PC-Compounds ::= { { id { id cid 1316 }, 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 { n, n, 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 }, charge { { aid 1, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14 }, aid2 { 3, 4, 7, 8, 5, 6, 9, 5, 15, 16, 6, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 10, 11, 12, 29, 13, 30, 14, 31, 14, 32, 33 }, order { 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, double, single, double, 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, 29, 30, 31, 32, 33 }, conformers { { x { { 29611, 10, -4 }, { 655, 10, -4 }, { 21777, 10, -4 }, { 21526, 10, -4 }, { 7858, 10, -4 }, { 7615, 10, -4 }, { 4269, 10, -3 }, { 33329, 10, -4 }, { -13342, 10, -4 }, { -20411, 10, -4 }, { -20756, 10, -4 }, { -34354, 10, -4 }, { -347, 10, -2 }, { -41498, 10, -4 }, { 27617, 10, -4 }, { 21007, 10, -4 }, { 20755, 10, -4 }, { 27193, 10, -4 }, { 2525, 10, -4 }, { 8487, 10, -4 }, { 8142, 10, -4 }, { 217, 10, -3 }, { 48427, 10, -4 }, { 40262, 10, -4 }, { 48247, 10, -4 }, { 24273, 10, -4 }, { 39316, 10, -4 }, { 39132, 10, -4 }, { -15189, 10, -4 }, { -15681, 10, -4 }, { -39652, 10, -4 }, { -40266, 10, -4 }, { -52354, 10, -4 } }, y { { 222, 10, -4 }, { 325, 10, -4 }, { -8491, 10, -4 }, { 12793, 10, -4 }, { -11837, 10, -4 }, { 9391, 10, -4 }, { 4515, 10, -4 }, { -7487, 10, -4 }, { 211, 10, -4 }, { -11595, 10, -4 }, { 11897, 10, -4 }, { -11709, 10, -4 }, { 11784, 10, -4 }, { -2, 10, -3 }, { -1758, 10, -3 }, { -2844, 10, -4 }, { 18571, 10, -4 }, { 18642, 10, -4 }, { -1709, 10, -3 }, { -18712, 10, -4 }, { 4832, 10, -4 }, { 18827, 10, -4 }, { -4478, 10, -4 }, { 10069, 10, -4 }, { 10863, 10, -4 }, { -10747, 10, -4 }, { -16171, 10, -4 }, { -853, 10, -4 }, { -20863, 10, -4 }, { 21187, 10, -4 }, { -20889, 10, -4 }, { 20877, 10, -4 }, { -108, 10, -4 } }, z { { -18, 10, -3 }, { -928, 10, -4 }, { -9993, 10, -4 }, { 3039, 10, -4 }, { -4741, 10, -4 }, { 826, 10, -3 }, { -6934, 10, -4 }, { 12467, 10, -4 }, { -554, 10, -4 }, { 2459, 10, -4 }, { -317, 10, -3 }, { 2841, 10, -4 }, { -2786, 10, -4 }, { 219, 10, -4 }, { -11826, 10, -4 }, { -19369, 10, -4 }, { -6255, 10, -4 }, { 10371, 10, -4 }, { -12766, 10, -4 }, { 3773, 10, -4 }, { 18216, 10, -4 }, { 9488, 10, -4 }, { -9369, 10, -4 }, { -16042, 10, -4 }, { 32, 10, -4 }, { 17608, 10, -4 }, { 956, 10, -3 }, { 1895, 10, -3 }, { 4695, 10, -4 }, { -5671, 10, -4 }, { 5211, 10, -4 }, { -4858, 10, -4 }, { 517, 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 "0000052400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 556173, 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 { 20299, 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 { "10608611 8 18412822495347683537", "11132069 177 17989200481828033983", "11471102 20 18060420213825037428", "11615757 297 17489873769006170411", "12032990 46 18273220797897222279", "124424 183 18409721842217874867", "12616999 72 18341060657342525454", "12932764 1 18411975896878925451", "13296908 3 18059581247656018023", "13581323 91 17967810548398437995", "13760787 19 18113901563354506130", "14144814 61 18409446972995798089", "14325111 11 18410291427932795593", "15219456 202 18343303660809863575", "15309172 13 17132116844577117399", "15653759 3 18408038528707683585", "15775835 57 18040716952454293194", "16945 1 17704349974603007544", "18175812 5 18412262873935543781", "18186145 218 18129670694579327151", "190213 19 16057161717953756551", "19026448 5 17675923188119926272", "19422 9 17749387053050248298", "200 152 17418370303475543173", "20201158 50 18272371957930763463", "20233049 118 18412829101271076980", "20279233 1 18272370862782700855", "20645464 45 18413108351533524727", "20645477 56 18335423418451662253", "20645477 70 17774726342205581190", "22485316 2 18040149621586724627", "23402539 116 18186512211529955701", "23402655 69 18130501934313619773", "23463225 33 18335135388679293208", "23557571 272 18335426737796672685", "23559900 14 18268994181180730718", "42 15 17749385936285002242", "474 4 16372429184159983988", "5104073 3 18409166610484313073", "57812782 119 18342172271813516773", "6333449 129 18410291411296135063", "69090 78 18272927237563341183", "7364860 26 18193553367999234035", "77492 1 16515404066770905983", "77779 3 18260550030315096136", "8809292 202 18337114556986072139", "9709674 26 18411143536744595223" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 27815, 10, -2 }, { 784, 10, -2 }, { 141, 10, -2 }, { 93, 10, -2 }, { 2, 10, -1 }, { 4, 10, -2 }, { -8, 10, -2 }, { 19, 10, -2 }, { 17, 10, -2 }, { 39, 10, -2 }, { -2, 10, -2 }, { -7, 10, -1 }, { -9, 10, -2 }, { 22, 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 { 568098, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1589, 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, 3, 4, 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 { "19", "1 -1.01", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "2 -0.84", "29 0.15", "3 0.5", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 0.5", "5 0.37", "6 0.37", "7 0.5", "8 0.5", "9 0.1" } }, { 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 { 22, 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 { "4", "1 1 cation", "1 2 cation", "6 1 2 3 4 5 6 rings", "6 9 10 11 12 13 14 rings" } } }, count { heavy-atom 14, 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 } } }