PC-Compounds ::= { { id { id cid 119380 }, 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 }, element { o, n, n, 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, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 11, 12, 12, 12 }, aid2 { 3, 8, 4, 7, 9, 11, 5, 8, 13, 6, 14, 15, 7, 16, 17, 18, 19, 10, 20, 21, 22, 11, 23, 12, 24, 25, 26 }, order { single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 2, top 5, bottom 8, below 13, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { 12555, 10, -4 }, { -17493, 10, -4 }, { 25831, 10, -4 }, { -9912, 10, -4 }, { -16148, 10, -4 }, { -27584, 10, -4 }, { -30814, 10, -4 }, { 4963, 10, -4 }, { -18048, 10, -4 }, { 12716, 10, -4 }, { 25678, 10, -4 }, { 38256, 10, -4 }, { -11383, 10, -4 }, { -20153, 10, -4 }, { -9176, 10, -4 }, { -242, 10, -2 }, { -36175, 10, -4 }, { -36156, 10, -4 }, { -36949, 10, -4 }, { -8025, 10, -4 }, { -22888, 10, -4 }, { -23625, 10, -4 }, { 9617, 10, -4 }, { 45255, 10, -4 }, { 43023, 10, -4 }, { 36523, 10, -4 } }, y { { 11566, 10, -4 }, { -8624, 10, -4 }, { 9197, 10, -4 }, { 2441, 10, -4 }, { 15231, 10, -4 }, { 1039, 10, -3 }, { -334, 10, -3 }, { 1496, 10, -4 }, { -20558, 10, -4 }, { -7588, 10, -4 }, { -2297, 10, -4 }, { -7915, 10, -4 }, { 259, 10, -3 }, { 21423, 10, -4 }, { 21386, 10, -4 }, { 9611, 10, -4 }, { 17158, 10, -4 }, { -9487, 10, -4 }, { -2422, 10, -4 }, { -24511, 10, -4 }, { -18651, 10, -4 }, { -28489, 10, -4 }, { -16665, 10, -4 }, { -9929, 10, -4 }, { -951, 10, -4 }, { -17325, 10, -4 } }, z { { -7626, 10, -4 }, { 666, 10, -4 }, { -4276, 10, -4 }, { -5502, 10, -4 }, { 355, 10, -4 }, { 9163, 10, -4 }, { 3617, 10, -4 }, { -275, 10, -3 }, { -7679, 10, -4 }, { 3783, 10, -4 }, { 2534, 10, -4 }, { 7715, 10, -4 }, { -16393, 10, -4 }, { -7766, 10, -4 }, { 6142, 10, -4 }, { 1957, 10, -3 }, { 8878, 10, -4 }, { 10926, 10, -4 }, { -5437, 10, -4 }, { -9623, 10, -4 }, { -17325, 10, -4 }, { -2577, 10, -4 }, { 8747, 10, -4 }, { -46, 10, -3 }, { 14691, 10, -4 }, { 13036, 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 "0001D25400000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 131064, 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 { 20297, 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 { "12251169 10 18411980247849471448", "12382932 28 18342175527214091576", "12932764 1 18259985976739826220", "13024252 1 15791730776651266413", "14144814 61 18409168796532871648", "14325111 11 18407761438977036420", "14965852 173 18411978070470078234", "15669948 3 18272092763418092039", "15775835 57 18411428318597775265", "16945 1 18413109437506155541", "19422 9 18260275156618755994", "200 152 18339065060828336279", "20361792 2 17240758476120958702", "20645464 45 17489306365018734095", "20871998 184 18059861722338105879", "21061003 4 15791740684681993037", "22445834 79 18261671489136279114", "23402539 116 17988348313778541533", "23463225 33 18334012748853231226", "23552423 10 17975699707753032429", "2748010 2 17760650265402444741", "3248919 1 18059856164328301060", "369184 2 17894631461317031385", "75552 356 18343299262420500131" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 23112, 10, -2 }, { 554, 10, -2 }, { 159, 10, -2 }, { 89, 10, -2 }, { 294, 10, -2 }, { 39, 10, -2 }, { -4, 10, -2 }, { 39, 10, -2 }, { -153, 10, -2 }, { -93, 10, -2 }, { 25, 10, -2 }, { -1, 10, -2 }, { -1, 10, -2 }, { -73, 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 { 478081, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1365, 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, 6, 2, 4, 1, 7, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 -0.02", "10 -0.15", "11 0.11", "12 0.18", "2 -0.81", "23 0.15", "3 -0.41", "4 0.45", "7 0.27", "8 -0.04", "9 0.27" } }, { 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 { 2, 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 { "4", "1 2 cation", "1 3 acceptor", "5 1 3 8 10 11 rings", "5 2 4 5 6 7 rings" } } }, count { heavy-atom 12, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }