PC-Compounds ::= { { id { id cid 54712871 }, 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 }, element { o, o, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 7, 32, 12, 5, 12, 22, 5, 6, 7, 9, 11, 14, 8, 12, 13, 10, 21, 11, 15, 23, 16, 17, 24, 25, 26, 27, 28, 29, 18, 30, 19, 31, 20, 33, 20, 34, 35 }, order { single, single, double, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 3366, 10, -4 }, { 12793, 10, -4 }, { -8979, 10, -4 }, { -14312, 10, -4 }, { -18516, 10, -4 }, { -24072, 10, -4 }, { 131, 10, -4 }, { 9201, 10, -4 }, { -32105, 10, -4 }, { -41672, 10, -4 }, { -37663, 10, -4 }, { 4626, 10, -4 }, { 23687, 10, -4 }, { -20992, 10, -4 }, { -56181, 10, -4 }, { 30541, 10, -4 }, { 30541, 10, -4 }, { 44251, 10, -4 }, { 44249, 10, -4 }, { 51105, 10, -4 }, { -35191, 10, -4 }, { -12325, 10, -4 }, { -45237, 10, -4 }, { -15554, 10, -4 }, { -15545, 10, -4 }, { -30131, 10, -4 }, { -61974, 10, -4 }, { -57955, 10, -4 }, { -59969, 10, -4 }, { 25336, 10, -4 }, { 25336, 10, -4 }, { 13021, 10, -4 }, { 49589, 10, -4 }, { 49587, 10, -4 }, { 61779, 10, -4 } }, y { { 2028, 10, -3 }, { -26679, 10, -4 }, { -19651, 10, -4 }, { 3979, 10, -4 }, { -9367, 10, -4 }, { 14051, 10, -4 }, { 6852, 10, -4 }, { -3149, 10, -4 }, { -12668, 10, -4 }, { -2547, 10, -4 }, { 10792, 10, -4 }, { -1747, 10, -3 }, { -43, 10, -3 }, { 28701, 10, -4 }, { -5989, 10, -4 }, { 851, 10, -4 }, { 863, 10, -4 }, { 3425, 10, -4 }, { 3437, 10, -4 }, { 4719, 10, -4 }, { -23096, 10, -4 }, { -29245, 10, -4 }, { 186, 10, -2 }, { 31604, 10, -4 }, { 31597, 10, -4 }, { 34771, 10, -4 }, { 1398, 10, -4 }, { -15718, 10, -4 }, { -6336, 10, -4 }, { -134, 10, -4 }, { -113, 10, -4 }, { 21291, 10, -4 }, { 4422, 10, -4 }, { 4444, 10, -4 }, { 6723, 10, -4 } }, z { { 14, 10, -4 }, { -4, 10, -4 }, { -2, 10, -4 }, { 0, 10, 0 }, { -1, 10, -4 }, { -1, 10, -4 }, { 2, 10, -4 }, { -3, 10, -4 }, { -2, 10, -4 }, { -3, 10, -4 }, { -4, 10, -4 }, { -3, 10, -4 }, { -1, 10, -4 }, { -5, 10, -4 }, { 1, 10, -3 }, { 12079, 10, -4 }, { -1208, 10, -3 }, { 12082, 10, -4 }, { -12079, 10, -4 }, { 1, 10, -4 }, { -2, 10, -3 }, { -2, 10, -4 }, { -23, 10, -4 }, { 9042, 10, -4 }, { -9049, 10, -4 }, { -12, 10, -4 }, { 5655, 10, -4 }, { 472, 10, -3 }, { -10253, 10, -4 }, { 21575, 10, -4 }, { -21576, 10, -4 }, { 16, 10, -4 }, { 21487, 10, -4 }, { -21484, 10, -4 }, { 2, 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 "0342DA2700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 681222, 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 { 30471, 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 { "10366900 7 18410575097917233489", "10411042 1 17762056944512904050", "10498660 4 18410573937917860724", "10646746 165 18341891862273714128", "10670039 82 18262531299251202012", "10906281 52 18261972781746071657", "10967382 1 18410856581663278215", "11132069 177 18411418410092152125", "11578080 2 17097762470649741727", "11963148 33 18262514913793835787", "12011746 2 18411697695115557447", "12107183 9 17394152245355594808", "12236239 1 17748825224679376912", "12390115 104 18129957658857078009", "12403259 415 18201431480676285520", "12403814 3 17458340836536830093", "12553582 1 18410849988925376215", "12596602 18 17240766232884766400", "12670546 56 16298379150139647652", "12916748 109 18411421717660140224", "13140716 1 18194401323729411563", "13533116 47 17458335326030492634", "13862211 1 18410569626313884431", "14178342 30 18265891358897745800", "14739800 52 18192704765110551512", "14787075 74 17987789838484996169", "14790565 3 18338811094970073729", "15042514 8 18265335182308444051", "15196674 1 18338516331348088359", "15536298 74 18269557152297751966", "1601671 61 18408604747068017429", "16752209 62 18409450284484291308", "16945 1 18410574002700747847", "17349148 13 18113617880437375799", "17804303 29 18341049713365097241", "1813 80 16879341209502339746", "18186145 218 17846783988136115282", "19141452 34 17632578305360251887", "200 152 15574709205461745897", "20028762 73 17985550194141707919", "20510252 161 18272089370352029080", "20645477 70 14779533570586947576", "20691752 17 17387426639865352234", "20715895 44 17391333136228903029", "21033648 29 17275091812998261417", "21267235 1 18410582820500669643", "21501502 16 18194121811500033363", "2297311 6 18343312465192510420", "2334 1 17834113422253967019", "23366157 5 17898013421608830426", "23402539 116 18341323487444360327", "23536379 177 15791723105908228077", "23557571 272 18201450150629998421", "23559900 14 17908696237660479954", "2748010 2 18194686960540026887", "34934 24 18411693262946918535", "350125 39 18194122915259369966", "4072396 5 18334845113204050858", "43471831 8 18335699390873796210", "469060 322 18338252504613992177", "474 4 16879643802553767740", "474229 33 18409728477984791979", "4990 188 17775010068029698758", "5104073 3 18266463109871776747", "58051976 378 18411138013215569117", "59755656 215 18410859824432808486", "69090 78 17561079241395714430", "7364860 26 18127127468587667902", "77492 1 17676203598393107886" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39487, 10, -2 }, { 1007, 10, -2 }, { 214, 10, -2 }, { 91, 10, -2 }, { 88, 10, -2 }, { 22, 10, -2 }, { 0, 10, 0 }, { 7, 10, -1 }, { 0, 10, 0 }, { -14, 10, -1 }, { 0, 10, 0 }, { 114, 10, -2 }, { 6, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 874645, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2114, 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 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.53", "10 -0.14", "11 -0.15", "12 0.62", "13 0.03", "14 0.14", "15 0.14", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.15", "22 0.37", "23 0.15", "3 -0.55", "30 0.15", "31 0.15", "32 0.45", "33 0.15", "34 0.15", "35 0.15", "4 0.03", "5 0.12", "6 -0.14", "7 0.05", "8 -0.01", "9 -0.15" } }, { 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 { 1, 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 { "6", "1 1 donor", "1 2 acceptor", "1 3 donor", "6 13 16 17 18 19 20 rings", "6 3 4 5 7 8 12 rings", "6 4 5 6 9 10 11 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 83 } } }