PC-Compounds ::= { { id { id cid 71181607 }, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, element { f, f, o, o, o, o, n, c, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 32, 33, 34, 34, 35, 35, 36 }, aid2 { 30, 31, 8, 21, 9, 22, 10, 55, 11, 56, 12, 13, 18, 10, 14, 37, 11, 15, 38, 12, 39, 13, 40, 41, 42, 43, 44, 16, 45, 46, 17, 47, 48, 19, 49, 50, 20, 51, 52, 23, 53, 54, 21, 24, 22, 25, 26, 27, 28, 29, 30, 57, 31, 58, 32, 59, 33, 60, 34, 61, 35, 62, 32, 33, 63, 64, 36, 65, 36, 66, 67 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 3, top 10, bottom 14, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 4, top 15, bottom 11, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 5, top 12, bottom 8, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 6, top 9, bottom 13, below 40, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, conformers { { x { { -3874, 10, -3 }, { -58795, 10, -4 }, { -6768, 10, -4 }, { -8881, 10, -4 }, { 16542, 10, -4 }, { 9216, 10, -4 }, { 25817, 10, -4 }, { 699, 10, -3 }, { 2037, 10, -4 }, { 14114, 10, -4 }, { 13939, 10, -4 }, { 27475, 10, -4 }, { 20496, 10, -4 }, { 13463, 10, -4 }, { -1558, 10, -4 }, { 641, 10, -3 }, { -13111, 10, -4 }, { 38587, 10, -4 }, { -8491, 10, -4 }, { -23783, 10, -4 }, { -14163, 10, -4 }, { -21078, 10, -4 }, { 4196, 10, -3 }, { -16916, 10, -4 }, { -36577, 10, -4 }, { -28041, 10, -4 }, { -31143, 10, -4 }, { 49292, 10, -4 }, { 37754, 10, -4 }, { -30775, 10, -4 }, { -46579, 10, -4 }, { -3633, 10, -3 }, { -43873, 10, -4 }, { 52418, 10, -4 }, { 40879, 10, -4 }, { 48212, 10, -4 }, { 7088, 10, -4 }, { 4384, 10, -4 }, { 753, 10, -3 }, { 21406, 10, -4 }, { 3387, 10, -3 }, { 32522, 10, -4 }, { 12905, 10, -4 }, { 28294, 10, -4 }, { 24137, 10, -4 }, { 12359, 10, -4 }, { -4726, 10, -4 }, { 6999, 10, -4 }, { 9433, 10, -4 }, { 9372, 10, -4 }, { -95, 10, -2 }, { -17185, 10, -4 }, { 46764, 10, -4 }, { 38482, 10, -4 }, { 7905, 10, -4 }, { 6753, 10, -4 }, { -12718, 10, -4 }, { -38837, 10, -4 }, { -3246, 10, -3 }, { -29105, 10, -4 }, { 53002, 10, -4 }, { 32003, 10, -4 }, { -47117, 10, -4 }, { -5167, 10, -3 }, { 58197, 10, -4 }, { 37597, 10, -4 }, { 50657, 10, -4 } }, y { { 4601, 10, -3 }, { -12423, 10, -4 }, { 13324, 10, -4 }, { -26382, 10, -4 }, { 14153, 10, -4 }, { -44733, 10, -4 }, { -11624, 10, -4 }, { 1188, 10, -3 }, { -26081, 10, -4 }, { 463, 10, -3 }, { -32771, 10, -4 }, { -1516, 10, -4 }, { -2398, 10, -3 }, { 25456, 10, -4 }, { -33247, 10, -4 }, { 32105, 10, -4 }, { -25917, 10, -4 }, { -14072, 10, -4 }, { 3098, 10, -3 }, { -22634, 10, -4 }, { 21709, 10, -4 }, { -22936, 10, -4 }, { -3122, 10, -4 }, { 391, 10, -2 }, { -18948, 10, -4 }, { 20871, 10, -4 }, { -19986, 10, -4 }, { 7971, 10, -4 }, { -4074, 10, -4 }, { 38157, 10, -4 }, { -15882, 10, -4 }, { 29077, 10, -4 }, { -16443, 10, -4 }, { 18114, 10, -4 }, { 6069, 10, -4 }, { 17163, 10, -4 }, { 5738, 10, -4 }, { -15635, 10, -4 }, { -2938, 10, -4 }, { -35752, 10, -4 }, { 6788, 10, -4 }, { -5767, 10, -4 }, { -22151, 10, -4 }, { -29688, 10, -4 }, { 24627, 10, -4 }, { 32084, 10, -4 }, { -43546, 10, -4 }, { -33696, 10, -4 }, { 42625, 10, -4 }, { 27211, 10, -4 }, { -16566, 10, -4 }, { -32146, 10, -4 }, { -15345, 10, -4 }, { -2344, 10, -3 }, { 17452, 10, -4 }, { -50979, 10, -4 }, { 4625, 10, -3 }, { -18496, 10, -4 }, { 13812, 10, -4 }, { -20352, 10, -4 }, { 8755, 10, -4 }, { -12647, 10, -4 }, { 28375, 10, -4 }, { -14082, 10, -4 }, { 26713, 10, -4 }, { 5333, 10, -4 }, { 25052, 10, -4 } }, z { { 13724, 10, -4 }, { 1129, 10, -3 }, { -16825, 10, -4 }, { -7083, 10, -4 }, { -34687, 10, -4 }, { -10719, 10, -4 }, { -9626, 10, -4 }, { -12982, 10, -4 }, { 2235, 10, -4 }, { -24337, 10, -4 }, { -4532, 10, -4 }, { -20093, 10, -4 }, { -15207, 10, -4 }, { -10298, 10, -4 }, { 15238, 10, -4 }, { 1453, 10, -4 }, { 21939, 10, -4 }, { -2886, 10, -4 }, { -41, 10, -4 }, { 11897, 10, -4 }, { -8881, 10, -4 }, { -1847, 10, -4 }, { 6881, 10, -4 }, { 7665, 10, -4 }, { 16253, 10, -4 }, { -1027, 10, -3 }, { -11079, 10, -4 }, { 2668, 10, -4 }, { 20145, 10, -4 }, { 6355, 10, -4 }, { 7019, 10, -4 }, { -2634, 10, -4 }, { -6636, 10, -4 }, { 11719, 10, -4 }, { 29197, 10, -4 }, { 24984, 10, -4 }, { -3906, 10, -4 }, { 4599, 10, -4 }, { -28718, 10, -4 }, { 2899, 10, -4 }, { -17125, 10, -4 }, { -28889, 10, -4 }, { -22897, 10, -4 }, { -20449, 10, -4 }, { -8061, 10, -4 }, { -18978, 10, -4 }, { 13163, 10, -4 }, { 22067, 10, -4 }, { 2031, 10, -4 }, { 10812, 10, -4 }, { 26391, 10, -4 }, { 29984, 10, -4 }, { -10124, 10, -4 }, { 2809, 10, -4 }, { -37709, 10, -4 }, { -3696, 10, -4 }, { 14695, 10, -4 }, { 26877, 10, -4 }, { -17251, 10, -4 }, { -21749, 10, -4 }, { -7512, 10, -4 }, { 23545, 10, -4 }, { -3677, 10, -4 }, { -13817, 10, -4 }, { 846, 10, -3 }, { 39524, 10, -4 }, { 32036, 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 "043E252700000001" }, { 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 { 998996, 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 { 60969, 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 { "10439779 11 17548979309495496931", "10816530 23 17631440169022783887", "1100329 8 17829629261717325879", "11479125 193 16485539191850916216", "11578080 2 18059584541916922849", "12156800 1 18337684030873399192", "12422481 6 18334018268049477531", "12788726 201 18264226844459025901", "13140716 1 18046635769734378639", "14705955 166 18271801346019781880", "15968369 153 18270976657081279929", "16114785 44 17627472194851767712", "161222 10 18115031792483044080", "19315092 285 16372985575276552627", "19734167 9 18263641775714043732", "20764821 26 18338524143972968189", "21033648 29 17914897775921555042", "24941158 1 16844740698844957070", "3052486 1 18260829263429615626", "392239 28 18341324479586969848", "469060 322 16443887402705759496", "5171179 24 18202005374660200750", "56638632 10 17558532858275765960", "57527358 35 15481018715995107591", "6004065 56 18053087704477722047", "653340 110 18412546483484756545" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 69786, 10, -2 }, { 973, 10, -2 }, { 61, 10, -1 }, { 257, 10, -2 }, { 204, 10, -2 }, { 241, 10, -2 }, { -17, 10, -2 }, { 109, 10, -2 }, { 559, 10, -2 }, { -538, 10, -2 }, { 87, 10, -2 }, { 223, 10, -2 }, { 6, 10, -2 }, { 11, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1512738, 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 { 3816, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 2, 79, 17, 75, 27, 47, 67, 28, 62, 49, 4, 35, 21, 50, 78, 24, 70, 74, 12, 69, 41, 39, 93, 83, 91, 20, 76, 8, 90, 32, 92, 59, 82, 33, 56, 23, 71, 22, 25, 7, 19, 94, 51, 64, 54, 10, 43, 53, 72, 95, 87, 5, 26, 34, 37, 31, 38, 60, 86, 16, 13, 52, 29, 88, 15, 80, 48, 55, 44, 36, 66, 18, 68, 11, 46, 77, 42, 30, 85, 58, 63, 6, 57, 73, 89, 40, 3, 65, 45, 9, 14, 61, 81, 84 } } } } }, 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 { "47", "1 -0.19", "10 0.28", "11 0.28", "12 0.27", "13 0.27", "16 0.14", "17 0.14", "18 0.41", "19 -0.14", "2 -0.19", "20 -0.14", "21 0.08", "22 0.08", "23 -0.14", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "30 0.19", "31 0.19", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "4 -0.36", "5 -0.68", "55 0.4", "56 0.4", "57 0.15", "58 0.15", "59 0.15", "6 -0.68", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "7 -0.81", "8 0.28", "9 0.28" } }, { 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 { 96, 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 { "12", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 cation", "6 19 21 24 26 30 32 rings", "6 20 22 25 27 31 33 rings", "6 23 28 29 34 35 36 rings", "6 3 8 14 16 19 21 rings", "6 4 9 15 17 20 22 rings" } } }, count { heavy-atom 36, 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 1 } } }