PC-Compounds ::= { { id { id cid 69379727 }, 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 }, element { f, f, f, f, f, o, 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, 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, 4, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 19, 19, 20, 20, 21, 22, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 35, 35, 36, 36, 37, 38, 38, 38, 39, 39 }, aid2 { 33, 34, 34, 34, 40, 14, 49, 16, 51, 23, 12, 15, 17, 17, 22, 21, 23, 29, 13, 16, 41, 14, 42, 43, 15, 44, 45, 46, 47, 48, 18, 20, 50, 23, 24, 26, 27, 21, 25, 22, 52, 28, 31, 30, 32, 53, 54, 55, 56, 57, 58, 33, 34, 59, 60, 61, 36, 38, 35, 62, 39, 63, 37, 37, 64, 40, 65, 66, 67, 68, 69, 40, 70 }, order { single, single, 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, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 9, top 13, bottom 16, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 6, top 15, bottom 13, below 44, 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, 67, 68, 69, 70 }, conformers { { x { { -50562, 10, -4 }, { -21925, 10, -4 }, { -23008, 10, -4 }, { -36654, 10, -4 }, { -18247, 10, -4 }, { 76758, 10, -4 }, { 46893, 10, -4 }, { -13054, 10, -4 }, { 48021, 10, -4 }, { 30859, 10, -4 }, { -4044, 10, -4 }, { 58176, 10, -4 }, { 71334, 10, -4 }, { 67769, 10, -4 }, { 5357, 10, -3 }, { 56431, 10, -4 }, { 35088, 10, -4 }, { 2723, 10, -3 }, { -29451, 10, -4 }, { 14191, 10, -4 }, { 9476, 10, -4 }, { 1813, 10, -3 }, { -14808, 10, -4 }, { -3993, 10, -3 }, { 5771, 10, -4 }, { -30752, 10, -4 }, { -31792, 10, -4 }, { -40402, 10, -4 }, { -5758, 10, -4 }, { 2822, 10, -4 }, { -49075, 10, -4 }, { 607, 10, -4 }, { -50017, 10, -4 }, { -30702, 10, -4 }, { -5869, 10, -3 }, { -5295, 10, -4 }, { -59161, 10, -4 }, { 8174, 10, -4 }, { -7512, 10, -4 }, { -10463, 10, -4 }, { 57873, 10, -4 }, { 79652, 10, -4 }, { 74449, 10, -4 }, { 6795, 10, -3 }, { 4793, 10, -3 }, { 53818, 10, -4 }, { 53018, 10, -4 }, { 65807, 10, -4 }, { 85674, 10, -4 }, { 3093, 10, -3 }, { 4601, 10, -3 }, { 15061, 10, -4 }, { -34114, 10, -4 }, { -38715, 10, -4 }, { -21917, 10, -4 }, { -30798, 10, -4 }, { -41486, 10, -4 }, { -24529, 10, -4 }, { -149, 10, -3 }, { 217, 10, -4 }, { -1558, 10, -3 }, { -49772, 10, -4 }, { 2916, 10, -4 }, { -65844, 10, -4 }, { -7674, 10, -4 }, { -66651, 10, -4 }, { 7954, 10, -4 }, { 18358, 10, -4 }, { 2034, 10, -4 }, { -11507, 10, -4 } }, y { { -21173, 10, -4 }, { -23381, 10, -4 }, { -24513, 10, -4 }, { -36213, 10, -4 }, { 51613, 10, -4 }, { 13579, 10, -4 }, { -34816, 10, -4 }, { -2289, 10, -4 }, { -3735, 10, -4 }, { -14228, 10, -4 }, { -3529, 10, -4 }, { -13879, 10, -4 }, { -6591, 10, -4 }, { 2673, 10, -4 }, { 7195, 10, -4 }, { -26205, 10, -4 }, { -3677, 10, -4 }, { 7334, 10, -4 }, { -3462, 10, -4 }, { 753, 10, -3 }, { -3142, 10, -4 }, { -13684, 10, -4 }, { -3035, 10, -4 }, { -2835, 10, -4 }, { 18947, 10, -4 }, { -15362, 10, -4 }, { 929, 10, -3 }, { -12602, 10, -4 }, { -4415, 10, -4 }, { 22444, 10, -4 }, { 7698, 10, -4 }, { 26485, 10, -4 }, { -11837, 10, -4 }, { -2396, 10, -3 }, { 8463, 10, -4 }, { 33478, 10, -4 }, { -1302, 10, -4 }, { 14604, 10, -4 }, { 37517, 10, -4 }, { 41014, 10, -4 }, { -16647, 10, -4 }, { -13281, 10, -4 }, { -687, 10, -4 }, { -2669, 10, -4 }, { 8809, 10, -4 }, { 16562, 10, -4 }, { -2364, 10, -3 }, { -31805, 10, -4 }, { 9949, 10, -4 }, { 15843, 10, -4 }, { -42583, 10, -4 }, { -2237, 10, -3 }, { -12331, 10, -4 }, { -22142, 10, -4 }, { -21711, 10, -4 }, { 18426, 10, -4 }, { 9174, 10, -4 }, { 1118, 10, -3 }, { -13951, 10, -4 }, { 3588, 10, -4 }, { -3806, 10, -4 }, { 15715, 10, -4 }, { 24117, 10, -4 }, { 16637, 10, -4 }, { 36351, 10, -4 }, { -712, 10, -4 }, { 3812, 10, -4 }, { 17763, 10, -4 }, { 16212, 10, -4 }, { 43407, 10, -4 } }, z { { 26289, 10, -4 }, { -377, 10, -3 }, { 17917, 10, -4 }, { 578, 10, -3 }, { 5478, 10, -4 }, { 13314, 10, -4 }, { 1121, 10, -4 }, { 3101, 10, -4 }, { 1353, 10, -4 }, { -10827, 10, -4 }, { -1823, 10, -3 }, { -1748, 10, -4 }, { 1234, 10, -4 }, { 12767, 10, -4 }, { 9376, 10, -4 }, { 711, 10, -3 }, { -3508, 10, -4 }, { -513, 10, -4 }, { -14531, 10, -4 }, { -534, 10, -3 }, { -12906, 10, -4 }, { -15347, 10, -4 }, { -9143, 10, -4 }, { -3339, 10, -4 }, { -2336, 10, -4 }, { -24341, 10, -4 }, { -2313, 10, -3 }, { 661, 10, -3 }, { -32792, 10, -4 }, { 10842, 10, -4 }, { -321, 10, -3 }, { -12876, 10, -4 }, { 16687, 10, -4 }, { 6655, 10, -4 }, { 6865, 10, -4 }, { 13478, 10, -4 }, { 16815, 10, -4 }, { 22394, 10, -4 }, { -10239, 10, -4 }, { 294, 10, -3 }, { -12359, 10, -4 }, { 3656, 10, -4 }, { -7485, 10, -4 }, { 22337, 10, -4 }, { 18636, 10, -4 }, { 367, 10, -3 }, { 17195, 10, -4 }, { 7869, 10, -4 }, { 14688, 10, -4 }, { 5096, 10, -4 }, { 6904, 10, -4 }, { -21088, 10, -4 }, { -34337, 10, -4 }, { -2097, 10, -3 }, { -25481, 10, -4 }, { -17111, 10, -4 }, { -28285, 10, -4 }, { -31011, 10, -4 }, { -361, 10, -2 }, { -37308, 10, -4 }, { -3716, 10, -3 }, { -10442, 10, -4 }, { -2323, 10, -3 }, { 6966, 10, -4 }, { 23685, 10, -4 }, { 24656, 10, -4 }, { 20589, 10, -4 }, { 24853, 10, -4 }, { 31337, 10, -4 }, { -1844, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0422A68F0000002D" }, { 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 { 1937939, 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 { 55821, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source 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119 11815900028784604698", "3380486 145 18272363187802653205", "350125 39 18130779076090653064", "469060 322 17532103704015993628", "6009941 240 18040995107838216789", "6669772 16 12613606847591855420", "7226269 152 18410005499159505565" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 75426, 10, -2 }, { 1502, 10, -2 }, { 425, 10, -2 }, { 228, 10, -2 }, { 2043, 10, -2 }, { 358, 10, -2 }, { -66, 10, -2 }, { -746, 10, -2 }, { 801, 10, -2 }, { -164, 10, -2 }, { 102, 10, -2 }, { -231, 10, -2 }, { -5, 10, -1 }, { 147, 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 { 1656746, 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 { 4094, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 45, 5, 35, 21, 40, 42, 32, 46, 47, 43, 34, 28, 49, 17, 20, 15, 24, 31, 11, 25, 23, 27, 16, 22, 51, 44, 39, 2, 36, 30, 29, 50, 10, 18, 33, 19, 38, 37, 3, 9, 12, 48, 13, 6, 4, 14, 26, 41, 1, 8, 7 } } } } }, 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 { "45", "1 -0.19", "10 -0.62", "11 -0.48", "12 0.37", "14 0.28", "15 0.37", "16 0.28", "17 0.41", "18 -0.15", "19 0.2", "2 -0.34", "21 0.12", "22 0.16", "23 0.57", "24 -0.14", "28 -0.14", "29 0.3", "3 -0.34", "30 -0.14", "31 -0.15", "32 -0.15", "33 0.19", "34 1.16", "35 -0.15", "36 -0.15", "37 -0.15", "38 0.14", "39 -0.15", "4 -0.34", "40 0.19", "49 0.4", "5 -0.19", "50 0.15", "51 0.4", "52 0.15", "6 -0.68", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "7 -0.68", "70 0.15", "8 -0.57", "9 -0.84" } }, { 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 { 9, 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 { "11", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "3 19 26 27 hydrophobe", "3 9 10 17 cation", "5 9 12 13 14 15 rings", "6 10 17 18 20 21 22 rings", "6 24 28 31 33 35 37 rings", "6 25 30 32 36 39 40 rings" } } }, count { heavy-atom 40, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }