PC-Compounds ::= { { id { id cid 69527074 }, 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 { cl, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 17, 17 }, aid2 { 8, 5, 13, 16, 5, 8, 9, 6, 7, 16, 10, 15, 11, 12, 18, 13, 19, 14, 20, 14, 21, 22, 23, 17, 24, 25, 26 }, order { single, double, single, triple, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { -12645, 10, -4 }, { 3083, 10, -4 }, { 4972, 10, -4 }, { -13344, 10, -4 }, { 763, 10, -4 }, { 10742, 10, -4 }, { 23952, 10, -4 }, { -20311, 10, -4 }, { -19937, 10, -4 }, { 2674, 10, -3 }, { -33872, 10, -4 }, { -33499, 10, -4 }, { 16046, 10, -4 }, { -40467, 10, -4 }, { 35193, 10, -4 }, { 7553, 10, -4 }, { 45031, 10, -4 }, { -14674, 10, -4 }, { 3689, 10, -3 }, { -39454, 10, -4 }, { -38634, 10, -4 }, { 17682, 10, -4 }, { -51026, 10, -4 }, { 35327, 10, -4 }, { 52889, 10, -4 }, { 45372, 10, -4 } }, y { { 2967, 10, -4 }, { 19652, 10, -4 }, { -2858, 10, -3 }, { 2954, 10, -4 }, { 6333, 10, -4 }, { -3279, 10, -4 }, { 1056, 10, -4 }, { 1218, 10, -4 }, { 1437, 10, -4 }, { 14679, 10, -4 }, { -2036, 10, -4 }, { -1817, 10, -4 }, { 23487, 10, -4 }, { -3554, 10, -4 }, { -8241, 10, -4 }, { -17265, 10, -4 }, { -901, 10, -3 }, { 2754, 10, -4 }, { 1852, 10, -3 }, { -3427, 10, -4 }, { -2999, 10, -4 }, { 34214, 10, -4 }, { -6089, 10, -4 }, { -15298, 10, -4 }, { -16415, 10, -4 }, { -2378, 10, -4 } }, z { { -25566, 10, -4 }, { 2025, 10, -4 }, { 2106, 10, -4 }, { 1796, 10, -4 }, { 2004, 10, -4 }, { 2169, 10, -4 }, { 2366, 10, -4 }, { -10162, 10, -4 }, { 13993, 10, -4 }, { 2391, 10, -4 }, { -9923, 10, -4 }, { 14233, 10, -4 }, { 2218, 10, -4 }, { 2275, 10, -4 }, { 255, 10, -3 }, { 2134, 10, -4 }, { -6608, 10, -4 }, { 23419, 10, -4 }, { 2586, 10, -4 }, { -19147, 10, -4 }, { 2373, 10, -3 }, { 224, 10, -3 }, { 2464, 10, -4 }, { 10827, 10, -4 }, { -5579, 10, -4 }, { -15185, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0424E62200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 522722, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 25372, 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 { "11471102 20 18410007753911834377", "12236239 1 17704354377118552905", "12596599 1 18060423538077237319", "13140716 1 18339076120480075370", "13538477 17 17274532256548797997", "13862211 1 18411135797672405306", "15209289 33 18201444657656899058", "15219456 202 17968090962682010233", "15309172 13 18336546126559097769", "15848702 151 17774732952313100182", "16945 1 18410008827584885339", "1813 80 18058745619452002172", "18175812 5 17821729472308156567", "18186145 218 18412541041655502504", "19422 9 17775283910712289831", "200 152 18273207600058827121", "20028762 73 18129946805227470231", "20344682 1 17676207970195399639", "20645477 70 18410565206391285663", "21061003 4 18408608041323770689", "22094290 60 16732703826627928724", "22112679 90 17274816986868307601", "23402539 116 18271242708571896294", "23419403 2 16592859236573582848", "23493267 7 17095518444468294744", "23557571 272 16877947105418559735", "23559900 14 16298656197310966378", "23598291 2 17989205970912386941", "23728640 28 15670124434016533099", "2748010 2 18192435384027743778", "3286 77 18335142028820039153", "34934 24 18053387599841035000", "474 4 17485067928209697456", "77492 1 17704072936391038129", "81228 2 16390680647331115394", "8272917 22 18342462496187281067" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34176, 10, -2 }, { 668, 10, -2 }, { 195, 10, -2 }, { 146, 10, -2 }, { 92, 10, -2 }, { 18, 10, -2 }, { 85, 10, -2 }, { 135, 10, -2 }, { -6, 10, -2 }, { 159, 10, -2 }, { -24, 10, -2 }, { -136, 10, -2 }, { -9, 10, -2 }, { 29, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 734077, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1864, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 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 { "25", "1 -0.18", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.16", "14 -0.15", "15 -0.18", "16 0.48", "17 -0.3", "18 0.15", "19 0.15", "2 -0.62", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "3 -0.56", "5 0.31", "6 0.07", "7 0.03", "8 0.18", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 2, 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 { "5", "1 17 hydrophobe", "1 2 acceptor", "1 3 acceptor", "6 2 5 6 7 10 13 rings", "6 4 8 9 11 12 14 rings" } } }, count { heavy-atom 17, 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 } } }