PC-Compounds ::= { { id { id cid 56200637 }, 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, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, element { f, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 16, 16, 17, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25 }, aid2 { 26, 9, 21, 15, 18, 8, 15, 33, 13, 18, 39, 8, 9, 27, 28, 29, 30, 31, 32, 12, 14, 19, 14, 16, 18, 17, 20, 15, 34, 35, 36, 17, 37, 38, 40, 41, 42, 43, 44, 45, 22, 23, 24, 46, 25, 47, 26, 48, 26, 49 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { -14881, 10, -4 }, { 36685, 10, -4 }, { 18316, 10, -4 }, { -274, 10, -4 }, { 34335, 10, -4 }, { -1304, 10, -4 }, { 51149, 10, -4 }, { 45452, 10, -4 }, { 4095, 10, -3 }, { -38114, 10, -4 }, { -20211, 10, -4 }, { -46091, 10, -4 }, { 11915, 10, -4 }, { -25174, 10, -4 }, { 21621, 10, -4 }, { -28187, 10, -4 }, { -41127, 10, -4 }, { -6426, 10, -4 }, { -43204, 10, -4 }, { -5997, 10, -3 }, { 23835, 10, -4 }, { 1779, 10, -3 }, { 16802, 10, -4 }, { 471, 10, -3 }, { 3724, 10, -4 }, { -2322, 10, -4 }, { 59705, 10, -4 }, { 54862, 10, -4 }, { 53177, 10, -4 }, { 4248, 10, -3 }, { 4566, 10, -3 }, { 32677, 10, -4 }, { 36165, 10, -4 }, { 11917, 10, -4 }, { 14737, 10, -4 }, { -19034, 10, -4 }, { -24508, 10, -4 }, { -47209, 10, -4 }, { -7083, 10, -4 }, { -35763, 10, -4 }, { -52089, 10, -4 }, { -45656, 10, -4 }, { -6617, 10, -3 }, { -59858, 10, -4 }, { -64837, 10, -4 }, { 23007, 10, -4 }, { 21458, 10, -4 }, { 12, 10, -4 }, { -1759, 10, -4 } }, y { { -32753, 10, -4 }, { -13678, 10, -4 }, { 14433, 10, -4 }, { 10601, 10, -4 }, { 21624, 10, -4 }, { 24457, 10, -4 }, { 4332, 10, -4 }, { 13922, 10, -4 }, { -5929, 10, -4 }, { 5725, 10, -4 }, { 10274, 10, -4 }, { 1174, 10, -4 }, { 29873, 10, -4 }, { 10276, 10, -4 }, { 21223, 10, -4 }, { 5722, 10, -4 }, { 1173, 10, -4 }, { 15105, 10, -4 }, { 5812, 10, -4 }, { -3755, 10, -4 }, { -18431, 10, -4 }, { -21311, 10, -4 }, { -20389, 10, -4 }, { -26147, 10, -4 }, { -25228, 10, -4 }, { -28106, 10, -4 }, { -867, 10, -4 }, { 9971, 10, -4 }, { 21134, 10, -4 }, { 8551, 10, -4 }, { -12573, 10, -4 }, { -608, 10, -4 }, { 27869, 10, -4 }, { 39918, 10, -4 }, { 30479, 10, -4 }, { 13461, 10, -4 }, { 5678, 10, -4 }, { -2333, 10, -4 }, { 28093, 10, -4 }, { 9752, 10, -4 }, { 12154, 10, -4 }, { -4345, 10, -4 }, { 4177, 10, -4 }, { -12365, 10, -4 }, { -6992, 10, -4 }, { -20212, 10, -4 }, { -18146, 10, -4 }, { -28439, 10, -4 }, { -26742, 10, -4 } }, z { { -675, 10, -4 }, { -2056, 10, -4 }, { -16214, 10, -4 }, { 18677, 10, -4 }, { -989, 10, -4 }, { 93, 10, -4 }, { 4283, 10, -4 }, { -6088, 10, -4 }, { 9072, 10, -4 }, { -9236, 10, -4 }, { 6337, 10, -4 }, { 1263, 10, -4 }, { 123, 10, -3 }, { -6698, 10, -4 }, { -6526, 10, -4 }, { 16837, 10, -4 }, { 14299, 10, -4 }, { 9048, 10, -4 }, { -23278, 10, -4 }, { -1212, 10, -4 }, { -1711, 10, -4 }, { 10525, 10, -4 }, { -13597, 10, -4 }, { 10875, 10, -4 }, { -13248, 10, -4 }, { -1011, 10, -4 }, { -192, 10, -4 }, { 12921, 10, -4 }, { -8969, 10, -4 }, { -15157, 10, -4 }, { 16408, 10, -4 }, { 13933, 10, -4 }, { 6811, 10, -4 }, { -3104, 10, -4 }, { 11788, 10, -4 }, { -15076, 10, -4 }, { 27063, 10, -4 }, { 22595, 10, -4 }, { -7407, 10, -4 }, { -30288, 10, -4 }, { -2412, 10, -3 }, { -26547, 10, -4 }, { -5513, 10, -4 }, { -7973, 10, -4 }, { 8055, 10, -4 }, { 19985, 10, -4 }, { -23155, 10, -4 }, { 20394, 10, -4 }, { -22498, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "03598DBD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 621171, 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 { 35522, 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 { "10090160 65 18411979126689291226", "1100329 8 18410008879525640370", "12156800 1 16910269637671385530", "12422481 6 17904794367631245843", "12592029 89 18333731333826695361", "13583140 156 17603871100035276962", "13947920 75 17704069638278109380", "14251757 17 17676482792368183697", "14251764 3 17530965782637477271", "14787075 74 18131345297827419963", "14840074 17 18343866610647526325", "17138139 8 17771885389000971519", "17492 54 18410015442230133904", "20645477 70 18334575745856412865", "21197605 99 18194973069750078803", "21304304 249 18336264561979138338", "21315764 371 17274809268753794810", "23227448 37 18336266846163521307", "238 59 18409162234186885685", "3298306 158 18261390087437730353", "338550 245 18117561944710493711", "3680242 22 18335986363324009682", "463206 1 18340203093859592725", "6287921 2 17629777672744614534", "6669772 16 18054491775998726808" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50022, 10, -2 }, { 1006, 10, -2 }, { 361, 10, -2 }, { 162, 10, -2 }, { 487, 10, -2 }, { 136, 10, -2 }, { -21, 10, -2 }, { -202, 10, -2 }, { -79, 10, -2 }, { -262, 10, -2 }, { -29, 10, -2 }, { 113, 10, -2 }, { 0, 10, 0 }, { -26, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1045377, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2839, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 45, 9, 43, 2, 6, 44, 34, 4, 16, 13, 40, 57, 24, 30, 42, 12, 31, 47, 19, 18, 36, 66, 27, 58, 15, 59, 23, 48, 25, 17, 60, 26, 7, 63, 64, 28, 8, 10, 32, 41, 61, 22, 5, 46, 35, 3, 20, 54, 21, 38, 39, 55, 49, 29, 11, 65, 53, 51, 56, 37, 52, 33, 14, 50, 62 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.19", "10 -0.14", "11 0.09", "12 -0.14", "13 0.36", "14 -0.15", "15 0.57", "16 -0.15", "17 -0.15", "18 0.54", "19 0.14", "2 -0.36", "20 0.14", "21 0.08", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.19", "3 -0.57", "33 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.37", "4 -0.57", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.73", "6 -0.73", "8 0.3", "9 0.28" } }, { 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 { 1, 10, 1 } }, { 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "6 10 11 12 14 16 17 rings", "6 21 22 23 24 25 26 rings" } } }, count { heavy-atom 26, 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 10 } } }