PC-Compounds ::= { { id { id cid 3075702 }, 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 { cl, o, n, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12 }, aid2 { 13, 8, 9, 5, 7, 19, 11, 13, 6, 8, 14, 7, 15, 16, 17, 18, 20, 21, 10, 11, 12, 22, 23, 13, 24 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 3, top 8, bottom 6, below 14, parity counterclockwise, 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 }, conformers { { x { { -49927, 10, -4 }, { 6452, 10, -4 }, { 39077, 10, -4 }, { -24845, 10, -4 }, { 294, 10, -2 }, { 34752, 10, -4 }, { 47419, 10, -4 }, { 15099, 10, -4 }, { -6829, 10, -4 }, { -15944, 10, -4 }, { -11746, 10, -4 }, { -29504, 10, -4 }, { -33405, 10, -4 }, { 31462, 10, -4 }, { 35939, 10, -4 }, { 29571, 10, -4 }, { 52246, 10, -4 }, { 54987, 10, -4 }, { 35442, 10, -4 }, { 14107, 10, -4 }, { 12493, 10, -4 }, { -12538, 10, -4 }, { -5571, 10, -4 }, { -36692, 10, -4 } }, y { { 583, 10, -3 }, { -6132, 10, -4 }, { 10751, 10, -4 }, { 12059, 10, -4 }, { 577, 10, -4 }, { -8935, 10, -4 }, { -285, 10, -4 }, { 5246, 10, -4 }, { -3819, 10, -4 }, { -14317, 10, -4 }, { 907, 10, -3 }, { -11642, 10, -4 }, { 1597, 10, -4 }, { -2871, 10, -4 }, { -19395, 10, -4 }, { -8447, 10, -4 }, { 1815, 10, -4 }, { -3845, 10, -4 }, { 16857, 10, -4 }, { 10597, 10, -4 }, { 11913, 10, -4 }, { -24586, 10, -4 }, { 17974, 10, -4 }, { -19765, 10, -4 } }, z { { 3159, 10, -4 }, { -321, 10, -3 }, { -439, 10, -4 }, { 1044, 10, -4 }, { -5226, 10, -4 }, { 557, 10, -3 }, { 4915, 10, -4 }, { -3361, 10, -4 }, { -1754, 10, -4 }, { -1503, 10, -4 }, { -454, 10, -4 }, { 19, 10, -4 }, { 1241, 10, -4 }, { -15446, 10, -4 }, { 2639, 10, -4 }, { 15222, 10, -4 }, { 14499, 10, -4 }, { -2171, 10, -4 }, { 6885, 10, -4 }, { 6179, 10, -4 }, { -11681, 10, -4 }, { -2485, 10, -4 }, { -512, 10, -4 }, { 228, 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 "002EEE7600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 419855, 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 { 30446, 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 { "11062470 55 16558751213020829652", "11132069 177 18342181063669581133", "11401426 45 18343580742304101325", "12119455 92 17418372480607250567", "12251169 10 18335421270471765300", "13214271 11 18273496797349897447", "13380535 76 18412829066668823559", "13675066 3 17821450157620887525", "14144814 61 18407759235727313906", "14325111 11 18410575089300963654", "14445660 50 18409169934788888790", "17846911 113 18202003209558261513", "18186145 218 17967529082328316046", "18522853 276 18413671305154471280", "190213 19 17530964691736896042", "19050596 39 18334855047906199682", "200 152 16917063369774516815", "20279233 1 17489594462951157534", "20645477 56 18343304764511054549", "20645477 70 16199880453574954364", "20871999 31 10447932737530199595", "22485316 2 18334855034783946898", "23402539 116 18272080600656239789", "23559900 14 18130794447445705150", "26918003 58 17313105258675405865", "366044 4 18341895182399601855", "42 15 18114181925865946418", "5104073 3 18337390538535737280", "5374978 207 18410853261405775272", "573450 72 18336537274520958378", "69090 78 18272086097882218559", "7364860 26 18199189473377751854", "77779 3 18409730677387621794" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 25357, 10, -2 }, { 98, 10, -1 }, { 126, 10, -2 }, { 7, 10, -1 }, { 262, 10, -2 }, { 15, 10, -2 }, { -2, 10, -2 }, { -129, 10, -2 }, { -171, 10, -2 }, { -47, 10, -2 }, { 0, 10, 0 }, { 18, 10, -2 }, { 2, 10, -2 }, { -31, 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 { 518294, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1487, 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, 48, 43, 4, 47, 8, 40, 11, 45, 14, 3, 10, 37, 49, 33, 31, 5, 46, 25, 18, 13, 12, 24, 29, 19, 32, 41, 15, 9, 16, 27, 6, 44, 30, 35, 20, 38, 2, 21, 26, 7, 42, 34, 17, 36, 28, 23, 22, 39 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.18", "10 -0.15", "11 0.16", "12 -0.15", "13 0.49", "19 0.36", "2 -0.36", "22 0.15", "23 0.15", "24 0.15", "3 -0.78", "4 -0.62", "5 0.21", "7 0.21", "8 0.28", "9 0.08" } }, { 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 { 38, 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 { "6", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 4 acceptor", "4 3 5 6 7 rings", "6 4 9 10 11 12 13 rings" } } }, count { heavy-atom 13, 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 } } }