PC-Compounds ::= { { id { id cid 66525045 }, 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 }, element { cl, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 17, 17, 18, 18, 18, 19, 20, 21, 21, 21 }, aid2 { 19, 11, 16, 7, 10, 23, 9, 11, 29, 13, 16, 33, 8, 11, 22, 9, 14, 17, 12, 24, 25, 16, 27, 28, 15, 18, 26, 19, 30, 21, 31, 32, 20, 34, 35, 36, 37, 20, 38, 39, 40, 41 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 8, bottom 11, below 22, parity any, type tetrahedral }, tetrahedral { center 13, above 6, top 15, bottom 18, below 26, parity any, type tetrahedral } }, 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 }, conformers { { x { { -50713, 10, -4 }, { -11003, 10, -4 }, { 34013, 10, -4 }, { -4835, 10, -4 }, { -32011, 10, -4 }, { 43487, 10, -4 }, { -16153, 10, -4 }, { -2905, 10, -3 }, { -38, 10, -1 }, { 7772, 10, -4 }, { -18895, 10, -4 }, { 19519, 10, -4 }, { 57219, 10, -4 }, { -32771, 10, -4 }, { 65972, 10, -4 }, { 32898, 10, -4 }, { -50774, 10, -4 }, { 62547, 10, -4 }, { -45664, 10, -4 }, { -54583, 10, -4 }, { 61024, 10, -4 }, { -14645, 10, -4 }, { -533, 10, -3 }, { 8926, 10, -4 }, { 8108, 10, -4 }, { 57509, 10, -4 }, { 18747, 10, -4 }, { 1948, 10, -3 }, { -3663, 10, -3 }, { -2584, 10, -3 }, { 76273, 10, -4 }, { 66262, 10, -4 }, { 41617, 10, -4 }, { -57626, 10, -4 }, { 62253, 10, -4 }, { 56556, 10, -4 }, { 729, 10, -2 }, { -64591, 10, -4 }, { 5115, 10, -3 }, { 67927, 10, -4 }, { 60424, 10, -4 } }, y { { -34213, 10, -4 }, { 29793, 10, -4 }, { 8684, 10, -4 }, { 1095, 10, -4 }, { 20818, 10, -4 }, { -277, 10, -3 }, { 6043, 10, -4 }, { -892, 10, -4 }, { 8289, 10, -4 }, { 4579, 10, -4 }, { 20482, 10, -4 }, { -946, 10, -4 }, { -968, 10, -4 }, { -14083, 10, -4 }, { -12737, 10, -4 }, { 2313, 10, -4 }, { 4813, 10, -4 }, { 1219, 10, -3 }, { -17868, 10, -4 }, { -8501, 10, -4 }, { -26119, 10, -4 }, { 585, 10, -3 }, { -9078, 10, -4 }, { 15434, 10, -4 }, { 442, 10, -4 }, { -389, 10, -4 }, { -11858, 10, -4 }, { 3239, 10, -4 }, { 2904, 10, -3 }, { -2123, 10, -3 }, { -11147, 10, -4 }, { -13247, 10, -4 }, { -7358, 10, -4 }, { 12054, 10, -4 }, { 1227, 10, -3 }, { 20664, 10, -4 }, { 13866, 10, -4 }, { -11546, 10, -4 }, { -28654, 10, -4 }, { -341, 10, -2 }, { -25994, 10, -4 } }, z { { 25, 10, -2 }, { 1773, 10, -4 }, { 13359, 10, -4 }, { -1914, 10, -4 }, { -3705, 10, -4 }, { -4463, 10, -4 }, { 5753, 10, -4 }, { 2512, 10, -4 }, { -2949, 10, -4 }, { 452, 10, -3 }, { 1208, 10, -4 }, { -3485, 10, -4 }, { -4, 10, -2 }, { 4323, 10, -4 }, { -4899, 10, -4 }, { 2919, 10, -4 }, { -6858, 10, -4 }, { -5978, 10, -4 }, { 444, 10, -4 }, { -5102, 10, -4 }, { 44, 10, -3 }, { 16613, 10, -4 }, { -2559, 10, -4 }, { 5399, 10, -4 }, { 14681, 10, -4 }, { 10553, 10, -4 }, { -4336, 10, -4 }, { -13627, 10, -4 }, { -7404, 10, -4 }, { 8644, 10, -4 }, { -1491, 10, -4 }, { -15855, 10, -4 }, { -13336, 10, -4 }, { -11113, 10, -4 }, { -16932, 10, -4 }, { -247, 10, -3 }, { -2829, 10, -4 }, { -8084, 10, -4 }, { -3538, 10, -4 }, { -2477, 10, -4 }, { 11369, 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 "03F7177500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 36037, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 4576, 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 { "10595046 47 18407764729560340724", "11315181 36 18410578391788215232", "11524674 6 16702301261011066391", "12107183 9 17470161458645911480", "12166972 35 17894916260387712572", "12236239 1 17748824116076739104", "13167823 11 18409446952133202962", "13288520 33 18411700993708527877", "13782708 43 17989204858742723598", "1420 363 18059858376331332356", "14211702 104 18342746178551114926", "14461889 52 18339073913315012002", "14849402 71 12966544509989595170", "14931854 50 17895461623104638723", "15183329 4 18334014952614747850", "15250474 111 18115860811613730522", "17834072 33 18260268530159340936", "17844677 252 18411144610997829740", "17857418 61 18411417272453826610", "18222031 100 17967530173492797292", "18335252 98 18339082708964941458", "18927931 339 18410860953908486687", "19489759 90 18260267434220084965", "21054139 6 18040996263305972810", "21150785 3 18114188549412301582", "21267235 1 18335423508793356691", "21307412 95 18339350968765710855", "21623969 137 17418097598843533710", "2297311 6 18412267241843566945", "23035841 295 18410012122162359523", "23402539 116 18335419071216420725", "23522609 53 18057072218283868080", "23557571 272 18272654515308226813", "23559900 14 18410566327541812857", "25122255 55 18341338824815135942", "3004659 81 18113613525551618669", "329604 57 18272936007981596064", "335352 9 18409443718571039919", "4073 2 18113625607848692578", "4214541 1 18338235968778599776", "465052 167 17988927765239076062", "497634 4 18334296431395939148", "5104073 3 18060419088949782144", "531348 171 17678450870699534910", "59755656 215 18409445851899168199", "59755656 520 18196937660995682465", "67856867 119 18115593788969868724", "7495541 125 17917709119826431568" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40736, 10, -2 }, { 1795, 10, -2 }, { 284, 10, -2 }, { 8, 10, -1 }, { 2308, 10, -2 }, { 115, 10, -2 }, { -6, 10, -2 }, { 1004, 10, -2 }, { 295, 10, -2 }, { -244, 10, -2 }, { -16, 10, -2 }, { 14, 10, -2 }, { -6, 10, -2 }, { 49, 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 { 83462, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2367, 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, 99, 136, 105, 19, 134, 15, 93, 23, 68, 130, 26, 151, 138, 128, 46, 127, 132, 124, 6, 116, 17, 112, 148, 92, 4, 109, 118, 31, 28, 110, 145, 101, 39, 107, 141, 154, 73, 8, 140, 103, 2, 100, 135, 60, 98, 111, 82, 34, 42, 62, 53, 74, 142, 146, 22, 27, 95, 156, 49, 131, 79, 94, 137, 14, 80, 147, 63, 85, 41, 114, 55, 20, 50, 24, 115, 71, 37, 29, 45, 32, 18, 72, 76, 122, 133, 83, 143, 66, 9, 47, 44, 126, 149, 152, 38, 61, 153, 12, 129, 25, 21, 125, 155, 5, 36, 43, 117, 56, 30, 86, 64, 52, 123, 104, 33, 77, 113, 108, 65, 54, 121, 51, 3, 7, 150, 78, 59, 120, 144, 69, 90, 57, 91, 97, 13, 81, 75, 88, 70, 84, 96, 11, 119, 139, 102, 67, 87, 16, 35, 106, 89, 40, 58, 10, 48 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.18", "10 0.27", "11 0.57", "12 0.06", "13 0.3", "14 -0.15", "16 0.57", "17 -0.15", "19 0.18", "2 -0.57", "20 -0.15", "23 0.36", "29 0.37", "3 -0.57", "30 0.15", "33 0.37", "34 0.15", "38 0.15", "4 -0.9", "5 -0.55", "6 -0.73", "7 0.47", "8 -0.14", "9 0.12" } }, { 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 { 74, 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 { "9", "1 2 acceptor", "1 21 hydrophobe", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 donor", "1 6 donor", "5 5 7 8 9 11 rings", "6 8 9 14 17 19 20 rings" } } }, count { heavy-atom 21, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }