PC-Compounds ::= { { id { id cid 10421409 }, 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 { o, o, o, 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, 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 9, 9, 9, 10, 10, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17 }, aid2 { 13, 17, 8, 11, 5, 9, 20, 8, 10, 7, 8, 12, 11, 14, 13, 18, 19, 11, 21, 15, 24, 22, 23, 16, 25, 16, 26, 27, 28, 29, 30 }, order { single, single, double, double, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, 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 }, conformers { { x { { 47268, 10, -4 }, { 2617, 10, -4 }, { -17113, 10, -4 }, { 2035, 10, -3 }, { 6979, 10, -4 }, { -16512, 10, -4 }, { -21758, 10, -4 }, { -1947, 10, -4 }, { 30386, 10, -4 }, { 1695, 10, -4 }, { -12807, 10, -4 }, { -25123, 10, -4 }, { 44305, 10, -4 }, { -35581, 10, -4 }, { -389, 10, -2 }, { -44119, 10, -4 }, { 60259, 10, -4 }, { 30053, 10, -4 }, { 28513, 10, -4 }, { 23231, 10, -4 }, { 7854, 10, -4 }, { 51641, 10, -4 }, { 44876, 10, -4 }, { -21312, 10, -4 }, { -39875, 10, -4 }, { -45567, 10, -4 }, { -54847, 10, -4 }, { 67867, 10, -4 }, { 61015, 10, -4 }, { 61991, 10, -4 } }, y { { 4386, 10, -4 }, { 20841, 10, -4 }, { -28632, 10, -4 }, { 65, 10, -4 }, { -2454, 10, -4 }, { 7363, 10, -4 }, { -5518, 10, -4 }, { 9497, 10, -4 }, { -10253, 10, -4 }, { -14708, 10, -4 }, { -17206, 10, -4 }, { 18404, 10, -4 }, { -4518, 10, -4 }, { -7397, 10, -4 }, { 16508, 10, -4 }, { 3633, 10, -4 }, { 9989, 10, -4 }, { -15506, 10, -4 }, { -17518, 10, -4 }, { 9776, 10, -4 }, { -23648, 10, -4 }, { -12662, 10, -4 }, { 889, 10, -4 }, { 28547, 10, -4 }, { -17342, 10, -4 }, { 25083, 10, -4 }, { 2185, 10, -4 }, { 2126, 10, -4 }, { 15758, 10, -4 }, { 16714, 10, -4 } }, z { { -6022, 10, -4 }, { 2669, 10, -4 }, { -1572, 10, -4 }, { 2866, 10, -4 }, { 1716, 10, -4 }, { 465, 10, -4 }, { -632, 10, -4 }, { 169, 10, -3 }, { 2727, 10, -4 }, { 647, 10, -4 }, { -598, 10, -4 }, { 409, 10, -4 }, { 4658, 10, -4 }, { -1777, 10, -4 }, { -737, 10, -4 }, { -1823, 10, -4 }, { -4686, 10, -4 }, { -6896, 10, -4 }, { 10723, 10, -4 }, { 3518, 10, -4 }, { 616, 10, -4 }, { 478, 10, -3 }, { 14182, 10, -4 }, { 1247, 10, -4 }, { -264, 10, -3 }, { -778, 10, -4 }, { -2712, 10, -4 }, { -4868, 10, -4 }, { 4581, 10, -4 }, { -13131, 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 "009F04A100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 448959, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35542, 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 { "10411042 1 17906171007729308519", "10730089 173 18410296913360387236", "10967382 1 18267862788168672955", "11578080 2 13900257394203367752", "11680986 33 18125431162447517257", "12236239 1 17967249802311891714", "12390115 104 18129676183669370769", "12403814 3 17531242842292992437", "13140716 1 18195814183502720075", "13897977 58 18407761443198027348", "14790565 3 18196660592233606161", "15196674 1 18338796715044520170", "15375358 24 18202001014893432870", "15415430 112 18411419540022115266", "16945 1 18411130360169494219", "17804303 29 18343017830588758281", "200 152 14620797089548307538", "20510252 161 18200875058904115313", "20645477 56 18411138034838046338", "20645477 70 16845021113444890998", "20871999 31 18411133679741559078", "21029758 11 18272644649778735129", "21029758 27 18260834821259961789", "21267235 1 18410863195496468539", "23175994 123 16845573136120406665", "23402539 116 18271514334597747231", "23557571 272 18272661177171242022", "23559900 14 18271527508011673022", "2748010 2 17979629358279402443", "293599 30 18411137991973107193", "3004659 81 18337392639814311978", "34934 24 18408318882898565362", "350125 39 18410576184998133241", "3545911 37 18410858750996192236", "4340502 62 16515692095967950857", "474 4 17386012814589643676", "5104073 3 18408602531249879058", "54173680 148 18265893743142678115", "59755656 520 16950284014444788258", "9709674 26 18343024367687764606" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 32726, 10, -2 }, { 1, 10, 1 }, { 217, 10, -2 }, { 66, 10, -2 }, { 142, 10, -1 }, { 55, 10, -2 }, { 1, 10, -2 }, { -336, 10, -2 }, { 138, 10, -2 }, { -135, 10, -2 }, { 4, 10, -2 }, { 2, 10, -1 }, { -2, 10, -2 }, { -44, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 697582, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1815, 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 { 1, 17, 10, 21, 24, 14, 3, 11, 18, 23, 8, 13, 22, 7, 9, 6, 20, 15, 2, 25, 5, 12, 16, 4, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.56", "10 -0.14", "11 0.47", "12 -0.15", "13 0.28", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.28", "2 -0.57", "20 0.4", "21 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.57", "4 -0.87", "5 0.11", "6 0.09", "7 0.09", "8 0.47", "9 0.37" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "6 5 6 7 8 10 11 rings", "6 6 7 12 14 15 16 rings" } } }, count { heavy-atom 17, 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 3 } } }