PC-Compounds ::= { { id { id cid 39967685 }, 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, 36, 37, 38, 39, 40 }, element { s, o, o, n, n, c, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26 }, aid2 { 16, 26, 10, 12, 8, 10, 27, 6, 9, 7, 10, 11, 12, 9, 13, 15, 14, 28, 16, 17, 29, 19, 20, 18, 30, 21, 18, 31, 32, 22, 33, 23, 34, 25, 35, 24, 36, 24, 37, 38, 26, 39, 40 }, order { single, single, double, double, single, single, single, double, single, single, single, double, single, single, double, double, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single } }, stereo { planar { left 7, ltop 6, lbottom 12, right 11, rtop 28, rbottom 14, parity opposite, 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, 33, 34, 35, 36, 37, 38, 39, 40 }, conformers { { x { { -6607, 10, -4 }, { 6781, 10, -4 }, { -24268, 10, -4 }, { 26989, 10, -4 }, { 13287, 10, -4 }, { 6756, 10, -4 }, { -7758, 10, -4 }, { 34041, 10, -4 }, { 27085, 10, -4 }, { 13443, 10, -4 }, { -15276, 10, -4 }, { -13111, 10, -4 }, { 47783, 10, -4 }, { -29902, 10, -4 }, { 34134, 10, -4 }, { -4683, 10, -4 }, { 54692, 10, -4 }, { 47878, 10, -4 }, { -37615, 10, -4 }, { -36066, 10, -4 }, { 5014, 10, -4 }, { -51491, 10, -4 }, { -49943, 10, -4 }, { -57654, 10, -4 }, { 10941, 10, -4 }, { 5549, 10, -4 }, { 32066, 10, -4 }, { -10595, 10, -4 }, { 5316, 10, -3 }, { 28958, 10, -4 }, { 65381, 10, -4 }, { 53268, 10, -4 }, { -32951, 10, -4 }, { -30226, 10, -4 }, { 771, 10, -3 }, { -57497, 10, -4 }, { -54743, 10, -4 }, { -68458, 10, -4 }, { 18726, 10, -4 }, { 8159, 10, -4 } }, y { { 38638, 10, -4 }, { 6556, 10, -4 }, { 14138, 10, -4 }, { -1434, 10, -4 }, { -1024, 10, -3 }, { -4153, 10, -4 }, { -1856, 10, -4 }, { -7988, 10, -4 }, { -12309, 10, -4 }, { 886, 10, -4 }, { -12914, 10, -4 }, { 12002, 10, -4 }, { -10112, 10, -4 }, { -13403, 10, -4 }, { -18867, 10, -4 }, { 23299, 10, -4 }, { -16659, 10, -4 }, { -21033, 10, -4 }, { -20016, 10, -4 }, { -7258, 10, -4 }, { 23441, 10, -4 }, { -20484, 10, -4 }, { -7728, 10, -4 }, { -14339, 10, -4 }, { 36313, 10, -4 }, { 45518, 10, -4 }, { 1705, 10, -4 }, { -22747, 10, -4 }, { -6732, 10, -4 }, { -22334, 10, -4 }, { -18355, 10, -4 }, { -26135, 10, -4 }, { -24846, 10, -4 }, { -2114, 10, -4 }, { 14908, 10, -4 }, { -25631, 10, -4 }, { -2956, 10, -4 }, { -14706, 10, -4 }, { 38713, 10, -4 }, { 55958, 10, -4 } }, z { { -5251, 10, -4 }, { -24088, 10, -4 }, { -7084, 10, -4 }, { -16363, 10, -4 }, { 6492, 10, -4 }, { -292, 10, -3 }, { -1653, 10, -4 }, { -6227, 10, -4 }, { 5076, 10, -4 }, { -15545, 10, -4 }, { -42, 10, -3 }, { -2449, 10, -4 }, { -7504, 10, -4 }, { 991, 10, -4 }, { 1522, 10, -3 }, { 2112, 10, -4 }, { 2675, 10, -4 }, { 14026, 10, -4 }, { -8568, 10, -4 }, { 1189, 10, -3 }, { 11895, 10, -4 }, { -7227, 10, -4 }, { 13233, 10, -4 }, { 3673, 10, -4 }, { 13366, 10, -4 }, { 4651, 10, -4 }, { -24582, 10, -4 }, { -516, 10, -4 }, { -1632, 10, -3 }, { 24131, 10, -4 }, { 1768, 10, -4 }, { 21957, 10, -4 }, { -1712, 10, -3 }, { 19484, 10, -4 }, { 17976, 10, -4 }, { -1467, 10, -3 }, { 21727, 10, -4 }, { 4719, 10, -4 }, { 2049, 10, -3 }, { 3635, 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 "0261DBC500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 774701, 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 { 40629, 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 { "11265709 11 18409450280031074975", "11552529 35 18047744906763328810", "11578080 2 17969199244401325668", "11763715 3 18264790782803466836", "11963148 33 17119439733608903055", "12160290 23 17831329127857636261", "12236239 1 18113905939646846310", "12516196 113 18411134753378089546", "12553582 1 18411134744899034939", "12788726 201 18263093145086875730", "13009979 54 18116719521768144302", "13134695 92 18335702801377983447", "13140716 1 18340765940386061808", "133893 2 17912063243165258949", "13583140 156 17629176249239241658", "13590594 115 18410864261202421769", "14178342 30 18048314440965191090", "14347332 77 18195816172073130110", "14466204 15 18340776927771670025", "14739800 52 16771825700675808521", "14787075 74 18263933296830386404", "15042514 8 18267305318113376049", "15163728 17 9367345976536490105", "15439362 3 18122623031478637073", "15927050 60 17692816303807394046", "17492 89 18265896844309772778", "17980427 26 17837203045295908764", "1813 80 18272376381683826855", "18222031 100 18201435904487351367", "200 152 17967816032998335135", "20600515 1 17917440834092900019", "20642791 105 18116147766699399213", "20832881 197 18334294275780999987", "21133665 82 17550957322995293116", "21304303 282 17544731466159293309", "2132832 1 18113903732624149372", "2297311 6 18270690770682773286", "23366157 5 18121221149784077397", "23419403 2 18118656993941453557", "23557571 272 18058463023029845734", "23559900 14 17531809190277928287", "23845131 108 17263294929648802705", "244849 19 17972287824783292317", "314173 85 18342741797251618199", "3411729 13 17914898874863223504", "345986 75 18115295688158599690", "4058900 60 17687481464689474060", "4409770 3 18047465635052307845", "463206 1 18334575780274738979", "469060 322 18269849635275253370", "474 4 17762898062987403633", "5171179 24 18339907312711238189", "57527293 21 17632279195411535742", "5895379 119 16986629466316981281", "6086070 43 18339346523452764949", "6371380 46 18260263045934711619", "7164475 11 18264493884462273346", "7471813 234 18408606984640308524", "9841814 1 18270129031545762063" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51722, 10, -2 }, { 1047, 10, -2 }, { 441, 10, -2 }, { 153, 10, -2 }, { 324, 10, -2 }, { 742, 10, -2 }, { 26, 10, -2 }, { -1288, 10, -2 }, { -184, 10, -2 }, { -61, 10, -2 }, { -108, 10, -2 }, { -63, 10, -2 }, { -2, 10, -2 }, { -55, 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 { 1137577, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2775, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 4, 26, 21, 45, 32, 52, 15, 30, 47, 12, 53, 51, 36, 6, 39, 25, 10, 46, 44, 3, 49, 38, 5, 11, 16, 29, 9, 34, 8, 48, 14, 33, 18, 2, 28, 40, 27, 19, 50, 13, 17, 23, 37, 20, 31, 7, 43, 24, 35, 41, 42, 22, 54 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.08", "10 0.63", "11 -0.18", "12 0.64", "13 -0.15", "14 0.03", "15 -0.15", "16 -0.05", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.11", "27 0.37", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.55", "40 0.15", "5 -0.63", "6 0.44", "7 0.03", "8 0.12", "9 0.18" } }, { 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 { 4, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "5 1 16 21 25 26 rings", "6 14 19 20 22 23 24 rings", "6 4 5 6 8 9 10 rings", "6 8 9 13 15 17 18 rings" } } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }