PC-Compounds ::= { { id { id cid 6626 }, 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 { s, o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15 }, aid2 { 2, 3, 6, 7, 16, 26, 17, 27, 8, 10, 9, 11, 12, 18, 13, 19, 14, 20, 15, 21, 16, 22, 17, 23, 16, 24, 17, 25 }, order { double, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, double, 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 }, conformers { { x { { -23, 10, -4 }, { -235, 10, -4 }, { 604, 10, -4 }, { -47904, 10, -4 }, { 47803, 10, -4 }, { -14202, 10, -4 }, { 14352, 10, -4 }, { -19856, 10, -4 }, { 19786, 10, -4 }, { -19876, 10, -4 }, { 19807, 10, -4 }, { -31179, 10, -4 }, { 31096, 10, -4 }, { -31201, 10, -4 }, { 31118, 10, -4 }, { -36852, 10, -4 }, { 36762, 10, -4 }, { -15565, 10, -4 }, { 15472, 10, -4 }, { -15607, 10, -4 }, { 15515, 10, -4 }, { -35528, 10, -4 }, { 35389, 10, -4 }, { -35517, 10, -4 }, { 35477, 10, -4 }, { -50472, 10, -4 }, { 50349, 10, -4 } }, y { { 16164, 10, -4 }, { 23472, 10, -4 }, { 23462, 10, -4 }, { -18261, 10, -4 }, { -18338, 10, -4 }, { 5969, 10, -4 }, { 5793, 10, -4 }, { 1899, 10, -4 }, { 1869, 10, -4 }, { 1896, 10, -4 }, { 1862, 10, -4 }, { -6246, 10, -4 }, { -6294, 10, -4 }, { -6249, 10, -4 }, { -6301, 10, -4 }, { -10319, 10, -4 }, { -10377, 10, -4 }, { 4903, 10, -4 }, { 489, 10, -3 }, { 4868, 10, -4 }, { 4842, 10, -4 }, { -9397, 10, -4 }, { -9415, 10, -4 }, { -9369, 10, -4 }, { -9469, 10, -4 }, { -20101, 10, -4 }, { -20178, 10, -4 } }, z { { 1, 10, -4 }, { -12592, 10, -4 }, { 12596, 10, -4 }, { 46, 10, -4 }, { -48, 10, -4 }, { 9, 10, -4 }, { -8, 10, -4 }, { 12095, 10, -4 }, { -12094, 10, -4 }, { -12066, 10, -4 }, { 12066, 10, -4 }, { 12106, 10, -4 }, { -12107, 10, -4 }, { -12054, 10, -4 }, { 12053, 10, -4 }, { 33, 10, -4 }, { -34, 10, -4 }, { 21612, 10, -4 }, { -21585, 10, -4 }, { -21604, 10, -4 }, { 2158, 10, -3 }, { 21552, 10, -4 }, { -21589, 10, -4 }, { -21527, 10, -4 }, { 2149, 10, -3 }, { -9154, 10, -4 }, { -9254, 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 "000019E200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 299539, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30463, 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 { "10498660 4 11602816921726694271", "10618630 7 18412829062225649822", "11046707 91 18340769247774175294", "11543360 7 15791737420406750966", "11578080 2 18410564089553277668", "11640471 11 9078836208340741937", "122479 349 9799396841725337322", "12251169 10 15697999638896415053", "12363563 72 18409448089539692743", "12507560 40 14907910335841913130", "12633257 1 15697995258030175895", "12707595 3 18260546761818558209", "12892183 10 15697728020859372050", "13296908 3 18410567392382205877", "14252887 29 18341045323882010776", "14341114 328 15051447266590589787", "15342168 16 9727639405909306787", "1741750 31 9799397932684077340", "1798214 55 9871752407414298627", "1813 80 18341908384649022236", "18186145 218 11891330911574321448", "193927 3 18410583880761837090", "19765921 60 8574439690500887749", "19862831 5 16298386850894436458", "200 152 17458069235705678770", "20112054 13 10807932673874256906", "20361792 2 18409166623279660365", "20388580 30 18261678172173859517", "20645477 70 18116709810773163719", "20671657 53 18040436594280037884", "20871999 31 16805319981436982007", "21713013 43 16950287338216685795", "21731228 192 12751234804935721012", "21731516 1 18410580586521700193", "22646028 28 18410575084668671975", "23402539 116 18334578989025803922", "23402655 69 14345791621917503902", "23403322 49 18260545584897714562", "23557571 272 17459173209425310724", "25 1 12901544590204346540", "27216 239 11239701003224411391", "276578 36 11095889259020122164", "3082319 5 15719389525207789411", "3286 77 17846776312845136034", "4028521 119 12612753518793676135", "465052 167 18264219165680395231", "5262128 65 16081378439890971382", "633830 44 11458692872974622323", "7097593 13 15338838638287302550", "7970288 3 18410577283687490759", "81228 2 18198060266098236457", "83771 10 18413111658078106900", "90316 7 16415206684823660625" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 33022, 10, -2 }, { 798, 10, -2 }, { 187, 10, -2 }, { 147, 10, -2 }, { 7, 10, -2 }, { 75, 10, -2 }, { 0, 10, 0 }, { -666, 10, -2 }, { 0, 10, 0 }, { -1, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 17, 10, -2 }, { 2, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 701615, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1843, 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 1.32", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.08", "17 0.08", "18 0.15", "19 0.15", "2 -0.65", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.45", "27 0.45", "3 -0.65", "4 -0.53", "5 -0.53", "6 -0.01", "7 -0.01", "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 { 2, 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", "1 4 donor", "1 5 donor", "6 6 8 10 12 14 16 rings", "6 7 9 11 13 15 17 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 3 } } }