PC-Compounds ::= { { id { id cid 606970 }, 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 }, element { n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 6, 7, 7, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15 }, aid2 { 5, 14, 6, 15, 8, 23, 24, 5, 8, 10, 6, 7, 9, 11, 9, 16, 12, 17, 13, 18, 14, 19, 15, 20, 21, 22 }, order { single, double, single, double, single, single, single, single, double, single, double, single, double, single, single, single, double, single, double, single, single, 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 }, conformers { { x { { -10553, 10, -4 }, { 16598, 10, -4 }, { -16335, 10, -4 }, { -13697, 10, -4 }, { -5307, 10, -4 }, { 8525, 10, -4 }, { 13944, 10, -4 }, { -8226, 10, -4 }, { 5547, 10, -4 }, { -27585, 10, -4 }, { 27881, 10, -4 }, { -32888, 10, -4 }, { 361, 10, -2 }, { -24004, 10, -4 }, { 30001, 10, -4 }, { 9808, 10, -4 }, { -34674, 10, -4 }, { 32421, 10, -4 }, { -43596, 10, -4 }, { 46891, 10, -4 }, { -27532, 10, -4 }, { 35886, 10, -4 }, { -26408, 10, -4 }, { -11901, 10, -4 } }, y { { 18995, 10, -4 }, { 15692, 10, -4 }, { -29268, 10, -4 }, { -4805, 10, -4 }, { 6565, 10, -4 }, { 4883, 10, -4 }, { -8169, 10, -4 }, { -1767, 10, -3 }, { -19346, 10, -4 }, { -2909, 10, -4 }, { -9656, 10, -4 }, { 9896, 10, -4 }, { 1503, 10, -4 }, { 2043, 10, -3 }, { 13859, 10, -4 }, { -29364, 10, -4 }, { -11124, 10, -4 }, { -19541, 10, -4 }, { 11554, 10, -4 }, { 537, 10, -4 }, { 3069, 10, -3 }, { 22976, 10, -4 }, { -2883, 10, -3 }, { -38368, 10, -4 } }, z { { -2, 10, -4 }, { -2, 10, -4 }, { -6, 10, -4 }, { 1, 10, -4 }, { -1, 10, -4 }, { -1, 10, -4 }, { 2, 10, -4 }, { 2, 10, -4 }, { 2, 10, -4 }, { 1, 10, -4 }, { 2, 10, -4 }, { 3, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { -1, 10, -4 }, { 2, 10, -4 }, { 3, 10, -4 }, { 3, 10, -4 }, { 4, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { -2, 10, -4 }, { 1, 10, -3 }, { 2, 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 "000942FA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 61818, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 3559, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10608611 8 18340766035202142856", "10967382 1 18410856516690129604", "11132069 177 18412538817010233840", "11471102 20 18194396685238831565", "12491281 212 18408893922942104544", "13140716 1 18266459986823793194", "13380535 21 18339654415976871022", "13380535 76 18412542085253629142", "13897977 150 18265613191351476693", "14144814 61 18409729534631058504", "14325111 11 18410855430132306784", "15196674 1 18410855430068730436", "15309172 13 18339088077347065913", "15442244 35 18337386055022792386", "15775835 57 18336551529575390280", "16945 1 18410855455949427430", "18186145 218 18199191693669647676", "193761 8 17978229692450727813", "20510252 161 18270403930700709152", "20645476 183 17823439191488651014", "20871998 184 18200318860702736095", "21501502 16 18337951306946555614", "21524375 3 18336826390328838891", "2334 1 17978229687965674566", "23402539 116 18342446080500561759", "23402655 69 18197201561256180013", "23463225 33 18190739735218354458", "23559900 14 18271811195133612750", "238 59 16237829890933429605", "25 1 18266458702628636349", "2748010 2 18123750021816036094", "335352 9 18266458694197016054", "528886 8 18411131416114147256", "53812653 166 18341609266036226264", "54173680 148 18265616657084376314", "6333449 129 18410854377933598749", "69090 78 18412541011738431023", "7364860 26 17908705033790107151", "81228 2 18120366816195257395", "8809292 202 18408608084458144506", "9709674 26 18343023311146616526" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 29375, 10, -2 }, { 514, 10, -2 }, { 253, 10, -2 }, { 6, 10, -1 }, { 134, 10, -2 }, { 95, 10, -2 }, { 0, 10, 0 }, { -173, 10, -2 }, { 0, 10, 0 }, { -95, 10, -2 }, { 0, 10, 0 }, { 1, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 668907, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1505, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.62", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.16", "15 0.16", "16 0.15", "17 0.15", "18 0.15", "19 0.15", "2 -0.62", "20 0.15", "21 0.15", "22 0.15", "23 0.4", "24 0.4", "3 -0.9", "5 0.31", "6 0.31", "8 0.1", "9 -0.15" } }, { 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 { 0, 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 cation", "1 3 donor", "6 1 4 5 10 12 14 rings", "6 2 6 7 11 13 15 rings", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 15, 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 2 } } }