PC-Compounds ::= { { id { id cid 90239 }, 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 }, element { o, o, o, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 10, 11, 12, 12, 13, 13, 14, 14, 14 }, aid2 { 7, 13, 8, 13, 10, 14, 12, 23, 24, 6, 9, 11, 12, 15, 16, 8, 9, 10, 17, 11, 18, 19, 20, 21, 22, 25, 26, 27 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, 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, 26, 27 }, conformers { { x { { 16343, 10, -4 }, { 2811, 10, -3 }, { 14819, 10, -4 }, { -4939, 10, -3 }, { -12548, 10, -4 }, { -27339, 10, -4 }, { 801, 10, -3 }, { 14729, 10, -4 }, { -5652, 10, -4 }, { 8156, 10, -4 }, { -5683, 10, -4 }, { -3495, 10, -3 }, { 29061, 10, -4 }, { 16334, 10, -4 }, { -30235, 10, -4 }, { -30254, 10, -4 }, { -10802, 10, -4 }, { -11159, 10, -4 }, { -32356, 10, -4 }, { -32122, 10, -4 }, { 33372, 10, -4 }, { 35763, 10, -4 }, { -51911, 10, -4 }, { -52143, 10, -4 }, { 21878, 10, -4 }, { 6541, 10, -4 }, { 2198, 10, -3 } }, y { { -23349, 10, -4 }, { -235, 10, -3 }, { 22767, 10, -4 }, { -383, 10, -4 }, { -1784, 10, -4 }, { -2077, 10, -4 }, { -1289, 10, -3 }, { -899, 10, -4 }, { -13666, 10, -4 }, { 10975, 10, -4 }, { 10468, 10, -4 }, { -336, 10, -4 }, { -16598, 10, -4 }, { 30122, 10, -4 }, { -11531, 10, -4 }, { 5797, 10, -4 }, { -23195, 10, -4 }, { 19663, 10, -4 }, { -8376, 10, -4 }, { 9092, 10, -4 }, { -18452, 10, -4 }, { -20783, 10, -4 }, { 7052, 10, -4 }, { -9092, 10, -4 }, { 39283, 10, -4 }, { 32832, 10, -4 }, { 24278, 10, -4 } }, z { { -2358, 10, -4 }, { -1167, 10, -4 }, { 4001, 10, -4 }, { -4695, 10, -4 }, { 4463, 10, -4 }, { 643, 10, -3 }, { 177, 10, -4 }, { 856, 10, -4 }, { 1939, 10, -4 }, { 3336, 10, -4 }, { 5158, 10, -4 }, { -6785, 10, -4 }, { -3195, 10, -4 }, { -8158, 10, -4 }, { 11209, 10, -4 }, { 13509, 10, -4 }, { 1353, 10, -4 }, { 7114, 10, -4 }, { -13768, 10, -4 }, { -11607, 10, -4 }, { -13101, 10, -4 }, { 44, 10, -2 }, { 1809, 10, -4 }, { -167, 10, -4 }, { -5947, 10, -4 }, { -12229, 10, -4 }, { -15491, 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 "0001607F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 383156, 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 { 35678, 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 { "1 1 18267024045005617420", "11471102 20 18410854356611775551", "12138202 78 18335420179450189597", "13380535 76 18193271016816825592", "13380536 305 18409450322927896462", "14251717 144 18413668015367596143", "14648413 74 18262242247339971707", "14911166 2 18410299103044797382", "14993402 34 18272938197697485814", "15219456 202 18189339129387837187", "15477762 27 18342172250439212527", "16945 1 18411149038412507026", "17134986 127 17974575998074178908", "18186145 218 18187074045503990741", "193761 8 17979641452664883858", "20201158 50 18409168788069881971", "20473742 2 18334007328298341076", "20606313 2 18409727348455690535", "20645477 70 18412541037951638919", "20671657 53 18340488842202155927", "20708731 107 18411981385984377221", "21524375 3 17756982681186055896", "21639500 275 18339635750186289213", "221490 88 18337957917060038459", "2334 1 17907865350535297698", "23402539 116 18198055872615373558", "23402655 69 18341324505910557701", "241688 4 18050577239862437658", "25 1 18336265759636690957", "2748010 2 18124035633109918930", "3060560 45 18341607101357203407", "3071541 12 18339369655139552680", "3071541 158 18334579031516645116", "3071541 37 18337394957988817556", "58734987 36 18409445847614262991", "7364860 26 18342738554566900248", "81228 2 17833843672400863800", "84936 182 18059292200974296513" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 26552, 10, -2 }, { 556, 10, -2 }, { 256, 10, -2 }, { 79, 10, -2 }, { 738, 10, -2 }, { 147, 10, -2 }, { 2, 10, -2 }, { -81, 10, -2 }, { 137, 10, -2 }, { -283, 10, -2 }, { 46, 10, -2 }, { 2, 10, -1 }, { 16, 10, -2 }, { 2, 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 { 563552, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1498, 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, 8, 10, 6, 9, 7, 5, 3, 4, 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 { "18", "1 -0.36", "10 0.08", "11 -0.15", "12 0.27", "13 0.56", "14 0.28", "17 0.15", "18 0.15", "2 -0.36", "23 0.36", "24 0.36", "3 -0.36", "4 -0.99", "5 -0.14", "6 0.14", "7 0.08", "8 0.08", "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 { 36, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "5 1 2 7 8 13 rings", "6 5 7 8 9 10 11 rings" } } }, count { heavy-atom 14, 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 } } }