PC-Compounds ::= { { id { id cid 2787703 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { s, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10 }, aid2 { 11, 5, 11, 17, 11, 20, 21, 5, 6, 8, 7, 9, 12, 10, 13, 14, 15, 16, 10, 19, 18 }, order { double, single, single, single, single, single, single, single, 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 }, conformers { { x { { 37895, 10, -4 }, { 11784, 10, -4 }, { 23893, 10, -4 }, { -11859, 10, -4 }, { -1495, 10, -4 }, { -25052, 10, -4 }, { -4325, 10, -4 }, { -9125, 10, -4 }, { -2788, 10, -3 }, { -17517, 10, -4 }, { 23681, 10, -4 }, { -33249, 10, -4 }, { 3519, 10, -4 }, { -1773, 10, -4 }, { -5409, 10, -4 }, { -18161, 10, -4 }, { 12977, 10, -4 }, { -19728, 10, -4 }, { -38152, 10, -4 }, { 325, 10, -2 }, { 15587, 10, -4 } }, y { { -3064, 10, -4 }, { -5213, 10, -4 }, { 10378, 10, -4 }, { -10011, 10, -4 }, { -918, 10, -4 }, { -5524, 10, -4 }, { 1266, 10, -3 }, { -24612, 10, -4 }, { 8054, 10, -4 }, { 17146, 10, -4 }, { 1105, 10, -4 }, { -12471, 10, -4 }, { 19945, 10, -4 }, { -26321, 10, -4 }, { -28866, 10, -4 }, { -30151, 10, -4 }, { -14581, 10, -4 }, { 27711, 10, -4 }, { 11548, 10, -4 }, { 15059, 10, -4 }, { 12825, 10, -4 } }, z { { 6898, 10, -4 }, { 2156, 10, -4 }, { -10941, 10, -4 }, { -632, 10, -4 }, { 1489, 10, -4 }, { -1268, 10, -4 }, { 2974, 10, -4 }, { -2257, 10, -4 }, { 218, 10, -4 }, { 2339, 10, -4 }, { -975, 10, -4 }, { -29, 10, -2 }, { 484, 10, -3 }, { -10192, 10, -4 }, { 7123, 10, -4 }, { -5032, 10, -4 }, { 5941, 10, -4 }, { 3543, 10, -4 }, { -262, 10, -4 }, { -13575, 10, -4 }, { -16222, 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 "002A897700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 395801, 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 { 20334, 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 { "12716758 59 18343868796733008874", "13024252 1 14634868635039100793", "13380535 76 18341328903218954119", "14144814 61 18334573512815771258", "14325111 11 18340204085807017136", "15669948 3 18339924934650375750", "15775835 57 18334580101095396528", "16945 1 18341618143659630921", "17846911 113 18272083868662258137", "193761 8 17764023971341444201", "20645464 45 17704067399966937290", "20645476 183 17969237757372698134", "20871998 184 18130227176249113135", "21040471 1 18341049623112521267", "23402539 116 18272355473893598653", "23463225 33 18262797359220956586", "23552423 10 18122347882856514151", "23559900 14 18202280278679189906", "2748010 2 18123478184951594671", "369184 2 18410291423574492384", "6333449 129 18272081703887815145", "7364860 26 17768247912262552119", "75552 356 18412258454451034826", "9939556 21 18260548965469071054" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 22026, 10, -2 }, { 506, 10, -2 }, { 189, 10, -2 }, { 77, 10, -2 }, { 434, 10, -2 }, { 76, 10, -2 }, { 6, 10, -2 }, { -58, 10, -2 }, { -41, 10, -2 }, { -113, 10, -2 }, { 1, 10, -1 }, { 38, 10, -2 }, { -1, 10, -1 }, { -41, 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 { 442178, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1312, 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, 7, 18, 16, 19, 17, 14, 10, 13, 12, 6, 11, 3, 4, 15, 8, 9, 5, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.38", "10 -0.15", "11 0.5", "12 0.15", "13 0.15", "17 0.37", "18 0.15", "19 0.15", "2 -0.55", "20 0.37", "21 0.37", "3 -0.8", "4 -0.14", "5 0.12", "6 -0.15", "7 -0.15", "8 0.14", "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 { "4", "1 1 acceptor", "1 2 donor", "1 3 donor", "6 4 5 6 7 9 10 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 0, covalent-unit 1, tautomers 3 } } }