PC-Compounds ::= { { id { id cid 68405807 }, 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 { cl, o, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 13, 9, 7, 9, 20, 8, 26, 27, 6, 7, 10, 8, 9, 12, 11, 13, 21, 15, 16, 14, 22, 14, 23, 17, 24, 18, 25, 19, 28, 19, 29, 30 }, order { single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 6, ltop 5, lbottom 9, right 8, rtop 4, rbottom 11, parity any, type planar } }, 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 { { 50146, 10, -4 }, { -13492, 10, -4 }, { 10034, 10, -4 }, { -4183, 10, -4 }, { 16137, 10, -4 }, { 1576, 10, -4 }, { 20766, 10, -4 }, { -737, 10, -3 }, { -222, 10, -3 }, { 25015, 10, -4 }, { -21826, 10, -4 }, { 3422, 10, -3 }, { 38694, 10, -4 }, { 43251, 10, -4 }, { -28626, 10, -4 }, { -28628, 10, -4 }, { -42231, 10, -4 }, { -42232, 10, -4 }, { -49033, 10, -4 }, { 11162, 10, -4 }, { 22109, 10, -4 }, { 37714, 10, -4 }, { 53913, 10, -4 }, { -23462, 10, -4 }, { -23465, 10, -4 }, { -11734, 10, -4 }, { 5067, 10, -4 }, { -47527, 10, -4 }, { -47529, 10, -4 }, { -59625, 10, -4 } }, y { { -20945, 10, -4 }, { 19616, 10, -4 }, { 21765, 10, -4 }, { -22742, 10, -4 }, { -406, 10, -4 }, { 498, 10, -4 }, { 12785, 10, -4 }, { -9402, 10, -4 }, { 15024, 10, -4 }, { -10998, 10, -4 }, { -6129, 10, -4 }, { 15901, 10, -4 }, { -8068, 10, -4 }, { 5252, 10, -4 }, { -461, 10, -3 }, { -4566, 10, -4 }, { -1527, 10, -4 }, { -1484, 10, -4 }, { 36, 10, -4 }, { 31834, 10, -4 }, { -2138, 10, -3 }, { 26162, 10, -4 }, { 7403, 10, -4 }, { -5797, 10, -4 }, { -572, 10, -3 }, { -29505, 10, -4 }, { -2613, 10, -3 }, { -341, 10, -4 }, { -265, 10, -4 }, { 2438, 10, -4 } }, z { { 36, 10, -4 }, { -12, 10, -4 }, { -27, 10, -4 }, { -99, 10, -4 }, { 12, 10, -4 }, { 9, 10, -4 }, { -13, 10, -4 }, { 25, 10, -4 }, { -14, 10, -4 }, { 28, 10, -4 }, { 19, 10, -4 }, { -23, 10, -4 }, { 18, 10, -4 }, { -8, 10, -4 }, { -12065, 10, -4 }, { 12094, 10, -4 }, { -12072, 10, -4 }, { 12088, 10, -4 }, { 4, 10, -4 }, { -43, 10, -4 }, { 229, 10, -4 }, { -42, 10, -4 }, { -15, 10, -4 }, { -21559, 10, -4 }, { 21594, 10, -4 }, { -39, 10, -4 }, { -1996, 10, -4 }, { -2148, 10, -3 }, { 21491, 10, -4 }, { 0, 10, 0 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0413CA2F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 735438, 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 { 3561, 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 { "10062212 137 17846212302209028327", "10967382 1 18410856590200393828", "11471102 20 18409727387215852276", "12236239 1 17846498141194069799", "12553582 1 18412547626214913700", "12670546 56 17632574959127041032", "12760667 363 18266457616587986066", "13134695 92 18343579676667493260", "13140716 1 18266457796828523450", "13675066 3 18040718120685384681", "13760787 5 18411419522493963212", "13862211 1 18411132502973546718", "14115302 16 17822019730635698398", "14178342 30 17837196440041895274", "14289901 80 15123518046235716396", "15099037 51 18408882927741632039", "15196674 1 18410573963792945029", "15309172 13 18411422838562383803", "15653759 3 17167860902612861513", "15848702 151 17846224306315592575", "16752209 62 18337100164502884992", "16945 1 18338797947942889604", "17349148 13 17846500352527428839", "1813 80 18270132235670649148", "18186145 218 17748821929827492275", "200 152 18202278100176099053", "20281475 54 18343580776173333166", "20645477 70 18408881837099578654", "21033648 29 18041544923702720717", "21267235 1 18410582747512794254", "21279426 13 18190738639827666421", "22182313 1 18189314845595779620", "23175994 123 18186242831513687229", "23184049 59 18412832399283493415", "23402539 116 18273208681947441775", "23493267 7 17240755164859649785", "23557571 272 14117252671449620979", "23559900 14 18410571821337273066", "26918003 58 18113335331882319736", "2748010 2 18337383834392818668", "2871803 45 18259983743525487818", "3286 77 17060043865723618498", "335352 9 18410856529638530335", "34797466 226 16081383958992706655", "34934 24 18268422602806361764", "5104073 3 18340768246867669018", "573450 72 17060338522224057095", "633830 44 17676199204119474175", "69090 78 18343299296812146806", "9971528 1 18272083903443898592" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37705, 10, -2 }, { 986, 10, -2 }, { 199, 10, -2 }, { 92, 10, -2 }, { 2, 10, -2 }, { 2, 10, -1 }, { 0, 10, 0 }, { -266, 10, -2 }, { 1, 10, -2 }, { 198, 10, -2 }, { 0, 10, 0 }, { -112, 10, -2 }, { -11, 10, -2 }, { -1, 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 { 83315, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2038, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, 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 { "30", "1 -0.18", "10 -0.15", "11 0.03", "12 -0.15", "13 0.18", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.37", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.4", "27 0.4", "28 0.15", "29 0.15", "3 -0.55", "30 0.15", "4 -0.9", "5 0.03", "6 -0.01", "7 0.12", "8 0.07", "9 0.62" } }, { 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 { 12, 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 { "7", "1 2 acceptor", "1 3 donor", "1 4 cation", "1 4 donor", "5 3 5 6 7 9 rings", "6 11 15 16 17 18 19 rings", "6 5 7 10 12 13 14 rings" } } }, count { heavy-atom 19, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 5 } } }