PC-Compounds ::= { { id { id cid 40490658 }, 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, 54, 55 }, element { o, o, o, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 4, 5, 23, 55, 23, 5, 6, 24, 7, 25, 8, 26, 27, 9, 28, 29, 10, 30, 11, 31, 12, 32, 13, 33, 14, 34, 35, 16, 36, 37, 19, 38, 39, 17, 18, 40, 41, 20, 42, 20, 43, 44, 21, 45, 46, 23, 47, 48, 49, 22, 50, 51, 52, 53, 54 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 1, top 6, bottom 5, below 24, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 1, top 7, bottom 4, below 25, parity counterclockwise, type tetrahedral }, planar { left 8, ltop 6, lbottom 30, right 10, rtop 12, rbottom 32, parity same, type planar }, planar { left 9, ltop 7, lbottom 31, right 11, rtop 13, rbottom 33, parity same, type planar }, planar { left 16, ltop 13, lbottom 42, right 20, rtop 17, rbottom 49, 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, 54, 55 }, conformers { { x { { 21229, 10, -4 }, { -20066, 10, -4 }, { -7959, 10, -4 }, { 29765, 10, -4 }, { 14867, 10, -4 }, { 38592, 10, -4 }, { 6387, 10, -4 }, { 44038, 10, -4 }, { 3603, 10, -4 }, { 38303, 10, -4 }, { -8387, 10, -4 }, { 25686, 10, -4 }, { -2178, 10, -3 }, { 1462, 10, -3 }, { -34279, 10, -4 }, { -28455, 10, -4 }, { -39043, 10, -4 }, { -19095, 10, -4 }, { 1757, 10, -4 }, { -36158, 10, -4 }, { -14835, 10, -4 }, { 193, 10, -4 }, { -8982, 10, -4 }, { 34561, 10, -4 }, { 10312, 10, -4 }, { 33894, 10, -4 }, { 47276, 10, -4 }, { 11337, 10, -4 }, { -2777, 10, -4 }, { 53172, 10, -4 }, { 12355, 10, -4 }, { 43025, 10, -4 }, { -8516, 10, -4 }, { 28261, 10, -4 }, { 21571, 10, -4 }, { -28065, 10, -4 }, { -20837, 10, -4 }, { 18394, 10, -4 }, { 12267, 10, -4 }, { -39272, 10, -4 }, { -37425, 10, -4 }, { -27351, 10, -4 }, { -49954, 10, -4 }, { -35254, 10, -4 }, { -14124, 10, -4 }, { -15763, 10, -4 }, { 4034, 10, -4 }, { -2332, 10, -4 }, { -40793, 10, -4 }, { -17813, 10, -4 }, { -19935, 10, -4 }, { 5598, 10, -4 }, { 2999, 10, -4 }, { 3474, 10, -4 }, { -27015, 10, -4 } }, y { { 27659, 10, -4 }, { -33943, 10, -4 }, { -37284, 10, -4 }, { 17275, 10, -4 }, { 15558, 10, -4 }, { 11156, 10, -4 }, { 17016, 10, -4 }, { -2443, 10, -4 }, { 4112, 10, -4 }, { -14035, 10, -4 }, { -1484, 10, -4 }, { -14963, 10, -4 }, { 388, 10, -3 }, { -23122, 10, -4 }, { 18639, 10, -4 }, { -5108, 10, -4 }, { 13892, 10, -4 }, { 1762, 10, -3 }, { -24315, 10, -4 }, { -631, 10, -4 }, { 22166, 10, -4 }, { 20889, 10, -4 }, { -32536, 10, -4 }, { 18858, 10, -4 }, { 9427, 10, -4 }, { 11118, 10, -4 }, { 17763, 10, -4 }, { 23713, 10, -4 }, { 22181, 10, -4 }, { -2716, 10, -4 }, { -1143, 10, -4 }, { -23345, 10, -4 }, { -10907, 10, -4 }, { -19915, 10, -4 }, { -5272, 10, -4 }, { 4187, 10, -4 }, { 14178, 10, -4 }, { -33193, 10, -4 }, { -18584, 10, -4 }, { 12761, 10, -4 }, { 29053, 10, -4 }, { -15859, 10, -4 }, { 15082, 10, -4 }, { 2069, 10, -3 }, { 23812, 10, -4 }, { 7299, 10, -4 }, { -2899, 10, -3 }, { -14319, 10, -4 }, { -7864, 10, -4 }, { 32592, 10, -4 }, { 16123, 10, -4 }, { 27192, 10, -4 }, { 2403, 10, -3 }, { 10535, 10, -4 }, { -39187, 10, -4 } }, z { { -2109, 10, -4 }, { 13486, 10, -4 }, { -5442, 10, -4 }, { -7085, 10, -4 }, { -6421, 10, -4 }, { 3118, 10, -4 }, { -18689, 10, -4 }, { -508, 10, -4 }, { -25858, 10, -4 }, { 3044, 10, -4 }, { -28106, 10, -4 }, { 11112, 10, -4 }, { -23967, 10, -4 }, { 4308, 10, -4 }, { 12273, 10, -4 }, { -13984, 10, -4 }, { -1492, 10, -4 }, { 14049, 10, -4 }, { 12482, 10, -4 }, { -3957, 10, -4 }, { 28012, 10, -4 }, { 29938, 10, -4 }, { 5796, 10, -4 }, { -16652, 10, -4 }, { 1211, 10, -4 }, { 13017, 10, -4 }, { 4387, 10, -4 }, { -25844, 10, -4 }, { -15747, 10, -4 }, { -6392, 10, -4 }, { -29642, 10, -4 }, { 21, 10, -4 }, { -33569, 10, -4 }, { 20566, 10, -4 }, { 13951, 10, -4 }, { -32959, 10, -4 }, { -20612, 10, -4 }, { 2092, 10, -4 }, { -5404, 10, -4 }, { 20084, 10, -4 }, { 13691, 10, -4 }, { -1519, 10, -3 }, { -1842, 10, -4 }, { -9137, 10, -4 }, { 6493, 10, -4 }, { 12502, 10, -4 }, { 22128, 10, -4 }, { 14314, 10, -4 }, { 2701, 10, -4 }, { 29615, 10, -4 }, { 35606, 10, -4 }, { 2281, 10, -3 }, { 4004, 10, -3 }, { 28563, 10, -4 }, { 8967, 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 "0269D6A200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 115863, 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 { 3558, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10064457 181 18333734636608956348", "10708813 3 18333453148684098559", "11370993 70 18334290989661545857", "12104220 1 18341040845122814120", "12467345 10 18200591380567022377", "12539773 59 17914876678629895487", "12596599 1 18270109107224514798", "13615921 28 18201709686966293901", "21427221 339 17984986985819367388", "23419403 2 16979003506974591769", "35225 105 17616865227505274833", "5282274 181 18041003972186615759" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45572, 10, -2 }, { 677, 10, -2 }, { 41, 10, -1 }, { 296, 10, -2 }, { 209, 10, -2 }, { 342, 10, -2 }, { 28, 10, -2 }, { -179, 10, -2 }, { -35, 10, -2 }, { -22, 10, -2 }, { -226, 10, -2 }, { -173, 10, -2 }, { -143, 10, -2 }, { -152, 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 { 869525, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2788, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 62, 83, 22, 71, 84, 27, 9, 44, 74, 2, 81, 4, 68, 64, 45, 73, 21, 19, 54, 23, 11, 41, 87, 7, 33, 43, 47, 12, 49, 20, 55, 57, 67, 90, 63, 58, 82, 75, 89, 14, 60, 3, 53, 65, 59, 38, 70, 34, 78, 16, 85, 69, 56, 51, 86, 10, 46, 66, 48, 18, 17, 42, 35, 28, 88, 80, 50, 32, 6, 36, 61, 24, 31, 72, 5, 8, 40, 52, 77, 76, 15, 79, 26, 37, 25, 13, 30, 29, 39 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.3", "10 -0.29", "11 -0.29", "12 0.14", "13 0.28", "16 -0.29", "17 0.14", "19 0.06", "2 -0.65", "20 -0.29", "23 0.66", "24 0.1", "25 0.1", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 -0.05", "42 0.15", "49 0.15", "5 -0.05", "55 0.5", "6 0.23", "7 0.23", "8 -0.29", "9 -0.29" } }, { 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 { 146, 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 22 hydrophobe", "1 3 acceptor", "3 2 3 23 anion", "4 10 12 14 19 hydrophobe", "5 15 17 18 20 21 hydrophobe" } } }, count { heavy-atom 23, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }