PC-Compounds ::= { { id { id cid 57891793 }, 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 }, element { o, 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, 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, 8, 9, 9, 11, 12, 12, 13, 13, 15, 15, 16, 16, 17, 18, 18, 19, 19, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 17, 29, 20, 30, 14, 28, 10, 11, 14, 10, 21, 14, 22, 38, 9, 11, 12, 10, 13, 32, 15, 16, 18, 33, 17, 34, 19, 35, 20, 21, 36, 20, 37, 39, 23, 24, 25, 40, 26, 41, 27, 28, 27, 42, 43, 31, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, order { single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, 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 }, conformers { { x { { -59745, 10, -4 }, { -74811, 10, -4 }, { 12319, 10, -4 }, { 72945, 10, -4 }, { 231, 10, -3 }, { 1117, 10, -3 }, { 25516, 10, -4 }, { -19735, 10, -4 }, { -12551, 10, -4 }, { 1014, 10, -4 }, { -10548, 10, -4 }, { -33875, 10, -4 }, { -1609, 10, -3 }, { 13877, 10, -4 }, { -40062, 10, -4 }, { -41439, 10, -4 }, { -53813, 10, -4 }, { -5889, 10, -4 }, { -5519, 10, -3 }, { -61377, 10, -4 }, { 721, 10, -3 }, { 38762, 10, -4 }, { 49564, 10, -4 }, { 40997, 10, -4 }, { 626, 10, -2 }, { 54032, 10, -4 }, { 64834, 10, -4 }, { 73868, 10, -4 }, { -51304, 10, -4 }, { -81808, 10, -4 }, { 87219, 10, -4 }, { -12046, 10, -4 }, { -26472, 10, -4 }, { -33748, 10, -4 }, { -36783, 10, -4 }, { -8153, 10, -4 }, { -60423, 10, -4 }, { 24957, 10, -4 }, { 15357, 10, -4 }, { 47768, 10, -4 }, { 33154, 10, -4 }, { 55782, 10, -4 }, { 74874, 10, -4 }, { -57673, 10, -4 }, { -43862, 10, -4 }, { -46768, 10, -4 }, { -92357, 10, -4 }, { -81312, 10, -4 }, { -78436, 10, -4 }, { 92353, 10, -4 }, { 85694, 10, -4 }, { 93375, 10, -4 } }, y { { 18794, 10, -4 }, { 5447, 10, -4 }, { 21728, 10, -4 }, { -1511, 10, -3 }, { 1753, 10, -4 }, { -20588, 10, -4 }, { 2603, 10, -4 }, { -3258, 10, -4 }, { -15148, 10, -4 }, { -11896, 10, -4 }, { 6828, 10, -4 }, { -998, 10, -4 }, { -28532, 10, -4 }, { 983, 10, -3 }, { 7894, 10, -4 }, { -7698, 10, -4 }, { 10087, 10, -4 }, { -37755, 10, -4 }, { -5507, 10, -4 }, { 3387, 10, -4 }, { -33294, 10, -4 }, { 7614, 10, -4 }, { -997, 10, -4 }, { 21157, 10, -4 }, { 3937, 10, -4 }, { 26091, 10, -4 }, { 17482, 10, -4 }, { -503, 10, -3 }, { 25232, 10, -4 }, { -1795, 10, -4 }, { -2258, 10, -4 }, { 17358, 10, -4 }, { -3169, 10, -3 }, { 128, 10, -2 }, { -14637, 10, -4 }, { -48187, 10, -4 }, { -11049, 10, -4 }, { -7366, 10, -4 }, { -40311, 10, -4 }, { -11559, 10, -4 }, { 28424, 10, -4 }, { 36642, 10, -4 }, { 2162, 10, -3 }, { 318, 10, -2 }, { 3163, 10, -3 }, { 18032, 10, -4 }, { 1053, 10, -4 }, { -12603, 10, -4 }, { 1003, 10, -4 }, { -11755, 10, -4 }, { 2524, 10, -4 }, { 4073, 10, -4 } }, z { { 14472, 10, -4 }, { -469, 10, -3 }, { -5013, 10, -4 }, { 9157, 10, -4 }, { -1549, 10, -4 }, { 2951, 10, -4 }, { -1008, 10, -4 }, { -1269, 10, -4 }, { 1196, 10, -4 }, { 995, 10, -4 }, { -2894, 10, -4 }, { -2125, 10, -4 }, { 3617, 10, -4 }, { -2723, 10, -4 }, { 6664, 10, -4 }, { -1174, 10, -3 }, { 5835, 10, -4 }, { 5674, 10, -4 }, { -12566, 10, -4 }, { -3779, 10, -4 }, { 5232, 10, -4 }, { -1552, 10, -4 }, { 388, 10, -4 }, { -4033, 10, -4 }, { -151, 10, -4 }, { -4572, 10, -4 }, { -263, 10, -3 }, { 1869, 10, -4 }, { 23998, 10, -4 }, { -14793, 10, -4 }, { -4961, 10, -4 }, { -4949, 10, -4 }, { 3913, 10, -4 }, { 14005, 10, -4 }, { -18701, 10, -4 }, { 7581, 10, -4 }, { -20281, 10, -4 }, { 852, 10, -4 }, { 6809, 10, -4 }, { 2277, 10, -4 }, { -5625, 10, -4 }, { -6473, 10, -4 }, { -2976, 10, -4 }, { 30017, 10, -4 }, { 19133, 10, -4 }, { 30895, 10, -4 }, { -14077, 10, -4 }, { -13086, 10, -4 }, { -24831, 10, -4 }, { -6745, 10, -4 }, { -14674, 10, -4 }, { 1474, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "03735BD100000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1117943, 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 { 50863, 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 { "10670039 82 17988922246037607601", "10835480 77 18267864076996978560", "10906281 52 18341068388125584500", "11135926 11 18409163299808468663", "12107183 9 18335419067776034834", "12655364 131 18196943175401407770", "12838862 33 18262783138995423246", "12977781 61 17701566058285768990", "13631057 29 18270114751755962303", "13914758 101 17632582626234228330", "14068700 675 18060701701524120697", "14117953 113 18187364328883827940", "14251764 18 18342177769509182532", "14790565 3 18409736153165553721", "15131766 46 16155981550130418276", "15183329 4 18409446994882175492", "15419008 47 15195563490001075675", "15849732 13 17458344156456853278", "15927050 60 18334571377854301746", "19611394 137 17750246970766233035", "21236236 1 18264207083483704455", "21403212 168 18334006181885197886", "22311459 1 18335419054722217214", "23559900 14 18267018539712235656", "23569917 315 18336551602923105099", "249057 3 18333732447067159404", "2838139 119 18060138760244210905", "3004659 81 18260264179821739268", "3178227 256 18261685847808016209", "335352 9 18408323302825815830", "3633792 109 18410854330567801629", "397830 11 15503235520733813068", "4017518 198 17989212556057952678", "4073 2 18044094782068390424", "4093350 32 17346322532012666438", "437795 51 16732983090245303890", "4408954 64 14565948102051481755", "4516262 110 18340489963953848865", "5104073 3 18188487016814483432", "5385378 56 18335426707663414115", "5758199 1 18411984654776139057", "59755656 520 18336258028933195207", "6328613 192 18337676437846376252", "6371380 46 18412542137378708480", "7226269 152 18130794459750676848", "9961470 85 17980474887064700393" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59955, 10, -2 }, { 2308, 10, -2 }, { 314, 10, -2 }, { 115, 10, -2 }, { 1326, 10, -2 }, { 213, 10, -2 }, { -35, 10, -2 }, { -864, 10, -2 }, { 291, 10, -2 }, { 48, 10, -2 }, { -115, 10, -2 }, { -23, 10, -1 }, { -5, 10, -1 }, { -256, 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 { 1323395, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3232, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 6, 34, 45, 38, 32, 59, 56, 41, 40, 33, 58, 24, 49, 50, 30, 39, 36, 55, 53, 37, 12, 27, 52, 25, 35, 1, 17, 47, 29, 51, 54, 43, 2, 46, 57, 48, 44, 18, 15, 28, 19, 13, 16, 7, 42, 10, 26, 14, 20, 23, 4, 8, 31, 9, 22, 3, 21, 5, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.36", "10 0.11", "11 -0.3", "12 0.05", "13 -0.15", "14 0.64", "15 -0.15", "16 -0.15", "17 0.08", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.08", "21 0.16", "22 0.12", "23 -0.15", "24 -0.15", "25 0.09", "26 -0.15", "27 -0.15", "28 0.42", "29 0.28", "3 -0.57", "30 0.28", "31 0.06", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.37", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 0.29", "6 -0.57", "7 -0.55", "8 -0.05" } }, { 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 { 7, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 7 donor", "5 5 8 9 10 11 rings", "6 12 15 16 17 19 20 rings", "6 22 23 24 25 26 27 rings", "6 6 9 10 13 18 21 rings" } } }, count { heavy-atom 31, 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 4 } } }