PC-Compounds ::= { { id { id cid 1813204 }, 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 { s, o, o, 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, 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, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 19, 19, 20, 20, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32 }, aid2 { 8, 11, 15, 20, 10, 21, 10, 11, 16, 11, 19, 21, 22, 43, 10, 12, 12, 13, 14, 33, 17, 34, 18, 35, 17, 18, 36, 37, 38, 39, 40, 23, 24, 21, 41, 42, 25, 26, 27, 44, 28, 45, 30, 46, 31, 47, 29, 48, 29, 49, 50, 32, 51, 32, 52, 53 }, order { single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single } }, stereo { planar { left 8, ltop 1, lbottom 10, right 12, rtop 9, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { -25317, 10, -4 }, { 35764, 10, -4 }, { -4816, 10, -3 }, { 5711, 10, -3 }, { -49952, 10, -4 }, { -46158, 10, -4 }, { 61459, 10, -4 }, { -28695, 10, -4 }, { -5044, 10, -4 }, { -43276, 10, -4 }, { -42176, 10, -4 }, { -19614, 10, -4 }, { 2776, 10, -4 }, { 516, 10, -4 }, { 22318, 10, -4 }, { -64431, 10, -4 }, { 16559, 10, -4 }, { 14296, 10, -4 }, { -60034, 10, -4 }, { 42431, 10, -4 }, { 54489, 10, -4 }, { 73174, 10, -4 }, { -67943, 10, -4 }, { -65737, 10, -4 }, { 7875, 10, -3 }, { 7882, 10, -3 }, { -8171, 10, -3 }, { -795, 10, -2 }, { -87488, 10, -4 }, { 90301, 10, -4 }, { 90364, 10, -4 }, { 96106, 10, -4 }, { -22715, 10, -4 }, { -1593, 10, -4 }, { -5627, 10, -4 }, { -67675, 10, -4 }, { -69404, 10, -4 }, { -67921, 10, -4 }, { 22479, 10, -4 }, { 18727, 10, -4 }, { 3605, 10, -3 }, { 45788, 10, -4 }, { 57844, 10, -4 }, { -63518, 10, -4 }, { -59585, 10, -4 }, { 74307, 10, -4 }, { 74978, 10, -4 }, { -87926, 10, -4 }, { -83998, 10, -4 }, { -98205, 10, -4 }, { 94772, 10, -4 }, { 94896, 10, -4 }, { 105097, 10, -4 } }, y { { 1079, 10, -4 }, { -19204, 10, -4 }, { -28481, 10, -4 }, { -7584, 10, -4 }, { -5501, 10, -4 }, { 17531, 10, -4 }, { 4246, 10, -4 }, { -15387, 10, -4 }, { -23533, 10, -4 }, { -17579, 10, -4 }, { 5459, 10, -4 }, { -25093, 10, -4 }, { -2066, 10, -3 }, { -24984, 10, -4 }, { -20631, 10, -4 }, { -4518, 10, -4 }, { -19205, 10, -4 }, { -23516, 10, -4 }, { 19642, 10, -4 }, { -10342, 10, -4 }, { -446, 10, -3 }, { 11556, 10, -4 }, { 18294, 10, -4 }, { 23049, 10, -4 }, { 1981, 10, -3 }, { 10301, 10, -4 }, { 20374, 10, -4 }, { 25142, 10, -4 }, { 23803, 10, -4 }, { 27011, 10, -4 }, { 17513, 10, -4 }, { 25867, 10, -4 }, { -35251, 10, -4 }, { -19587, 10, -4 }, { -27246, 10, -4 }, { 614, 10, -4 }, { -3121, 10, -4 }, { -14693, 10, -4 }, { -17226, 10, -4 }, { -24637, 10, -4 }, { -1908, 10, -4 }, { -15911, 10, -4 }, { 5638, 10, -4 }, { 15682, 10, -4 }, { 24161, 10, -4 }, { 20778, 10, -4 }, { 406, 10, -3 }, { 19338, 10, -4 }, { 27816, 10, -4 }, { 25428, 10, -4 }, { 33515, 10, -4 }, { 16629, 10, -4 }, { 31478, 10, -4 } }, z { { 1859, 10, -4 }, { 3478, 10, -4 }, { -6233, 10, -4 }, { 13074, 10, -4 }, { -1759, 10, -4 }, { 325, 10, -3 }, { -6783, 10, -4 }, { -1778, 10, -4 }, { -1217, 10, -4 }, { -358, 10, -3 }, { 1185, 10, -4 }, { -289, 10, -3 }, { -12277, 10, -4 }, { 11383, 10, -4 }, { 193, 10, -3 }, { -2913, 10, -4 }, { -10693, 10, -4 }, { 12969, 10, -4 }, { 2374, 10, -4 }, { -5501, 10, -4 }, { 1498, 10, -4 }, { -3689, 10, -4 }, { 13736, 10, -4 }, { -9846, 10, -4 }, { -13313, 10, -4 }, { 8895, 10, -4 }, { 12869, 10, -4 }, { -10711, 10, -4 }, { 645, 10, -4 }, { -10268, 10, -4 }, { 11944, 10, -4 }, { 2363, 10, -4 }, { -5244, 10, -4 }, { -2217, 10, -3 }, { 20058, 10, -4 }, { -11899, 10, -4 }, { 6622, 10, -4 }, { -5291, 10, -4 }, { -1958, 10, -3 }, { 22827, 10, -4 }, { -8443, 10, -4 }, { -14318, 10, -4 }, { -16196, 10, -4 }, { 23315, 10, -4 }, { -18738, 10, -4 }, { -2318, 10, -3 }, { 16827, 10, -4 }, { 21714, 10, -4 }, { -20227, 10, -4 }, { -3, 10, -3 }, { -17729, 10, -4 }, { 21776, 10, -4 }, { 4736, 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 "001BAAD400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1260002, 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 { 40609, 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 { "10 15 17895481323976388459", "10280341 67 18341882014082958064", "10533779 1 18410284805072847380", "10625338 131 18411131472861696352", "10930396 42 16805323284953024877", "11135609 201 18187643570815283907", "11181472 205 18335140917615519014", "11409948 8 18335434470008676889", "11421887 21 18200883885658630896", "11421887 45 18270666658716275176", "11578821 258 18412544340238768092", "11973864 47 18341608269630298411", "12133447 93 18340781407465212964", "12522641 68 18273214235715884814", 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value fvec { { 62984, 10, -2 }, { 3437, 10, -2 }, { 409, 10, -2 }, { 124, 10, -2 }, { 3811, 10, -2 }, { 16, 10, -2 }, { -11, 10, -2 }, { -449, 10, -1 }, { -107, 10, -2 }, { -127, 10, -2 }, { 25, 10, -2 }, { 47, 10, -2 }, { -21, 10, -2 }, { -135, 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 { 1366051, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 345, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 17, 21, 13, 27, 15, 9, 8, 4, 30, 23, 10, 19, 18, 28, 3, 7, 26, 20, 5, 6, 11, 25, 22, 2, 16, 24, 12, 14, 29 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "48", "1 -0.24", "10 0.62", "11 0.65", "12 -0.18", "13 -0.15", "14 -0.15", "15 0.08", "16 0.3", "17 -0.15", "18 -0.15", "19 0.18", "2 -0.36", "20 0.34", "21 0.57", "22 0.12", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.15", "34 0.15", "35 0.15", "39 0.15", "4 -0.57", "40 0.15", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.42", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.63", "7 -0.55", "8 0.12", "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 { 74, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "5 1 5 8 10 11 rings", "6 19 23 24 27 28 29 rings", "6 22 25 26 30 31 32 rings", "6 9 13 14 15 17 18 rings" } } }, count { heavy-atom 32, 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 } } }