PC-Compounds ::= { { id { id cid 66989230 }, 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, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84 }, element { o, o, 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, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 14, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 24, 25, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 34, 34, 36, 36, 36, 37, 37, 38, 38, 39, 39, 40, 40, 41, 41, 42, 43, 43, 43 }, aid2 { 15, 23, 31, 25, 32, 23, 24, 35, 43, 13, 14, 22, 9, 10, 13, 11, 44, 45, 14, 15, 16, 23, 46, 15, 19, 20, 21, 24, 17, 18, 47, 48, 25, 49, 27, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 26, 61, 28, 26, 62, 63, 64, 65, 29, 30, 33, 66, 34, 67, 36, 68, 69, 37, 70, 71, 35, 72, 35, 73, 74, 75, 76, 38, 39, 40, 77, 41, 78, 42, 79, 42, 80, 81, 82, 83, 84 }, order { double, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 9, top 16, bottom 23, below 46, 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, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84 }, conformers { { x { { -1166, 10, -3 }, { 51138, 10, -4 }, { -48237, 10, -4 }, { 4381, 10, -3 }, { 17166, 10, -4 }, { 57988, 10, -4 }, { -7318, 10, -4 }, { 7348, 10, -4 }, { 20278, 10, -4 }, { -5659, 10, -4 }, { 28787, 10, -4 }, { -10507, 10, -4 }, { 6063, 10, -4 }, { -1457, 10, -3 }, { -9298, 10, -4 }, { 21169, 10, -4 }, { -28757, 10, -4 }, { 29013, 10, -4 }, { -7418, 10, -4 }, { -352, 10, -4 }, { -24656, 10, -4 }, { -13289, 10, -4 }, { 4193, 10, -3 }, { 16629, 10, -4 }, { -34555, 10, -4 }, { -26662, 10, -4 }, { 20982, 10, -4 }, { 27638, 10, -4 }, { 40274, 10, -4 }, { 25203, 10, -4 }, { 63984, 10, -4 }, { -54564, 10, -4 }, { 50472, 10, -4 }, { 35401, 10, -4 }, { 48036, 10, -4 }, { 72973, 10, -4 }, { -69426, 10, -4 }, { -75802, 10, -4 }, { -76864, 10, -4 }, { -89617, 10, -4 }, { -90678, 10, -4 }, { -97055, 10, -4 }, { 70661, 10, -4 }, { 26241, 10, -4 }, { 1812, 10, -3 }, { 31477, 10, -4 }, { 18901, 10, -4 }, { 11564, 10, -4 }, { -33853, 10, -4 }, { 38444, 10, -4 }, { 31528, 10, -4 }, { 2713, 10, -4 }, { -14443, 10, -4 }, { -8188, 10, -4 }, { -1952, 10, -4 }, { 9926, 10, -4 }, { -1149, 10, -4 }, { -26983, 10, -4 }, { -32174, 10, -4 }, { -25851, 10, -4 }, { -6945, 10, -4 }, { -31682, 10, -4 }, { 11641, 10, -4 }, { 2674, 10, -3 }, { 1852, 10, -3 }, { 4238, 10, -3 }, { 15422, 10, -4 }, { 62895, 10, -4 }, { 68332, 10, -4 }, { -52565, 10, -4 }, { -51661, 10, -4 }, { 60052, 10, -4 }, { 3344, 10, -3 }, { 73951, 10, -4 }, { 68694, 10, -4 }, { 82924, 10, -4 }, { -70119, 10, -4 }, { -72019, 10, -4 }, { -94581, 10, -4 }, { -9647, 10, -3 }, { -10781, 10, -3 }, { 77374, 10, -4 }, { 70038, 10, -4 }, { 75062, 10, -4 } }, y { { -3181, 10, -3 }, { -13616, 10, -4 }, { 12179, 10, -4 }, { -35418, 10, -4 }, { 14073, 10, -4 }, { 38118, 10, -4 }, { 8441, 10, -4 }, { -5745, 10, -4 }, { -12528, 10, -4 }, { -9726, 10, -4 }, { -17899, 10, -4 }, { -19408, 10, -4 }, { 5411, 10, -4 }, { -882, 10, -4 }, { -20836, 10, -4 }, { -27997, 10, -4 }, { 47, 10, -3 }, { -31867, 10, -4 }, { -5169, 10, -4 }, { -28956, 10, -4 }, { -23471, 10, -4 }, { 18871, 10, -4 }, { -23646, 10, -4 }, { 12833, 10, -4 }, { 10535, 10, -4 }, { 20136, 10, -4 }, { -41265, 10, -4 }, { 19551, 10, -4 }, { 21063, 10, -4 }, { 24276, 10, -4 }, { -1758, 10, -3 }, { 2178, 10, -4 }, { 27303, 10, -4 }, { 30515, 10, -4 }, { 32029, 10, -4 }, { -5418, 10, -4 }, { 4151, 10, -4 }, { 12252, 10, -4 }, { -2114, 10, -4 }, { 14088, 10, -4 }, { -278, 10, -4 }, { 7823, 10, -4 }, { 39333, 10, -4 }, { -5553, 10, -4 }, { -20919, 10, -4 }, { -9569, 10, -4 }, { -37028, 10, -4 }, { -23747, 10, -4 }, { -7043, 10, -4 }, { -36753, 10, -4 }, { -22859, 10, -4 }, { -2031, 10, -4 }, { 2119, 10, -4 }, { -4498, 10, -4 }, { -39308, 10, -4 }, { -26281, 10, -4 }, { -28699, 10, -4 }, { -33742, 10, -4 }, { -16955, 10, -4 }, { -22839, 10, -4 }, { 25749, 10, -4 }, { 28107, 10, -4 }, { -36573, 10, -4 }, { -43903, 10, -4 }, { -50513, 10, -4 }, { 17373, 10, -4 }, { 23306, 10, -4 }, { -21936, 10, -4 }, { -25023, 10, -4 }, { -7909, 10, -4 }, { 2784, 10, -4 }, { 28118, 10, -4 }, { 34193, 10, -4 }, { -79, 10, -3 }, { 2161, 10, -4 }, { -81, 10, -2 }, { 17213, 10, -4 }, { -8428, 10, -4 }, { 20401, 10, -4 }, { -5149, 10, -4 }, { 9254, 10, -4 }, { 44411, 10, -4 }, { 4561, 10, -3 }, { 29526, 10, -4 } }, z { { 7539, 10, -4 }, { -855, 10, -4 }, { -7801, 10, -4 }, { 791, 10, -4 }, { -25961, 10, -4 }, { 15605, 10, -4 }, { -8398, 10, -4 }, { 703, 10, -4 }, { 4576, 10, -4 }, { 4645, 10, -4 }, { -7122, 10, -4 }, { 28488, 10, -4 }, { -7288, 10, -4 }, { -1048, 10, -4 }, { 12994, 10, -4 }, { -15914, 10, -4 }, { -876, 10, -4 }, { -28503, 10, -4 }, { 33348, 10, -4 }, { 35067, 10, -4 }, { 32808, 10, -4 }, { -1548, 10, -3 }, { -1993, 10, -4 }, { -13533, 10, -4 }, { -7706, 10, -4 }, { -15311, 10, -4 }, { -37364, 10, -4 }, { -5777, 10, -4 }, { -11487, 10, -4 }, { 712, 10, -3 }, { 4048, 10, -4 }, { -47, 10, -4 }, { -4304, 10, -4 }, { 14304, 10, -4 }, { 8591, 10, -4 }, { 472, 10, -3 }, { -687, 10, -4 }, { 8709, 10, -4 }, { -10685, 10, -4 }, { 8107, 10, -4 }, { -11289, 10, -4 }, { -1892, 10, -4 }, { 9161, 10, -4 }, { 1059, 10, -3 }, { 11294, 10, -4 }, { -13732, 10, -4 }, { -10108, 10, -4 }, { -19048, 10, -4 }, { 4993, 10, -4 }, { -25834, 10, -4 }, { -34223, 10, -4 }, { 30601, 10, -4 }, { 2916, 10, -3 }, { 44263, 10, -4 }, { 31842, 10, -4 }, { 32403, 10, -4 }, { 45993, 10, -4 }, { 29774, 10, -4 }, { 28219, 10, -4 }, { 4368, 10, -3 }, { -20932, 10, -4 }, { -20663, 10, -4 }, { -40616, 10, -4 }, { -4629, 10, -3 }, { -32048, 10, -4 }, { -21491, 10, -4 }, { 11753, 10, -4 }, { 14043, 10, -4 }, { -2715, 10, -4 }, { -3941, 10, -4 }, { 10541, 10, -4 }, { -9326, 10, -4 }, { 24338, 10, -4 }, { -5156, 10, -4 }, { 11366, 10, -4 }, { 8374, 10, -4 }, { 16533, 10, -4 }, { -18086, 10, -4 }, { 15418, 10, -4 }, { -19079, 10, -4 }, { -2364, 10, -4 }, { 16164, 10, -4 }, { 207, 10, -4 }, { 7057, 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 "03FE2CAE00000001" }, { 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 { 1263788, 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 { 66074, 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 { "10906281 52 17969509397122227405", "11578080 2 18269838769002777842", "11763715 3 16055769633386633154", "12522641 24 18272647952619278112", "12522641 33 18336541711317133685", "13692114 37 18186517730827260035", "13811026 1 18114185268025892267", "14675020 138 17312817174498543697", "14725015 67 17968937483418850674", "16090146 7 17060348435199065702", "16114785 44 17619618525202615828", "19301679 30 17245003866362328162", "19315958 150 18260547874606192576", "21781051 124 16298970696560144113", "3178227 256 17603877650503708395", "4093350 32 18343304756253390439", "4112364 45 18131062745172913332", "6086070 43 18059023907246364016", "6523845 18 17022899021774892843", "6669772 16 18041268933130124371", "9831232 110 17986397694494537151" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 84472, 10, -2 }, { 2141, 10, -2 }, { 486, 10, -2 }, { 293, 10, -2 }, { 4701, 10, -2 }, { 63, 10, -2 }, { 102, 10, -2 }, { -1313, 10, -2 }, { -58, 10, -2 }, { -1083, 10, -2 }, { -21, 10, -2 }, { -52, 10, -2 }, { 325, 10, -2 }, { 372, 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 { 1800999, 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 { 4713, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 9, 7, 11, 19, 29, 18, 21, 26, 14, 17, 22, 25, 4, 20, 5, 24, 28, 12, 27, 23, 13, 3, 15, 10, 16, 2, 6, 8 } } } } }, 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 { "48", "1 -0.57", "10 -0.09", "11 0.06", "12 0.06", "13 -0.24", "14 -0.2", "15 0.6", "17 -0.11", "2 -0.43", "22 -0.18", "23 0.66", "24 0.57", "25 0.08", "26 -0.15", "28 0.09", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.28", "32 0.42", "33 -0.15", "34 -0.15", "35 0.08", "37 -0.14", "38 -0.15", "39 -0.15", "4 -0.57", "40 -0.15", "41 -0.15", "42 -0.15", "43 0.28", "49 0.15", "5 -0.57", "6 -0.36", "61 0.15", "62 0.15", "66 0.15", "67 0.15", "7 0.33", "72 0.15", "73 0.15", "77 0.15", "78 0.15", "79 0.15", "8 -0.18", "80 0.15", "81 0.15", "9 0.18" } }, { 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 { 15, 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 { "13", "1 1 acceptor", "1 27 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "4 12 19 20 21 hydrophobe", "4 9 11 16 18 hydrophobe", "5 7 8 10 13 14 rings", "6 28 29 30 33 34 35 rings", "6 37 38 39 40 41 42 rings", "6 7 14 17 22 25 26 rings" } } }, count { heavy-atom 43, 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 } } }