PC-Compounds ::= { { id { id cid 71267662 }, 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 }, element { o, o, o, o, n, n, n, 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, 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, 12, 12, 13, 13, 14, 14, 15, 16, 17, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 11, 13, 10, 29, 12, 30, 14, 32, 11, 15, 16, 16, 17, 15, 19, 18, 20, 33, 18, 19, 11, 12, 23, 24, 13, 25, 14, 26, 27, 28, 17, 31, 18, 34, 21, 35, 36, 22, 37, 38, 39, 40, 41 }, 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, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 2, top 12, bottom 11, below 23, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 5, bottom 10, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 3, top 10, bottom 13, below 25, parity any, type tetrahedral }, tetrahedral { center 13, above 1, top 12, bottom 14, below 26, parity clockwise, 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 }, conformers { { x { { -2638, 10, -3 }, { -23183, 10, -4 }, { -50463, 10, -4 }, { -34498, 10, -4 }, { -6717, 10, -4 }, { 13831, 10, -4 }, { -1496, 10, -4 }, { 38279, 10, -4 }, { 22537, 10, -4 }, { -29255, 10, -4 }, { -21747, 10, -4 }, { -42754, 10, -4 }, { -39133, 10, -4 }, { -37995, 10, -4 }, { 1738, 10, -4 }, { 1013, 10, -4 }, { 14429, 10, -4 }, { 25066, 10, -4 }, { 9604, 10, -4 }, { 49599, 10, -4 }, { 62572, 10, -4 }, { 74952, 10, -4 }, { -2983, 10, -3 }, { -24446, 10, -4 }, { -4832, 10, -3 }, { -46341, 10, -4 }, { -47488, 10, -4 }, { -30157, 10, -4 }, { -15026, 10, -4 }, { -58754, 10, -4 }, { -3238, 10, -4 }, { -33838, 10, -4 }, { 39648, 10, -4 }, { 7948, 10, -4 }, { 48822, 10, -4 }, { 4984, 10, -3 }, { 63228, 10, -4 }, { 62516, 10, -4 }, { 74819, 10, -4 }, { 83999, 10, -4 }, { 75533, 10, -4 } }, y { { 1498, 10, -4 }, { -5516, 10, -4 }, { -3909, 10, -4 }, { 27965, 10, -4 }, { -11746, 10, -4 }, { -20391, 10, -4 }, { 11454, 10, -4 }, { -3144, 10, -4 }, { 14751, 10, -4 }, { -13081, 10, -4 }, { -11106, 10, -4 }, { -7195, 10, -4 }, { 4676, 10, -4 }, { 18153, 10, -4 }, { -1375, 10, -4 }, { -22952, 10, -4 }, { -6943, 10, -4 }, { 1647, 10, -4 }, { 1878, 10, -3 }, { 5248, 10, -4 }, { -2696, 10, -4 }, { 588, 10, -3 }, { -23516, 10, -4 }, { -18832, 10, -4 }, { -14555, 10, -4 }, { 5569, 10, -4 }, { 21048, 10, -4 }, { 18095, 10, -4 }, { -10123, 10, -4 }, { 69, 10, -4 }, { -32642, 10, -4 }, { 36461, 10, -4 }, { -1304, 10, -3 }, { 29329, 10, -4 }, { 9596, 10, -4 }, { 13521, 10, -4 }, { -7368, 10, -4 }, { -10877, 10, -4 }, { 10409, 10, -4 }, { -218, 10, -4 }, { 13905, 10, -4 } }, z { { -11765, 10, -4 }, { 17113, 10, -4 }, { 14438, 10, -4 }, { -8427, 10, -4 }, { -5312, 10, -4 }, { -5243, 10, -4 }, { -36, 10, -3 }, { 177, 10, -4 }, { 2324, 10, -4 }, { 6683, 10, -4 }, { -6465, 10, -4 }, { 3096, 10, -4 }, { -5809, 10, -4 }, { 1178, 10, -4 }, { -2578, 10, -4 }, { -683, 10, -3 }, { -2581, 10, -4 }, { -8, 10, -4 }, { 2007, 10, -4 }, { 2769, 10, -4 }, { 1681, 10, -4 }, { 391, 10, -3 }, { 9917, 10, -4 }, { -13776, 10, -4 }, { -2848, 10, -4 }, { -14022, 10, -4 }, { 578, 10, -3 }, { 8804, 10, -4 }, { 19713, 10, -4 }, { 11279, 10, -4 }, { -9058, 10, -4 }, { -3744, 10, -4 }, { -1572, 10, -4 }, { 3916, 10, -4 }, { 12806, 10, -4 }, { -4427, 10, -4 }, { -8224, 10, -4 }, { 8989, 10, -4 }, { 13875, 10, -4 }, { 3055, 10, -4 }, { -3511, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043F754E00000001" }, { 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 { 522941, 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 { 81817, 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 { "11315181 36 17385444344796079852", "12236239 1 17132120130301107359", "12403259 226 18055626476477525163", "12403259 415 18201993348282098088", "13140716 1 18197782321568240578", "13288520 33 15285355141221873187", "14466204 15 18410570657005828440", "14790565 3 18410857685670814172", "15081414 286 18131078108592320284", "15099037 51 18343018926243216718", "15196674 1 18340485560894595110", "1601671 61 18411698760362561148", "17093844 174 18411409631854310504", "19049666 15 18189622640353327043", "19784866 170 18410291380946618270", "21033648 29 18129646578464938096", "21236236 1 18412824655774346624", "21267235 1 18411704321838846278", "21279426 13 18268994181359845126", "22182313 1 18271254802677497894", "23402539 116 14836405834976306410", "350125 39 18127411378662999447", "4463277 17 18411417337278918360", "5104073 3 18263366884479177802", "7226269 152 17917711310138446408" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 40437, 10, -2 }, { 1293, 10, -2 }, { 21, 10, -1 }, { 97, 10, -2 }, { 2094, 10, -2 }, { 48, 10, -2 }, { 21, 10, -2 }, { 284, 10, -2 }, { 27, 10, -1 }, { -151, 10, -2 }, { -43, 10, -2 }, { -103, 10, -2 }, { -1, 10, -1 }, { 79, 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 { 858198, 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 { 2227, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 78, 67, 69, 51, 6, 68, 81, 63, 8, 64, 34, 27, 36, 20, 62, 83, 72, 35, 15, 77, 57, 60, 52, 49, 16, 45, 38, 56, 40, 53, 74, 82, 47, 17, 19, 76, 39, 59, 79, 58, 80, 73, 50, 43, 54, 41, 75, 7, 21, 42, 37, 18, 14, 33, 61, 13, 55, 24, 70, 71, 22, 65, 29, 10, 30, 11, 32, 26, 66, 28, 23, 5, 25, 4, 48, 2, 44, 31, 12, 46, 3, 9 } } } } }, 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 { "26", "1 -0.56", "10 0.28", "11 0.54", "12 0.28", "13 0.28", "14 0.28", "15 0.11", "16 0.04", "17 0.23", "18 0.41", "19 0.47", "2 -0.68", "20 0.37", "29 0.4", "3 -0.68", "30 0.4", "31 0.15", "32 0.4", "33 0.4", "34 0.15", "4 -0.68", "5 0.05", "6 -0.57", "7 -0.57", "8 -0.87", "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 { 6, 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 { "16", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 22 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 8 cation", "1 8 donor", "3 5 6 16 cation", "3 5 7 15 cation", "3 7 9 19 cation", "5 1 10 11 12 13 rings", "5 5 6 15 16 17 rings", "6 7 9 15 17 18 19 rings" } } }, count { heavy-atom 22, atom-chiral 4, atom-chiral-def 3, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }