PC-Compounds ::= { { id { id cid 2836187 }, 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 }, element { br, br, o, n, n, c, c, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 19, 20, 11, 39, 6, 7, 8, 12, 21, 38, 11, 27, 28, 9, 13, 10, 14, 10, 15, 16, 12, 29, 30, 31, 17, 32, 18, 33, 19, 34, 20, 35, 19, 36, 20, 37, 22, 23, 24, 40, 25, 41, 26, 42, 26, 43, 44 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 11, above 3, top 6, bottom 12, below 29, parity any, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44 }, conformers { { x { { 60444, 10, -4 }, { 40345, 10, -4 }, { -8761, 10, -4 }, { 10347, 10, -4 }, { -32522, 10, -4 }, { -3723, 10, -4 }, { 20526, 10, -4 }, { 1532, 10, -3 }, { 32494, 10, -4 }, { 29202, 10, -4 }, { -10347, 10, -4 }, { -25242, 10, -4 }, { 20028, 10, -4 }, { 8614, 10, -4 }, { 4459, 10, -3 }, { 36784, 10, -4 }, { 32141, 10, -4 }, { 16342, 10, -4 }, { 44253, 10, -4 }, { 3022, 10, -3 }, { -46197, 10, -4 }, { -53963, 10, -4 }, { -52702, 10, -4 }, { -67734, 10, -4 }, { -66472, 10, -4 }, { -73988, 10, -4 }, { -8427, 10, -4 }, { -47, 10, -2 }, { -5234, 10, -4 }, { -26369, 10, -4 }, { -29237, 10, -4 }, { 10658, 10, -4 }, { -2185, 10, -4 }, { 54032, 10, -4 }, { 47614, 10, -4 }, { 31911, 10, -4 }, { 11269, 10, -4 }, { -27609, 10, -4 }, { -12798, 10, -4 }, { -49514, 10, -4 }, { -46994, 10, -4 }, { -73591, 10, -4 }, { -71344, 10, -4 }, { -84709, 10, -4 } }, y { { 35683, 10, -4 }, { -49346, 10, -4 }, { -4111, 10, -4 }, { 2539, 10, -4 }, { 643, 10, -4 }, { 5833, 10, -4 }, { 11777, 10, -4 }, { -10246, 10, -4 }, { 4701, 10, -4 }, { -9221, 10, -4 }, { 7798, 10, -4 }, { 11159, 10, -4 }, { 25746, 10, -4 }, { -22531, 10, -4 }, { 11943, 10, -4 }, { -2107, 10, -3 }, { 32697, 10, -4 }, { -34126, 10, -4 }, { 25917, 10, -4 }, { -3343, 10, -3 }, { 951, 10, -4 }, { 11856, 10, -4 }, { -9624, 10, -4 }, { 12175, 10, -4 }, { -9307, 10, -4 }, { 1593, 10, -4 }, { -2255, 10, -4 }, { 14852, 10, -4 }, { 15842, 10, -4 }, { 20632, 10, -4 }, { 12424, 10, -4 }, { 31143, 10, -4 }, { -23232, 10, -4 }, { 6636, 10, -4 }, { -20508, 10, -4 }, { 43562, 10, -4 }, { -43749, 10, -4 }, { -7839, 10, -4 }, { -2536, 10, -4 }, { 20317, 10, -4 }, { -18199, 10, -4 }, { 2066, 10, -3 }, { -17544, 10, -4 }, { 1841, 10, -4 } }, z { { -869, 10, -4 }, { 1673, 10, -4 }, { 17454, 10, -4 }, { -281, 10, -3 }, { 1962, 10, -4 }, { -3936, 10, -4 }, { -2527, 10, -4 }, { -1882, 10, -4 }, { -1368, 10, -4 }, { -958, 10, -4 }, { 9746, 10, -4 }, { 8687, 10, -4 }, { -3207, 10, -4 }, { -1791, 10, -4 }, { -862, 10, -4 }, { 116, 10, -4 }, { -2694, 10, -4 }, { -719, 10, -4 }, { -1538, 10, -4 }, { 223, 10, -4 }, { -217, 10, -4 }, { 4135, 10, -4 }, { -6849, 10, -4 }, { 1936, 10, -4 }, { -905, 10, -3 }, { -4657, 10, -4 }, { -9623, 10, -4 }, { -10076, 10, -4 }, { 15168, 10, -4 }, { 3282, 10, -4 }, { 18824, 10, -4 }, { -4059, 10, -4 }, { -2523, 10, -4 }, { 4, 10, -3 }, { 85, 10, -3 }, { -3204, 10, -4 }, { -633, 10, -4 }, { -633, 10, -4 }, { 26159, 10, -4 }, { 9304, 10, -4 }, { -10345, 10, -4 }, { 5352, 10, -4 }, { -14185, 10, -4 }, { -6371, 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 "002B46DB00000001" }, { 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 { 671723, 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 { 56002, 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 { "10050765 1 18267022752178841413", "10411042 1 17977666412402620342", "10595046 47 18342457054574753121", "10693767 8 18058180440558592086", "10835480 77 18335416881717140117", "11135609 127 18340759386899132917", "11135609 149 18044074787924956999", "11135609 187 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"255183 451 18055640521269283054", "3004659 81 18059859415945845087", "335352 9 18411426142315628348", "4073 2 18262241122813167523", "4149490 64 18333734624457719787", "439807 62 18343015615483431719", "4403749 210 17904202873488737456", "44280117 145 16824181811856707970", "59755656 215 18408891741288927676", "6025842 7 18411138039053931486", "6327066 14 18120659282521637164", "6695519 79 17910412889001982915", "67856867 119 18341892961563679065", "70251023 43 18191025590845702306", "8272917 22 18411422799712376076" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 53112, 10, -2 }, { 1662, 10, -2 }, { 512, 10, -2 }, { 86, 10, -2 }, { 3437, 10, -2 }, { 452, 10, -2 }, { 16, 10, -2 }, { -629, 10, -2 }, { -231, 10, -2 }, { -1328, 10, -2 }, { -8, 10, -2 }, { 52, 10, -2 }, { -1, 10, -2 }, { -111, 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 { 1137651, 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 { 3043, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 26, 35, 24, 22, 33, 15, 21, 25, 16, 12, 10, 6, 18, 5, 19, 2, 4, 20, 34, 9, 3, 27, 29, 23, 28, 17, 14, 8, 31, 7, 32, 30, 11, 13 } } } } }, 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 { "37", "1 -0.11", "11 0.28", "12 0.37", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.11", "2 -0.11", "20 0.11", "21 0.1", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "3 -0.68", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.4", "39 0.4", "4 0.05", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.87", "6 0.26", "7 -0.15", "8 -0.15" } }, { 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 { "11", "1 1 hydrophobe", "1 2 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 cation", "1 5 cation", "1 5 donor", "5 4 7 8 9 10 rings", "6 21 22 23 24 25 26 rings", "6 7 9 13 15 17 19 rings", "6 8 10 14 16 18 20 rings" } } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }