PC-Compounds ::= { { id { id cid 60059974 }, 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 }, element { o, o, o, o, 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, 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, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 20, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 29, 29, 29 }, aid2 { 18, 24, 21, 30, 54, 30, 9, 11, 17, 21, 45, 46, 8, 9, 10, 11, 13, 14, 12, 31, 32, 16, 15, 33, 34, 15, 21, 19, 35, 36, 37, 18, 38, 20, 39, 20, 22, 23, 40, 26, 41, 27, 42, 25, 43, 44, 29, 47, 48, 28, 49, 28, 50, 51, 30, 52, 53 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, 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, 51, 52, 53, 54 }, conformers { { x { { -25956, 10, -4 }, { -13999, 10, -4 }, { -84268, 10, -4 }, { -76124, 10, -4 }, { 10676, 10, -4 }, { -1798, 10, -3 }, { 21218, 10, -4 }, { 8029, 10, -4 }, { 22494, 10, -4 }, { 31018, 10, -4 }, { 1724, 10, -4 }, { 27746, 10, -4 }, { 3885, 10, -4 }, { 34096, 10, -4 }, { 12955, 10, -4 }, { -10919, 10, -4 }, { 7622, 10, -4 }, { -13849, 10, -4 }, { 42127, 10, -4 }, { -4387, 10, -4 }, { -10072, 10, -4 }, { 4428, 10, -3 }, { 47345, 10, -4 }, { -36134, 10, -4 }, { -49559, 10, -4 }, { 51653, 10, -4 }, { 54717, 10, -4 }, { 56871, 10, -4 }, { -60935, 10, -4 }, { -74274, 10, -4 }, { 30606, 10, -4 }, { 41271, 10, -4 }, { 32602, 10, -4 }, { 32058, 10, -4 }, { 40994, 10, -4 }, { 308, 10, -2 }, { 9929, 10, -4 }, { -17545, 10, -4 }, { 14974, 10, -4 }, { -7134, 10, -4 }, { 40294, 10, -4 }, { 45861, 10, -4 }, { -34626, 10, -4 }, { -3669, 10, -3 }, { -14393, 10, -4 }, { -2785, 10, -3 }, { -48871, 10, -4 }, { -51705, 10, -4 }, { 53334, 10, -4 }, { 58794, 10, -4 }, { 62615, 10, -4 }, { -61646, 10, -4 }, { -59008, 10, -4 }, { -92961, 10, -4 } }, y { { 18367, 10, -4 }, { -38244, 10, -4 }, { 2945, 10, -4 }, { 24106, 10, -4 }, { 4775, 10, -4 }, { -32392, 10, -4 }, { -14874, 10, -4 }, { -16972, 10, -4 }, { -1486, 10, -4 }, { -25974, 10, -4 }, { -4699, 10, -4 }, { -37849, 10, -4 }, { -30094, 10, -4 }, { 5816, 10, -4 }, { -39985, 10, -4 }, { 24, 10, -3 }, { 18337, 10, -4 }, { 13338, 10, -4 }, { 13616, 10, -4 }, { 22808, 10, -4 }, { -33992, 10, -4 }, { 27287, 10, -4 }, { 71, 10, -2 }, { 8604, 10, -4 }, { 15348, 10, -4 }, { 34444, 10, -4 }, { 14254, 10, -4 }, { 27926, 10, -4 }, { 5232, 10, -4 }, { 12019, 10, -4 }, { -29377, 10, -4 }, { -22617, 10, -4 }, { -36353, 10, -4 }, { -46963, 10, -4 }, { -1228, 10, -4 }, { 12444, 10, -4 }, { -5, 10, 0 }, { -6934, 10, -4 }, { 25045, 10, -4 }, { 33255, 10, -4 }, { 32498, 10, -4 }, { -3544, 10, -4 }, { 1807, 10, -4 }, { 2816, 10, -4 }, { -2889, 10, -3 }, { -3473, 10, -3 }, { 21607, 10, -4 }, { 22304, 10, -4 }, { 45087, 10, -4 }, { 9179, 10, -4 }, { 33496, 10, -4 }, { -904, 10, -4 }, { -1275, 10, -4 }, { 7281, 10, -4 } }, z { { 6303, 10, -4 }, { 14997, 10, -4 }, { -249, 10, -3 }, { -1233, 10, -4 }, { -6369, 10, -4 }, { -6982, 10, -4 }, { -6807, 10, -4 }, { -1825, 10, -4 }, { -9674, 10, -4 }, { -8469, 10, -4 }, { -1254, 10, -4 }, { 831, 10, -4 }, { 2002, 10, -4 }, { -15269, 10, -4 }, { 3332, 10, -4 }, { 321, 10, -3 }, { -7621, 10, -4 }, { 2038, 10, -4 }, { -4988, 10, -4 }, { -3639, 10, -4 }, { 4154, 10, -4 }, { -6727, 10, -4 }, { 6185, 10, -4 }, { 5187, 10, -4 }, { 2661, 10, -4 }, { 2708, 10, -4 }, { 15621, 10, -4 }, { 13882, 10, -4 }, { 1177, 10, -4 }, { -939, 10, -4 }, { -18896, 10, -4 }, { -6603, 10, -4 }, { 10558, 10, -4 }, { -3473, 10, -4 }, { -20109, 10, -4 }, { -23373, 10, -4 }, { 629, 10, -3 }, { 7891, 10, -4 }, { -11857, 10, -4 }, { -4481, 10, -4 }, { -1539, 10, -3 }, { 7714, 10, -4 }, { -3325, 10, -4 }, { 1449, 10, -3 }, { -15812, 10, -4 }, { -6723, 10, -4 }, { -6332, 10, -4 }, { 10876, 10, -4 }, { 1353, 10, -4 }, { 24314, 10, -4 }, { 21227, 10, -4 }, { 10225, 10, -4 }, { -7423, 10, -4 }, { -3854, 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 "0394714600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 744253, 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 { 56068, 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 { "10074138 170 18120073234054087808", "10411042 1 17760931736454427398", "10906281 52 18337107994201898686", "11719270 70 18407760348198040873", "12107183 9 18336253593070404472", "12422481 6 18114465660169768826", "12788726 201 17686631547154533536", "13140716 1 17112137898410521122", "1361 2 18335989696598516921", "13692114 37 18342454850771636758", "14461889 52 18334581269748299833", "14675020 138 18335698312863047665", "14790565 3 18048606111650547532", "15775530 1 17391063742889655396", "15927050 60 18341330089078444383", "16114785 44 17483656164322422744", "18681886 176 18052256189676274434", "19319366 153 18341888572313051935", "20028762 73 18126004858779131919", "20511986 3 18201993297333347189", "20554085 129 18130213943602424840", "20642791 105 18121503723971553665", "21049683 118 18267847540981941200", "21521721 280 18343028787662318857", "22149856 69 18192176870642757817", "22224240 67 18341607144117134409", "23559900 14 18042425559422568630", "335352 9 18337964407150898470", "4073 2 18408610279887858017", "4340502 62 18411418405860683469", "5109719 28 18341621468281758641", "5372103 7 14547868764570011000", "57634706 280 18059004102809550433", "6036956 94 17398672788249646292", "7399639 24 18114738223231966749" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58395, 10, -2 }, { 1558, 10, -2 }, { 536, 10, -2 }, { 11, 10, -1 }, { 3314, 10, -2 }, { 552, 10, -2 }, { 1, 10, -1 }, { -1798, 10, -2 }, { 198, 10, -2 }, { -363, 10, -2 }, { 89, 10, -2 }, { -128, 10, -2 }, { -9, 10, -2 }, { 113, 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 { 1272906, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3162, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 18, 32, 66, 24, 40, 45, 17, 64, 29, 65, 28, 69, 44, 47, 33, 54, 57, 48, 67, 63, 73, 42, 41, 30, 55, 75, 49, 59, 8, 50, 74, 62, 19, 71, 14, 37, 20, 68, 38, 21, 61, 15, 23, 72, 70, 22, 34, 26, 31, 36, 27, 56, 53, 39, 46, 52, 5, 51, 11, 13, 4, 25, 10, 6, 3, 35, 9, 7, 2, 12, 60, 58, 16, 43 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.36", "10 0.18", "11 -0.2", "12 0.14", "13 0.06", "14 0.32", "15 -0.29", "16 -0.11", "17 -0.18", "18 0.08", "19 -0.14", "2 -0.57", "20 -0.15", "21 0.62", "22 -0.15", "23 -0.15", "24 0.28", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.06", "3 -0.65", "30 0.66", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "45 0.37", "46 0.37", "49 0.15", "5 0.33", "50 0.15", "51 0.15", "54 0.5", "6 -0.8", "7 -0.18", "8 -0.05", "9 -0.33" } }, { 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 { 84, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "3 3 4 30 anion", "5 5 7 8 9 11 rings", "6 19 22 23 26 27 28 rings", "6 5 11 16 17 18 20 rings", "6 7 8 10 12 13 15 rings" } } }, count { heavy-atom 30, 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 2 } } }