PC-Compounds ::= { { id { id cid 15537875 }, 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 }, element { f, o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19 }, aid2 { 20, 8, 9, 7, 13, 22, 6, 8, 11, 9, 12, 8, 10, 10, 21, 14, 23, 15, 24, 16, 17, 15, 25, 26, 18, 27, 19, 28, 20, 29, 20, 30 }, order { single, double, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 61681, 10, -4 }, { -1175, 10, -3 }, { -16492, 10, -4 }, { 10889, 10, -4 }, { -26062, 10, -4 }, { -27397, 10, -4 }, { -1058, 10, -4 }, { -12875, 10, -4 }, { -15631, 10, -4 }, { -2605, 10, -4 }, { -37327, 10, -4 }, { -39951, 10, -4 }, { 2372, 10, -3 }, { -49834, 10, -4 }, { -51142, 10, -4 }, { 34799, 10, -4 }, { 2563, 10, -3 }, { 47588, 10, -4 }, { 3842, 10, -3 }, { 49399, 10, -4 }, { 572, 10, -3 }, { 10386, 10, -4 }, { -36579, 10, -4 }, { -41212, 10, -4 }, { -58562, 10, -4 }, { -60889, 10, -4 }, { 33531, 10, -4 }, { 1737, 10, -3 }, { 56138, 10, -4 }, { 39846, 10, -4 } }, y { { -8522, 10, -4 }, { 24926, 10, -4 }, { -27777, 10, -4 }, { 10888, 10, -4 }, { 6289, 10, -4 }, { -7469, 10, -4 }, { 4357, 10, -4 }, { 12829, 10, -4 }, { -15684, 10, -4 }, { -8822, 10, -4 }, { 14003, 10, -4 }, { -13539, 10, -4 }, { 5989, 10, -4 }, { 793, 10, -3 }, { -5813, 10, -4 }, { 10957, 10, -4 }, { -3947, 10, -4 }, { 6068, 10, -4 }, { -8836, 10, -4 }, { -3827, 10, -4 }, { -15248, 10, -4 }, { 20679, 10, -4 }, { 24736, 10, -4 }, { -24237, 10, -4 }, { 13928, 10, -4 }, { -10515, 10, -4 }, { 18666, 10, -4 }, { -7862, 10, -4 }, { 9963, 10, -4 }, { -16491, 10, -4 } }, z { { 5925, 10, -4 }, { 1384, 10, -4 }, { -6006, 10, -4 }, { -4665, 10, -4 }, { 925, 10, -4 }, { -973, 10, -4 }, { -3635, 10, -4 }, { -309, 10, -4 }, { -4257, 10, -4 }, { -5409, 10, -4 }, { 4034, 10, -4 }, { 237, 10, -4 }, { -1987, 10, -4 }, { 5231, 10, -4 }, { 334, 10, -3 }, { -8962, 10, -4 }, { 7696, 10, -4 }, { -6297, 10, -4 }, { 10363, 10, -4 }, { 3366, 10, -4 }, { -8112, 10, -4 }, { -7283, 10, -4 }, { 5562, 10, -4 }, { -1198, 10, -4 }, { 7644, 10, -4 }, { 428, 10, -3 }, { -16525, 10, -4 }, { 13574, 10, -4 }, { -11743, 10, -4 }, { 17933, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00ED16D300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 669144, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35542, 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 { "10062212 137 18410855499336891999", "10616163 171 18410575119440224342", "12107183 9 17613148573092149976", "12236239 1 18186523215188876948", "12403814 3 17894346679352724773", "12553582 1 18337096939072083932", "12788726 201 18341908380433526896", "13140716 1 18270397333694291209", "13167823 11 18260830410159535896", "13288520 33 18410292505885073941", "13551218 46 18337390435536240266", "13862211 1 18341611572956098527", "14420673 8 18051132497889062906", "15042514 8 18340208617578347751", "15196674 1 18410012169074781189", "17349148 13 18201721786237313789", "17804303 29 18272088331112231513", "17834072 33 18187086165479895340", "1813 80 17385731257539160414", "19489759 90 17561363972289671779", "200 152 18040434395140743984", "20028762 73 17844810485388333119", "20510252 161 18130511829564900393", "20645477 70 14924213886438963520", "21033648 29 15913037669265443768", "21267235 1 18335146400954484098", "22646028 1 18259984877333693332", "2297311 6 18201167585248435708", "23175994 123 15068627101889228885", "23402539 116 18201996642838089933", "23559900 14 18058748913438516118", "26918003 58 17603589633658809657", "2838139 119 13829029897458822835", "3004659 81 18335990809479921404", "335352 9 18411982481897298821", "351380 3 18040149604987279826", "4214541 1 18408040693186837637", "465052 167 18262246611322409643", "474 4 17460324484600357596", "5104073 3 18340209694886788760", "5385378 56 18057900047892306435", "559249 180 18261669285823148874", "5924683 9 17631439232514691791", "59755656 215 18130796607867366630" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 3876, 10, -1 }, { 1195, 10, -2 }, { 193, 10, -2 }, { 85, 10, -2 }, { 75, 10, -1 }, { 24, 10, -2 }, { -4, 10, -2 }, { 11, 10, -1 }, { -221, 10, -2 }, { -135, 10, -2 }, { 19, 10, -2 }, { 48, 10, -2 }, { 7, 10, -2 }, { -109, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 862756, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2068, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 6, 8, 7, 5, 2, 3, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.19", "10 -0.14", "11 -0.15", "12 -0.15", "13 0.1", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.19", "21 0.15", "22 0.4", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "4 -0.6", "5 0.09", "6 0.09", "7 0.11", "8 0.47", "9 0.47" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "6 13 16 17 18 19 20 rings", "6 5 6 11 12 14 15 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 20, 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 3 } } }