, -4 }, { -17637, 10, -4 }, { -52037, 10, -4 }, { -52172, 10, -4 }, { -22861, 10, -4 }, { 5196, 10, -4 }, { -6779, 10, -4 }, { 24737, 10, -4 }, { 6207, 10, -4 }, { 39435, 10, -4 }, { 48065, 10, -4 }, { 60862, 10, -4 }, { 58674, 10, -4 }, { -61251, 10, -4 }, { -5151, 10, -3 }, { -52952, 10, -4 }, { -49454, 10, -4 }, { -58089, 10, -4 }, { -5858, 10, -3 }, { 249, 10, -4 }, { -5248, 10, -4 }, { -14432, 10, -4 }, { 25234, 10, -4 }, { 9759, 10, -4 }, { 13938, 10, -4 }, { 4891, 10, -4 }, { 45792, 10, -4 }, { 70479, 10, -4 }, { 65182, 10, -4 } }, y { { -22449, 10, -4 }, { -28662, 10, -4 }, { 19514, 10, -4 }, { 26175, 10, -4 }, { -11222, 10, -4 }, { 7191, 10, -4 }, { -677, 10, -3 }, { -11946, 10, -4 }, { -1773, 10, -4 }, { 3168, 10, -4 }, { -1554, 10, -3 }, { -7014, 10, -4 }, { 687, 10, -3 }, { -2448, 10, -3 }, { 17083, 10, -4 }, { -15381, 10, -4 }, { 33144, 10, -4 }, { -1253, 10, -4 }, { 3377, 10, -3 }, { -1216, 10, -4 }, { 7397, 10, -4 }, { 2362, 10, -4 }, { -897, 10, -3 }, { 1224, 10, -4 }, { 14559, 10, -4 }, { 11818, 10, -4 }, { -35029, 10, -4 }, { -23551, 10, -4 }, { -21844, 10, -4 }, { 2211, 10, -4 }, { 37044, 10, -4 }, { 39105, 10, -4 }, { -18273, 10, -4 }, { 44078, 10, -4 }, { 27773, 10, -4 }, { 29641, 10, -4 }, { 16211, 10, -4 }, { 6477, 10, -4 }, { -16161, 10, -4 } }, z { { 1995, 10, -4 }, { -15132, 10, -4 }, { -551, 10, -3 }, { 6483, 10, -4 }, { -3229, 10, -4 }, { 9494, 10, -4 }, { 97, 10, -3 }, { -3676, 10, -4 }, { 2197, 10, -4 }, { 1635, 10, -4 }, { 2441, 10, -4 }, { 1482, 10, -4 }, { 2479, 10, -4 }, { 3002, 10, -4 }, { 1257, 10, -4 }, { -5374, 10, -4 }, { -6272, 10, -4 }, { 3376, 10, -4 }, { -14027, 10, -4 }, { 3385, 10, -4 }, { 9063, 10, -4 }, { 5722, 10, -4 }, { -176, 10, -3 }, { 748, 10, -4 }, { -5302, 10, -4 }, { 12205, 10, -4 }, { 4131, 10, -4 }, { -6167, 10, -4 }, { 11484, 10, -4 }, { 3672, 10, -4 }, { 385, 10, -3 }, { -11361, 10, -4 }, { -8349, 10, -4 }, { -14874, 10, -4 }, { -9125, 10, -4 }, { -24083, 10, -4 }, { 14884, 10, -4 }, { 8427, 10, -4 }, { -6517, 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 "0014567100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 5383, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40638, 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 { "10 15 18271514412772224890", "10670039 82 18262816085985061316", "1100329 8 18119530092242363371", "11014199 57 17765705111804743934", "11595378 159 18116689916716647392", "12011746 2 18411692167371555549", "12107183 9 17686329872672778706", "12236239 1 17748826328296249850", "12403259 415 17846773027506280738", "12596602 18 17676203606835453858", "13140716 1 18267030638344523153", "13402501 40 18272088288114897482", "14117953 113 18337392647739570197", "14341114 176 18410296912843429138", "15196674 1 18410575136287368457", "15961568 22 18262241127266858364", "167882 2 17900263301735508973", "18336668 15 17967814984968241348", "19784866 170 18413109433607158235", "200 152 14129057019194562834", "20642791 13 18342182125149008299", "20642791 178 18335434499388301037", "21033648 29 17917698120035313938", "21267235 1 18336833095316431923", "2297311 6 18409455790727453326", "23402539 116 18409725175381879159", "23557571 272 18340493265955141340", "23559900 14 18339915013408018313", "24941158 1 13457942837145491476", "335352 9 18408322194840525285", "34934 24 18336260142563344195", "350125 39 18343022220129919296", "3524813 1 18202274806041639520", "4214541 1 18412825759685910826", "5104073 3 18270677568005975634", "59554788 191 18337110172267249983", "59755656 215 18201444627808652926", "9925002 15 17626939025916545623" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44759, 10, -2 }, { 1226, 10, -2 }, { 356, 10, -2 }, { 99, 10, -2 }, { 114, 10, -1 }, { 228, 10, -2 }, { -26, 10, -2 }, { -364, 10, -2 }, { 337, 10, -2 }, { -26, 10, -1 }, { -149, 10, -2 }, { 34, 10, -2 }, { 6, 10, -2 }, { 35, 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 { 9217, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2606, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 82, 50, 84, 85, 27, 77, 31, 60, 3, 70, 51, 33, 35, 38, 83, 86, 41, 94, 61, 20, 39, 81, 62, 19, 43, 5, 29, 79, 89, 28, 63, 37, 9, 75, 34, 57, 54, 91, 59, 36, 90, 55, 17, 78, 66, 64, 26, 95, 47, 8, 87, 73, 14, 21, 71, 93, 53, 56, 18, 40, 42, 12, 25, 72, 58, 44, 65, 48, 24, 92, 11, 49, 16, 74, 6, 88, 23, 76, 69, 52, 80, 4, 7, 32, 45, 30, 15, 10, 13, 22, 46, 2, 67, 68 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "27", "1 -0.08", "10 -0.09", "11 -0.14", "12 0.1", "13 0.18", "14 0.18", "15 0.81", "16 0.5", "17 0.28", "18 0.71", "2 -0.38", "20 0.05", "21 -0.15", "22 -0.15", "23 -0.01", "3 -0.43", "30 0.37", "33 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "5 -0.28", "6 -0.57", "7 -0.49", "8 -0.49", "9 -0.18" } }, { 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 { 8, 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 { "8", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "5 1 9 10 11 12 rings", "5 5 20 21 22 23 rings" } } }, count { heavy-atom 23, 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 11 } }