PC-Compounds ::= { { id { id cid 70699684 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { cl, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 13, 13, 14 }, aid2 { 12, 9, 14, 15, 5, 6, 7, 8, 9, 10, 16, 11, 17, 13, 18, 15, 12, 19, 12, 20, 14, 21, 22 }, order { single, single, double, triple, single, double, single, single, double, single, single, double, single, double, single, single, double, 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 }, conformers { { x { { -49823, 10, -4 }, { 31388, 10, -4 }, { 8751, 10, -4 }, { -4828, 10, -4 }, { 96, 10, -2 }, { -11783, 10, -4 }, { -11788, 10, -4 }, { 1556, 10, -3 }, { 17883, 10, -4 }, { -25695, 10, -4 }, { -25701, 10, -4 }, { -32654, 10, -4 }, { 29425, 10, -4 }, { 36821, 10, -4 }, { 12842, 10, -4 }, { -6512, 10, -4 }, { -6522, 10, -4 }, { 9563, 10, -4 }, { -30982, 10, -4 }, { -30992, 10, -4 }, { 34289, 10, -4 }, { 47668, 10, -4 } }, y { { -385, 10, -4 }, { 5818, 10, -4 }, { 30686, 10, -4 }, { -361, 10, -3 }, { -466, 10, -3 }, { -3104, 10, -4 }, { -3117, 10, -4 }, { -17223, 10, -4 }, { 6447, 10, -4 }, { -2105, 10, -4 }, { -2119, 10, -4 }, { -1613, 10, -4 }, { -18279, 10, -4 }, { -6562, 10, -4 }, { 19826, 10, -4 }, { -3477, 10, -4 }, { -3501, 10, -4 }, { -26292, 10, -4 }, { -172, 10, -3 }, { -1745, 10, -4 }, { -27966, 10, -4 }, { -6842, 10, -4 } }, z { { 9, 10, -4 }, { 2, 10, -4 }, { -5, 10, -4 }, { -5, 10, -4 }, { -2, 10, -4 }, { 12077, 10, -4 }, { -12082, 10, -4 }, { 2, 10, -4 }, { -1, 10, -4 }, { 1208, 10, -3 }, { -12081, 10, -4 }, { 1, 10, -4 }, { 5, 10, -4 }, { 4, 10, -4 }, { -3, 10, -4 }, { 21582, 10, -4 }, { -21589, 10, -4 }, { 1, 10, -4 }, { 2157, 10, -3 }, { -21568, 10, -4 }, { 7, 10, -4 }, { 7, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0436CAA400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 407319, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 20298, 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 { "10219947 1 18413109446418051206", "104564 63 18197225754363703332", "11031198 65 18261679258890100350", "11471102 20 18408885148181370374", "12236239 1 17703790314357365986", "13134695 92 18409724054274011364", "13538477 17 17418087767315181191", "13581323 91 16415196754463846943", "14115302 16 17417807383391948023", "14993402 34 18202569470836659150", "15219456 202 17968099762779667491", "15375462 478 17988646263843630505", "16945 1 18410575123565704420", "17357990 137 17487647249328070825", "1813 80 17986408706516286030", "18186145 218 17822282492761393759", "18785283 64 17971199359062860172", "19049666 15 17822843170070473541", "200 152 18272084994302450587", "20201158 50 18113901537384307338", "20279233 1 17748830704377535154", "20606313 2 18409448093913670954", "20645476 183 17917428791405568183", "20645477 70 18337389340266949263", "21639500 275 18266732657117689709", "22289505 5 18335128748960820277", "2255824 54 18341612680561470356", "22892500 29 18334575771799822293", "23175994 123 18260835856278209638", "25 1 18263362645694615692", "2748010 2 18267292137201746596", "3060560 45 18202568375736206022", "3286 77 18260830418965774415", "350125 39 17616260620796093888", "474 4 18056470879870024272", "69090 78 18186518821975780219", "6992083 37 18060420187907501791", "74978 22 18341614879363361655", "77492 1 17703791422443058631", "81228 2 17975417910806800792", "8272917 22 18271252608202767583", "84936 182 17700125788157809753" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 3006, 10, -1 }, { 693, 10, -2 }, { 191, 10, -2 }, { 101, 10, -2 }, { 471, 10, -2 }, { 153, 10, -2 }, { 0, 10, 0 }, { -146, 10, -2 }, { 0, 10, 0 }, { -196, 10, -2 }, { 0, 10, 0 }, { 74, 10, -2 }, { -11, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 646079, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1643, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "20", "1 -0.18", "10 -0.15", "11 -0.15", "12 0.18", "13 -0.15", "14 0.16", "15 0.48", "16 0.15", "17 0.15", "18 0.15", "19 0.15", "2 -0.62", "20 0.15", "21 0.15", "22 0.15", "3 -0.56", "6 -0.15", "7 -0.15", "8 -0.15", "9 0.38" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "4", "1 2 acceptor", "1 3 acceptor", "6 2 5 8 9 13 14 rings", "6 4 6 7 10 11 12 rings" } } }, count { heavy-atom 15, 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 } } }