PC-Compounds ::= { { id { id cid 51407477 }, 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, 31, 32, 33, 34 }, element { o, o, o, o, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 18, 20 }, aid2 { 11, 14, 12, 27, 13, 28, 15, 29, 11, 16, 17, 17, 18, 16, 20, 17, 30, 31, 19, 20, 19, 33, 34, 12, 21, 13, 22, 14, 23, 15, 24, 25, 26, 18, 19, 32 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single } }, stereo { tetrahedral { center 11, above 1, top 5, bottom 12, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 11, bottom 13, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 3, top 12, bottom 14, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 15, bottom 13, below 24, parity counterclockwise, type tetrahedral } }, 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, 31, 32, 33, 34 }, conformers { { x { { 15992, 10, -4 }, { 19448, 10, -4 }, { 39907, 10, -4 }, { 30679, 10, -4 }, { -3873, 10, -4 }, { -24737, 10, -4 }, { -8377, 10, -4 }, { -639, 10, -3 }, { -32359, 10, -4 }, { -48697, 10, -4 }, { 1122, 10, -3 }, { 1756, 10, -3 }, { 30594, 10, -4 }, { 25891, 10, -4 }, { 36625, 10, -4 }, { -12021, 10, -4 }, { -11971, 10, -4 }, { -24913, 10, -4 }, { -35305, 10, -4 }, { -19272, 10, -4 }, { 14312, 10, -4 }, { 11435, 10, -4 }, { 35128, 10, -4 }, { 20585, 10, -4 }, { 4443, 10, -3 }, { 41133, 10, -4 }, { 10676, 10, -4 }, { 48344, 10, -4 }, { 37765, 10, -4 }, { -12186, 10, -4 }, { 3603, 10, -4 }, { -17281, 10, -4 }, { -50923, 10, -4 }, { -5607, 10, -3 } }, y { { -5556, 10, -4 }, { 24523, 10, -4 }, { 10053, 10, -4 }, { -29319, 10, -4 }, { 7882, 10, -4 }, { 1555, 10, -3 }, { -14988, 10, -4 }, { 30338, 10, -4 }, { -19123, 10, -4 }, { -2234, 10, -4 }, { 7546, 10, -4 }, { 10642, 10, -4 }, { 2931, 10, -4 }, { -9798, 10, -4 }, { -17815, 10, -4 }, { -2574, 10, -4 }, { 1854, 10, -3 }, { 2384, 10, -4 }, { -6413, 10, -4 }, { -22569, 10, -4 }, { 14466, 10, -4 }, { 6769, 10, -4 }, { 121, 10, -3 }, { -16239, 10, -4 }, { -20993, 10, -4 }, { -12072, 10, -4 }, { 28714, 10, -4 }, { 5232, 10, -4 }, { -34275, 10, -4 }, { 38365, 10, -4 }, { 31994, 10, -4 }, { -32815, 10, -4 }, { 7245, 10, -4 }, { -8815, 10, -4 } }, z { { -7365, 10, -4 }, { 11821, 10, -4 }, { 11, 10, -2 }, { -10661, 10, -4 }, { -3291, 10, -4 }, { -4984, 10, -4 }, { 3542, 10, -4 }, { -9811, 10, -4 }, { 5393, 10, -4 }, { 871, 10, -4 }, { -3597, 10, -4 }, { 9945, 10, -4 }, { 918, 10, -3 }, { 2251, 10, -4 }, { -487, 10, -3 }, { -4, 10, -4 }, { -62, 10, -2 }, { -1116, 10, -4 }, { 1742, 10, -4 }, { 6057, 10, -4 }, { -11493, 10, -4 }, { 18183, 10, -4 }, { 18984, 10, -4 }, { 9379, 10, -4 }, { 2109, 10, -4 }, { -13026, 10, -4 }, { 11734, 10, -4 }, { 1425, 10, -4 }, { -15108, 10, -4 }, { -12057, 10, -4 }, { -10265, 10, -4 }, { 9011, 10, -4 }, { -1851, 10, -4 }, { 2998, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "03106A7500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 507289, 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 { 76273, 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 { "10366900 7 18271238438635789416", "10618630 7 18260547835507751591", "10967382 1 18335700580558098811", "12403259 226 18339638928198357079", "12553582 1 18118130388111936743", "12633257 1 18340759429331172928", "13140716 1 18192985148104356530", "13533116 47 18131072636798996435", "13544592 145 18410856517128018575", "14022347 108 17822013103490364433", "14178342 30 17979065321308995435", "14223421 5 18411694417834055376", "14252887 29 18336834190073773387", "14866123 147 16975906753580928218", "15219456 202 18342171150869257036", "16752209 62 17822283536232666445", "16945 1 18201426034457040388", "17804303 29 18337957779156322151", "19049666 15 18269266872758955552", "19141452 34 18342740741317326423", "19591789 44 16396917064435381864", "19784866 170 18266456697179816888", "20510252 161 18338231574958679329", "20645477 70 18343295959765216743", "20905425 154 18048315535633348967", "22721475 48 18410856568403895056", "22802520 49 18411415098751475306", "23184049 29 18335694997353880186", "23388829 49 17404289093833541287", "23402539 116 18338220648772452687", "23526113 38 17983836926953684328", "23557571 272 18260544511440740308", "23559900 14 18409446964785691212", "2748010 2 18335131008044669069", "31174 14 18272645774901787600", "3286 77 17917990559994815937", "474 4 14906753783217846498", "598444 67 18193840344844108631", "69090 78 18271518775863242247", "7364860 26 17902798796754906301", "81228 2 18259989258079223897", "8809292 202 18195529194915395030", "9709674 26 18410572890030184478" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35823, 10, -2 }, { 707, 10, -2 }, { 288, 10, -2 }, { 95, 10, -2 }, { 105, 10, -2 }, { 13, 10, -2 }, { -5, 10, -2 }, { -275, 10, -2 }, { -31, 10, -2 }, { -63, 10, -2 }, { 42, 10, -2 }, { -47, 10, -2 }, { 12, 10, -2 }, { 158, 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 { 779793, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1911, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 10, 9, 7, 6, 3, 12, 13, 14, 11, 2, 8, 4, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.56", "10 -0.9", "11 0.54", "12 0.28", "13 0.28", "14 0.28", "15 0.28", "16 0.11", "17 0.27", "18 0.23", "19 0.41", "2 -0.68", "20 0.47", "27 0.4", "28 0.4", "29 0.4", "3 -0.68", "30 0.4", "31 0.4", "32 0.15", "33 0.4", "34 0.4", "4 -0.68", "5 0.05", "6 -0.57", "7 -0.57", "8 -0.88", "9 -0.62" } }, { 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 { 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 { "15", "1 1 acceptor", "1 10 cation", "1 10 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 8 donor", "3 7 9 20 cation", "4 5 6 8 17 cation", "5 1 11 12 13 14 rings", "5 5 6 16 17 18 rings", "6 7 9 16 18 19 20 rings" } } }, count { heavy-atom 20, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }