PC-Compounds ::= { { id { id cid 26987040 }, 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 }, element { cl, o, o, o, o, n, n, 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 }, charge { { aid 4, value -1 } } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 6, 6, 6, 7, 8, 8, 8, 9, 10, 10, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 20, 20, 21, 21, 23 }, aid2 { 19, 17, 23, 11, 22, 22, 7, 10, 11, 9, 9, 11, 12, 15, 13, 14, 17, 24, 16, 25, 18, 26, 27, 28, 29, 19, 22, 20, 19, 30, 21, 31, 23, 32, 33 }, order { single, single, single, double, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single } }, stereo { planar { left 8, ltop 9, lbottom 11, right 12, rtop 24, rbottom 17, 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 }, conformers { { x { { 57453, 10, -4 }, { -34873, 10, -4 }, { -9652, 10, -4 }, { 39964, 10, -4 }, { 35757, 10, -4 }, { 456, 10, -4 }, { -3887, 10, -4 }, { -21923, 10, -4 }, { -16902, 10, -4 }, { 13822, 10, -4 }, { -9967, 10, -4 }, { -34526, 10, -4 }, { 18274, 10, -4 }, { 2282, 10, -3 }, { -25579, 10, -4 }, { 31725, 10, -4 }, { -38988, 10, -4 }, { 36271, 10, -4 }, { 40724, 10, -4 }, { -47502, 10, -4 }, { -48694, 10, -4 }, { 36053, 10, -4 }, { -40825, 10, -4 }, { -42569, 10, -4 }, { 11642, 10, -4 }, { 19572, 10, -4 }, { -32365, 10, -4 }, { -31401, 10, -4 }, { -19435, 10, -4 }, { 43152, 10, -4 }, { -52288, 10, -4 }, { -54555, 10, -4 }, { -3852, 10, -3 } }, y { { -646, 10, -4 }, { -16336, 10, -4 }, { -8168, 10, -4 }, { -21925, 10, -4 }, { -29154, 10, -4 }, { 1316, 10, -3 }, { 26121, 10, -4 }, { 1211, 10, -3 }, { 25681, 10, -4 }, { 9819, 10, -4 }, { 3782, 10, -4 }, { 7828, 10, -4 }, { -2929, 10, -4 }, { 19209, 10, -4 }, { 37478, 10, -4 }, { -6288, 10, -4 }, { -6067, 10, -4 }, { 1585, 10, -3 }, { 3103, 10, -4 }, { -10618, 10, -4 }, { -24577, 10, -4 }, { -19869, 10, -4 }, { -27563, 10, -4 }, { 15016, 10, -4 }, { -1033, 10, -3 }, { 29181, 10, -4 }, { 39119, 10, -4 }, { 35745, 10, -4 }, { 46417, 10, -4 }, { 23278, 10, -4 }, { -4679, 10, -4 }, { -31588, 10, -4 }, { -36702, 10, -4 } }, z { { 6288, 10, -4 }, { -7473, 10, -4 }, { 285, 10, -3 }, { -16707, 10, -4 }, { 4266, 10, -4 }, { -39, 10, -3 }, { -3078, 10, -4 }, { -173, 10, -3 }, { -3872, 10, -4 }, { 114, 10, -3 }, { 625, 10, -4 }, { -1818, 10, -4 }, { -2358, 10, -4 }, { 618, 10, -3 }, { -6632, 10, -4 }, { -817, 10, -4 }, { 423, 10, -4 }, { 7724, 10, -4 }, { 4225, 10, -4 }, { 10222, 10, -4 }, { 822, 10, -3 }, { -4628, 10, -4 }, { -2661, 10, -4 }, { -3186, 10, -4 }, { -6738, 10, -4 }, { 9039, 10, -4 }, { 1781, 10, -4 }, { -15723, 10, -4 }, { -8018, 10, -4 }, { 11681, 10, -4 }, { 17884, 10, -4 }, { 13985, 10, -4 }, { -7938, 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 "019BCA2000000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 754535, 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 { 45738, 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 { "108634 29 17969226792601123978", "11370993 144 17917438575282909457", "11552529 35 17703224152322392703", "11963148 33 18336819901288298514", "12403259 226 18411133628159902920", "12422481 6 18129401336254173435", "12549972 3 17773010008902623769", "12553582 1 18266739280257739293", "12596602 18 16629968865974698186", "12623949 98 17916322656569379063", "12892183 10 17917434288863590601", "13140716 1 18269556039769262704", "13255334 9 18411703162292712814", "13544653 18 18336547217760391685", "13583140 156 18131056126459634700", "13690498 29 18267039283866160414", "13911882 115 18273498975025124694", "14790565 3 17328869206118514797", "14863182 85 17975136757625927676", "15042514 8 18336552625562560849", "15352361 1 18337389443672744163", "17349148 13 17530963605120687496", "17492 89 18409445852147120402", "1813 80 17676773158079801613", "19141452 34 18342742936134811251", "20286276 3 18339366258168672060", "21065198 57 18339357444705980536", "21267235 1 18336833090382725842", "221490 88 18341332206591681948", "23402539 116 18187638128521942561", "23557571 272 18334006198980846621", "23559900 14 18339071606179497744", "314194 84 18123190371051703795", "316301 35 18337106770574601794", "3421961 26 18194403527232516953", "3737641 26 18342185491554061914", "44062 13 18193842535209254094", "463206 1 18120093033452947243", "474 4 9222966854457518243", "5104073 3 18270393885315685624", "6433294 58 18339923710416566706", "7399639 24 18197200637432217688", "7970288 3 18263360472547347835", "9709674 26 18341045212323721580" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44176, 10, -2 }, { 1153, 10, -2 }, { 376, 10, -2 }, { 92, 10, -2 }, { 2, 10, 0 }, { 89, 10, -2 }, { -8, 10, -2 }, { -792, 10, -2 }, { 173, 10, -2 }, { -237, 10, -2 }, { -67, 10, -2 }, { 21, 10, -2 }, { -26, 10, -2 }, { 166, 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 { 961962, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2419, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 28, 12, 24, 11, 29, 21, 25, 15, 33, 20, 34, 2, 31, 10, 7, 13, 27, 14, 32, 18, 30, 16, 17, 6, 19, 26, 22, 1, 8, 5, 23, 4, 9 } } } } }, 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 0.12", "11 0.62", "12 -0.11", "13 -0.15", "14 -0.15", "15 0.06", "16 -0.18", "17 0.09", "18 -0.15", "19 0.18", "2 -0.28", "20 -0.15", "21 -0.15", "22 0.98", "23 -0.01", "24 0.15", "25 0.15", "26 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 -0.9", "5 -0.9", "6 -0.11", "7 -0.51", "8 0.03", "9 0.37" } }, { 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 { 32, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 acceptor", "3 4 5 22 anion", "5 2 17 20 21 23 rings", "5 6 7 8 9 11 rings", "6 10 13 14 16 18 19 rings" } } }, count { heavy-atom 23, 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 1 } } }