PC-Compounds ::= { { id { id cid 68531486 }, 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 }, element { i, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 10, 9, 12, 11, 12, 12, 13, 24, 11, 25, 26, 7, 8, 9, 19, 8, 20, 21, 22, 23, 10, 11, 14, 15, 16, 27, 17, 28, 18, 29, 18, 30, 31 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 48069, 10, -4 }, { 463, 10, -3 }, { 11171, 10, -4 }, { -1144, 10, -3 }, { 3386, 10, -3 }, { 20458, 10, -4 }, { 1026, 10, -3 }, { 23144, 10, -4 }, { 1771, 10, -3 }, { 27952, 10, -4 }, { 2405, 10, -3 }, { 2112, 10, -4 }, { -23451, 10, -4 }, { -34776, 10, -4 }, { -24004, 10, -4 }, { -46656, 10, -4 }, { -35882, 10, -4 }, { -47208, 10, -4 }, { 25586, 10, -4 }, { 1217, 10, -4 }, { 8981, 10, -4 }, { 30494, 10, -4 }, { 22683, 10, -4 }, { -1265, 10, -3 }, { 42833, 10, -4 }, { 30574, 10, -4 }, { -34474, 10, -4 }, { -1558, 10, -3 }, { -55476, 10, -4 }, { -36346, 10, -4 }, { -56464, 10, -4 } }, y { { 2416, 10, -4 }, { 2597, 10, -4 }, { -20537, 10, -4 }, { -1439, 10, -3 }, { -2673, 10, -3 }, { 20543, 10, -4 }, { 30386, 10, -4 }, { 28559, 10, -4 }, { 5877, 10, -4 }, { -3353, 10, -4 }, { -16546, 10, -4 }, { -10591, 10, -4 }, { -7006, 10, -4 }, { -11774, 10, -4 }, { 5062, 10, -4 }, { -4473, 10, -4 }, { 12365, 10, -4 }, { 7597, 10, -4 }, { 23698, 10, -4 }, { 2699, 10, -3 }, { 39559, 10, -4 }, { 36495, 10, -4 }, { 23651, 10, -4 }, { -24243, 10, -4 }, { -25023, 10, -4 }, { -3628, 10, -3 }, { -21161, 10, -4 }, { 8933, 10, -4 }, { -8186, 10, -4 }, { 21714, 10, -4 }, { 13271, 10, -4 } }, z { { -1951, 10, -4 }, { -1315, 10, -4 }, { 363, 10, -4 }, { 246, 10, -4 }, { 483, 10, -4 }, { -2932, 10, -4 }, { 1995, 10, -4 }, { 9466, 10, -4 }, { -1768, 10, -4 }, { -1214, 10, -4 }, { -139, 10, -4 }, { -264, 10, -4 }, { -126, 10, -4 }, { 6475, 10, -4 }, { -7096, 10, -4 }, { 6106, 10, -4 }, { -7465, 10, -4 }, { -864, 10, -4 }, { -12002, 10, -4 }, { 6894, 10, -4 }, { -3639, 10, -4 }, { 8856, 10, -4 }, { 19115, 10, -4 }, { 2391, 10, -4 }, { -3886, 10, -4 }, { 1178, 10, -4 }, { 11948, 10, -4 }, { -12731, 10, -4 }, { 11242, 10, -4 }, { -12973, 10, -4 }, { -1172, 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 "0415B51E00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 697769, 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 { 30446, 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 18041001786422658939", "10608611 8 18335419088871004437", "10967382 1 18411135831683366812", "11471102 20 18410854339226353575", "11615757 297 18272941535324515371", "116883 192 17910397178254258310", "12403259 226 18334572409040818207", "12507557 5 18413109472203497665", "13134695 92 18270389504206352588", "13140716 1 18194959880041935394", "13922767 16 18411698815854186120", "14790565 3 18337679736523872852", "14866123 147 16753530483855887795", "15081414 286 18342465811685859668", "15196674 1 18335984160237654639", "15442244 35 18339926991660083609", "1601671 61 18410573990074204884", "17802600 8 18335699464193727525", "18186145 218 18201446933846946073", "18785283 64 18189898797886530516", "19784866 9 18113898256582999154", "20233049 118 18334014995342621428", "20681677 76 18335978757622548343", "21041028 32 18268426824316206116", "21478907 32 17690281512957339690", "21524375 3 17768249368409043548", "221357 26 18410008793731757237", "221490 88 18335710467689222691", "22289505 5 18337950095570703644", "22854114 111 18340207504622174617", "23557571 272 17385999581732036597", "23558518 356 17830731320250496282", "23559900 14 18186800301246931941", "25 1 18336264634671562718", "3060560 45 17918280839934416150", "34934 24 18413101771686189174", "350125 39 18194406808112835675", "3524813 1 18261104171480861597", "49207404 50 18117848917604000699", "5104073 3 18334579006042195659", "5895379 119 15266245586192003969", "6438718 38 17414710965238004453", "7364860 26 18412544335921772812", "7832392 63 18342451590811876430", "81228 2 17691976964271430386", "9709674 26 18335424603604309483" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36244, 10, -2 }, { 941, 10, -2 }, { 292, 10, -2 }, { 79, 10, -2 }, { 561, 10, -2 }, { 108, 10, -2 }, { -2, 10, -2 }, { -13, 10, -2 }, { -15, 10, -2 }, { -266, 10, -2 }, { -45, 10, -2 }, { 15, 10, -2 }, { 2, 10, -1 }, { 76, 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 { 757318, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 21, 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 { 2, 14, 20, 9, 15, 21, 6, 4, 5, 13, 10, 1, 12, 11, 3, 19, 18, 16, 7, 8, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.08", "10 0.08", "11 0.41", "12 0.72", "13 0.1", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.1", "2 -0.62", "20 0.1", "21 0.1", "22 0.1", "23 0.1", "24 0.4", "25 0.4", "26 0.4", "27 0.15", "28 0.15", "29 0.15", "3 -0.62", "30 0.15", "31 0.15", "4 -0.6", "5 -0.9", "6 -0.07", "7 -0.2", "8 -0.2", "9 0.28" } }, { 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 { 36, 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 { "6", "1 1 hydrophobe", "1 4 donor", "1 5 donor", "4 2 3 4 12 cation", "6 13 14 15 16 17 18 rings", "6 2 3 9 10 11 12 rings" } } }, count { heavy-atom 18, 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 17 } } }