PC-Compounds ::= { { id { id cid 2193734 }, 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, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19 }, aid2 { 17, 8, 9, 10, 8, 10, 13, 9, 10, 14, 8, 9, 11, 12, 20, 15, 16, 21, 22, 23, 24, 25, 26, 17, 27, 18, 28, 19, 19, 29, 30 }, order { single, double, double, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, 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, 27, 28, 29, 30 }, conformers { { x { { -47831, 10, -4 }, { 19682, 10, -4 }, { -4232, 10, -4 }, { 42159, 10, -4 }, { 31081, 10, -4 }, { 18941, 10, -4 }, { 7009, 10, -4 }, { 19645, 10, -4 }, { 6431, 10, -4 }, { 315, 10, -2 }, { -45, 10, -2 }, { -17893, 10, -4 }, { 44009, 10, -4 }, { 19005, 10, -4 }, { -25122, 10, -4 }, { -2309, 10, -3 }, { -3783, 10, -3 }, { -35796, 10, -4 }, { -43166, 10, -4 }, { -4619, 10, -4 }, { 48962, 10, -4 }, { 43082, 10, -4 }, { 50218, 10, -4 }, { 9073, 10, -4 }, { 25825, 10, -4 }, { 227, 10, -2 }, { -20931, 10, -4 }, { -1745, 10, -3 }, { -3995, 10, -3 }, { -53053, 10, -4 } }, y { { 7153, 10, -4 }, { -26502, 10, -4 }, { 1388, 10, -3 }, { 14214, 10, -4 }, { -6162, 10, -4 }, { 14287, 10, -4 }, { -6747, 10, -4 }, { -14261, 10, -4 }, { 7985, 10, -4 }, { 7954, 10, -4 }, { -13634, 10, -4 }, { -7831, 10, -4 }, { -12765, 10, -4 }, { 2887, 10, -3 }, { -3837, 10, -4 }, { -6443, 10, -4 }, { 1667, 10, -4 }, { -94, 10, -3 }, { 3113, 10, -4 }, { -24469, 10, -4 }, { -8674, 10, -4 }, { -23596, 10, -4 }, { -10548, 10, -4 }, { 33181, 10, -4 }, { 32983, 10, -4 }, { 31658, 10, -4 }, { -4987, 10, -4 }, { -9563, 10, -4 }, { 189, 10, -4 }, { 7381, 10, -4 } }, z { { -22116, 10, -4 }, { -2796, 10, -4 }, { 332, 10, -3 }, { -679, 10, -4 }, { -182, 10, -3 }, { 912, 10, -4 }, { 233, 10, -4 }, { -1611, 10, -4 }, { 1625, 10, -4 }, { -568, 10, -4 }, { 663, 10, -4 }, { 2421, 10, -4 }, { -3462, 10, -4 }, { 1787, 10, -4 }, { -8724, 10, -4 }, { 15209, 10, -4 }, { -7045, 10, -4 }, { 16888, 10, -4 }, { 5761, 10, -4 }, { -296, 10, -4 }, { -12327, 10, -4 }, { -4548, 10, -4 }, { 5279, 10, -4 }, { 306, 10, -4 }, { -5722, 10, -4 }, { 11706, 10, -4 }, { -18697, 10, -4 }, { 23961, 10, -4 }, { 26859, 10, -4 }, { 7245, 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 "0021794600000001" }, { 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 { 51869, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 30447, 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 18411698794400338270", "11543360 7 15267065895012474280", "11796584 16 16805883983905870154", "12236239 1 17561085796101116915", "12403259 415 18040155111203742933", "12500047 106 17313101943282686107", "12553582 1 18341339881540438998", "12654215 9 18334290964049724764", "12730499 353 18187077331201737431", "13134695 92 18339359673809208028", "13140716 1 18267869569726777010", "13583140 156 18040434404058051427", "13675066 3 18041002876969597776", "13760787 5 18343305855216398454", "15219456 202 18187368748325962387", "15375358 24 18186515505854293471", "15653759 3 17385728023391570419", "16945 1 18412550915922563602", "17349148 13 17489869345216404735", "17357779 13 18336546006152541476", "1813 80 17627813932351286294", "18186145 218 18412833507348119614", "18219364 16 18335142041852549793", "19049666 15 17895474700888995819", "200 152 17989202625285486635", "20645477 70 18412263917491556758", "21033648 29 17968087642862363485", "21639500 275 18342172310463025705", "21728266 224 15625932115337243527", "221357 26 18265598919618576277", "22289505 5 18263913363248810637", "231179 274 18114174250490285109", "23175994 123 18263374615620711519", "23402539 116 17988641844037426727", "23402655 69 18341886386095421045", "23493267 7 17095239203159427641", "23557571 272 17095814243582963287", "23559900 14 17096086870695364186", "23598291 2 17703229507882834591", "25 1 18409449210557792594", "2748010 2 18050859006960312002", "350125 39 17979084008484859842", "4072396 5 18263905714592440826", "474 4 18341897453872688816", "495365 180 18270100435442866209", "5104073 3 18412267271871604138", "602551 16 16371302137206463083", "6049 1 17895204324186847177", "633830 44 17915765221327409412", "7471813 234 17560791126331265201", "77492 1 17489591143221096771", "9971528 1 18131350791755054282", "9981440 41 17123085675099510992" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 36938, 10, -2 }, { 911, 10, -2 }, { 212, 10, -2 }, { 134, 10, -2 }, { 208, 10, -2 }, { 64, 10, -2 }, { 14, 10, -2 }, { 109, 10, -2 }, { 243, 10, -2 }, { -25, 10, -1 }, { 3, 10, -2 }, { 248, 10, -2 }, { 7, 10, -2 }, { 114, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 779888, 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 { 2126, 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, 2 } } } } }, 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 { "24", "1 -0.11", "10 0.69", "11 -0.18", "12 0.03", "13 0.3", "14 0.3", "15 -0.15", "16 -0.15", "17 0.11", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "4 -0.57", "5 -0.42", "6 -0.42", "7 0.03", "8 0.62", "9 0.62" } }, { 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 { 14, 10, -1 } }, { 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 { "6", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "6 12 15 16 17 18 19 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 19, 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 } } }