PC-Compounds ::= { { id { id cid 60592277 }, 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, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 11, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 19, 20, 20 }, aid2 { 10, 18, 11, 18, 7, 5, 6, 7, 8, 21, 22, 13, 23, 24, 14, 19, 20, 12, 15, 16, 11, 12, 17, 25, 26, 27, 28, 15, 29, 30, 17, 31, 32, 33, 34, 35, 36, 37, 38, 39 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 14, ltop 7, lbottom 29, right 15, rtop 30, rbottom 9, parity opposite, 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 { { -41471, 10, -4 }, { -56637, 10, -4 }, { 24436, 10, -4 }, { 30521, 10, -4 }, { 44774, 10, -4 }, { 27053, 10, -4 }, { 21315, 10, -4 }, { 50228, 10, -4 }, { -16507, 10, -4 }, { -34984, 10, -4 }, { -43645, 10, -4 }, { -21335, 10, -4 }, { 25561, 10, -4 }, { 6904, 10, -4 }, { -2013, 10, -4 }, { -25356, 10, -4 }, { -39136, 10, -4 }, { -55186, 10, -4 }, { 50484, 10, -4 }, { 54992, 10, -4 }, { 49945, 10, -4 }, { 46413, 10, -4 }, { 17776, 10, -4 }, { 34746, 10, -4 }, { -14917, 10, -4 }, { 34956, 10, -4 }, { 17927, 10, -4 }, { 22716, 10, -4 }, { 3984, 10, -4 }, { 1287, 10, -4 }, { -21601, 10, -4 }, { -45993, 10, -4 }, { -60774, 10, -4 }, { -59481, 10, -4 }, { 55691, 10, -4 }, { 55678, 10, -4 }, { 40322, 10, -4 }, { 55096, 10, -4 }, { 59033, 10, -4 } }, y { { 18051, 10, -4 }, { -631, 10, -4 }, { -15998, 10, -4 }, { 5319, 10, -4 }, { 2643, 10, -4 }, { 18843, 10, -4 }, { -4742, 10, -4 }, { -2809, 10, -4 }, { -832, 10, -3 }, { 6258, 10, -4 }, { -4409, 10, -4 }, { 4629, 10, -4 }, { 28231, 10, -4 }, { -1113, 10, -4 }, { -10593, 10, -4 }, { -1922, 10, -3 }, { -17295, 10, -4 }, { 1361, 10, -3 }, { -17752, 10, -4 }, { 5296, 10, -4 }, { 11843, 10, -4 }, { -4553, 10, -4 }, { 1866, 10, -3 }, { 22646, 10, -4 }, { 13323, 10, -4 }, { 29133, 10, -4 }, { 24759, 10, -4 }, { 38223, 10, -4 }, { 9064, 10, -4 }, { -20804, 10, -4 }, { -29304, 10, -4 }, { -2567, 10, -3 }, { 18706, 10, -4 }, { 16414, 10, -4 }, { -20831, 10, -4 }, { -22387, 10, -4 }, { -21759, 10, -4 }, { 16074, 10, -4 }, { 1315, 10, -4 } }, z { { 4215, 10, -4 }, { 2898, 10, -4 }, { -10966, 10, -4 }, { -3987, 10, -4 }, { -54, 10, -2 }, { 344, 10, -4 }, { -7054, 10, -4 }, { 749, 10, -3 }, { -1045, 10, -4 }, { 2199, 10, -4 }, { 1447, 10, -4 }, { 988, 10, -4 }, { -11449, 10, -4 }, { -565, 10, -3 }, { -2407, 10, -4 }, { -1812, 10, -4 }, { -555, 10, -4 }, { 4644, 10, -4 }, { 9032, 10, -4 }, { 17068, 10, -4 }, { -8379, 10, -4 }, { -13508, 10, -4 }, { 6144, 10, -4 }, { 7124, 10, -4 }, { 1845, 10, -4 }, { -17, 10, -1 }, { -18477, 10, -4 }, { -8006, 10, -4 }, { -7841, 10, -4 }, { -634, 10, -4 }, { -3408, 10, -4 }, { -1142, 10, -4 }, { -3291, 10, -4 }, { 1433, 10, -3 }, { 18165, 10, -4 }, { 583, 10, -4 }, { 9544, 10, -4 }, { 1588, 10, -3 }, { 26317, 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 "039C909500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 475138, 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 { 25528, 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 { "10688039 33 17749107755875866364", "10912923 1 17895196653180227262", "11089746 13 18187075153410361709", "11128504 68 12031783669494491426", "11405975 8 18261958547623079091", "12107183 9 18192147101385249544", "12236239 1 17967534579870656587", "12403259 118 18343017847620843479", "12403260 363 18338793541195628959", "12507557 5 18412825802319371369", "12596602 18 17023191569261636945", "12616971 3 18333734645578601541", "12633257 1 18333731329610842948", "13167823 11 18334293205733048658", "13785724 45 18122064200773554690", "13914758 101 17385991846638309111", "14223995 32 17977094670055370005", "14251718 22 8718823197873408578", "14251764 18 18186800309894810690", "14341114 176 18410013230358873930", "14466204 15 18336542729340466272", "15196674 1 18339646753686968093", "15238133 3 18334300851238747524", "15461852 350 17346590919790976868", "1813 80 16732985289215818030", "19050596 39 18409732897527095871", "19489759 90 18272649056515238587", "20645477 56 18411707578041105279", "20715895 44 18269838614711509049", "21033648 29 17703492390441889442", "21065198 57 18335706099554482190", "21315764 268 18333728044246139965", "21618674 57 17894349986224237632", "21859007 373 17824248311961826589", "23175994 123 14634871959465367735", "23402539 116 18343297076714747799", "23503953 91 18410008866519107316", "23559900 14 18201453440902040574", "268830 7 18114456876750418052", "2838139 119 18113889426531575229", "2916195 48 18060695083199958969", "3004659 81 18410300228727350388", "345986 75 17606096430688028288", "351380 180 18409167718427534553", "351380 3 11746939802088711049", "3545911 37 18202008711126609206", "3680242 22 18337678516082494632", "4214541 1 18411704292137870735", "474 4 17896045519027539173", "5104073 3 18336271261679617369", "573450 72 18408317808824561931", "653340 110 18126850382820036520", "67856867 119 18339358694509535812", "8509985 295 18334293163284119692", "9709674 26 18341907311065941047", "9971528 1 18343588417505579070", "9981440 41 17252309107690813680" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 389, 10, 0 }, { 142, 10, -1 }, { 223, 10, -2 }, { 103, 10, -2 }, { 141, 10, -2 }, { 78, 10, -2 }, { -14, 10, -2 }, { 93, 10, -2 }, { -486, 10, -2 }, { -41, 10, -2 }, { 36, 10, -2 }, { -138, 10, -2 }, { 11, 10, -2 }, { -1, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 813208, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 221, 10, 0 } } } } }, 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, 42, 27, 32, 14, 50, 25, 60, 74, 58, 69, 30, 31, 71, 62, 67, 68, 10, 72, 65, 26, 48, 39, 21, 38, 35, 9, 11, 24, 29, 47, 12, 36, 49, 15, 22, 66, 7, 28, 37, 52, 20, 55, 41, 40, 8, 33, 56, 18, 23, 44, 6, 34, 70, 19, 2, 3, 17, 43, 4, 64, 51, 16, 13, 5, 53, 45, 54, 59, 46, 73, 57, 63, 61 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.36", "10 0.08", "11 0.08", "12 -0.15", "14 -0.14", "15 -0.18", "16 -0.15", "17 -0.15", "18 0.56", "19 0.14", "2 -0.36", "20 -0.3", "25 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "38 0.15", "39 0.15", "4 -0.66", "5 0.44", "6 0.3", "7 0.62", "8 -0.28", "9 0.03" } }, { 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 { 66, 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 { "5", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "5 1 2 10 11 18 rings", "6 9 10 11 12 16 17 rings" } } }, count { heavy-atom 20, 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 1 } } }