PC-Compounds ::= { { id { id cid 16061058 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 10, 37, 12, 41, 12, 5, 6, 22, 23, 7, 24, 25, 8, 26, 27, 9, 28, 29, 10, 30, 31, 11, 32, 33, 12, 34, 13, 35, 14, 36, 15, 38, 39, 16, 40, 17, 42, 18, 43, 44, 19, 45, 20, 46, 21, 47, 48, 49, 50, 51 }, order { single, single, single, single, double, single, single, single, 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, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 1, top 12, bottom 8, below 34, parity counterclockwise, type tetrahedral }, planar { left 11, ltop 9, lbottom 35, right 13, rtop 14, rbottom 36, parity same, type planar }, planar { left 15, ltop 14, lbottom 40, right 16, rtop 17, rbottom 42, parity same, type planar }, planar { left 18, ltop 17, lbottom 45, right 19, rtop 20, rbottom 46, 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 }, conformers { { x { { 45331, 10, -4 }, { 62169, 10, -4 }, { 63497, 10, -4 }, { 10261, 10, -4 }, { -1171, 10, -4 }, { 23479, 10, -4 }, { -14116, 10, -4 }, { 3471, 10, -3 }, { -25681, 10, -4 }, { 4786, 10, -3 }, { -38498, 10, -4 }, { 58625, 10, -4 }, { -48567, 10, -4 }, { -49227, 10, -4 }, { -50864, 10, -4 }, { -42735, 10, -4 }, { -29795, 10, -4 }, { -18464, 10, -4 }, { -7986, 10, -4 }, { -6256, 10, -4 }, { -12572, 10, -4 }, { 11797, 10, -4 }, { 7391, 10, -4 }, { 1636, 10, -4 }, { -283, 10, -3 }, { 21738, 10, -4 }, { 2663, 10, -3 }, { -12351, 10, -4 }, { -16927, 10, -4 }, { 36376, 10, -4 }, { 31344, 10, -4 }, { -27112, 10, -4 }, { -22981, 10, -4 }, { 5162, 10, -3 }, { -39556, 10, -4 }, { -57195, 10, -4 }, { 41463, 10, -4 }, { -58037, 10, -4 }, { -40704, 10, -4 }, { -59937, 10, -4 }, { 69085, 10, -4 }, { -45861, 10, -4 }, { -27234, 10, -4 }, { -31244, 10, -4 }, { -18564, 10, -4 }, { -224, 10, -4 }, { -103, 10, -2 }, { 4485, 10, -4 }, { -23375, 10, -4 }, { -8192, 10, -4 }, { -10901, 10, -4 } }, y { { -1695, 10, -4 }, { 7319, 10, -4 }, { -11141, 10, -4 }, { 15638, 10, -4 }, { 21359, 10, -4 }, { 1452, 10, -3 }, { 22382, 10, -4 }, { 8083, 10, -4 }, { 28351, 10, -4 }, { 666, 10, -3 }, { 29288, 10, -4 }, { -204, 10, -4 }, { 20411, 10, -4 }, { 7471, 10, -4 }, { -4325, 10, -4 }, { -1492, 10, -3 }, { -17514, 10, -4 }, { -19078, 10, -4 }, { -27227, 10, -4 }, { -35837, 10, -4 }, { -49543, 10, -4 }, { 21943, 10, -4 }, { 5699, 10, -4 }, { 31291, 10, -4 }, { 1498, 10, -3 }, { 8651, 10, -4 }, { 24517, 10, -4 }, { 28554, 10, -4 }, { 1241, 10, -3 }, { 14018, 10, -4 }, { -1819, 10, -4 }, { 22604, 10, -4 }, { 38469, 10, -4 }, { 16263, 10, -4 }, { 38166, 10, -4 }, { 22785, 10, -4 }, { -1003, 10, -3 }, { 7873, 10, -4 }, { 6233, 10, -4 }, { -4322, 10, -4 }, { 2953, 10, -4 }, { -22649, 10, -4 }, { -9363, 10, -4 }, { -2648, 10, -3 }, { -12958, 10, -4 }, { -27679, 10, -4 }, { -3102, 10, -3 }, { -37021, 10, -4 }, { -48839, 10, -4 }, { -54772, 10, -4 }, { -55697, 10, -4 } }, z { { 15744, 10, -4 }, { -14339, 10, -4 }, { -1142, 10, -4 }, { -2703, 10, -4 }, { 5709, 10, -4 }, { 4981, 10, -4 }, { -2402, 10, -4 }, { -3195, 10, -4 }, { 5671, 10, -4 }, { 4476, 10, -4 }, { -2104, 10, -4 }, { -3626, 10, -4 }, { -2292, 10, -4 }, { 5306, 10, -4 }, { -3865, 10, -4 }, { -5211, 10, -4 }, { 1929, 10, -4 }, { -7799, 10, -4 }, { -5867, 10, -4 }, { 6296, 10, -4 }, { 4433, 10, -4 }, { -11547, 10, -4 }, { -6356, 10, -4 }, { 9414, 10, -4 }, { 14473, 10, -4 }, { 1408, 10, -3 }, { 8213, 10, -4 }, { -11305, 10, -4 }, { -5992, 10, -4 }, { -12268, 10, -4 }, { -6545, 10, -4 }, { 14885, 10, -4 }, { 8955, 10, -4 }, { 8131, 10, -4 }, { -8314, 10, -4 }, { -8497, 10, -4 }, { 12556, 10, -4 }, { 11835, 10, -4 }, { 11996, 10, -4 }, { -9902, 10, -4 }, { -19754, 10, -4 }, { -12227, 10, -4 }, { 8752, 10, -4 }, { 8035, 10, -4 }, { -16793, 10, -4 }, { -13459, 10, -4 }, { 15268, 10, -4 }, { 8173, 10, -4 }, { 2812, 10, -4 }, { -4139, 10, -4 }, { 13332, 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 "00F5128200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 83462, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30512, 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 { "11014199 57 17832986426735247522", "11200772 71 18117011064280254820", "11524674 6 17846492604765311933", "11756154 5 18044658835200867683", "13402501 40 18273498974354887124", "13941206 138 18261111850676801395", "14251740 79 18202005421466614329", "14251757 5 18337959003417115330", "14866123 147 18411416224165366723", "16719943 64 18410292510206863267", "167882 2 17760640374974438021", "17627616 140 18192711146624474499", "19958102 18 18335976510922025876", "23559900 14 18271235118827543361", "338550 245 18335706009813466678", "5265222 85 18409735075281977125", "602551 16 18341043090599626856", "6138700 20 18412542150548479255", "6437827 68 18340488876725307670", "9981440 41 18334863784250014539" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 41456, 10, -2 }, { 1431, 10, -2 }, { 516, 10, -2 }, { 96, 10, -2 }, { 2132, 10, -2 }, { 589, 10, -2 }, { -3, 10, -2 }, { -375, 10, -2 }, { 182, 10, -2 }, { -577, 10, -2 }, { -76, 10, -2 }, { 68, 10, -2 }, { 8, 10, -2 }, { -31, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 779403, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2554, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 19, 30, 35, 72, 15, 64, 39, 83, 96, 10, 40, 7, 69, 74, 98, 107, 78, 73, 66, 105, 20, 71, 8, 26, 95, 79, 88, 91, 57, 67, 63, 99, 58, 14, 23, 49, 55, 52, 89, 76, 21, 102, 28, 87, 13, 29, 45, 114, 22, 53, 2, 50, 42, 5, 100, 59, 108, 18, 61, 82, 112, 65, 106, 34, 101, 62, 9, 93, 6, 36, 77, 17, 37, 38, 113, 80, 81, 41, 70, 47, 24, 60, 25, 97, 27, 110, 16, 103, 43, 111, 51, 68, 90, 11, 85, 104, 33, 12, 84, 75, 3, 92, 54, 31, 44, 48, 109, 32, 86, 56, 4, 46, 94 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.68", "10 0.34", "11 -0.29", "12 0.66", "13 -0.29", "14 0.28", "15 -0.29", "16 -0.29", "17 0.28", "18 -0.29", "19 -0.29", "2 -0.65", "20 0.14", "3 -0.57", "35 0.15", "36 0.15", "37 0.4", "40 0.15", "41 0.5", "42 0.15", "45 0.15", "46 0.15", "9 0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 13, 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 { "6", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 21 hydrophobe", "1 3 acceptor", "3 2 3 12 anion" } } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }