PC-Compound ::= { id { id cid 11506498 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { o, o, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h }, isotope { { aid 16, value 3 }, { aid 17, value 3 }, { aid 18, value 3 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10 }, aid2 { 9, 21, 11, 22, 6, 19, 20, 5, 6, 12, 13, 7, 8, 14, 15, 9, 16, 10, 17, 11, 11, 18 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { -2249, 10, -3 }, { -33538, 10, -4 }, { 4412, 10, -3 }, { 21623, 10, -4 }, { 7043, 10, -4 }, { 29854, 10, -4 }, { -1051, 10, -4 }, { 1499, 10, -4 }, { -14688, 10, -4 }, { -1214, 10, -3 }, { -20232, 10, -4 }, { 23307, 10, -4 }, { 25124, 10, -4 }, { 26653, 10, -4 }, { 28243, 10, -4 }, { 3215, 10, -4 }, { 77, 10, -2 }, { -16329, 10, -4 }, { 47201, 10, -4 }, { 45746, 10, -4 }, { -31625, 10, -4 }, { -35577, 10, -4 } }, y { { 19561, 10, -4 }, { -5729, 10, -4 }, { 2358, 10, -4 }, { -5, 10, -3 }, { -1516, 10, -4 }, { 1192, 10, -4 }, { 9804, 10, -4 }, { -14211, 10, -4 }, { 8433, 10, -4 }, { -15582, 10, -4 }, { -4261, 10, -4 }, { 8728, 10, -4 }, { -8648, 10, -4 }, { 9967, 10, -4 }, { -755, 10, -3 }, { 19728, 10, -4 }, { -23108, 10, -4 }, { -2553, 10, -3 }, { -5753, 10, -4 }, { 10436, 10, -4 }, { 16754, 10, -4 }, { -15202, 10, -4 } }, z { { -588, 10, -4 }, { -3855, 10, -4 }, { -3453, 10, -4 }, { 6616, 10, -4 }, { 3852, 10, -4 }, { -6284, 10, -4 }, { 2902, 10, -4 }, { 2211, 10, -4 }, { 309, 10, -4 }, { -379, 10, -4 }, { -1332, 10, -4 }, { 12997, 10, -4 }, { 12485, 10, -4 }, { -12017, 10, -4 }, { -12696, 10, -4 }, { 4154, 10, -4 }, { 2908, 10, -4 }, { -1638, 10, -4 }, { 1901, 10, -4 }, { 255, 10, -3 }, { -2415, 10, -4 }, { -4689, 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 "00AF934200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 186305, 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 { 25376, 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 { "11206711 2 18339347613704740133", "12032990 46 18267585900037991675", "12251169 10 9295292742032863750", "12716758 59 18413950589993045786", "12897270 3 18411133662408455622", "12932764 1 17775273972163475354", "13024252 1 17894914057106172035", "13380535 21 18198630921591394281", "14325111 11 18410012092166166576", "14911166 2 18339071683562424607", "14993402 34 18113333132721888150", "15775835 57 18187649050903396596", "16945 1 18339631326211705771", "20201158 50 17989494034759137902", "20645464 45 17773856727513466258", "20645476 183 17749667484339843530", "20653085 51 18261689085959993544", "21040471 1 18267856199213912003", "21293036 1 18409728490853681310", "21501502 16 18267298725307200995", "23402539 116 18341040891349167302", "23402655 69 18196632027360428765", "23552423 10 18118398445368462035", "23559900 14 18202000981351183490", "2748010 2 18195806271887961503", "369184 2 10087642585101333034", "5084963 1 18131349734597059177", "53812653 8 18335416855071428627", "6333449 129 18343301452917260912" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 20966, 10, -2 }, { 533, 10, -2 }, { 151, 10, -2 }, { 72, 10, -2 }, { 462, 10, -2 }, { 12, 10, -2 }, { 2, 10, -2 }, { 56, 10, -2 }, { -119, 10, -2 }, { -111, 10, -2 }, { 3, 10, -2 }, { 23, 10, -2 }, { -1, 10, -2 }, { -1, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 430738, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1214, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 10, 11, 6, 3, 7, 8, 5, 9, 4, 12, 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 { "18", "1 -0.53", "10 -0.15", "11 0.08", "16 0.15", "17 0.15", "18 0.15", "19 0.36", "2 -0.53", "20 0.36", "21 0.45", "22 0.45", "3 -0.99", "4 0.14", "5 -0.14", "6 0.27", "7 -0.15", "8 -0.15", "9 0.08" } }, { 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 "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "5", "1 1 donor", "1 2 donor", "1 3 cation", "1 3 donor", "6 5 7 8 9 10 11 rings" } } }, count { heavy-atom 11, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 3, covalent-unit 1, tautomers 18 } }