PC-Compounds ::= { { id { id cid 67163729 }, 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 }, element { f, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 14 }, aid2 { 15, 7, 11, 16, 5, 6, 8, 9, 10, 7, 17, 14, 11, 18, 12, 19, 13, 20, 16, 15, 21, 15, 22, 23, 24, 25 }, order { single, single, double, triple, single, single, double, double, single, double, single, single, single, single, single, single, double, single, single, double, single, 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 }, conformers { { x { { -52463, 10, -4 }, { 30613, 10, -4 }, { 41736, 10, -4 }, { 2871, 10, -4 }, { -11487, 10, -4 }, { 8325, 10, -4 }, { 22131, 10, -4 }, { 11272, 10, -4 }, { -17106, 10, -4 }, { -19712, 10, -4 }, { 24947, 10, -4 }, { -30947, 10, -4 }, { -33554, 10, -4 }, { 28343, 10, -4 }, { -39171, 10, -4 }, { 34203, 10, -4 }, { 2261, 10, -4 }, { 7547, 10, -4 }, { -11126, 10, -4 }, { -15774, 10, -4 }, { -35336, 10, -4 }, { -39962, 10, -4 }, { 25356, 10, -4 }, { 39272, 10, -4 }, { 25262, 10, -4 } }, y { { -4469, 10, -4 }, { 5805, 10, -4 }, { -26022, 10, -4 }, { 2388, 10, -4 }, { 611, 10, -4 }, { 15132, 10, -4 }, { 16292, 10, -4 }, { -8648, 10, -4 }, { -11106, 10, -4 }, { 10612, 10, -4 }, { -6424, 10, -4 }, { -12823, 10, -4 }, { 8895, 10, -4 }, { 29808, 10, -4 }, { -2822, 10, -4 }, { -17229, 10, -4 }, { 24067, 10, -4 }, { -18779, 10, -4 }, { -19032, 10, -4 }, { 19768, 10, -4 }, { -21913, 10, -4 }, { 16647, 10, -4 }, { 34566, 10, -4 }, { 2914, 10, -3 }, { 36157, 10, -4 } }, z { { -26, 10, -3 }, { 442, 10, -4 }, { -2376, 10, -4 }, { 186, 10, -4 }, { 82, 10, -4 }, { 1291, 10, -4 }, { 1371, 10, -4 }, { -791, 10, -4 }, { 5155, 10, -4 }, { -5105, 10, -4 }, { -618, 10, -4 }, { 5038, 10, -4 }, { -5223, 10, -4 }, { 2548, 10, -4 }, { -152, 10, -4 }, { -1588, 10, -4 }, { 237, 10, -3 }, { -1959, 10, -4 }, { 9566, 10, -4 }, { -9433, 10, -4 }, { 9045, 10, -4 }, { -932, 10, -3 }, { 11943, 10, -4 }, { 243, 10, -3 }, { -5819, 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 "0400D65100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.05.21" }, value fval { 425719, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 20298, 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 { "10608611 8 18335414694887819797", "11471102 20 18411698802752954452", "12032990 46 18338800005168791030", "12403259 226 18335696101002421181", "12916754 54 18411983568297171051", "13134695 92 17774707693673924304", "13296908 3 18408886239208708011", "13533116 47 18343303699786459259", "13544592 145 18259984851521704503", "13955234 65 18341613771535989472", "14866123 147 17188695238972924346", "15196674 1 18409448072876781773", "15219456 202 18336263539270428665", "15375462 6 18337391655169536036", "15442244 35 18341054003889849824", "15536298 74 18410854382170550321", "17804303 29 18262522489835284519", "1813 80 17773894008198932174", "18186145 218 17895187784156942597", "200 152 18060132129305095375", "20369508 70 18335132064580639882", "20645477 70 18410852178910661623", "20671657 53 18341336574383589294", "21065198 57 18410012143800719673", "21267235 1 18338243678018270171", "21501502 16 18341621399324352505", "221490 88 18336272331042311354", "22943178 12 18260545662517894563", "23557571 272 17530957003624559349", "23559900 14 18410005529139653274", "2748010 2 18261107504085059885", "3004659 81 17896325697599872462", "3071541 37 18336834203460029860", "3286 77 18408603634555255173", "335352 9 18194402195592130373", "5104073 3 18408324402126570953", "6049 1 18114473326448781177", "69090 78 18410851105712117519", "7364860 26 18412544340596697680", "77779 3 18410856586005757265", "81228 2 17695640545837190768", "81539 233 18191868031886013148", "8809292 202 18260835864689160051", "9709674 26 18262801886121988779" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value fvec { { 31204, 10, -2 }, { 821, 10, -2 }, { 247, 10, -2 }, { 68, 10, -2 }, { 471, 10, -2 }, { 52, 10, -2 }, { 0, 10, 0 }, { -25, 10, -1 }, { 31, 10, -2 }, { -363, 10, -2 }, { -8, 10, -2 }, { 13, 10, -2 }, { 1, 10, -2 }, { 79, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 679514, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value fval { 1705, 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 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.19", "10 -0.15", "11 0.38", "12 -0.15", "13 -0.15", "14 0.14", "15 0.19", "16 0.48", "17 0.15", "18 0.15", "19 0.15", "2 -0.62", "20 0.15", "21 0.15", "22 0.15", "3 -0.56", "6 -0.15", "7 0.17", "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 "2012.05.21" }, value fval { 1, 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 2 acceptor", "1 3 acceptor", "6 2 4 6 7 8 11 rings", "6 5 9 10 12 13 15 rings" } } }, count { heavy-atom 16, 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 } } }