PC-Compounds ::= { { id { id cid 6858766 }, 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 { br, n, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 4, 5, 5, 6, 6, 6, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16 }, aid2 { 15, 3, 4, 17, 16, 7, 7, 17, 17, 25, 26, 9, 10, 11, 12, 18, 13, 19, 15, 20, 14, 21, 14, 22, 23, 16, 24 }, order { single, single, single, single, double, double, single, double, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single } }, stereo { planar { left 3, ltop -1, lbottom 2, right 16, rtop 15, rbottom 24, parity same, type planar }, planar { left 11, ltop 8, lbottom 20, right 15, rtop 1, rbottom 16, parity same, type planar } }, 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 { { -7543, 10, -4 }, { 32051, 10, -4 }, { 19481, 10, -4 }, { 33524, 10, -4 }, { 53244, 10, -4 }, { 44655, 10, -4 }, { 46688, 10, -4 }, { -28919, 10, -4 }, { -35679, 10, -4 }, { -35839, 10, -4 }, { -14655, 10, -4 }, { -49358, 10, -4 }, { -49519, 10, -4 }, { -56277, 10, -4 }, { -4845, 10, -4 }, { 9177, 10, -4 }, { 43813, 10, -4 }, { -30429, 10, -4 }, { -30715, 10, -4 }, { -12243, 10, -4 }, { -54623, 10, -4 }, { -54908, 10, -4 }, { -66928, 10, -4 }, { 1005, 10, -3 }, { 53612, 10, -4 }, { 36448, 10, -4 } }, y { { -2061, 10, -3 }, { 669, 10, -4 }, { -4899, 10, -4 }, { 13822, 10, -4 }, { 3422, 10, -4 }, { -19192, 10, -4 }, { 15527, 10, -4 }, { 4249, 10, -4 }, { 3299, 10, -4 }, { 2474, 10, -4 }, { 7091, 10, -4 }, { 577, 10, -4 }, { -25, 10, -3 }, { -1198, 10, -4 }, { -2179, 10, -4 }, { 2913, 10, -4 }, { -5714, 10, -4 }, { 4662, 10, -4 }, { 3187, 10, -4 }, { 17686, 10, -4 }, { -162, 10, -4 }, { -1632, 10, -4 }, { -3319, 10, -4 }, { 13929, 10, -4 }, { -23966, 10, -4 }, { -25169, 10, -4 } }, z { { -993, 10, -4 }, { 77, 10, -4 }, { 222, 10, -4 }, { -2, 10, -3 }, { -112, 10, -4 }, { 101, 10, -4 }, { -134, 10, -4 }, { 213, 10, -4 }, { -11953, 10, -4 }, { 12193, 10, -4 }, { 403, 10, -4 }, { -12137, 10, -4 }, { 12008, 10, -4 }, { -158, 10, -4 }, { 13, 10, -4 }, { 252, 10, -4 }, { 25, 10, -4 }, { -21378, 10, -4 }, { 21758, 10, -4 }, { 943, 10, -4 }, { -21609, 10, -4 }, { 21335, 10, -4 }, { -301, 10, -4 }, { 382, 10, -4 }, { 58, 10, -4 }, { 204, 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 "0068A80E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 405388, 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 { "10 15 17895186766841121928", "10912923 1 17704071793655203507", "11128504 68 17703505575200287704", "11287383 113 18040436615628169617", "12107183 9 17125098451155861915", "12236239 1 17917711293058608621", "13533116 47 17917712358247895546", "13675066 3 17749111110023069646", "13760787 5 18343581828461380637", "14123238 8 17632859724148744925", "1420 363 17894917321444665467", "14573314 32 16732981981705923091", "17834072 33 17704068516779876741", "17844677 252 18334861584424885957", "19489759 90 16153705423453103453", "200 152 18342735204877349209", "204376 136 18410013251791901999", "20645477 56 18187921824323676116", "20645477 70 18410575038078334918", "21033648 29 18188473748954240933", "21033650 10 16628872567341168696", "220451 1 17846782914014632551", "2297311 6 16805329864404643629", "23402539 116 17917710184614401801", "23536379 177 16056885714739033246", "23557571 272 16878508917279526911", "23559900 14 18271240625375549320", "34797466 226 16588321474385559999", "3545911 37 18408887360801716780", "42788 4 18409166610510698853", "474229 33 18411701002256647663", "5104073 3 18339075012309935034", "542803 24 17632580456748372641", "69090 78 18412261744216960294", "90127 26 17967535644621762260" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 32591, 10, -2 }, { 1372, 10, -2 }, { 142, 10, -2 }, { 96, 10, -2 }, { 539, 10, -2 }, { 65, 10, -2 }, { 0, 10, 0 }, { -139, 10, -2 }, { 0, 10, 0 }, { 158, 10, -2 }, { 3, 10, -2 }, { -156, 10, -2 }, { -4, 10, -2 }, { -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 { 675432, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1891, 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, 13, 8, 9, 7, 2, 12, 5, 4, 11, 6, 10, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.11", "10 -0.15", "11 -0.18", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.12", "16 0.38", "17 0.27", "18 0.15", "19 0.15", "2 0.77", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.06", "25 0.4", "26 0.4", "3 -0.65", "4 -0.42", "5 -0.34", "6 -0.88", "8 0.03", "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 { 3, 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 { "6", "1 1 hydrophobe", "1 3 acceptor", "1 6 donor", "4 2 5 6 17 cation", "5 2 4 5 7 17 rings", "6 8 9 10 12 13 14 rings" } } }, count { heavy-atom 17, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }