PC-Compounds ::= { { id { id cid 5748487 }, 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 }, element { o, o, o, o, n, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 12, 13, 13, 13, 14, 14 }, aid2 { 7, 27, 8, 30, 11, 14, 33, 11, 12, 24, 7, 8, 9, 10, 11, 15, 16, 17, 18, 19, 20, 21, 22, 23, 13, 25, 26, 14, 28, 29, 31, 32 }, order { single, single, single, single, double, 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 } }, stereo { tetrahedral { center 7, above 1, top 6, bottom 11, below 15, parity clockwise, 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, 27, 28, 29, 30, 31, 32, 33 }, conformers { { x { { -11368, 10, -4 }, { -40927, 10, -4 }, { 1796, 10, -4 }, { 51414, 10, -4 }, { 10936, 10, -4 }, { -21806, 10, -4 }, { -8579, 10, -4 }, { -2884, 10, -3 }, { -31265, 10, -4 }, { -19162, 10, -4 }, { 1749, 10, -4 }, { 2182, 10, -3 }, { 34438, 10, -4 }, { 39795, 10, -4 }, { -4084, 10, -4 }, { -22525, 10, -4 }, { -31554, 10, -4 }, { -26456, 10, -4 }, { -40492, 10, -4 }, { -34131, 10, -4 }, { -28469, 10, -4 }, { -13267, 10, -4 }, { -13674, 10, -4 }, { 10126, 10, -4 }, { 18654, 10, -4 }, { 23737, 10, -4 }, { -14254, 10, -4 }, { 42206, 10, -4 }, { 32482, 10, -4 }, { -38555, 10, -4 }, { 32514, 10, -4 }, { 42579, 10, -4 }, { 48772, 10, -4 } }, y { { -18058, 10, -4 }, { 11311, 10, -4 }, { 4635, 10, -4 }, { -931, 10, -3 }, { 4861, 10, -4 }, { -2318, 10, -4 }, { -894, 10, -3 }, { 5266, 10, -4 }, { -13426, 10, -4 }, { 7328, 10, -4 }, { 93, 10, -3 }, { 13948, 10, -4 }, { 6724, 10, -4 }, { -295, 10, -3 }, { -14807, 10, -4 }, { 1318, 10, -3 }, { -149, 10, -3 }, { -19307, 10, -4 }, { -9252, 10, -4 }, { -20313, 10, -4 }, { 10752, 10, -4 }, { 2428, 10, -4 }, { 1622, 10, -3 }, { 1239, 10, -4 }, { 21038, 10, -4 }, { 1961, 10, -3 }, { -13009, 10, -4 }, { 14076, 10, -4 }, { 1244, 10, -4 }, { 19092, 10, -4 }, { -10708, 10, -4 }, { 2351, 10, -4 }, { -14268, 10, -4 } }, z { { 10716, 10, -4 }, { 229, 10, -3 }, { 17246, 10, -4 }, { -2099, 10, -4 }, { -4079, 10, -4 }, { -4755, 10, -4 }, { 123, 10, -4 }, { 6768, 10, -4 }, { -9915, 10, -4 }, { -16488, 10, -4 }, { 552, 10, -3 }, { -1301, 10, -4 }, { 323, 10, -3 }, { -7257, 10, -4 }, { -7976, 10, -4 }, { 10926, 10, -4 }, { 14934, 10, -4 }, { -17815, 10, -4 }, { -14101, 10, -4 }, { -1892, 10, -4 }, { -21145, 10, -4 }, { -2432, 10, -3 }, { -13207, 10, -4 }, { -13533, 10, -4 }, { 6425, 10, -4 }, { -10476, 10, -4 }, { 18498, 10, -4 }, { 5669, 10, -4 }, { 12536, 10, -4 }, { -3028, 10, -4 }, { -9814, 10, -4 }, { -16415, 10, -4 }, { 5838, 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 "0057B70700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 2283, 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 { 4568, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10062212 137 17846211146446146230", "10465860 250 16845572011092071834", "11615757 297 12612755713890840022", "12186901 62 16515400742191984038", "124424 183 17132113537178031425", "12932764 1 17313374673621442888", "13024252 1 13551460502098279219", "13296908 3 17060054895347217032", "14943859 89 17989208148829746281", "16945 1 17386275588513791349", "17834072 14 16702299049134173384", "17834072 8 18201440237929758316", "18186145 218 18334566958532354968", "1986462 14 18410572911415045142", "200 152 17561363981022063582", "20279233 1 13901911111251846092", "20645477 56 17895192259602906236", "20645477 70 18273217504517351062", "20653085 51 18040721414925586512", "20671657 53 18343867714976269724", "22485316 2 17132111355835525654", "22854114 59 9799693697180362702", "23402539 116 18342734100654224325", "23559900 14 17775562053379999936", "3286 77 17916295207385455901", "347723 3 15913049777384860137", "58051976 100 18413107294354671127", "81228 2 16955637724763361731", "9882013 296 7853571309908560024" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 25966, 10, -2 }, { 791, 10, -2 }, { 139, 10, -2 }, { 125, 10, -2 }, { 752, 10, -2 }, { 23, 10, -2 }, { 1, 10, -2 }, { 74, 10, -2 }, { 13, 10, -1 }, { -38, 10, -2 }, { -8, 10, -2 }, { -58, 10, -2 }, { -3, 10, -2 }, { -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 { 491108, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1608, 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, 68, 27, 77, 15, 26, 95, 33, 78, 56, 73, 10, 41, 75, 81, 20, 19, 97, 13, 92, 94, 30, 37, 6, 84, 70, 93, 48, 96, 66, 50, 9, 65, 44, 51, 99, 63, 60, 40, 2, 69, 58, 91, 18, 55, 43, 87, 49, 5, 21, 39, 46, 42, 52, 71, 12, 23, 25, 59, 47, 45, 7, 34, 11, 86, 62, 4, 76, 53, 29, 3, 80, 64, 24, 67, 89, 32, 22, 36, 57, 8, 16, 38, 31, 74, 17, 35, 54, 72, 90, 83, 14, 85, 61, 88, 79, 82, 28, 98 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.68", "11 0.57", "12 0.3", "14 0.28", "2 -0.68", "24 0.37", "27 0.4", "3 -0.57", "30 0.4", "33 0.4", "4 -0.68", "5 -0.73", "7 0.34", "8 0.28" } }, { 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 { 7, 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 { "9", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 donor", "3 6 9 10 hydrophobe" } } }, count { heavy-atom 14, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }