PC-Compound ::= { id { id cid 3236554 }, 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 }, element { cl, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 12, 14, 15, 15, 15, 16, 16, 16, 17 }, aid2 { 11, 10, 17, 13, 6, 13, 20, 14, 17, 8, 9, 11, 12, 15, 11, 18, 12, 19, 13, 14, 21, 16, 22, 23, 24, 25, 26, 27, 28 }, order { single, single, single, double, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, 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 }, conformers { { x { { 45776, 10, -4 }, { -26611, 10, -4 }, { -12039, 10, -4 }, { -2172, 10, -4 }, { -47669, 10, -4 }, { 11465, 10, -4 }, { 38731, 10, -4 }, { 20835, 10, -4 }, { 15729, 10, -4 }, { -26305, 10, -4 }, { 34469, 10, -4 }, { 29361, 10, -4 }, { -13016, 10, -4 }, { -38634, 10, -4 }, { 53242, 10, -4 }, { -43158, 10, -4 }, { -40004, 10, -4 }, { 17489, 10, -4 }, { 9148, 10, -4 }, { -4472, 10, -4 }, { 3251, 10, -3 }, { 58256, 10, -4 }, { 58101, 10, -4 }, { 54768, 10, -4 }, { -39537, 10, -4 }, { -39484, 10, -4 }, { -54088, 10, -4 }, { -43021, 10, -4 } }, y { { 21378, 10, -4 }, { 14654, 10, -4 }, { -173, 10, -2 }, { 3893, 10, -4 }, { 6409, 10, -4 }, { 947, 10, -4 }, { -4947, 10, -4 }, { 11281, 10, -4 }, { -12333, 10, -4 }, { 1281, 10, -4 }, { 8334, 10, -4 }, { -1528, 10, -3 }, { -5064, 10, -4 }, { -3906, 10, -4 }, { -8528, 10, -4 }, { -17895, 10, -4 }, { 17078, 10, -4 }, { 21634, 10, -4 }, { -20901, 10, -4 }, { 1381, 10, -3 }, { -25683, 10, -4 }, { -4693, 10, -4 }, { -4469, 10, -4 }, { -19377, 10, -4 }, { -23063, 10, -4 }, { -23234, 10, -4 }, { -18499, 10, -4 }, { 27445, 10, -4 } }, z { { -113, 10, -4 }, { 107, 10, -4 }, { -134, 10, -4 }, { -309, 10, -4 }, { 257, 10, -4 }, { -157, 10, -4 }, { 152, 10, -4 }, { -202, 10, -4 }, { 41, 10, -4 }, { -52, 10, -4 }, { -48, 10, -4 }, { 195, 10, -4 }, { -291, 10, -4 }, { 32, 10, -4 }, { 322, 10, -4 }, { -92, 10, -4 }, { 291, 10, -4 }, { -358, 10, -4 }, { 89, 10, -4 }, { -389, 10, -4 }, { 349, 10, -4 }, { -8626, 10, -4 }, { 9256, 10, -4 }, { 471, 10, -4 }, { -9034, 10, -4 }, { 8728, 10, -4 }, { -65, 10, -4 }, { 447, 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 "003162CA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 3732, 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 { 20297, 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 { "10014705 185 18259980458118450461", "10608611 8 18410572894245835577", "10616163 171 18412545431344934807", "11471102 20 18411136935727403668", "12107183 9 17761772862489947595", "13081056 2 18409449180545963924", "13167823 11 18411416219659207974", "13675066 3 18059850662596630858", "14341114 176 18409174324314225545", "14415576 193 18411140238393717652", "15196674 1 18410856581183314756", "15239154 128 18410857663573355492", "15442244 35 18194965136749674114", "15536298 74 18412263939129553036", "17834072 33 18412544335995697462", "17844677 252 18411708685488806144", "18186145 218 18040711446269341806", "200 152 17988921167594205195", "20645477 70 18343024380904631598", "21065198 57 18410293566768415295", "21267235 1 18410864256321768070", "21452121 103 18342448284335983232", "21709351 56 18409442579397209494", "23402539 116 18342731906083866885", "23402655 69 18343018878391947388", "23559900 14 18199748051275758350", "245318 6 16810403234257489268", "29717793 49 17988923340467907804", "3545911 37 18410294683860825901", "42 15 18335422356882206758", "4214541 1 18410855442958848613", "474 4 17677617625938773612", "4990 188 18201728331820226878", "5104073 3 18409730672691754760", "542803 24 17489874838194661664", "69090 78 18411979165528619583", "7495541 125 17560796692555775994", "77779 3 18411138034627049743", "90127 26 18334022700313444944", "9709674 26 18411144644598231183", "9971528 1 17894631461507137348" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33002, 10, -2 }, { 1157, 10, -2 }, { 2, 10, 0 }, { 6, 10, -1 }, { 68, 10, -2 }, { 26, 10, -2 }, { 0, 10, 0 }, { 126, 10, -2 }, { -1, 10, -1 }, { -25, 10, -2 }, { 0, 10, 0 }, { -6, 10, -2 }, { 0, 10, 0 }, { -5, 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 { 701258, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1854, 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 "2012.02.08" }, value ivec { 1, 15, 17, 3, 14, 16, 10, 18, 11, 4, 12, 9, 13, 7, 8, 6, 5, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "22", "1 -0.18", "10 0.05", "11 0.18", "12 -0.15", "13 0.71", "14 0.05", "15 0.14", "16 0.18", "17 0.33", "18 0.15", "19 0.15", "2 -0.28", "20 0.37", "21 0.15", "28 0.15", "3 -0.57", "4 -0.55", "5 -0.57", "6 0.12", "7 -0.14", "8 -0.15", "9 -0.15" } }, { 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 { 3, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "4", "1 3 acceptor", "1 4 donor", "5 2 5 10 14 17 rings", "6 6 7 8 9 11 12 rings" } } }, count { heavy-atom 17, 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 2 } }