PC-Compounds ::= { { id { id cid 70691284 }, 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 }, element { p, o, o, o, o, o, o, o, o, o, o, n, n, n, n, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 10, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 30, 30, 31, 31, 32, 33, 34, 35, 36, 37, 40, 41 }, aid2 { 8, 9, 10, 11, 24, 28, 25, 29, 22, 54, 23, 55, 26, 56, 27, 57, 30, 31, 60, 28, 32, 34, 29, 33, 35, 34, 36, 35, 37, 32, 40, 33, 41, 38, 40, 39, 41, 38, 63, 64, 39, 65, 66, 24, 26, 42, 25, 27, 43, 30, 44, 31, 45, 28, 46, 29, 47, 48, 49, 50, 51, 52, 53, 36, 37, 58, 59, 38, 39, 61, 62 }, order { single, single, single, double, 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, double, single, double, double, single, 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, double, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 22, above 4, top 26, bottom 24, below 42, parity counterclockwise, type tetrahedral }, tetrahedral { center 23, above 5, top 27, bottom 25, below 43, parity counterclockwise, type tetrahedral }, tetrahedral { center 24, above 2, top 22, bottom 30, below 44, parity clockwise, type tetrahedral }, tetrahedral { center 25, above 3, top 23, bottom 31, below 45, parity clockwise, type tetrahedral }, tetrahedral { center 26, above 6, top 22, bottom 28, below 46, parity clockwise, type tetrahedral }, tetrahedral { center 27, above 7, top 23, bottom 29, below 47, parity clockwise, type tetrahedral }, tetrahedral { center 28, above 2, top 12, bottom 26, below 48, parity clockwise, type tetrahedral }, tetrahedral { center 29, above 3, top 27, bottom 13, below 49, parity counterclockwise, 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 }, conformers { { x { { -34691, 10, -4 }, { -24504, 10, -4 }, { 285, 10, -4 }, { -44828, 10, -4 }, { -929, 10, -4 }, { -303, 10, -2 }, { 12446, 10, -4 }, { -43894, 10, -4 }, { -20216, 10, -4 }, { -40714, 10, -4 }, { -34395, 10, -4 }, { -595, 10, -3 }, { 22148, 10, -4 }, { 1461, 10, -3 }, { 40774, 10, -4 }, { -8969, 10, -4 }, { 24561, 10, -4 }, { 10728, 10, -4 }, { 45123, 10, -4 }, { 30142, 10, -4 }, { 60426, 10, -4 }, { -42662, 10, -4 }, { -23, 10, -2 }, { -38901, 10, -4 }, { -4589, 10, -4 }, { -30193, 10, -4 }, { 10724, 10, -4 }, { -19148, 10, -4 }, { 9033, 10, -4 }, { -43695, 10, -4 }, { -19181, 10, -4 }, { -2011, 10, -4 }, { 2854, 10, -3 }, { 4366, 10, -4 }, { 29881, 10, -4 }, { 10762, 10, -4 }, { 40065, 10, -4 }, { 17167, 10, -4 }, { 48516, 10, -4 }, { -1755, 10, -4 }, { 33528, 10, -4 }, { -51684, 10, -4 }, { -10335, 10, -4 }, { -42495, 10, -4 }, { 1321, 10, -4 }, { -28964, 10, -4 }, { 19338, 10, -4 }, { -16899, 10, -4 }, { 4464, 10, -4 }, { -53979, 10, -4 }, { -37373, 10, -4 }, { -23126, 10, -4 }, { -25154, 10, -4 }, { -52609, 10, -4 }, { 6127, 10, -4 }, { -37837, 10, -4 }, { 4882, 10, -4 }, { 3838, 10, -4 }, { 27076, 10, -4 }, { -48903, 10, -4 }, { -6602, 10, -4 }, { 31117, 10, -4 }, { 3499, 10, -3 }, { 34609, 10, -4 }, { 62977, 10, -4 }, { 66395, 10, -4 } }, y { { -11684, 10, -4 }, { 3257, 10, -4 }, { -15184, 10, -4 }, { 12558, 10, -4 }, { -51023, 10, -4 }, { 32537, 10, -4 }, { -3854, 10, -3 }, { -8505, 10, -4 }, { -15658, 10, -4 }, { -25696, 10, -4 }, { -751, 10, -4 }, { 19191, 10, -4 }, { -10936, 10, -4 }, { 278, 10, -2 }, { -305, 10, -4 }, { 1477, 10, -3 }, { -10089, 10, -4 }, { 21348, 10, -4 }, { 1365, 10, -4 }, { 30868, 10, -4 }, { 10325, 10, -4 }, { 16352, 10, -4 }, { -38127, 10, -4 }, { 399, 10, -3 }, { -2748, 10, -3 }, { 24932, 10, -4 }, { -33475, 10, -4 }, { 14373, 10, -4 }, { -18302, 10, -4 }, { 4611, 10, -4 }, { -25852, 10, -4 }, { 19109, 10, -4 }, { -7579, 10, -4 }, { 245, 10, -2 }, { -6354, 10, -4 }, { 24484, 10, -4 }, { -997, 10, -4 }, { 2554, 10, -3 }, { 3551, 10, -4 }, { 16298, 10, -4 }, { -5223, 10, -4 }, { 21375, 10, -4 }, { -38428, 10, -4 }, { -5208, 10, -4 }, { -29441, 10, -4 }, { 3176, 10, -3 }, { -3671, 10, -3 }, { 10682, 10, -4 }, { -1443, 10, -3 }, { 8316, 10, -4 }, { 11186, 10, -4 }, { -35214, 10, -4 }, { -22968, 10, -4 }, { 6728, 10, -4 }, { -50711, 10, -4 }, { 38661, 10, -4 }, { -35657, 10, -4 }, { 25707, 10, -4 }, { -7716, 10, -4 }, { -2556, 10, -3 }, { 13026, 10, -4 }, { -6783, 10, -4 }, { 33951, 10, -4 }, { 3147, 10, -3 }, { 11977, 10, -4 }, { 13541, 10, -4 } }, z { { -22827, 10, -4 }, { 9747, 10, -4 }, { 2511, 10, -4 }, { 31657, 10, -4 }, { 1818, 10, -4 }, { 5446, 10, -4 }, { 26754, 10, -4 }, { -9885, 10, -4 }, { -16772, 10, -4 }, { -28248, 10, -4 }, { -33119, 10, -4 }, { 11649, 10, -4 }, { 12251, 10, -4 }, { 11346, 10, -4 }, { 18332, 10, -4 }, { -12044, 10, -4 }, { -11905, 10, -4 }, { -24866, 10, -4 }, { -18359, 10, -4 }, { -14614, 10, -4 }, { -2292, 10, -4 }, { 18085, 10, -4 }, { 7476, 10, -4 }, { 9915, 10, -4 }, { -3114, 10, -4 }, { 17472, 10, -4 }, { 13629, 10, -4 }, { 17156, 10, -4 }, { 13555, 10, -4 }, { -4519, 10, -4 }, { -6969, 10, -4 }, { -1428, 10, -4 }, { 658, 10, -4 }, { 1893, 10, -3 }, { 22587, 10, -4 }, { -1402, 10, -4 }, { 4646, 10, -4 }, { -13707, 10, -4 }, { -5427, 10, -4 }, { -23363, 10, -4 }, { -20759, 10, -4 }, { 14462, 10, -4 }, { 14923, 10, -4 }, { 14676, 10, -4 }, { -12151, 10, -4 }, { 25938, 10, -4 }, { 7668, 10, -4 }, { 27244, 10, -4 }, { 22742, 10, -4 }, { -5019, 10, -4 }, { -10559, 10, -4 }, { -11038, 10, -4 }, { 1731, 10, -4 }, { 31834, 10, -4 }, { -4863, 10, -4 }, { 5944, 10, -4 }, { 3214, 10, -3 }, { 29663, 10, -4 }, { 32941, 10, -4 }, { -33646, 10, -4 }, { -32498, 10, -4 }, { -31219, 10, -4 }, { -6295, 10, -4 }, { -23662, 10, -4 }, { 7351, 10, -4 }, { -979, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0436A9D400000001" }, { 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 { 771967, 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 { 132464, 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 { "11513181 2 18130232557785346990", "13947920 75 18411987975170870334", "14040221 299 17754496513971945251", "14840074 17 18186811261423508396", "15297060 5 18129398045802868466", "15324884 4 16251928851068876267", "15406563 42 17917159381308249966", "15968369 153 17914910965422417587", "161222 10 18272376368719732439", "17909252 39 17415840451125638790", "20600515 1 17760326223432241786", "20764821 26 18192716863368234291", "20905425 154 17400070272250446478", "3380486 77 18044344271701331274", "35225 105 16984328007748385061", "469060 322 18044068233772896001" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 73911, 10, -2 }, { 879, 10, -2 }, { 482, 10, -2 }, { 304, 10, -2 }, { 139, 10, -2 }, { 384, 10, -2 }, { 7, 10, -1 }, { -223, 10, -2 }, { 86, 10, -2 }, { -66, 10, -2 }, { -116, 10, -2 }, { -176, 10, -2 }, { -1, 10, -2 }, { -352, 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 { 1606264, 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 { 4064, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 18, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 79, 57, 80, 73, 59, 16, 53, 58, 60, 70, 11, 74, 51, 42, 62, 76, 3, 28, 31, 69, 61, 4, 32, 30, 56, 12, 2, 24, 44, 71, 46, 43, 14, 67, 38, 50, 23, 63, 35, 52, 64, 40, 75, 36, 55, 48, 82, 18, 41, 26, 17, 81, 20, 13, 27, 47, 19, 7, 39, 66, 72, 78, 5, 77, 33, 8, 65, 25, 37, 34, 10, 21, 54, 29, 45, 9, 68, 22, 49, 6, 15 } } } } }, 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 { "54", "1 1.51", "10 -0.77", "11 -0.7", "12 0.05", "13 0.05", "14 -0.57", "15 -0.57", "16 -0.57", "17 -0.57", "18 -0.62", "19 -0.62", "2 -0.56", "20 -0.9", "21 -0.9", "22 0.28", "23 0.28", "24 0.28", "25 0.28", "26 0.28", "27 0.28", "28 0.54", "29 0.54", "3 -0.56", "30 0.28", "31 0.28", "32 0.11", "33 0.11", "34 0.04", "35 0.04", "36 0.23", "37 0.23", "38 0.41", "39 0.41", "4 -0.68", "40 0.47", "41 0.47", "5 -0.68", "54 0.4", "55 0.4", "56 0.4", "57 0.4", "58 0.15", "59 0.15", "6 -0.68", "60 0.5", "61 0.15", "62 0.15", "63 0.4", "64 0.4", "65 0.4", "66 0.4", "7 -0.68", "8 -0.55", "9 -0.55" } }, { 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 { 1, 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 { "26", "1 10 acceptor", "1 11 acceptor", "1 2 acceptor", "1 20 donor", "1 21 donor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 7 donor", "3 12 14 34 cation", "3 13 15 35 cation", "3 16 18 40 cation", "3 17 19 41 cation", "3 18 20 38 cation", "3 19 21 39 cation", "5 12 14 32 34 36 rings", "5 13 15 33 35 37 rings", "5 2 22 24 26 28 rings", "5 3 23 25 27 29 rings", "6 16 18 32 36 38 40 rings", "6 17 19 33 37 39 41 rings" } } }, count { heavy-atom 41, atom-chiral 8, atom-chiral-def 8, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }