PC-Compounds ::= { { id { id cid 46374095 }, 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 }, element { s, f, o, o, n, n, 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, 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, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 24, 25, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 36, 36, 37, 37, 38, 38, 39, 39, 40 }, aid2 { 22, 27, 35, 18, 26, 8, 14, 15, 17, 18, 61, 20, 24, 26, 9, 10, 41, 11, 42, 43, 12, 44, 45, 13, 46, 47, 13, 48, 49, 50, 51, 16, 52, 53, 54, 55, 56, 17, 57, 58, 59, 60, 19, 21, 23, 21, 22, 62, 25, 25, 63, 28, 64, 65, 66, 27, 29, 30, 31, 32, 67, 33, 68, 34, 69, 36, 37, 35, 70, 35, 71, 38, 72, 39, 73, 40, 74, 40, 75, 76 }, order { single, single, single, double, double, 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, single, double, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 27, ltop 1, lbottom 26, right 29, rtop 32, rbottom 67, parity same, type planar } }, 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 }, conformers { { x { { 35545, 10, -4 }, { -12765, 10, -4 }, { -22896, 10, -4 }, { 27143, 10, -4 }, { -569, 10, -2 }, { -25773, 10, -4 }, { 12408, 10, -4 }, { -55199, 10, -4 }, { -41512, 10, -4 }, { -5673, 10, -3 }, { -39061, 10, -4 }, { -54254, 10, -4 }, { -40686, 10, -4 }, { -49897, 10, -4 }, { -71126, 10, -4 }, { -47363, 10, -4 }, { -38781, 10, -4 }, { -1858, 10, -3 }, { -5499, 10, -4 }, { 9802, 10, -4 }, { -2789, 10, -4 }, { 19579, 10, -4 }, { 4293, 10, -4 }, { 1053, 10, -4 }, { 1676, 10, -3 }, { 25153, 10, -4 }, { 36917, 10, -4 }, { -2632, 10, -4 }, { 48624, 10, -4 }, { -15856, 10, -4 }, { 7169, 10, -4 }, { 61211, 10, -4 }, { -1928, 10, -3 }, { 3746, 10, -4 }, { -9478, 10, -4 }, { 64226, 10, -4 }, { 70129, 10, -4 }, { 76161, 10, -4 }, { 82062, 10, -4 }, { 85078, 10, -4 }, { -62739, 10, -4 }, { -33323, 10, -4 }, { -40879, 10, -4 }, { -66767, 10, -4 }, { -49562, 10, -4 }, { -28979, 10, -4 }, { -46097, 10, -4 }, { -54809, 10, -4 }, { -62183, 10, -4 }, { -32708, 10, -4 }, { -39536, 10, -4 }, { -55531, 10, -4 }, { -40049, 10, -4 }, { -76101, 10, -4 }, { -76442, 10, -4 }, { -7259, 10, -3 }, { -56805, 10, -4 }, { -42289, 10, -4 }, { -43869, 10, -4 }, { -37056, 10, -4 }, { -21299, 10, -4 }, { -10796, 10, -4 }, { 2458, 10, -4 }, { -7373, 10, -4 }, { 3644, 10, -4 }, { 24272, 10, -4 }, { 4943, 10, -3 }, { -23578, 10, -4 }, { 17597, 10, -4 }, { -29579, 10, -4 }, { 11373, 10, -4 }, { 57376, 10, -4 }, { 67922, 10, -4 }, { 78509, 10, -4 }, { 89007, 10, -4 }, { 9437, 10, -3 } }, y { { -17251, 10, -4 }, { 52612, 10, -4 }, { -2955, 10, -3 }, { 15051, 10, -4 }, { -8799, 10, -4 }, { -6814, 10, -4 }, { 2942, 10, -4 }, { -12362, 10, -4 }, { -18934, 10, -4 }, { 125, 10, -4 }, { -2211, 10, -3 }, { -307, 10, -3 }, { -9727, 10, -4 }, { 3621, 10, -4 }, { -7627, 10, -4 }, { 5241, 10, -4 }, { -5783, 10, -4 }, { -18783, 10, -4 }, { -18136, 10, -4 }, { -7282, 10, -4 }, { -8249, 10, -4 }, { -16708, 10, -4 }, { -27349, 10, -4 }, { 10745, 10, -4 }, { -26666, 10, -4 }, { 6263, 10, -4 }, { -846, 10, -4 }, { 21909, 10, -4 }, { 5649, 10, -4 }, { 26279, 10, -4 }, { 2791, 10, -3 }, { 193, 10, -4 }, { 3665, 10, -3 }, { 38281, 10, -4 }, { 42651, 10, -4 }, { 1543, 10, -4 }, { -6332, 10, -4 }, { -363, 10, -3 }, { -11504, 10, -4 }, { -10154, 10, -4 }, { -19788, 10, -4 }, { -12529, 10, -4 }, { -28208, 10, -4 }, { 4431, 10, -4 }, { 8061, 10, -4 }, { -2622, 10, -3 }, { -2986, 10, -3 }, { 6129, 10, -4 }, { -9705, 10, -4 }, { -2559, 10, -4 }, { -12494, 10, -4 }, { 12469, 10, -4 }, { 4181, 10, -4 }, { 677, 10, -4 }, { -16872, 10, -4 }, { -6296, 10, -4 }, { 5954, 10, -4 }, { 14865, 10, -4 }, { -15467, 10, -4 }, { -3593, 10, -4 }, { 1934, 10, -4 }, { -1496, 10, -4 }, { -35129, 10, -4 }, { 4049, 10, -4 }, { 15266, 10, -4 }, { -34061, 10, -4 }, { 16009, 10, -4 }, { 21674, 10, -4 }, { 24962, 10, -4 }, { 40041, 10, -4 }, { 42976, 10, -4 }, { 6606, 10, -4 }, { -7457, 10, -4 }, { -2579, 10, -4 }, { -16584, 10, -4 }, { -14182, 10, -4 } }, z { { -5223, 10, -4 }, { 1923, 10, -3 }, { 25535, 10, -4 }, { -2401, 10, -3 }, { 3985, 10, -4 }, { 22, 10, -1 }, { -10799, 10, -4 }, { -10088, 10, -4 }, { -1218, 10, -3 }, { -18843, 10, -4 }, { -26921, 10, -4 }, { -33576, 10, -4 }, { -3569, 10, -3 }, { 7021, 10, -4 }, { 7238, 10, -4 }, { 22037, 10, -4 }, { 28213, 10, -4 }, { 2105, 10, -3 }, { 14722, 10, -4 }, { -1037, 10, -4 }, { 5231, 10, -4 }, { 2449, 10, -4 }, { 18114, 10, -4 }, { -15792, 10, -4 }, { 11972, 10, -4 }, { -15565, 10, -4 }, { -9844, 10, -4 }, { -6452, 10, -4 }, { -9242, 10, -4 }, { -5682, 10, -4 }, { 1453, 10, -4 }, { -3927, 10, -4 }, { 2993, 10, -4 }, { 10128, 10, -4 }, { 10898, 10, -4 }, { 9625, 10, -4 }, { -12439, 10, -4 }, { 14665, 10, -4 }, { -74, 10, -2 }, { 6152, 10, -4 }, { -13048, 10, -4 }, { -8723, 10, -4 }, { -6349, 10, -4 }, { -17928, 10, -4 }, { -16476, 10, -4 }, { -28176, 10, -4 }, { -30204, 10, -4 }, { -39509, 10, -4 }, { -37245, 10, -4 }, { -33376, 10, -4 }, { -4623, 10, -3 }, { 3752, 10, -4 }, { 2256, 10, -4 }, { 2116, 10, -4 }, { 4694, 10, -4 }, { 18005, 10, -4 }, { 2755, 10, -3 }, { 23547, 10, -4 }, { 27694, 10, -4 }, { 38808, 10, -4 }, { 19462, 10, -4 }, { 2503, 10, -4 }, { 25472, 10, -4 }, { -17913, 10, -4 }, { -25447, 10, -4 }, { 14686, 10, -4 }, { -12469, 10, -4 }, { -11788, 10, -4 }, { 1137, 10, -4 }, { 3605, 10, -4 }, { 1627, 10, -3 }, { 16384, 10, -4 }, { -23027, 10, -4 }, { 25216, 10, -4 }, { -14028, 10, -4 }, { 10075, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C39CCF00000002" }, { 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 { 1101609, 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 { 4569, 10, -2 } }, { 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 17312821564261016511", "11135926 11 17968093071758645351", "11456790 92 17970376843683617937", "11513181 2 18051989025651757423", "12788726 201 18338509746857333455", "14040221 97 17462013369179374852", "14040222 275 18341910610418177364", "14068700 675 18409727383222040036", "14279260 333 18334854978870835774", "15274700 242 18262232206213199867", "16067689 68 16916792817195585198", "22223350 30 17899990618392842554", "24893992 56 17895768404281404643", "27425 322 13682692583398382291", "3383291 50 18334856121943884434", "392239 28 18339657645961797848", "57527295 17 18043226013231931023", "6086070 43 18261669397545514426", "6376802 137 18343017800561391088" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 79308, 10, -2 }, { 1873, 10, -2 }, { 42, 10, -1 }, { 305, 10, -2 }, { 2681, 10, -2 }, { 621, 10, -2 }, { -92, 10, -2 }, { -901, 10, -2 }, { -35, 10, -1 }, { -255, 10, -2 }, { 238, 10, -2 }, { -511, 10, -2 }, { -122, 10, -2 }, { -134, 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 { 1691286, 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 { 4439, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 55, 102, 26, 157, 105, 87, 50, 129, 114, 8, 147, 37, 22, 60, 96, 158, 138, 42, 59, 18, 139, 67, 125, 15, 4, 78, 101, 127, 33, 62, 54, 126, 90, 19, 10, 117, 115, 88, 58, 53, 89, 72, 7, 140, 156, 12, 86, 23, 16, 149, 141, 28, 92, 70, 57, 84, 48, 104, 91, 154, 79, 20, 49, 103, 34, 13, 44, 46, 21, 69, 63, 73, 32, 30, 39, 43, 76, 98, 155, 64, 80, 153, 121, 5, 81, 113, 99, 66, 94, 11, 120, 17, 36, 51, 71, 119, 151, 85, 61, 122, 143, 77, 134, 1, 93, 65, 137, 144, 25, 29, 106, 3, 9, 110, 123, 109, 130, 146, 142, 145, 131, 38, 6, 148, 133, 159, 27, 118, 14, 31, 112, 135, 74, 47, 68, 40, 116, 45, 82, 124, 150, 95, 75, 100, 136, 83, 132, 128, 35, 41, 152, 24, 56, 108, 52, 107, 97, 111 } } } } }, 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 -0.2", "14 0.27", "15 0.27", "17 0.3", "18 0.54", "19 0.09", "2 -0.19", "20 0.12", "21 -0.15", "22 0.1", "23 -0.15", "24 0.44", "25 -0.15", "26 0.62", "27 0.12", "28 -0.14", "29 -0.18", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.03", "33 -0.15", "34 -0.15", "35 0.19", "36 -0.15", "37 -0.15", "38 -0.15", "39 -0.15", "4 -0.57", "40 -0.15", "5 -0.81", "6 -0.73", "61 0.37", "62 0.15", "63 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 -0.48", "70 0.15", "71 0.15", "72 0.15", "73 0.15", "74 0.15", "75 0.15", "76 0.15", "8 0.27" } }, { 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 { 116, 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 { "9", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "6 1 7 20 22 26 27 rings", "6 19 20 21 22 23 25 rings", "6 28 30 31 33 34 35 rings", "6 32 36 37 38 39 40 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 40, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }