PC-Compounds ::= { { id { id cid 66602905 }, 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 }, element { 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, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 1, value 1 } } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 2, 8, 11, 3, 7, 4, 9, 13, 14, 6, 7, 15, 8, 16, 28, 29, 10, 30, 12, 19, 13, 31, 14, 20, 32, 33, 17, 34, 18, 35, 18, 21, 22, 23, 24, 36, 37, 38, 39, 40, 41, 42, 43, 44, 25, 45, 26, 46, 27, 47, 27, 48, 49 }, order { double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -16509, 10, -4 }, { -8123, 10, -4 }, { 6145, 10, -4 }, { 11102, 10, -4 }, { -28163, 10, -4 }, { -3619, 10, -3 }, { -14276, 10, -4 }, { -30007, 10, -4 }, { 15791, 10, -4 }, { 29527, 10, -4 }, { -11417, 10, -4 }, { 34105, 10, -4 }, { 2167, 10, -4 }, { 24935, 10, -4 }, { -3423, 10, -3 }, { -50179, 10, -4 }, { -48124, 10, -4 }, { -561, 10, -2 }, { 38775, 10, -4 }, { 48693, 10, -4 }, { -54194, 10, -4 }, { -70997, 10, -4 }, { 43223, 10, -4 }, { 43226, 10, -4 }, { 52123, 10, -4 }, { 52125, 10, -4 }, { 56572, 10, -4 }, { -8129, 10, -4 }, { -35899, 10, -4 }, { 12593, 10, -4 }, { -18491, 10, -4 }, { 5635, 10, -4 }, { 28514, 10, -4 }, { -28, 10, -1 }, { -56431, 10, -4 }, { 53573, 10, -4 }, { 53558, 10, -4 }, { 50453, 10, -4 }, { -60354, 10, -4 }, { -60328, 10, -4 }, { -46552, 10, -4 }, { -74494, 10, -4 }, { -74504, 10, -4 }, { -75756, 10, -4 }, { 39854, 10, -4 }, { 3986, 10, -3 }, { 55588, 10, -4 }, { 55593, 10, -4 }, { 63502, 10, -4 } }, y { { -19231, 10, -4 }, { -8235, 10, -4 }, { -10426, 10, -4 }, { -23644, 10, -4 }, { 6219, 10, -4 }, { -5224, 10, -4 }, { 4607, 10, -4 }, { -17699, 10, -4 }, { -4, 10, -3 }, { -2627, 10, -4 }, { -3177, 10, -3 }, { -1571, 10, -3 }, { -34253, 10, -4 }, { -26169, 10, -4 }, { 18906, 10, -4 }, { -3884, 10, -4 }, { 20145, 10, -4 }, { 8746, 10, -4 }, { 8538, 10, -4 }, { -18949, 10, -4 }, { 33788, 10, -4 }, { 9778, 10, -4 }, { 13914, 10, -4 }, { 13902, 10, -4 }, { 24655, 10, -4 }, { 24643, 10, -4 }, { 3002, 10, -3 }, { 13582, 10, -4 }, { -2684, 10, -3 }, { 10362, 10, -4 }, { -40015, 10, -4 }, { -44557, 10, -4 }, { -36456, 10, -4 }, { 27834, 10, -4 }, { -12797, 10, -4 }, { -14926, 10, -4 }, { -14931, 10, -4 }, { -29764, 10, -4 }, { 35273, 10, -4 }, { 35277, 10, -4 }, { 41639, 10, -4 }, { 1505, 10, -3 }, { 15038, 10, -4 }, { -91, 10, -4 }, { 9849, 10, -4 }, { 9827, 10, -4 }, { 28842, 10, -4 }, { 2882, 10, -3 }, { 38383, 10, -4 } }, z { { -11, 10, -4 }, { 1, 10, -4 }, { 5, 10, -4 }, { 4, 10, -4 }, { -4, 10, -4 }, { -7, 10, -4 }, { 1, 10, -4 }, { -14, 10, -4 }, { 5, 10, -4 }, { 6, 10, -4 }, { -12, 10, -4 }, { 9, 10, -4 }, { -3, 10, -4 }, { 8, 10, -4 }, { -2, 10, -4 }, { -1, 10, -4 }, { 1, 10, -4 }, { 4, 10, -4 }, { -1, 10, -4 }, { 2, 10, -3 }, { 6, 10, -4 }, { 12, 10, -4 }, { 12077, 10, -4 }, { -12083, 10, -4 }, { 12074, 10, -4 }, { -12087, 10, -4 }, { -9, 10, -4 }, { 7, 10, -4 }, { -18, 10, -4 }, { 2, 10, -4 }, { -19, 10, -4 }, { -4, 10, -4 }, { 1, 10, -3 }, { 0, 10, 0 }, { 0, 10, 0 }, { -8918, 10, -4 }, { 8967, 10, -4 }, { 18, 10, -4 }, { -8923, 10, -4 }, { 8952, 10, -4 }, { -7, 10, -4 }, { 8948, 10, -4 }, { -8926, 10, -4 }, { 21, 10, -4 }, { 21584, 10, -4 }, { -21587, 10, -4 }, { 21477, 10, -4 }, { -21494, 10, -4 }, { -13, 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 "03F8479900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1007165, 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 { 25453, 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 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10, -1 }, { 47, 10, -2 }, { 0, 10, 0 }, { -1538, 10, -2 }, { 0, 10, 0 }, { -199, 10, -2 }, { 0, 10, 0 }, { -104, 10, -2 }, { -43, 10, -2 }, { 0, 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 { 1252832, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2878, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.08", "11 0.21", "12 -0.14", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.14", "18 -0.14", "2 0.36", "20 0.14", "21 0.14", "22 0.14", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.15", "29 0.15", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "7 -0.15", "8 0.21", "9 -0.15" } }, { 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 { 1, 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 { "5", "6 1 2 3 4 11 13 rings", "6 1 2 5 6 7 8 rings", "6 19 23 24 25 26 27 rings", "6 3 4 9 10 12 14 rings", "6 5 6 15 16 17 18 rings" } } }, count { heavy-atom 27, 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 1 } } }