PC-Compounds ::= { { id { id cid 10265873 }, 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, 28, 29, 30 }, element { br, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, 14, 14, 15, 15, 16, 16 }, aid2 { 13, 7, 15, 10, 14, 16, 29, 30, 6, 9, 10, 7, 12, 8, 11, 13, 14, 17, 18, 13, 15, 19, 20, 16, 21, 22, 23, 24, 25, 26, 27, 28 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, 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, 26, 27, 28, 29, 30 }, conformers { { x { { 37992, 10, -4 }, { -8682, 10, -4 }, { 19302, 10, -4 }, { -45887, 10, -4 }, { -776, 10, -4 }, { -8795, 10, -4 }, { -2396, 10, -4 }, { 11355, 10, -4 }, { -4345, 10, -4 }, { 12968, 10, -4 }, { 15143, 10, -4 }, { -23399, 10, -4 }, { 19406, 10, -4 }, { 8433, 10, -4 }, { 1233, 10, -4 }, { -31551, 10, -4 }, { -5657, 10, -4 }, { -13146, 10, -4 }, { 19687, 10, -4 }, { 21674, 10, -4 }, { -25553, 10, -4 }, { -26707, 10, -4 }, { 11061, 10, -4 }, { 73, 10, -2 }, { 363, 10, -4 }, { -1029, 10, -4 }, { -28566, 10, -4 }, { -29526, 10, -4 }, { -47971, 10, -4 }, { -50889, 10, -4 } }, y { { 2594, 10, -4 }, { 23697, 10, -4 }, { -22975, 10, -4 }, { -2938, 10, -4 }, { -11892, 10, -4 }, { -675, 10, -4 }, { 11528, 10, -4 }, { 1261, 10, -3 }, { -26182, 10, -4 }, { -10809, 10, -4 }, { 26917, 10, -4 }, { -1669, 10, -4 }, { 1396, 10, -4 }, { -32456, 10, -4 }, { 33096, 10, -4 }, { -2241, 10, -4 }, { -28695, 10, -4 }, { -29232, 10, -4 }, { 29714, 10, -4 }, { 29806, 10, -4 }, { -10513, 10, -4 }, { 6866, 10, -4 }, { -41656, 10, -4 }, { -34916, 10, -4 }, { 42443, 10, -4 }, { 35271, 10, -4 }, { -10951, 10, -4 }, { 665, 10, -3 }, { -11326, 10, -4 }, { -3901, 10, -4 } }, z { { -3883, 10, -4 }, { 3155, 10, -4 }, { -697, 10, -4 }, { -4405, 10, -4 }, { 2242, 10, -4 }, { 3478, 10, -4 }, { 2161, 10, -4 }, { -37, 10, -4 }, { 3707, 10, -4 }, { 1, 10, -4 }, { -14, 10, -3 }, { 6004, 10, -4 }, { -1071, 10, -4 }, { -1879, 10, -4 }, { -1615, 10, -4 }, { -702, 10, -3 }, { 14281, 10, -4 }, { -2007, 10, -4 }, { 9419, 10, -4 }, { -8412, 10, -4 }, { 12141, 10, -4 }, { 12071, 10, -4 }, { 3445, 10, -4 }, { -12517, 10, -4 }, { 4022, 10, -4 }, { -12133, 10, -4 }, { -12968, 10, -4 }, { -13102, 10, -4 }, { 996, 10, -4 }, { -13232, 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 "009CA51100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 393799, 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 { 40811, 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 18337386170838859103", "10693767 8 18130783443170463383", "10967382 1 18410577301061479962", "11680986 33 18052822739054363232", "116883 192 17764582123758347917", "12423570 1 17181104743038523601", "12730499 353 18261951955776778919", "13140716 1 18194689395670296560", "14790565 3 18266485202799347088", "14911166 2 18338523035744506492", "16945 1 18338528507458923440", "193761 8 17833554496579342112", "20510252 161 18271247119482450920", "20511035 2 17697878425408726908", "20588541 1 18334861635958880702", "20645477 70 18336534006989842871", "21029758 11 18343023324068623280", "21501502 16 18050009887541189770", "221490 88 18192997251808116579", "22289505 5 18263065640554032637", "2334 1 17834684068683196864", "23388829 49 18340208492322260424", "23402539 116 18343013407073136878", "23419403 2 16959793582569131418", "23559900 14 18053683623033001140", "238 59 17758068840287614543", "25 1 18335134328112521623", "257057 1 18050275969276191635", "266924 87 18265894653453997708", "2748010 2 17978521045931100256", "3060560 45 18339353162665317127", "350125 39 17760379077004361011", "5255222 1 17115802565626632833", "589210 1 17833833768179768680", "81228 2 17688867541008593377", "84936 182 18059009626728570665" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 3185, 10, -1 }, { 474, 10, -2 }, { 377, 10, -2 }, { 72, 10, -2 }, { 311, 10, -2 }, { 2, 10, -1 }, { -2, 10, -2 }, { -37, 10, -2 }, { -117, 10, -2 }, { -126, 10, -2 }, { 4, 10, -2 }, { 15, 10, -2 }, { 1, 10, -2 }, { 11, 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 { 682804, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1827, 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, 3, 2, 4 } } } } }, 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 -0.11", "10 0.08", "11 0.14", "12 0.14", "13 0.11", "14 0.28", "15 0.28", "16 0.27", "2 -0.36", "29 0.36", "3 -0.36", "30 0.36", "4 -0.99", "5 -0.14", "6 -0.14", "7 0.08", "8 -0.14", "9 0.14" } }, { 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 { 32, 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 { "8", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "5 2 7 8 11 15 rings", "5 3 5 9 10 14 rings", "6 5 6 7 8 10 13 rings" } } }, count { heavy-atom 16, 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 } } }