PC-Compounds ::= { { id { id cid 378 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { p, o, o, o, o, o, o, n, c, c, c, c, c, c, h, h, h, h, h, h }, charge { { aid 6, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 6, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14 }, aid2 { 2, 3, 4, 5, 9, 19, 20, 8, 8, 10, 11, 12, 13, 14, 13, 15, 14, 16, 17, 18 }, order { single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, double, 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 }, conformers { { x { { 31682, 10, -4 }, { 19815, 10, -4 }, { 30733, 10, -4 }, { 45011, 10, -4 }, { 31611, 10, -4 }, { -42909, 10, -4 }, { -38361, 10, -4 }, { -34687, 10, -4 }, { 6499, 10, -4 }, { -20796, 10, -4 }, { -2819, 10, -4 }, { 2168, 10, -4 }, { -16466, 10, -4 }, { -1148, 10, -3 }, { 502, 10, -4 }, { 9035, 10, -4 }, { -23436, 10, -4 }, { -14493, 10, -4 }, { 36654, 10, -4 }, { 53781, 10, -4 } }, y { { -2266, 10, -4 }, { 8745, 10, -4 }, { -9125, 10, -4 }, { 684, 10, -3 }, { -11738, 10, -4 }, { 672, 10, -3 }, { -14755, 10, -4 }, { -2759, 10, -4 }, { 5932, 10, -4 }, { 181, 10, -4 }, { 16314, 10, -4 }, { -7326, 10, -4 }, { 13438, 10, -4 }, { -10201, 10, -4 }, { 26659, 10, -4 }, { -15715, 10, -4 }, { 21779, 10, -4 }, { -20645, 10, -4 }, { -16659, 10, -4 }, { 2527, 10, -4 } }, z { { 679, 10, -4 }, { 657, 10, -4 }, { -13939, 10, -4 }, { -453, 10, -4 }, { 12325, 10, -4 }, { -161, 10, -4 }, { -375, 10, -4 }, { -177, 10, -4 }, { 452, 10, -4 }, { 29, 10, -4 }, { 456, 10, -4 }, { 237, 10, -4 }, { 245, 10, -4 }, { 25, 10, -4 }, { 623, 10, -4 }, { 184, 10, -4 }, { 256, 10, -4 }, { -149, 10, -4 }, { -16036, 10, -4 }, { 375, 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 "0000017A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 41945, 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 { 40716, 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 { "10130415 120 18409446998686643025", "11132069 177 18342737403673595579", "11401426 45 18411695496018591621", "11543360 7 15719680960546163779", "11769659 78 18261104171216733955", "12032990 46 18412832403836917111", "14115302 16 17531254980350728850", "14144814 61 18409166584730189866", "14252887 29 18201729469902189962", "14325111 11 18410292480294845608", "16945 1 18339362963706761689", "18186145 218 18259702298249584005", "20281407 28 18342178860129818675", "20510252 161 18202284658596766560", "20645476 183 17604164716932155006", "22485316 2 18334853922239685217", "23402539 116 18341603832649252925", "23463225 33 18335417954472104576", "23559900 14 18342741767703435310", "2748010 2 18193274332816381955", "7364860 26 18126566949506686288" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 25177, 10, -2 }, { 751, 10, -2 }, { 146, 10, -2 }, { 78, 10, -2 }, { 57, 10, -2 }, { 13, 10, -2 }, { -5, 10, -2 }, { -113, 10, -2 }, { -11, 10, -2 }, { -38, 10, -2 }, { 4, 10, -2 }, { 64, 10, -2 }, { -2, 10, -1 }, { -6, 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 { 51051, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 147, 10, 0 } } } } }, 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, 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 1.51", "10 0.13", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.15", "16 0.15", "17 0.15", "18 0.15", "19 0.5", "2 -0.35", "20 0.5", "3 -0.77", "4 -0.77", "5 -0.7", "6 -0.52", "7 -0.52", "8 0.91", "9 0.08" } }, { 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 { 3, 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 { "8", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 anion", "1 7 acceptor", "4 1 3 4 5 anion", "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 } } }