PC-Compounds ::= { { id { id cid 4494112 }, 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, 40, 41, 42, 43, 44, 45, 46 }, element { s, s, o, o, o, n, n, c, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 14, 14, 18, 18, 18, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26 }, aid2 { 13, 15, 17, 16, 20, 16, 19, 15, 17, 35, 17, 19, 36, 9, 10, 27, 28, 11, 29, 30, 12, 31, 32, 13, 14, 13, 33, 34, 15, 16, 19, 21, 22, 37, 38, 39, 23, 24, 25, 40, 26, 41, 42, 43, 44, 26, 45, 46 }, order { single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, 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, 40, 41, 42, 43, 44, 45, 46 }, conformers { { x { { 2468, 10, -3 }, { -2192, 10, -4 }, { 8948, 10, -4 }, { 27089, 10, -4 }, { -20069, 10, -4 }, { 2881, 10, -4 }, { -19631, 10, -4 }, { 6386, 10, -3 }, { 51053, 10, -4 }, { 64473, 10, -4 }, { 38955, 10, -4 }, { 52698, 10, -4 }, { 39892, 10, -4 }, { 25344, 10, -4 }, { 1656, 10, -3 }, { 20885, 10, -4 }, { -5941, 10, -4 }, { -40677, 10, -4 }, { -25836, 10, -4 }, { 3934, 10, -4 }, { -4793, 10, -3 }, { -46792, 10, -4 }, { -61863, 10, -4 }, { -41339, 10, -4 }, { -60724, 10, -4 }, { -68258, 10, -4 }, { 64262, 10, -4 }, { 72615, 10, -4 }, { 49965, 10, -4 }, { 52004, 10, -4 }, { 64347, 10, -4 }, { 7391, 10, -3 }, { 52153, 10, -4 }, { 54444, 10, -4 }, { -1452, 10, -4 }, { -25886, 10, -4 }, { -5545, 10, -4 }, { 10978, 10, -4 }, { 2126, 10, -4 }, { -40988, 10, -4 }, { -67889, 10, -4 }, { -4866, 10, -3 }, { -3482, 10, -3 }, { -35433, 10, -4 }, { -65705, 10, -4 }, { -79106, 10, -4 } }, y { { 20125, 10, -4 }, { 26819, 10, -4 }, { -21459, 10, -4 }, { -28367, 10, -4 }, { -7125, 10, -4 }, { 5459, 10, -4 }, { 11477, 10, -4 }, { -2474, 10, -4 }, { -10048, 10, -4 }, { 1135, 10, -3 }, { -1263, 10, -4 }, { 20263, 10, -4 }, { 12519, 10, -4 }, { -5551, 10, -4 }, { 5053, 10, -4 }, { -19256, 10, -4 }, { 14168, 10, -4 }, { 1901, 10, -4 }, { 1471, 10, -4 }, { -34874, 10, -4 }, { -5016, 10, -4 }, { 9375, 10, -4 }, { -4443, 10, -4 }, { -13096, 10, -4 }, { 9949, 10, -4 }, { 3041, 10, -4 }, { -122, 10, -3 }, { -8408, 10, -4 }, { -18742, 10, -4 }, { -13769, 10, -4 }, { 10072, 10, -4 }, { 16315, 10, -4 }, { 28981, 10, -4 }, { 23935, 10, -4 }, { -3149, 10, -4 }, { 1783, 10, -3 }, { -34968, 10, -4 }, { -41545, 10, -4 }, { -38192, 10, -4 }, { 1478, 10, -3 }, { -9758, 10, -4 }, { -18324, 10, -4 }, { -20721, 10, -4 }, { -664, 10, -3 }, { 15775, 10, -4 }, { 3491, 10, -4 } }, z { { 19, 10, -3 }, { -16895, 10, -4 }, { -4961, 10, -4 }, { 7236, 10, -4 }, { 9785, 10, -4 }, { 191, 10, -4 }, { -4462, 10, -4 }, { -1735, 10, -4 }, { 2108, 10, -4 }, { 4927, 10, -4 }, { 1302, 10, -4 }, { 665, 10, -4 }, { 883, 10, -4 }, { 1127, 10, -4 }, { 529, 10, -4 }, { 1562, 10, -4 }, { -6496, 10, -4 }, { 3376, 10, -4 }, { 3191, 10, -4 }, { -492, 10, -3 }, { -6119, 10, -4 }, { 13255, 10, -4 }, { -5724, 10, -4 }, { -16819, 10, -4 }, { 13647, 10, -4 }, { 4158, 10, -4 }, { -12632, 10, -4 }, { 1133, 10, -4 }, { -4472, 10, -4 }, { 12384, 10, -4 }, { 15829, 10, -4 }, { 2401, 10, -4 }, { 7283, 10, -4 }, { -9525, 10, -4 }, { 343, 10, -3 }, { -9368, 10, -4 }, { -10366, 10, -4 }, { -9972, 10, -4 }, { 5347, 10, -4 }, { 20676, 10, -4 }, { -13042, 10, -4 }, { -2307, 10, -3 }, { -12428, 10, -4 }, { -234, 10, -2 }, { 21341, 10, -4 }, { 4465, 