PC-Compounds ::= { { id { id cid 478574 }, 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 }, element { f, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 8, 8, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 18, 18, 19, 19, 20 }, aid2 { 17, 9, 10, 6, 7, 10, 7, 12, 8, 13, 9, 9, 14, 11, 12, 15, 18, 16, 21, 17, 22, 19, 23, 17, 24, 20, 25, 20, 26, 27 }, order { single, double, double, single, single, single, double, single, double, single, single, single, single, single, single, double, double, double, single, double, 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 }, conformers { { x { { -55599, 10, -4 }, { -12307, 10, -4 }, { 8007, 10, -4 }, { -511, 10, -4 }, { 13768, 10, -4 }, { -14467, 10, -4 }, { 2212, 10, -4 }, { -21175, 10, -4 }, { -10982, 10, -4 }, { 9487, 10, -4 }, { 23196, 10, -4 }, { 24747, 10, -4 }, { -21667, 10, -4 }, { -34919, 10, -4 }, { 34376, 10, -4 }, { -35651, 10, -4 }, { -42204, 10, -4 }, { 37681, 10, -4 }, { 47176, 10, -4 }, { 4883, 10, -3 }, { -16911, 10, -4 }, { -39904, 10, -4 }, { 33324, 10, -4 }, { -4157, 10, -3 }, { 39158, 10, -4 }, { 55883, 10, -4 }, { 58821, 10, -4 } }, y { { -3025, 10, -4 }, { 29828, 10, -4 }, { -24631, 10, -4 }, { -2897, 10, -4 }, { 1633, 10, -3 }, { -4945, 10, -4 }, { 10683, 10, -4 }, { 734, 10, -3 }, { 17839, 10, -4 }, { -12472, 10, -4 }, { -6582, 10, -4 }, { 7442, 10, -4 }, { -1675, 10, -3 }, { 8462, 10, -4 }, { -14989, 10, -4 }, { -15899, 10, -4 }, { -3431, 10, -4 }, { 1278, 10, -3 }, { -9463, 10, -4 }, { 438, 10, -3 }, { -26481, 10, -4 }, { 1808, 10, -3 }, { -25802, 10, -4 }, { -25017, 10, -4 }, { 23554, 10, -4 }, { -15958, 10, -4 }, { 8643, 10, -4 } }, z { { -36, 10, -4 }, { 14, 10, -4 }, { 33, 10, -4 }, { 9, 10, -4 }, { 8, 10, -4 }, { 7, 10, -4 }, { 7, 10, -4 }, { 4, 10, -4 }, { 6, 10, -4 }, { 14, 10, -4 }, { 3, 10, -4 }, { 3, 10, -4 }, { 6, 10, -4 }, { -5, 10, -4 }, { -12, 10, -4 }, { -4, 10, -4 }, { -9, 10, -4 }, { -8, 10, -4 }, { -23, 10, -4 }, { -2, 10, -3 }, { 6, 10, -4 }, { -12, 10, -4 }, { -14, 10, -4 }, { -11, 10, -4 }, { -8, 10, -4 }, { -34, 10, -4 }, { -29, 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 "00074D6E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 622954, 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 { 30673, 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 { "10616163 171 18411702054117336398", "10906281 52 18338818753022628979", "10967382 1 18410855494503743906", "11132069 177 18411415120358219618", "11471102 20 18410290324057550903", "11578080 2 16880465970356684494", "11806522 49 18409167710027491020", "12236239 1 17846500348612061643", "12403259 226 18411694358037296736", "13140716 1 18339366373979256401", "13288520 33 18412547604296939686", "13583140 156 14261349124820167431", "138480 1 14952091620723916800", "13862211 1 18410851070772195343", "14115302 16 17894640282815984174", "14178342 30 18049709738315669440", "14790565 3 18411427193670115785", "15196674 1 18410855455833194500", "15442244 35 18193274083945922090", "15536298 74 18342457054104936442", "16945 1 18338516313819988097", "17492 89 18265331716317464962", "17804303 29 18413672409082301064", "1813 80 17458346346563308493", "19141452 34 18201439216186568639", "19591789 44 18339079414113563255", "200 152 18202560687892094287", "20261772 1 18131067168720131230", "20510252 161 18271525295222671224", "20645477 70 18412826854744828926", "21029758 11 18413103983330466041", "21267235 1 18410583880883032971", "21279426 13 18265894653427312205", "21421861 104 18043247929516645451", "221490 88 18118972626850967635", "2334 1 18266742569891464295", "23402539 116 18342733052603024455", "23463225 33 18409449214847472164", "23557571 272 18201728310171466324", "23559900 14 18340763836479626248", "26918003 58 18040152941622954827", "2748010 2 18267580393509674801", "2871803 45 18335699420990872870", "335352 9 18338798901261807125", "34934 24 18410287004633588335", "350125 39 18410575085370376392", "3545911 37 18410013243201597158", "4214541 1 18410856525290925508", "474 4 17313675974679057604", "5104073 3 18411419483839284296", "5283173 99 18115295671337666941", "59755656 215 18410860923886303606", "69090 78 18342173375667838014", "8809292 202 18260833725858789219", "9709674 26 18340493261686879126" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38262, 10, -2 }, { 934, 10, -2 }, { 229, 10, -2 }, { 59, 10, -2 }, { 1, 10, -1 }, { 44, 10, -2 }, { 0, 10, 0 }, { -152, 10, -2 }, { -1, 10, -2 }, { -22, 10, -2 }, { 0, 10, 0 }, { 3, 10, -2 }, { -1, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 880282, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1974, 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 "2010.05.05" }, value ivec { 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 { "27", "1 -0.19", "10 0.54", "11 0.09", "12 0.18", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.19", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.57", "4 -0.24", "5 -0.63", "6 0.12", "7 0.51", "8 0.09", "9 0.48" } }, { 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 { 0, 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 { "6", "1 2 acceptor", "1 3 acceptor", "5 4 6 7 8 9 rings", "6 11 12 15 18 19 20 rings", "6 4 5 7 10 11 12 rings", "6 6 8 13 14 16 17 rings" } } }, count { heavy-atom 20, 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 } } }