PC-Compounds ::= { { id { id cid 68543778 }, 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 { s, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 6, 6, 6, 7, 8, 8, 9, 9, 11, 11, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17 }, aid2 { 5, 7, 10, 4, 10, 19, 5, 8, 11, 7, 10, 13, 14, 9, 18, 12, 15, 12, 20, 21, 16, 22, 17, 23, 24, 25, 26, 17, 27, 28 }, order { single, single, double, single, single, single, double, single, single, single, single, double, double, double, single, single, single, double, single, 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 }, conformers { { x { { 3315, 10, -4 }, { 16358, 10, -4 }, { -3637, 10, -4 }, { -12816, 10, -4 }, { -10791, 10, -4 }, { 18131, 10, -4 }, { 16098, 10, -4 }, { -25139, 10, -4 }, { -35023, 10, -4 }, { 1017, 10, -3 }, { -20837, 10, -4 }, { -32829, 10, -4 }, { 28601, 10, -4 }, { 24546, 10, -4 }, { -47904, 10, -4 }, { 36892, 10, -4 }, { 34865, 10, -4 }, { -26972, 10, -4 }, { -7818, 10, -4 }, { -19524, 10, -4 }, { -40434, 10, -4 }, { 3038, 10, -3 }, { 23194, 10, -4 }, { -54889, 10, -4 }, { -46335, 10, -4 }, { -52533, 10, -4 }, { 44934, 10, -4 }, { 4132, 10, -3 } }, y { { 11532, 10, -4 }, { -27173, 10, -4 }, { -16844, 10, -4 }, { -6194, 10, -4 }, { 6808, 10, -4 }, { -5169, 10, -4 }, { 7745, 10, -4 }, { -9404, 10, -4 }, { 276, 10, -4 }, { -16931, 10, -4 }, { 16476, 10, -4 }, { 13256, 10, -4 }, { -7616, 10, -4 }, { 18114, 10, -4 }, { -3291, 10, -4 }, { 2771, 10, -4 }, { 15643, 10, -4 }, { -19551, 10, -4 }, { -26116, 10, -4 }, { 26617, 10, -4 }, { 20922, 10, -4 }, { -1761, 10, -3 }, { 2826, 10, -3 }, { -7403, 10, -4 }, { -10708, 10, -4 }, { 5457, 10, -4 }, { 804, 10, -4 }, { 23758, 10, -4 } }, z { { -16798, 10, -4 }, { -7349, 10, -4 }, { -3441, 10, -4 }, { -2143, 10, -4 }, { -6981, 10, -4 }, { -238, 10, -4 }, { -5143, 10, -4 }, { 3807, 10, -4 }, { 5553, 10, -4 }, { -4381, 10, -4 }, { -5217, 10, -4 }, { 1125, 10, -4 }, { 8797, 10, -4 }, { -906, 10, -4 }, { 12162, 10, -4 }, { 13004, 10, -4 }, { 815, 10, -3 }, { 7313, 10, -4 }, { -3025, 10, -4 }, { -8945, 10, -4 }, { 2338, 10, -4 }, { 12704, 10, -4 }, { -4598, 10, -4 }, { 4806, 10, -4 }, { 20067, 10, -4 }, { 16855, 10, -4 }, { 20032, 10, -4 }, { 11375, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0415E52200000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 67319, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 25387, 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 228 18201163148093310912", "10608611 8 18338233739627269733", "10980938 120 18342740714850755131", "1100329 8 16030427449075040301", "11086676 242 18040989661793240176", "11132069 177 18410011065700657315", "11680986 33 18192992621542721229", "11796584 16 15140680319629762945", "12251169 10 18260824925423014928", "12382932 28 18408317774448882225", "12400797 245 17821722845136663172", "12507560 40 18339362968128426965", "12644460 14 17241631548230241229", "12696612 119 18186521011939135116", "12892183 10 18040987449690040768", "13140716 1 18047758388380568017", "14026960 21 18409448115483686849", "14178342 30 18042128661424305521", "14223421 5 18337672997176333717", "14289901 80 18059570261625332547", "15219456 202 18339079281275025535", "15309172 13 18339348751855054172", "15375462 478 18040713701375131013", "15536298 74 18341901749109029583", "15775835 57 18201439232828094712", "16945 1 18411133623695715078", "17804303 29 18263086517735826350", "18186145 218 17846502525738468172", "18981168 100 14475566872128004745", "19049666 15 17976815393905872301", "20361792 2 15213017150270192029", "20559304 39 18187661218461408933", "21041028 32 17700978734819261170", "21501925 9 17967818266829247749", "21524375 3 18201150070102907054", "21637258 2 15285626678266448440", "21731228 192 18341043129306845994", "21756936 100 17843111774272464408", "22854114 111 18343585126969857833", "22854114 59 18342175574664538065", "23184049 59 18334007315577001588", "23382010 3 12679173951165171796", "23388829 49 18120651598386671303", "23463225 33 18186519929470421277", "23559900 14 18042981886668684703", "2748010 2 18190738622484189151", "276578 36 18060422421501472558", "2838139 119 14619644883378189450", "394222 165 17099773760695257989", "49207404 50 18410303514234511051", "5104073 3 18337684005873456753", "5374978 207 18260837003388068161", "6049 1 18193283996392597453", "7097593 13 17969203604167423922", "7364860 26 18200600193982364750", "81228 2 17621012688587191206", "84936 31 17488457477792103806", "90316 7 17313657153409835965" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34285, 10, -2 }, { 712, 10, -2 }, { 214, 10, -2 }, { 122, 10, -2 }, { 386, 10, -2 }, { 55, 10, -2 }, { -5, 10, -2 }, { -102, 10, -2 }, { 405, 10, -2 }, { -86, 10, -2 }, { -53, 10, -2 }, { -27, 10, -2 }, { -12, 10, -2 }, { 54, 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 { 743307, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1869, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.2", "10 0.54", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.14", "16 -0.15", "17 -0.15", "18 0.15", "19 0.37", "2 -0.57", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "27 0.15", "28 0.15", "3 -0.55", "4 0.12", "5 0.1", "6 0.09", "7 0.1", "8 -0.15", "9 -0.14" } }, { 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 { 4, 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 { "5", "1 2 acceptor", "1 3 donor", "6 4 5 8 9 11 12 rings", "6 6 7 13 14 16 17 rings", "7 1 3 4 5 6 7 10 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 } } }