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 "0044932000000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 790476, 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 { 40689, 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 { "10411042 1 17907018370949944394", "10595046 47 18272369759419081195", "10906281 52 18041580094868102045", "11315181 36 18060138769667621401", "11421498 54 17417817184322643226", "11646440 116 17822301188395876577", "12107183 9 17551805720336261249", "12236239 1 18060419123119557077", "12516196 113 18334858333403719981", "12596602 18 17489305312725620185", "12788726 201 16916795020471175051", "12838862 33 18338497716675062388", "13402501 40 18187083953244664352", "13631057 29 17916578886461494471", "14251764 18 18272934942739892761", "14341114 328 17989208135612573985", "14394314 77 18343588417791175929", "14790565 3 18338518646436058164", "14840074 17 18408040727704461831", "14849402 71 18201156684569509984", "15297060 5 17489310819164473847", "1813 80 17603878762763380557", "19489759 90 16558752313287000513", "20028762 73 18201997725175805582", "20511986 3 18201991128147755657", "21033648 29 17022896814462370351", "21267235 1 18337392644077195548", "21315763 178 18343019982689178757", "21521721 280 18411139177822041616", "21623969 137 18260274048907577491", "22224240 67 18412822517012183984", "23516275 137 17702409310568716918", "23522609 53 18196680507933874832", "23559900 14 18336823221012636177", "24771293 8 18199739410234517552", "25222932 49 17313390079737966203", "3178227 256 18334580157193780656", "335352 9 18411985776506401910", "350125 39 18410572886241645324", "3633792 109 18411691064277104229", "4073 2 18261679280170089547", "4325135 7 18343581845942008308", "4340502 62 18272090500360619420", "5486654 2 18341055202702618492", "5758199 1 18342458175228888840", "59755656 215 18113900438215337018" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5152, 10, -1 }, { 1687, 10, -2 }, { 278, 10, -2 }, { 114, 10, -2 }, { 721, 10, -2 }, { 157, 10, -2 }, { -2, 10, -1 }, { -273, 10, -2 }, { 323, 10, -2 }, { -228, 10, -2 }, { -66, 10, -2 }, { 145, 10, -2 }, { -27, 10, -2 }, { -95, 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 { 1078553, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2937, 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 { 2, 47, 42, 9, 49, 23, 35, 46, 11, 55, 36, 19, 48, 45, 52, 8, 38, 12, 56, 30, 33, 22, 32, 53, 41, 31, 17, 34, 1, 24, 44, 5, 25, 26, 15, 51, 40, 28, 54, 20, 7, 39, 43, 27, 13, 16, 6, 14, 37, 4, 50, 29, 21, 18, 10, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.08", "11 -0.18", "12 0.18", "13 -0.14", "14 -0.09", "15 0.1", "16 0.81", "17 0.5", "18 0.09", "19 0.54", "2 -0.38", "20 0.28", "21 -0.14", "22 -0.15", "23 -0.15", "24 0.14", "25 -0.15", "26 -0.15", "3 -0.43", "35 0.37", "36 0.37", "4 -0.57", "40 0.15", "41 0.15", "45 0.15", "46 0.15", "5 -0.57", "6 -0.49", "7 -0.49", "9 0.18" } }, { 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 { 78, 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 { "8", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "5 1 11 13 14 15 rings", "6 18 21 22 23 25 26 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 26, 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 } } }