PC-Compounds ::= { { id { id cid 161748 }, 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 }, element { o, o, o, o, o, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 16, 16, 17, 17, 18, 19, 20, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 19, 25, 21, 26, 18, 43, 15, 22, 44, 7, 8, 27, 28, 9, 29, 30, 10, 31, 32, 14, 18, 15, 33, 34, 14, 16, 19, 13, 15, 35, 36, 17, 37, 38, 39, 20, 22, 20, 23, 21, 21, 40, 24, 24, 41, 42, 45, 46, 47, 48, 49, 50 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, double, 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 }, conformers { { x { { -23073, 10, -4 }, { -42123, 10, -4 }, { -36165, 10, -4 }, { 33628, 10, -4 }, { -6004, 10, -4 }, { 4618, 10, -4 }, { -10366, 10, -4 }, { 14256, 10, -4 }, { -14379, 10, -4 }, { 2734, 10, -3 }, { -7769, 10, -4 }, { 43079, 10, -4 }, { 40164, 10, -4 }, { -5529, 10, -4 }, { 34429, 10, -4 }, { 3892, 10, -4 }, { 27911, 10, -4 }, { -26858, 10, -4 }, { -20275, 10, -4 }, { 15432, 10, -4 }, { -29875, 10, -4 }, { 4713, 10, -4 }, { 28549, 10, -4 }, { 16985, 10, -4 }, { -20317, 10, -4 }, { -52265, 10, -4 }, { 7419, 10, -4 }, { 5793, 10, -4 }, { -16188, 10, -4 }, { -13067, 10, -4 }, { 9394, 10, -4 }, { 16653, 10, -4 }, { 34258, 10, -4 }, { 25176, 10, -4 }, { 4207, 10, -3 }, { 53462, 10, -4 }, { 38973, 10, -4 }, { 48881, 10, -4 }, { 4024, 10, -4 }, { 14699, 10, -4 }, { 38024, 10, -4 }, { 1781, 10, -3 }, { -3354, 10, -3 }, { -3393, 10, -4 }, { -9763, 10, -4 }, { -2261, 10, -3 }, { -2662, 10, -3 }, { -54239, 10, -4 }, { -61428, 10, -4 }, { -4936, 10, -3 } }, y { { 2091, 10, -3 }, { 1227, 10, -4 }, { -24667, 10, -4 }, { -19355, 10, -4 }, { 32108, 10, -4 }, { -35275, 10, -4 }, { -32498, 10, -4 }, { -31402, 10, -4 }, { -18093, 10, -4 }, { -25105, 10, -4 }, { 5444, 10, -4 }, { -5034, 10, -4 }, { 8405, 10, -4 }, { -7588, 10, -4 }, { -16672, 10, -4 }, { 14347, 10, -4 }, { 15448, 10, -4 }, { -1489, 10, -3 }, { 8447, 10, -4 }, { 936, 10, -3 }, { -1674, 10, -4 }, { 26682, 10, -4 }, { 27737, 10, -4 }, { 33407, 10, -4 }, { 23339, 10, -4 }, { 539, 10, -3 }, { -30268, 10, -4 }, { -46011, 10, -4 }, { -36239, 10, -4 }, { -38465, 10, -4 }, { -24585, 10, -4 }, { -40371, 10, -4 }, { -3285, 10, -3 }, { -18516, 10, -4 }, { -399, 10, -3 }, { -7971, 10, -4 }, { 7019, 10, -4 }, { 14928, 10, -4 }, { -9601, 10, -4 }, { 13, 10, -4 }, { 32962, 10, -4 }, { 42966, 10, -4 }, { -32874, 10, -4 }, { 40604, 10, -4 }, { 21558, 10, -4 }, { 33815, 10, -4 }, { 17035, 10, -4 }, { -2425, 10, -4 }, { 7217, 10, -4 }, { 14671, 10, -4 } }, z { { -6901, 10, -4 }, { -8612, 10, -4 }, { -1742, 10, -4 }, { -17853, 10, -4 }, { 15515, 10, -4 }, { 11065, 10, -4 }, { 8189, 10, -4 }, { -399, 10, -4 }, { 5718, 10, -4 }, { 4733, 10, -4 }, { 3209, 10, -4 }, { -951, 10, -4 }, { -7929, 10, -4 }, { 8039, 10, -4 }, { -5858, 10, -4 }, { 2665, 10, -4 }, { -2552, 10, -4 }, { 303, 10, -4 }, { -2134, 10, -4 }, { -3737, 10, -4 }, { -3307, 10, -4 }, { 9088, 10, -4 }, { 4041, 10, -4 }, { 9599, 10, -4 }, { -20677, 10, -4 }, { 487, 10, -4 }, { 20412, 10, -4 }, { 13025, 10, -4 }, { 16701, 10, -4 }, { -619, 10, -4 }, { -7455, 10, -4 }, { -625, 10, -3 }, { 8198, 10, -4 }, { 13204, 10, -4 }, { 9908, 10, -4 }, { -2913, 10, -4 }, { -18743, 10, -4 }, { -6572, 10, -4 }, { 12802, 10, -4 }, { -9259, 10, -4 }, { 5068, 10, -4 }, { 14724, 10, -4 }, { 2717, 10, -4 }, { 19461, 10, -4 }, { -22954, 10, -4 }, { -22815, 10, -4 }, { -27027, 10, -4 }, { 7893, 10, -4 }, { -5192, 10, -4 }, { 551, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000277D400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1064508, 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 { 35527, 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 { "10675989 125 18337389344583060880", "10693767 8 18129079226613403575", "10967382 1 18410012100603367346", "1100329 8 17834677093493102841", "11112241 14 17129560591948974384", "11370993 70 18122901194934692482", "12035759 4 17978508637506994097", "12156800 1 13848936387986544114", "12539773 59 16765051239789979976", "12553582 1 18270141075024489368", "12788726 201 18270690749096926768", "13122387 1 18194122906769558226", "13140716 1 18336831986597593907", "13402501 40 18338517555529792798", "14114211 68 17752518419307003406", "14178342 30 17907570334180739826", "14251757 17 18263353698977148796", "14790565 3 18194690254991296737", "14931854 50 18337398119506702390", "17093844 170 17832983119647021458", "19591789 44 18408603626561536185", "19930381 70 18412263968978501090", "20642791 13 18129665175926517320", "20905425 154 18337110171940630694", "21285901 2 18044644537159475285", "21857420 4 13207720903181873540", "22182313 1 18115301323741292827", "23558518 356 17982182119373525520", "23559900 14 18339641269356914688", "23566358 2 18265608792993528188", "238 59 18123438778526603006", "27425 322 16589148414530008709", "2748010 2 17401209370370035986", "3298306 158 18196370540243316470", "350125 39 18191585247213575421", "3680242 22 18262235500152591578", "463206 1 18342171210782950526", "552612 73 17825102607291579901", "6443956 14 18412549820790338068", "9709674 26 18266743665361631254" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50572, 10, -2 }, { 742, 10, -2 }, { 485, 10, -2 }, { 123, 10, -2 }, { 238, 10, -2 }, { 112, 10, -2 }, { -29, 10, -2 }, { 32, 10, -2 }, { -222, 10, -2 }, { -16, 10, -1 }, { 134, 10, -2 }, { -7, 10, -2 }, { -47, 10, -2 }, { 12, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1080264, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2799, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 7, 16, 3, 14, 12, 9, 8, 15, 17, 2, 13, 5, 11, 4, 10, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.36", "10 0.06", "12 0.06", "13 0.14", "14 -0.15", "15 0.45", "17 -0.14", "18 0.08", "19 0.08", "2 -0.36", "20 -0.15", "21 0.08", "22 0.08", "23 -0.15", "24 -0.15", "25 0.28", "26 0.28", "3 -0.53", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.45", "44 0.45", "5 -0.53", "7 0.14", "9 -0.14" } }, { 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 { 32, 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 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "1 5 donor", "6 16 17 20 22 23 24 rings", "6 9 11 14 18 19 21 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 8 } } }