PC-Compounds ::= { { id { id cid 57395174 }, 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 { o, o, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18 }, aid2 { 7, 34, 16, 39, 5, 11, 13, 6, 7, 8, 12, 6, 9, 19, 20, 21, 11, 22, 10, 23, 24, 10, 25, 26, 27, 28, 29, 30, 14, 15, 31, 32, 33, 16, 35, 17, 36, 18, 18, 37, 38 }, 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, single, double, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 4, above 6, top 8, bottom 7, below 12, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 3, top 9, bottom 6, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 1, top 11, bottom 4, below 22, parity counterclockwise, 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, 34, 35, 36, 37, 38, 39 }, conformers { { x { { 2144, 10, -4 }, { -43777, 10, -4 }, { 31611, 10, -4 }, { 3336, 10, -4 }, { 26879, 10, -4 }, { 12021, 10, -4 }, { 8149, 10, -4 }, { 5597, 10, -4 }, { 2947, 10, -3 }, { 20165, 10, -4 }, { 23382, 10, -4 }, { -11786, 10, -4 }, { 33303, 10, -4 }, { -21099, 10, -4 }, { -16066, 10, -4 }, { -34694, 10, -4 }, { -2966, 10, -3 }, { -38974, 10, -4 }, { 3265, 10, -3 }, { 10437, 10, -4 }, { 9312, 10, -4 }, { 4838, 10, -4 }, { 359, 10, -4 }, { 997, 10, -4 }, { 39904, 10, -4 }, { 28255, 10, -4 }, { 20588, 10, -4 }, { 23847, 10, -4 }, { 25752, 10, -4 }, { 26534, 10, -4 }, { 39797, 10, -4 }, { 38275, 10, -4 }, { 23819, 10, -4 }, { 4998, 10, -4 }, { -18105, 10, -4 }, { -9342, 10, -4 }, { -33003, 10, -4 }, { -49535, 10, -4 }, { -5269, 10, -3 } }, y { { 1922, 10, -3 }, { 14368, 10, -4 }, { -2776, 10, -4 }, { 421, 10, -4 }, { -8518, 10, -4 }, { -12201, 10, -4 }, { 6524, 10, -4 }, { 9704, 10, -4 }, { 71, 10, -3 }, { 12753, 10, -4 }, { 8288, 10, -4 }, { -2915, 10, -4 }, { -13023, 10, -4 }, { 7346, 10, -4 }, { -16174, 10, -4 }, { 435, 10, -3 }, { -1917, 10, -3 }, { -8908, 10, -4 }, { -17655, 10, -4 }, { -19629, 10, -4 }, { -17103, 10, -4 }, { -161, 10, -4 }, { 19258, 10, -4 }, { 4962, 10, -4 }, { 41, 10, -2 }, { -528, 10, -3 }, { 1666, 10, -3 }, { 20969, 10, -4 }, { 10419, 10, -4 }, { 17546, 10, -4 }, { -211, 10, -2 }, { -8768, 10, -4 }, { -17399, 10, -4 }, { 22095, 10, -4 }, { 17772, 10, -4 }, { -24573, 10, -4 }, { -2949, 10, -3 }, { -11375, 10, -4 }, { 10497, 10, -4 } }, z { { -13755, 10, -4 }, { -2632, 10, -4 }, { -7577, 10, -4 }, { 2407, 10, -4 }, { 516, 10, -3 }, { 472, 10, -3 }, { -11172, 10, -4 }, { 14751, 10, -4 }, { 17208, 10, -4 }, { 18283, 10, -4 }, { -12503, 10, -4 }, { 14, 10, -2 }, { -17904, 10, -4 }, { -191, 10, -4 }, { 2094, 10, -4 }, { -1089, 10, -4 }, { 1197, 10, -4 }, { -396, 10, -4 }, { 713, 10, -3 }, { -3197, 10, -4 }, { 14176, 10, -4 }, { -19245, 10, -4 }, { 13499, 10, -4 }, { 23544, 10, -4 }, { 1725, 10, -3 }, { 26339, 10, -4 }, { 28531, 10, -4 }, { 12085, 10, -4 }, { -23029, 10, -4 }, { -76, 10, -2 }, { -14349, 10, -4 }, { -26697, 10, -4 }, { -21184, 10, -4 }, { -22595, 10, -4 }, { -529, 10, -4 }, { 3371, 10, -4 }, { 1749, 10, -4 }, { -1079, 10, -4 }, { -3069, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036BC7E600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 591376, 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 { 37045, 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 { "10465860 71 18262252070014775182", "10608611 8 18200861976723804137", "10980938 120 16732700553783688822", "11086676 242 17095792235780232648", "11578080 2 16735199782469167740", "12500047 106 18341607114331541727", "13134695 92 16415476034727977336", "13221675 6 17385727988931644181", "13296908 3 17775567567543131139", "13571099 22 17632296756910056843", "14115302 16 18411990134785065461", "14144814 61 17894629279473625523", "14178342 30 18188755249769080627", "14289901 80 17059769026714103011", "15219456 202 17846211206686055385", "16752209 62 17750781169749872541", "16945 1 18337956683992350792", "17804303 29 18341331115332658035", "1813 80 16155092904064200682", "18186145 218 18060700572463549403", "19049666 15 17988644043197735139", "19078846 21 17458333113990686573", "19422 9 17167860868116142243", "19784866 34 15936991741631828660", "19786989 88 13551482496230293270", "20233049 118 18341891861782980504", "20279233 1 17917988399499944771", "20559304 39 18041557061132190187", "20645477 70 16845570894194885695", "20820808 20 14707216538906969004", "21069387 34 16487256543446308935", "22112679 90 17749096803513484365", "22854114 111 13984657057728250602", "22892500 29 17774992484122514824", "23402539 116 18040715870782002158", "23557571 272 18200586020948776259", "23559900 14 18273498949144232838", "2748010 2 18271801388826678531", "296302 2 18060131076594950968", "34934 24 17676491661217031668", "474 4 16444484583095018756", "495365 180 17560220454247762771", "528886 8 18040159521739627366", "6049 1 18130231565979684523", "7364860 26 18194125350258011037", "74978 22 17822855402432887539", "77492 1 17313097566573575363", "7832392 63 18113343024290326101", "81539 233 17345746546732943584", "9709674 26 18130780222261176663", "9981440 41 16742859195322459180" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35371, 10, -2 }, { 67, 10, -1 }, { 175, 10, -2 }, { 157, 10, -2 }, { 473, 10, -2 }, { 17, 10, -2 }, { -22, 10, -2 }, { 96, 10, -2 }, { -47, 10, -2 }, { 3, 10, -2 }, { 9, 10, -2 }, { -143, 10, -2 }, { -36, 10, -2 }, { 126, 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 { 755615, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1927, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 6, 4, 5, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.68", "11 0.27", "12 -0.14", "13 0.27", "14 -0.15", "15 -0.15", "16 0.08", "17 -0.15", "18 -0.15", "2 -0.53", "3 -0.81", "34 0.4", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.45", "4 0.14", "5 0.27", "7 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 { 24, 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 { "7", "1 1 acceptor", "1 1 donor", "1 2 donor", "1 3 cation", "6 12 14 15 16 17 18 rings", "6 3 4 5 6 7 11 rings", "6 4 5 6 8 9 10 rings" } } }, count { heavy-atom 18, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }