PC-Compounds ::= { { id { id cid 59213047 }, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, element { cl, o, o, o, n, n, n, c, c, c, c, c, c, c, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 10, 11, 11, 12, 13, 13, 14, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 20, 21, 21, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 22, 14, 24, 15, 25, 19, 26, 9, 17, 18, 9, 12, 10, 12, 9, 10, 11, 13, 14, 27, 16, 15, 28, 15, 19, 20, 29, 30, 31, 32, 33, 34, 21, 22, 35, 23, 36, 23, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, 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, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, conformers { { x { { 53143, 10, -4 }, { -50546, 10, -4 }, { -40145, 10, -4 }, { 2852, 10, -3 }, { -10057, 10, -4 }, { 7987, 10, -4 }, { 4127, 10, -4 }, { -14545, 10, -4 }, { -5363, 10, -4 }, { -9155, 10, -4 }, { -28449, 10, -4 }, { 11975, 10, -4 }, { -18033, 10, -4 }, { -3709, 10, -3 }, { -31873, 10, -4 }, { 26185, 10, -4 }, { -12172, 10, -4 }, { -12688, 10, -4 }, { 34032, 10, -4 }, { 32095, 10, -4 }, { 4779, 10, -3 }, { 45851, 10, -4 }, { 537, 10, -2 }, { -55046, 10, -4 }, { -4432, 10, -3 }, { 24076, 10, -4 }, { -32122, 10, -4 }, { -14126, 10, -4 }, { -18482, 10, -4 }, { -17106, 10, -4 }, { -2585, 10, -4 }, { -14715, 10, -4 }, { -4045, 10, -4 }, { -21352, 10, -4 }, { 26027, 10, -4 }, { 5397, 10, -3 }, { 6443, 10, -3 }, { -65992, 10, -4 }, { -51853, 10, -4 }, { -5215, 10, -3 }, { -50905, 10, -4 }, { -49872, 10, -4 }, { -35681, 10, -4 }, { 16482, 10, -4 }, { 3252, 10, -3 }, { 19639, 10, -4 } }, y { { -22783, 10, -4 }, { -2337, 10, -4 }, { -27866, 10, -4 }, { 12579, 10, -4 }, { 28132, 10, -4 }, { 13206, 10, -4 }, { -1039, 10, -3 }, { 4489, 10, -4 }, { 14884, 10, -4 }, { -836, 10, -3 }, { 6493, 10, -4 }, { 501, 10, -4 }, { -1902, 10, -3 }, { -434, 10, -3 }, { -17109, 10, -4 }, { -1753, 10, -4 }, { 33339, 10, -4 }, { 36546, 10, -4 }, { 4347, 10, -4 }, { -10135, 10, -4 }, { 2065, 10, -4 }, { -12419, 10, -4 }, { -632, 10, -3 }, { 11079, 10, -4 }, { -31348, 10, -4 }, { 652, 10, -3 }, { 16585, 10, -4 }, { -29093, 10, -4 }, { 42289, 10, -4 }, { 25958, 10, -4 }, { 35996, 10, -4 }, { 46904, 10, -4 }, { 367, 10, -2 }, { 329, 10, -2 }, { -14891, 10, -4 }, { 6786, 10, -4 }, { -8009, 10, -4 }, { 10804, 10, -4 }, { 15133, 10, -4 }, { 17491, 10, -4 }, { -40051, 10, -4 }, { -23107, 10, -4 }, { -33968, 10, -4 }, { -1106, 10, -4 }, { 2087, 10, -4 }, { 14295, 10, -4 } }, z { { -21665, 10, -4 }, { -2144, 10, -4 }, { 1332, 10, -4 }, { 18259, 10, -4 }, { -5411, 10, -4 }, { -3146, 10, -4 }, { -143, 10, -4 }, { -2406, 10, -4 }, { -3599, 10, -4 }, { -64, 10, -3 }, { -2911, 10, -4 }, { -1424, 10, -4 }, { 592, 10, -4 }, { -1652, 10, -4 }, { 101, 10, -4 }, { -897, 10, -4 }, { -18735, 10, -4 }, { 605, 10, -3 }, { 8891, 10, -4 }, { -10351, 10, -4 }, { 9222, 10, -4 }, { -10018, 10, -4 }, { -231, 10, -4 }, { -397, 10, -3 }, { 14517, 10, -4 }, { 30378, 10, -4 }, { -4324, 10, -4 }, { 1959, 10, -4 }, { -18644, 10, -4 }, { -25154, 10, -4 }, { -23308, 10, -4 }, { 3126, 10, -4 }, { 12782, 10, -4 }, { 11663, 10, -4 }, { -18035, 10, -4 }, { 16812, 10, -4 }, { 152, 10, -4 }, { -4114, 10, -4 }, { -13633, 10, -4 }, { 4426, 10, -4 }, { 1384, 10, -3 }, { 19107, 10, -4 }, { 20707, 10, -4 }, { 2839, 10, -3 }, { 3575, 10, -3 }, { 36658, 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 "038784F700000002" }, { 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 { 1315978, 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 { 40773, 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 { "10165383 225 17691703189955550588", "10319926 262 18194942103657808890", "11370993 144 17775570814321921465", "11545043 162 18341333378749073683", "11552529 35 16198733860062784815", "11646440 116 18413395328690772857", "12160290 23 18121753094141846237", "12236239 1 17022900134113016910", "12549972 3 17630308767400030888", "12553582 1 18114452427422748875", "12623949 98 17631467807069470326", "12788726 201 17677323910099774937", "13140716 1 18335980969209095321", "13402501 40 18272932687449494070", "13583140 156 16127516258743306963", "13673619 4 18130240306444106950", "14022347 108 18187081771364185976", "14955137 171 18337689606384326507", "15131766 46 15624786523132203264", "15361156 5 18273218586231924988", "15629462 23 16412389546648983944", "16752209 62 18041549244059862693", "17138139 8 16734105837023964530", "17492 89 18048318048748373259", "1813 80 18262805197293555319", "19141452 34 18131348639665677287", "20600515 1 18115862061147967380", "21033648 29 17988633151514445179", "21033650 10 17970929764983068028", "21065201 7 18335134284915182050", "21267235 1 18335710468301178239", "22122407 14 16200438000375277491", "221357 26 17988079985538351278", "22182313 1 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} } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1084831, 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 { 2828, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 9, 4, 8, 3, 7, 6, 1, 5 } } } } }, 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 { "29", "1 -0.18", "10 0.31", "11 -0.15", "12 0.62", "13 -0.15", "14 0.08", "15 0.08", "17 0.37", "18 0.37", "19 0.08", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.18", "23 -0.15", "24 0.28", "25 0.28", "26 0.28", "27 0.15", "28 0.15", "3 -0.36", "35 0.15", "36 0.15", "37 0.15", "4 -0.36", "5 -0.84", "6 -0.62", "7 -0.62", "9 0.41" } }, { 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 { 5, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 5 6 9 cation", "3 6 7 12 cation", "6 16 19 20 21 22 23 rings", "6 6 7 8 9 10 12 rings", "6 8 10 11 13 14 15 rings" } } }, count { heavy-atom 26, 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 } } }