PC-Compounds ::= { { id { id cid 64544472 }, 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 }, element { s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 8, 10, 10, 10, 11, 12, 12, 13, 13, 14, 15, 16, 17, 17, 17, 18, 18, 18 }, aid2 { 9, 11, 14, 17, 15, 18, 7, 9, 6, 27, 28, 7, 10, 19, 11, 9, 12, 13, 20, 21, 22, 23, 14, 24, 16, 25, 15, 16, 26, 29, 30, 31, 32, 33, 34 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 5, top 7, bottom 10, below 19, parity any, type tetrahedral } }, 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 }, conformers { { x { { 17736, 10, -4 }, { -27186, 10, -4 }, { -43943, 10, -4 }, { 20414, 10, -4 }, { 45152, 10, -4 }, { 44696, 10, -4 }, { 33075, 10, -4 }, { -2756, 10, -4 }, { 11549, 10, -4 }, { 45369, 10, -4 }, { 33643, 10, -4 }, { -8177, 10, -4 }, { -11166, 10, -4 }, { -22008, 10, -4 }, { -30419, 10, -4 }, { -24998, 10, -4 }, { -29161, 10, -4 }, { -51822, 10, -4 }, { 53908, 10, -4 }, { 36747, 10, -4 }, { 54482, 10, -4 }, { 45409, 10, -4 }, { 42324, 10, -4 }, { -1764, 10, -4 }, { -7587, 10, -4 }, { -30916, 10, -4 }, { 46103, 10, -4 }, { 53515, 10, -4 }, { -33404, 10, -4 }, { -36156, 10, -4 }, { -19621, 10, -4 }, { -4991, 10, -3 }, { -50593, 10, -4 }, { -62316, 10, -4 } }, y { { -2347, 10, -3 }, { 20984, 10, -4 }, { -461, 10, -4 }, { 2061, 10, -4 }, { 12865, 10, -4 }, { 5601, 10, -4 }, { -3432, 10, -4 }, { -5701, 10, -4 }, { -7571, 10, -4 }, { 16171, 10, -4 }, { -17116, 10, -4 }, { 6864, 10, -4 }, { -16461, 10, -4 }, { 8668, 10, -4 }, { -2093, 10, -4 }, { -14658, 10, -4 }, { 29718, 10, -4 }, { -11969, 10, -4 }, { -338, 10, -4 }, { 22934, 10, -4 }, { 22204, 10, -4 }, { 11306, 10, -4 }, { -23517, 10, -4 }, { 15354, 10, -4 }, { -26414, 10, -4 }, { -23441, 10, -4 }, { 6135, 10, -4 }, { 18689, 10, -4 }, { 39083, 10, -4 }, { 25313, 10, -4 }, { 319, 10, -2 }, { -15649, 10, -4 }, { -19782, 10, -4 }, { -8858, 10, -4 } }, z { { 2537, 10, -4 }, { 5799, 10, -4 }, { 146, 10, -4 }, { -499, 10, -4 }, { -13977, 10, -4 }, { -1085, 10, -4 }, { 69, 10, -4 }, { 563, 10, -4 }, { 697, 10, -4 }, { 10169, 10, -4 }, { 1684, 10, -4 }, { 3269, 10, -4 }, { -2271, 10, -4 }, { 3138, 10, -4 }, { 305, 10, -4 }, { -2399, 10, -4 }, { -5304, 10, -4 }, { -284, 10, -3 }, { -462, 10, -4 }, { 9856, 10, -4 }, { 9379, 10, -4 }, { 19989, 10, -4 }, { 2383, 10, -4 }, { 5538, 10, -4 }, { -4725, 10, -4 }, { -4737, 10, -4 }, { -21578, 10, -4 }, { -14294, 10, -4 }, { -1583, 10, -4 }, { -12478, 10, -4 }, { -10208, 10, -4 }, { -12978, 10, -4 }, { 4738, 10, -4 }, { -2519, 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 "03D8DED800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 557785, 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 { 35526, 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 { "10366900 7 18410014376719542418", "10498660 4 18341613672694193120", "10608611 8 18340202990669419472", "10670039 82 18261407641465188964", "11715629 250 18412258433060620296", "12107183 9 17687177591531440754", "12173636 292 18411976953425186254", "12390115 104 17987535727383361937", "12916754 54 18271811155366265595", "13081056 2 18272652363687340848", "14415576 193 18410296870152361854", "15196674 1 18339923723068528603", "15342168 16 17750241468533364038", "15442244 35 18194401078858578034", "15536298 74 18412827958714772166", "17492 89 18339079259732559235", "17834072 32 18194121807147556957", "18186145 218 18128542552667862018", "20279233 1 15430038746770807682", "20510252 161 18272089357925653841", "20645477 70 18342459201631549310", "21267235 1 18411989026821315746", "21652331 79 18412543236262517041", "21709351 56 18336262319847922158", "23352939 185 18060422451872433369", "23366157 5 18043818576152128970", "23402539 116 18341606036685134439", "23557571 272 18272942613161184492", "23559900 14 17912640211871198798", "245318 6 16809563181825311940", "3545911 37 18409450310438834886", "4214541 1 18339642226727790218", "4340502 62 17095241428137441619", "4463277 17 18342739629110311115", "474 4 17894918464138061782", "5104073 3 18337673014224179099", "5281201 14 18129671798692046558", "5486654 2 18337675329523124919", "57096353 35 18341609343198107166", "58051976 378 18411138064913685430", "7364860 26 18270681961884411406", "77779 3 18339644438514842722", "7808743 9 18051407676738850808", "9709674 26 18340211782315318519" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35258, 10, -2 }, { 1013, 10, -2 }, { 259, 10, -2 }, { 81, 10, -2 }, { 138, 10, -2 }, { 94, 10, -2 }, { -7, 10, -2 }, { 234, 10, -2 }, { -64, 10, -2 }, { -7, 10, -1 }, { -7, 10, -2 }, { 56, 10, -2 }, { 26, 10, -2 }, { -19, 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 { 73268, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2052, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 10, 15, 14, 17, 23, 2, 9, 11, 4, 3, 18, 6, 19, 5, 22, 21, 20, 8, 7, 25, 13, 16, 12, 24 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.08", "11 -0.11", "12 -0.15", "13 -0.15", "14 0.08", "15 0.08", "16 -0.15", "17 0.28", "18 0.28", "2 -0.36", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.36", "28 0.36", "3 -0.36", "4 -0.57", "5 -0.99", "6 0.45", "7 0.05", "8 0.05", "9 0.33" } }, { 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, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "5 1 4 7 9 11 rings", "6 8 12 13 14 15 16 rings" } } }, count { heavy-atom 18, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }