PC-Compounds ::= { { id { id cid 53245551 }, 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, 50, 51, 52, 53 }, element { o, n, n, n, c, c, c, c, c, c, 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, 1, 2, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 7, 9, 9, 9, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25, 26, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 16, 30, 5, 9, 10, 4, 8, 11, 6, 12, 8, 14, 8, 10, 11, 13, 31, 32, 33, 15, 16, 34, 18, 19, 17, 35, 20, 21, 17, 36, 22, 37, 23, 38, 26, 39, 27, 40, 24, 41, 24, 42, 28, 26, 27, 29, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, order { single, single, single, single, single, single, double, double, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, 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, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { 49492, 10, -4 }, { 6592, 10, -4 }, { -12871, 10, -4 }, { -26494, 10, -4 }, { 14734, 10, -4 }, { 8898, 10, -4 }, { -13311, 10, -4 }, { -5461, 10, -4 }, { 12898, 10, -4 }, { -7027, 10, -4 }, { -26708, 10, -4 }, { 28547, 10, -4 }, { 2041, 10, -3 }, { 16403, 10, -4 }, { -38693, 10, -4 }, { 36108, 10, -4 }, { 30061, 10, -4 }, { 13689, 10, -4 }, { 34097, 10, -4 }, { -49103, 10, -4 }, { -39716, 10, -4 }, { 20654, 10, -4 }, { 41061, 10, -4 }, { 34341, 10, -4 }, { -6156, 10, -3 }, { -60537, 10, -4 }, { -51149, 10, -4 }, { 41792, 10, -4 }, { -73783, 10, -4 }, { 56636, 10, -4 }, { 19222, 10, -4 }, { 5327, 10, -4 }, { -12154, 10, -4 }, { 33837, 10, -4 }, { 11792, 10, -4 }, { 35378, 10, -4 }, { 3014, 10, -4 }, { 39474, 10, -4 }, { -48475, 10, -4 }, { -32096, 10, -4 }, { 15305, 10, -4 }, { 51716, 10, -4 }, { -68569, 10, -4 }, { -51876, 10, -4 }, { 45734, 10, -4 }, { 35309, 10, -4 }, { 50143, 10, -4 }, { -75851, 10, -4 }, { -82606, 10, -4 }, { -72483, 10, -4 }, { 67118, 10, -4 }, { 56385, 10, -4 }, { 53172, 10, -4 } }, y { { -22056, 10, -4 }, { 798, 10, -4 }, { -28468, 10, -4 }, { -2336, 10, -3 }, { -998, 10, -3 }, { -20647, 10, -4 }, { -8936, 10, -4 }, { -20091, 10, -4 }, { 11709, 10, -4 }, { 742, 10, -4 }, { -12217, 10, -4 }, { -10765, 10, -4 }, { 2076, 10, -3 }, { -31475, 10, -4 }, { -4198, 10, -4 }, { -21598, 10, -4 }, { -31904, 10, -4 }, { 27139, 10, -4 }, { 22801, 10, -4 }, { -4203, 10, -4 }, { 3449, 10, -4 }, { 35559, 10, -4 }, { 31221, 10, -4 }, { 37599, 10, -4 }, { 11082, 10, -4 }, { 3436, 10, -4 }, { 11088, 10, -4 }, { 46606, 10, -4 }, { 19252, 10, -4 }, { -33344, 10, -4 }, { 791, 10, -3 }, { 17802, 10, -4 }, { 9543, 10, -4 }, { -3381, 10, -4 }, { -39564, 10, -4 }, { -40539, 10, -4 }, { 25788, 10, -4 }, { 18116, 10, -4 }, { -10054, 10, -4 }, { 3317, 10, -4 }, { 40479, 10, -4 }, { 32758, 10, -4 }, { 3372, 10, -4 }, { 16928, 10, -4 }, { 40873, 10, -4 }, { 54543, 10, -4 }, { 51505, 10, -4 }, { 20077, 10, -4 }, { 1469, 10, -3 }, { 29313, 10, -4 }, { -3207, 10, -3 }, { -33753, 10, -4 }, { -42664, 10, -4 } }, z { { 5722, 10, -4 }, { 9884, 10, -4 }, { -11289, 10, -4 }, { -11124, 10, -4 }, { 5429, 10, -4 }, { -1886, 10, -4 }, { 527, 10, -4 }, { -4569, 10, -4 }, { 17266, 10, -4 }, { 7155, 10, -4 }, { -4184, 10, -4 }, { 7846, 10, -4 }, { 79, 10, -2 }, { -6541, 10, -4 }, { -1731, 10, -4 }, { 3214, 10, -4 }, { -3948, 10, -4 }, { -2526, 10, -4 }, { 9658, 10, -4 }, { -11015, 10, -4 }, { 989, 10, -3 }, { -11195, 10, -4 }, { 989, 10, -4 }, { -9439, 10, -4 }, { 2944, 10, -4 }, { -8677, 10, -4 }, { 12228, 10, -4 }, { -18702, 10, -4 }, { 5449, 10, -4 }, { 726, 10, -4 }, { 25391, 10, -4 }, { 22402, 10, -4 }, { 10811, 10, -4 }, { 1372, 10, -3 }, { -12134, 10, -4 }, { -7793, 10, -4 }, { -4003, 10, -4 }, { 17853, 10, -4 }, { -20153, 10, -4 }, { 17604, 10, -4 }, { -19275, 10, -4 }, { 248, 10, -3 }, { -15999, 10, -4 }, { 21366, 10, -4 }, { -27151, 10, -4 }, { -22567, 10, -4 }, { -13579, 10, -4 }, { 16174, 10, -4 }, { 831, 10, -4 }, { 134, 10, -3 }, { 3624, 10, -4 }, { -10217, 10, -4 }, { 532, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "032C766F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1260223, 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 { 47008, 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 { "10050765 1 18338517555725634211", "102385 1 18192432094078475290", "10483366 6 18337404798782325116", "10675989 125 18336833104091417988", "10688039 33 18120937196685258810", "10763959 59 18263636269898533277", "10937287 8 18050005798569319820", "11227688 84 17191209250688331686", "11445158 3 18339919329591682151", "11578080 2 16879375452722468906", "12422481 6 17895735405267187076", "13540713 5 18199455722774402551", "13590594 115 18192151503553050664", "13617811 41 18124610695473444454", "14020679 6 18186523189525205659", "14117953 113 18129381501895117390", "14713325 29 17539698314349313314", "14790565 3 17977105978677483828", "14849402 71 18408609140735022335", "15064981 194 18202568372406212493", "15082195 135 18122885767639044999", "15163728 17 18191595365407166052", "15198563 99 17904770981892476004", "15439362 3 18336548317435978400", "167882 2 18409734001423316048", "18336668 15 18058165038066753545", "18785283 64 18408606971739789882", "20612939 158 18413384328793795611", "20642791 178 18339919432939921770", "21033648 29 17167853142139786085", "21298829 104 18341608274416174392", "21641784 216 18050021999892771326", "23366157 5 18262506113536928778", "23559900 14 18272639152236570131", "244849 19 17605013531355365457", "245318 6 18337678623847339829", "24771293 8 18129642163681636810", "24771750 20 18265627635421556350", "3103668 31 17760088415282814044", "3178227 256 18268721524093814355", "335352 9 18130500834285306551", "350125 39 18270960142309651641", "397830 11 18113912589479645409", "4058900 60 18116147968800095874", "46194498 28 18334572417673262597", "474 4 18262790886894892393", "5081480 168 18409165472196725300", "513532 50 17489870457781966772", "57724786 102 18408323276998385633", "6034566 193 17900548075109868445" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59657, 10, -2 }, { 1378, 10, -2 }, { 562, 10, -2 }, { 131, 10, -2 }, { 215, 10, -1 }, { 3, 10, 0 }, { 5, 10, -2 }, { 496, 10, -2 }, { -6, 10, -2 }, { -1139, 10, -2 }, { 248, 10, -2 }, { -13, 10, -2 }, { 75, 10, -2 }, { -251, 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 { 132843, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3212, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 8, 7, 2, 4, 3, 6, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.36", "10 -0.05", "11 0.35", "12 -0.15", "13 -0.14", "14 -0.15", "15 0.09", "16 0.08", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.14", "25 -0.14", "26 -0.15", "27 -0.15", "28 0.14", "29 0.14", "3 -0.45", "30 0.28", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.45", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 0.1", "6 0.09", "7 0.03", "8 0.35", "9 0.51" } }, { 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 { 4, 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 { "9", "1 1 acceptor", "1 2 cation", "1 3 acceptor", "1 4 acceptor", "5 3 4 7 8 11 rings", "6 13 18 19 22 23 24 rings", "6 15 20 21 25 26 27 rings", "6 2 5 6 7 8 10 rings", "6 5 6 12 14 16 17 rings" } } }, count { heavy-atom 30, 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 } } }