PC-Compounds ::= { { id { id cid 69692185 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 9, 10, 10, 11, 11, 12, 12, 13, 15, 15, 16, 16, 17, 18, 18, 18 }, aid2 { 12, 14, 9, 32, 14, 5, 7, 19, 20, 10, 11, 8, 9, 14, 8, 21, 22, 13, 15, 23, 16, 24, 13, 18, 25, 17, 26, 17, 27, 28, 29, 30, 31 }, order { single, single, single, single, double, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 7, ltop 4, lbottom 21, right 8, rtop 6, rbottom 22, 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, 31, 32 }, conformers { { x { { 41017, 10, -4 }, { 7964, 10, -4 }, { 28388, 10, -4 }, { -19281, 10, -4 }, { -30784, 10, -4 }, { 16722, 10, -4 }, { -6127, 10, -4 }, { 4037, 10, -4 }, { 18153, 10, -4 }, { -34503, 10, -4 }, { -37707, 10, -4 }, { 4191, 10, -3 }, { 3103, 10, -3 }, { 28981, 10, -4 }, { -45143, 10, -4 }, { -48347, 10, -4 }, { -52065, 10, -4 }, { 55757, 10, -4 }, { -21029, 10, -4 }, { -19059, 10, -4 }, { -5107, 10, -4 }, { 3217, 10, -4 }, { -29179, 10, -4 }, { -34901, 10, -4 }, { 31875, 10, -4 }, { -48037, 10, -4 }, { -53735, 10, -4 }, { -60349, 10, -4 }, { 62155, 10, -4 }, { 55994, 10, -4 }, { 60019, 10, -4 }, { 11519, 10, -4 } }, y { { 583, 10, -3 }, { -19066, 10, -4 }, { 24345, 10, -4 }, { 16123, 10, -4 }, { 6456, 10, -4 }, { 3547, 10, -4 }, { 9142, 10, -4 }, { 10216, 10, -4 }, { -9826, 10, -4 }, { 1684, 10, -4 }, { 2289, 10, -4 }, { -8209, 10, -4 }, { -15905, 10, -4 }, { 12103, 10, -4 }, { -7255, 10, -4 }, { -665, 10, -3 }, { -11422, 10, -4 }, { -13404, 10, -4 }, { 22777, 10, -4 }, { 22696, 10, -4 }, { 3025, 10, -4 }, { 16612, 10, -4 }, { 4846, 10, -4 }, { 5922, 10, -4 }, { -26698, 10, -4 }, { -10974, 10, -4 }, { -9898, 10, -4 }, { -18384, 10, -4 }, { -10379, 10, -4 }, { -24331, 10, -4 }, { -9388, 10, -4 }, { -28059, 10, -4 } }, z { { 579, 10, -4 }, { -2025, 10, -4 }, { -2004, 10, -4 }, { 2487, 10, -4 }, { 1188, 10, -4 }, { -2237, 10, -4 }, { 4426, 10, -4 }, { -4155, 10, -4 }, { -1309, 10, -4 }, { -11381, 10, -4 }, { 12557, 10, -4 }, { 1486, 10, -4 }, { 598, 10, -4 }, { -1236, 10, -4 }, { -12581, 10, -4 }, { 11358, 10, -4 }, { -121, 10, -3 }, { 3459, 10, -4 }, { 11039, 10, -4 }, { -6304, 10, -4 }, { 13368, 10, -4 }, { -129, 10, -2 }, { -20312, 10, -4 }, { 22408, 10, -4 }, { 131, 10, -3 }, { -22366, 10, -4 }, { 20211, 10, -4 }, { -2143, 10, -4 }, { -4892, 10, -4 }, { 4103, 10, -4 }, { 12707, 10, -4 }, { -1068, 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 "04276B1900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 471058, 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 { 20297, 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 { "11089746 13 12829493670814563854", "11405975 8 18337673010304238177", "11806522 49 18409167675804896172", "12236239 1 17989207057818356197", "12596602 18 16917065581308550459", "12616971 3 18201725063223442237", "13167823 11 18342459240106224489", "13544653 18 18335143102799538893", "13675066 3 12679465304709198401", "13862211 1 18336824192044334498", "14341114 328 17775012305654957753", "14849402 71 17631442523235185536", "15183329 4 11602815770917597664", "15196674 1 18410856551229332973", "15375462 189 18060421335096461873", "15788980 27 18408040697745321709", "15961568 22 16081935991318857612", "1601671 61 9799683801639334562", "17349148 13 18409451375374251898", "17862501 102 18342173341365914152", "17870717 6 16588025706406300707", "18186145 218 17240202127611827753", "19050596 39 18131356293239252801", "193927 3 18410584958935492687", "19433438 38 17821725001474139383", "19489759 90 15936126348349610103", "200 152 18412542107076586177", "20028762 73 18273209807293216558", "20261772 1 18202280316252902871", "20281475 54 18272930566046840369", "20645477 70 18333448754916555028", "21267235 1 18412270523114276126", "21709351 56 18335700503264908444", "221490 88 18335703819090241972", "22393880 68 17603855694346151835", "22646028 1 18343301461528339985", "22646028 28 18343581837388912423", "23402539 116 18187083910300337545", "23557571 272 17022900130097709541", "23559900 14 17967813885477679552", "26918003 58 18408324363361068753", "2871803 45 18259698991351560723", "312423 11 18340220625657995925", "3286 77 18334575724719056796", "4214541 1 18337954493965679265", "474229 33 18412824690086488854", "4921388 177 16443073807314408171", "5104073 3 18412825754937776688", "5283173 99 18042954403510918821", "602551 16 15697707211768905175", "9709674 26 18337681831976867619" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35282, 10, -2 }, { 1235, 10, -2 }, { 188, 10, -2 }, { 98, 10, -2 }, { 12, 10, -1 }, { 31, 10, -2 }, { 0, 10, 0 }, { -493, 10, -2 }, { -85, 10, -2 }, { -139, 10, -2 }, { 5, 10, -2 }, { 134, 10, -2 }, { -8, 10, -2 }, { -42, 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 { 748796, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1953, 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, 3, 19, 14, 13, 16, 20, 10, 11, 9, 17, 8, 7, 5, 12, 2, 18, 4, 15, 21, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.23", "10 -0.15", "11 -0.15", "12 -0.06", "13 -0.15", "14 0.71", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.14", "2 -0.53", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.57", "32 0.45", "4 0.28", "5 -0.14", "6 0.01", "7 -0.29", "8 -0.15", "9 0.08" } }, { 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 { 3, 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 { "4", "1 2 donor", "1 3 acceptor", "6 1 6 9 12 13 14 rings", "6 5 10 11 15 16 17 rings" } } }, count { heavy-atom 18, 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 11 } } }