PC-Compounds ::= { { id { id cid 1725588 }, 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 }, element { o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 16, 16, 17, 20, 20, 20, 21, 21, 22, 22 }, aid2 { 10, 11, 12, 14, 18, 19, 8, 9, 12, 18, 19, 20, 16, 19, 34, 10, 23, 24, 11, 25, 26, 27, 28, 29, 30, 13, 15, 31, 15, 17, 32, 17, 18, 33, 21, 35, 36, 22, 37, 38, 39 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single } }, stereo { planar { left 16, ltop 7, lbottom 18, right 17, rtop 14, rbottom 33, parity same, type planar } }, 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 }, conformers { { x { { 54705, 10, -4 }, { 13247, 10, -4 }, { -37999, 10, -4 }, { -24377, 10, -4 }, { 35782, 10, -4 }, { -35231, 10, -4 }, { -12883, 10, -4 }, { 31801, 10, -4 }, { 50055, 10, -4 }, { 41088, 10, -4 }, { 58378, 10, -4 }, { 26326, 10, -4 }, { 27643, 10, -4 }, { 6119, 10, -4 }, { 14515, 10, -4 }, { -16457, 10, -4 }, { -7987, 10, -4 }, { -31282, 10, -4 }, { -24281, 10, -4 }, { -49021, 10, -4 }, { -54703, 10, -4 }, { -65438, 10, -4 }, { 32473, 10, -4 }, { 21504, 10, -4 }, { 52671, 10, -4 }, { 52378, 10, -4 }, { 39766, 10, -4 }, { 38904, 10, -4 }, { 68991, 10, -4 }, { 57171, 10, -4 }, { 36834, 10, -4 }, { 11637, 10, -4 }, { -12653, 10, -4 }, { -3339, 10, -4 }, { -49358, 10, -4 }, { -546, 10, -2 }, { -49905, 10, -4 }, { -69151, 10, -4 }, { -7067, 10, -3 } }, y { { -20885, 10, -4 }, { 6612, 10, -4 }, { 18462, 10, -4 }, { -25848, 10, -4 }, { -234, 10, -4 }, { -4923, 10, -4 }, { -5535, 10, -4 }, { -1342, 10, -3 }, { 2906, 10, -4 }, { -2413, 10, -3 }, { -868, 10, -3 }, { 10069, 10, -4 }, { 23696, 10, -4 }, { 18173, 10, -4 }, { 28965, 10, -4 }, { 7622, 10, -4 }, { 18355, 10, -4 }, { 8303, 10, -4 }, { -13641, 10, -4 }, { -9178, 10, -4 }, { -11534, 10, -4 }, { -5155, 10, -4 }, { -1327, 10, -3 }, { -15963, 10, -4 }, { 11977, 10, -4 }, { 4558, 10, -4 }, { -25302, 10, -4 }, { -33784, 10, -4 }, { -689, 10, -3 }, { -9764, 10, -4 }, { 29268, 10, -4 }, { 39364, 10, -4 }, { 28191, 10, -4 }, { -8901, 10, -4 }, { -18501, 10, -4 }, { -1475, 10, -4 }, { -19017, 10, -4 }, { -7373, 10, -4 }, { 2337, 10, -4 } }, z { { -2797, 10, -4 }, { 476, 10, -4 }, { 2988, 10, -4 }, { 4989, 10, -4 }, { -491, 10, -4 }, { 438, 10, -3 }, { 2844, 10, -4 }, { -561, 10, -3 }, { -1761, 10, -4 }, { -3, 10, -4 }, { 3622, 10, -4 }, { -719, 10, -4 }, { -1969, 10, -4 }, { -18, 10, -4 }, { -1515, 10, -4 }, { 223, 10, -3 }, { 938, 10, -4 }, { 3202, 10, -4 }, { 4161, 10, -4 }, { 5684, 10, -4 }, { -7914, 10, -4 }, { -12717, 10, -4 }, { -16557, 10, -4 }, { -2861, 10, -4 }, { 3802, 10, -4 }, { -12352, 10, -4 }, { 10821, 10, -4 }, { -4677, 10, -4 }, { 1633, 10, -4 }, { 1447, 10, -3 }, { -31, 10, -2 }, { -2208, 10, -4 }, { 593, 10, -4 }, { 2404, 10, -4 }, { 11418, 10, -4 }, { 11118, 10, -4 }, { -14175, 10, -4 }, { -22663, 10, -4 }, { -6881, 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 "001A549400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 40621, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50747, 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 { "10447042 23 18410289220810170790", "10622 236 17557685139701999351", "10693767 8 18128235974452027271", "12107183 9 18197792007173616025", "12555020 224 18408599293050531671", "12596602 18 16773799203477384090", "12760667 363 18413109450797148251", "12839892 36 17131836490855922847", "13402501 40 18410295787578185406", "13533116 47 18272367624361697857", "13544592 145 18114176480126899109", "13911852 28 18340204064548919814", "14790565 3 17329995690035304281", "14866123 147 17836089974424678424", "14931854 50 18041566836821342334", "15183329 4 18187917366632932509", "15196674 1 18410578349202201328", "15352361 1 18410295792015142314", "15420108 30 17550396133671800633", "17349148 13 18060707195166079901", "17492 89 18192998346645073083", "17857418 61 18343864437488812143", "1813 80 17458348537540110740", "19141452 34 18338804411752671192", "20028762 73 18059853969574458134", "20403669 9 18412270514730102454", "20645477 70 18262797487858926865", "21267235 1 18409740568254303427", "21279426 13 18334569136639813629", "21315764 119 15791725265665368394", "21521239 73 18198327633183254159", "221357 26 18334571339377852613", "221490 88 18190472730123581784", "2215653 11 18335135410460175927", "22224240 67 18057876043499716800", "23402539 116 18273214218925651333", "23559900 14 18266174118391411873", "2871803 45 18187081750221723722", "3004659 81 18113620071624927790", "3014063 24 18060413621134920511", "314194 84 18411989078376091626", "335352 9 18337394838194126021", "3421961 26 18411982494529298224", "4214541 1 18410296891210577369", "46194498 28 17531246214011281260", "5104073 3 18343310283380968209", "5207 123 18409446981701959253", "5283384 97 18342449353065551631", "559249 180 18410854318062577961", "59682541 35 18272077324181736298", "6138700 20 18409446951832613535", "9709674 26 18190467249349679747" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41433, 10, -2 }, { 1433, 10, -2 }, { 291, 10, -2 }, { 78, 10, -2 }, { 429, 10, -2 }, { 44, 10, -2 }, { 1, 10, -1 }, { -852, 10, -2 }, { 248, 10, -2 }, { -211, 10, -2 }, { -1, 10, -2 }, { 73, 10, -2 }, { -13, 10, -2 }, { -16, 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 { 882362, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2309, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 29, 39, 37, 14, 16, 26, 40, 43, 23, 34, 8, 7, 21, 17, 25, 24, 36, 18, 22, 41, 9, 27, 12, 20, 38, 33, 31, 4, 42, 5, 2, 15, 6, 35, 10, 19, 3, 32, 30, 11, 13, 28 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.56", "10 0.28", "11 0.28", "12 0.22", "13 -0.15", "14 0.09", "15 -0.15", "16 0.12", "17 -0.11", "18 0.62", "19 0.69", "2 -0.28", "20 0.44", "21 -0.29", "22 -0.3", "3 -0.57", "31 0.15", "32 0.15", "33 0.15", "34 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "5 -0.82", "6 -0.42", "7 -0.54", "8 0.37", "9 0.37" } }, { 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 { 56, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 22 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 7 donor", "5 2 12 13 14 15 rings", "5 6 7 16 18 19 rings", "6 1 5 8 9 10 11 rings" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }