PC-Compounds ::= { { id { id cid 54733220 }, 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 }, element { s, f, f, f, f, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 14, 15, 15, 16, 17, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25 }, aid2 { 13, 14, 18, 18, 18, 26, 17, 34, 20, 11, 20, 28, 13, 16, 11, 12, 13, 14, 15, 18, 17, 16, 27, 19, 21, 22, 23, 21, 29, 24, 30, 25, 31, 26, 32, 26, 33 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, double, double, single, single, single, single, single, double, double, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -12643, 10, -4 }, { 1074, 10, -4 }, { -16211, 10, -4 }, { -1623, 10, -3 }, { 73002, 10, -4 }, { -41897, 10, -4 }, { -56817, 10, -4 }, { -34096, 10, -4 }, { 10862, 10, -4 }, { -9739, 10, -4 }, { -23756, 10, -4 }, { -2197, 10, -4 }, { -2572, 10, -4 }, { -26778, 10, -4 }, { 11691, 10, -4 }, { 17498, 10, -4 }, { -40077, 10, -4 }, { -8305, 10, -4 }, { 31892, 10, -4 }, { -47395, 10, -4 }, { -50093, 10, -4 }, { 39421, 10, -4 }, { 38253, 10, -4 }, { 53307, 10, -4 }, { 5214, 10, -3 }, { 59666, 10, -4 }, { 17862, 10, -4 }, { -31788, 10, -4 }, { -6049, 10, -3 }, { 34659, 10, -4 }, { 3256, 10, -3 }, { 59171, 10, -4 }, { 57097, 10, -4 }, { -51468, 10, -4 } }, y { { 25272, 10, -4 }, { -35861, 10, -4 }, { -28795, 10, -4 }, { -27961, 10, -4 }, { 6272, 10, -4 }, { 34257, 10, -4 }, { -10951, 10, -4 }, { -6996, 10, -4 }, { 12807, 10, -4 }, { -419, 10, -4 }, { 2281, 10, -4 }, { -12329, 10, -4 }, { 11503, 10, -4 }, { 15739, 10, -4 }, { -11483, 10, -4 }, { 1062, 10, -4 }, { 20655, 10, -4 }, { -2598, 10, -3 }, { 2402, 10, -4 }, { -3053, 10, -4 }, { 11713, 10, -4 }, { -3372, 10, -4 }, { 9484, 10, -4 }, { -2064, 10, -4 }, { 10794, 10, -4 }, { 502, 10, -3 }, { -2041, 10, -3 }, { -16862, 10, -4 }, { 14806, 10, -4 }, { -8882, 10, -4 }, { 14025, 10, -4 }, { -6546, 10, -4 }, { 16299, 10, -4 }, { 36002, 10, -4 } }, z { { 1017, 10, -4 }, { -1368, 10, -4 }, { 9771, 10, -4 }, { -11901, 10, -4 }, { 157, 10, -4 }, { 1333, 10, -4 }, { -416, 10, -4 }, { -257, 10, -4 }, { 515, 10, -4 }, { 9, 10, -4 }, { 111, 10, -4 }, { -462, 10, -4 }, { 472, 10, -4 }, { 633, 10, -4 }, { -442, 10, -4 }, { 43, 10, -4 }, { 815, 10, -4 }, { -98, 10, -3 }, { 7, 10, -3 }, { -111, 10, -4 }, { 46, 10, -3 }, { 10295, 10, -4 }, { -10126, 10, -4 }, { 10327, 10, -4 }, { -10097, 10, -4 }, { 13, 10, -3 }, { -862, 10, -4 }, { -64, 10, -3 }, { 57, 10, -3 }, { 18373, 10, -4 }, { -18204, 10, -4 }, { 18293, 10, -4 }, { -18037, 10, -4 }, { 1392, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "034329A400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 619363, 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 { 40743, 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 { "10411042 1 17906733953556483183", "10675989 125 17253422411059983229", "10906281 52 18263380130939091937", "1100329 8 18266458887491629993", "11488393 25 17201093490901602287", "11578080 2 13612868135904325953", "11963148 33 18338509841701172287", "12107183 9 17467340137315403320", "12236239 1 18113335302350564760", "12390115 104 18201167546251072665", "12403814 3 17603862303884037317", "12838862 33 18339906161802167813", "12839892 36 18265319634515711715", "13140716 1 18194962074242819883", "13631057 29 18272083916719125513", "13785724 45 17543061287244837386", "13862211 1 18339639040220947591", "14466204 15 18339358561328984033", "14790565 3 18410297990717255060", "15042514 8 18265898149773914019", "15131766 46 16010737154954154604", "15196674 1 18338798905488150259", "15927050 60 18411699863864279502", "16087824 20 18413105079691981911", "17980427 23 17822021882493610845", "18681886 176 18409442617751910096", "19591789 44 18411980256629329485", "20028762 73 18058728156184133287", "20511986 3 17967802878062107772", "21033648 29 18059278920729416296", "21236236 1 18411700976391664529", "21267235 1 18410861001237366873", "21279426 13 18198628735442601902", "21756936 100 18342729715692737436", "22182313 1 18198650815495625702", "23366157 5 17827927221727938299", "23402539 116 18342451560456818757", "23559900 14 17910106915394794427", "23569917 315 18409450250035960603", "283562 15 18341615871991619113", "3004659 81 18336549318664193466", "3178227 256 18337404828714785603", "335352 9 18411136982423489597", "34797466 226 17774451589654788444", "350125 39 18410575098171038217", "3759504 43 18260833708525873987", "474229 33 18410292510528246319", "484989 97 18046901852434686231", "5104073 3 18193001418020813897", "5265222 85 18269560593315090206", "5486654 2 18341612603215434429", "59755656 520 18409725153975601774", "6669772 16 17988648445698203894", "7226269 152 18131633374496224344", "9981440 41 18334864883344787651" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48812, 10, -2 }, { 132, 10, -1 }, { 307, 10, -2 }, { 83, 10, -2 }, { 1243, 10, -2 }, { 151, 10, -2 }, { 2, 10, -2 }, { -516, 10, -2 }, { -32, 10, -2 }, { -36, 10, -1 }, { 13, 10, -2 }, { 69, 10, -2 }, { 1, 10, -1 }, { -69, 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 { 1095967, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2617, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.08", "11 0.06", "12 -0.14", "13 0.3", "14 -0.01", "15 -0.15", "16 0.31", "17 0.12", "18 1.16", "2 -0.34", "20 0.62", "21 -0.14", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.19", "27 0.15", "28 0.37", "29 0.15", "3 -0.34", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.45", "4 -0.34", "5 -0.19", "6 -0.53", "7 -0.57", "8 -0.49", "9 -0.57" } }, { 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 { 2, 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 { "8", "1 6 donor", "1 7 acceptor", "1 8 donor", "1 9 acceptor", "5 1 10 11 13 14 rings", "6 19 22 23 24 25 26 rings", "6 8 11 14 17 20 21 rings", "6 9 10 12 13 15 16 rings" } } }, count { heavy-atom 26, 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 9 } } }