PC-Compound ::= { id { id cid 4090068 }, 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 }, element { s, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 11, 11, 11, 12, 12, 12 }, aid2 { 9, 12, 4, 9, 11, 4, 5, 6, 7, 8, 13, 14, 15, 16, 17, 18, 19, 20, 21, 10, 22, 10, 23, 24, 25, 26, 27, 28, 29 }, order { single, single, single, single, 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 } }, 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 }, conformers { { x { { 3038, 10, -3 }, { 3378, 10, -4 }, { -20821, 10, -4 }, { -5832, 10, -4 }, { -29379, 10, -4 }, { -24993, 10, -4 }, { -24211, 10, -4 }, { -517, 10, -4 }, { 15589, 10, -4 }, { 13464, 10, -4 }, { 985, 10, -4 }, { 41958, 10, -4 }, { -40078, 10, -4 }, { -27923, 10, -4 }, { -26974, 10, -4 }, { -20274, 10, -4 }, { -35844, 10, -4 }, { -22957, 10, -4 }, { -23545, 10, -4 }, { -34602, 10, -4 }, { -17859, 10, -4 }, { -5469, 10, -4 }, { 21023, 10, -4 }, { -3263, 10, -4 }, { -486, 10, -3 }, { 10395, 10, -4 }, { 4338, 10, -3 }, { 38357, 10, -4 }, { 51641, 10, -4 } }, y { { -8621, 10, -4 }, { -575, 10, -3 }, { 214, 10, -4 }, { 3901, 10, -4 }, { 13066, 10, -4 }, { -8536, 10, -4 }, { -7723, 10, -4 }, { 16111, 10, -4 }, { 387, 10, -4 }, { 13993, 10, -4 }, { -20038, 10, -4 }, { 2996, 10, -4 }, { 10729, 10, -4 }, { 1901, 10, -3 }, { 19387, 10, -4 }, { -5159, 10, -4 }, { -7921, 10, -4 }, { -19186, 10, -4 }, { -18568, 10, -4 }, { -5945, 10, -4 }, { -4685, 10, -4 }, { 25712, 10, -4 }, { 21685, 10, -4 }, { -23402, 10, -4 }, { -22644, 10, -4 }, { -25438, 10, -4 }, { 11827, 10, -4 }, { 603, 10, -3 }, { -1934, 10, -4 } }, z { { 2565, 10, -4 }, { 776, 10, -4 }, { -698, 10, -4 }, { 436, 10, -4 }, { -899, 10, -4 }, { 11322, 10, -4 }, { -13508, 10, -4 }, { 1165, 10, -4 }, { 1802, 10, -4 }, { 2063, 10, -4 }, { 181, 10, -4 }, { -5207, 10, -4 }, { -1471, 10, -4 }, { 8199, 10, -4 }, { -953, 10, -3 }, { 20621, 10, -4 }, { 1286, 10, -3 }, { 10067, 10, -4 }, { -12376, 10, -4 }, { -16562, 10, -4 }, { -21906, 10, -4 }, { 1119, 10, -4 }, { 286, 10, -3 }, { 9628, 10, -4 }, { -8561, 10, -4 }, { -1056, 10, -4 }, { 1079, 10, -4 }, { -15076, 10, -4 }, { -6426, 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 "003E68D400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 377423, 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 { "11132069 177 18130498661521847930", "11206711 2 18337100194467663500", "12032990 46 18410582790182769026", "12932764 1 18059852883036570808", "13024252 1 11963391847381596709", "14128692 85 18130780209038235996", "14325111 11 18409167697237580104", "14993402 34 18413384354331575334", "16945 1 18266454506545827896", "17844478 74 17968668214802427441", "18186145 218 17561363993759259608", "193761 8 17762337315956221962", "20281407 28 18060416889799795210", "20645476 183 17895492400607783630", "23402539 116 18342168948099608750", "23402655 69 18196075669912891725", "23463225 33 18263640654796287810", "23552423 10 18336260249167191932", "23559900 14 18343582928959348118", "25 1 18117264879403581221", "2748010 2 18337664325531874477", "5084963 1 17988635363184919691", "528886 8 18410006602886797593" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 24582, 10, -2 }, { 55, 10, -1 }, { 17, 10, -1 }, { 92, 10, -2 }, { 356, 10, -2 }, { 8, 10, -2 }, { 9, 10, -2 }, { -5, 10, -2 }, { 64, 10, -2 }, { -22, 10, -2 }, { -7, 10, -2 }, { -5, 10, -1 }, { 21, 10, -2 }, { -8, 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 { 484997, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1532, 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 "2010.05.05" }, value ivec { 1, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "11", "1 -0.29", "10 -0.15", "11 0.26", "12 0.23", "2 0.05", "22 0.15", "23 0.15", "3 0.18", "4 -0.33", "8 -0.15", "9 -0.1" } }, { 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 "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "4", "1 12 hydrophobe", "1 2 cation", "4 3 5 6 7 hydrophobe", "5 2 4 8 9 10 rings" } } }, count { heavy-atom 12, 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 1 } }