PC-Compounds ::= { { id { id cid 2551 }, 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 }, element { o, o, n, n, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 3, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9 }, aid2 { 9, 10, 10, 5, 6, 7, 8, 10, 24, 25, 9, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 1493, 10, -3 }, { 27286, 10, -4 }, { -21835, 10, -4 }, { 37466, 10, -4 }, { -9006, 10, -4 }, { -21997, 10, -4 }, { -33823, 10, -4 }, { -22515, 10, -4 }, { 2909, 10, -4 }, { 26585, 10, -4 }, { -9093, 10, -4 }, { -8929, 10, -4 }, { -19521, 10, -4 }, { -32098, 10, -4 }, { -15029, 10, -4 }, { -33504, 10, -4 }, { -42969, 10, -4 }, { -33181, 10, -4 }, { -20675, 10, -4 }, { -15268, 10, -4 }, { -32564, 10, -4 }, { 3095, 10, -4 }, { 3152, 10, -4 }, { 36371, 10, -4 }, { 46934, 10, -4 } }, y { { -6497, 10, -4 }, { 12927, 10, -4 }, { -102, 10, -4 }, { -769, 10, -3 }, { -8284, 10, -4 }, { 863, 10, -3 }, { -9475, 10, -4 }, { 8721, 10, -4 }, { 1088, 10, -4 }, { 682, 10, -4 }, { -14569, 10, -4 }, { -14907, 10, -4 }, { 2445, 10, -4 }, { 1271, 10, -3 }, { 16973, 10, -4 }, { -15686, 10, -4 }, { -3473, 10, -4 }, { -15691, 10, -4 }, { 2535, 10, -4 }, { 16863, 10, -4 }, { 13043, 10, -4 }, { 739, 10, -3 }, { 7412, 10, -4 }, { -17776, 10, -4 }, { -4049, 10, -4 } }, z { { 84, 10, -4 }, { -26, 10, -4 }, { -25, 10, -4 }, { -91, 10, -4 }, { 272, 10, -4 }, { -1249, 10, -3 }, { -24, 10, -3 }, { 12357, 10, -4 }, { 172, 10, -4 }, { -13, 10, -4 }, { 9258, 10, -4 }, { -847, 10, -3 }, { -21167, 10, -4 }, { -13607, 10, -4 }, { -11376, 10, -4 }, { 8761, 10, -4 }, { -406, 10, -4 }, { -922, 10, -3 }, { 21191, 10, -4 }, { 11614, 10, -4 }, { 12867, 10, -4 }, { -8757, 10, -4 }, { 9092, 10, -4 }, { -76, 10, -4 }, { -167, 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 "000009F700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 282438, 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 { 15223, 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 { "10857977 72 16515692164423793149", "11062470 55 8502658103529499395", "12162725 195 18202005429945635832", "12932764 1 18040434369481547666", "14325111 11 18410856572651363466", "14390081 3 17967807241178759093", "15310529 11 17060345093492287191", "190213 19 18131912650280464618", "21028194 46 18334858324634093030", "3248919 1 18060417997637730478", "369184 2 18187081754463891419", "5084963 1 18334857242386542049" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 18409, 10, -2 }, { 619, 10, -2 }, { 114, 10, -2 }, { 92, 10, -2 }, { 349, 10, -2 }, { 1, 10, -1 }, { -1, 10, -2 }, { -54, 10, -2 }, { -2, 10, -2 }, { -14, 10, -2 }, { 0, 10, 0 }, { -77, 10, -2 }, { 3, 10, -1 }, { -1, 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 { 337275, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1194, 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, 9, 11, 5, 7, 10, 8, 6, 4, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "12", "1 -0.43", "10 0.78", "2 -0.57", "24 0.37", "25 0.37", "3 -1.01", "4 -0.8", "5 0.5", "6 0.5", "7 0.5", "8 0.5", "9 0.28" } }, { 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 { "3", "1 2 acceptor", "1 3 cation", "1 4 donor" } } }, count { heavy-atom 10, 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 } } }