PC-Compounds ::= { { id { id cid 68039453 }, 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 }, element { o, o, o, o, 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, 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, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 18, 18, 18, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 29, 29, 31, 32, 32, 32, 33, 34, 34, 35 }, aid2 { 11, 17, 17, 19, 31, 65, 15, 17, 49, 16, 19, 50, 22, 27, 54, 20, 30, 55, 27, 30, 30, 35, 12, 13, 14, 36, 37, 38, 39, 40, 41, 42, 43, 44, 16, 45, 46, 47, 48, 19, 21, 24, 21, 25, 51, 23, 28, 29, 32, 26, 52, 26, 53, 56, 34, 31, 57, 33, 58, 33, 59, 60, 61, 62, 35, 63, 64 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single } }, 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 }, conformers { { x { { 30304, 10, -4 }, { 18833, 10, -4 }, { -34813, 10, -4 }, { -24072, 10, -4 }, { 16066, 10, -4 }, { -12936, 10, -4 }, { 14609, 10, -4 }, { -19892, 10, -4 }, { -2917, 10, -4 }, { 36, 10, -3 }, { 36697, 10, -4 }, { 25952, 10, -4 }, { 45987, 10, -4 }, { 44671, 10, -4 }, { 6369, 10, -4 }, { -665, 10, -3 }, { 21463, 10, -4 }, { -31653, 10, -4 }, { -26713, 10, -4 }, { -28135, 10, -4 }, { -23501, 10, -4 }, { 8956, 10, -4 }, { 16966, 10, -4 }, { -44441, 10, -4 }, { -40923, 10, -4 }, { -49076, 10, -4 }, { 9625, 10, -4 }, { -4835, 10, -4 }, { 11183, 10, -4 }, { -6848, 10, -4 }, { -10616, 10, -4 }, { 31763, 10, -4 }, { -2607, 10, -4 }, { 18021, 10, -4 }, { 12802, 10, -4 }, { 30331, 10, -4 }, { 18159, 10, -4 }, { 20952, 10, -4 }, { 51161, 10, -4 }, { 40413, 10, -4 }, { 53519, 10, -4 }, { 51743, 10, -4 }, { 38634, 10, -4 }, { 5043, 10, -3 }, { 10858, 10, -4 }, { 4506, 10, -4 }, { -483, 10, -3 }, { -13543, 10, -4 }, { 19297, 10, -4 }, { -678, 10, -3 }, { -1365, 10, -3 }, { -50926, 10, -4 }, { -4466, 10, -3 }, { 24683, 10, -4 }, { -23038, 10, -4 }, { -59029, 10, -4 }, { -11278, 10, -4 }, { 17273, 10, -4 }, { 34197, 10, -4 }, { 36357, 10, -4 }, { 36405, 10, -4 }, { -7056, 10, -4 }, { 28069, 10, -4 }, { 1866, 10, -3 }, { -28069, 10, -4 } }, y { { -1537, 10, -4 }, { 1439, 10, -4 }, { -22374, 10, -4 }, { -27219, 10, -4 }, { -17593, 10, -4 }, { -14732, 10, -4 }, { 1189, 10, -4 }, { 29148, 10, -4 }, { 15099, 10, -4 }, { 38934, 10, -4 }, { 11098, 10, -4 }, { 21947, 10, -4 }, { 1335, 10, -3 }, { 10643, 10, -4 }, { -2438, 10, -3 }, { -26935, 10, -4 }, { -5277, 10, -4 }, { -105, 10, -4 }, { -13442, 10, -4 }, { 20741, 10, -4 }, { 8214, 10, -4 }, { -11645, 10, -4 }, { -22857, 10, -4 }, { 4102, 10, -4 }, { 24949, 10, -4 }, { 16629, 10, -4 }, { 14032, 10, -4 }, { -13111, 10, -4 }, { -35534, 10, -4 }, { 27656, 10, -4 }, { -25787, 10, -4 }, { -21583, 10, -4 }, { -36999, 10, -4 }, { 24803, 10, -4 }, { 37135, 10, -4 }, { 31813, 10, -4 }, { 20195, 10, -4 }, { 22803, 10, -4 }, { 22979, 10, -4 }, { 12982, 10, -4 }, { 5408, 10, -4 }, { 19012, 10, -4 }, { 11404, 10, -4 }, { 1345, 10, -4 }, { -3391, 10, -3 }, { -18535, 10, -4 }, { -32899, 10, -4 }, { -32561, 10, -4 }, { -22263, 10, -4 }, { -6925, 10, -4 }, { 4782, 10, -4 }, { -2213, 10, -4 }, { 34684, 10, -4 }, { 1192, 10, -4 }, { 38808, 10, -4 }, { 19909, 10, -4 }, { -464, 10, -3 }, { -44374, 10, -4 }, { -14672, 10, -4 }, { -18061, 10, -4 }, { -31189, 10, -4 }, { -46897, 10, -4 }, { 2384, 10, -3 }, { 46185, 10, -4 }, { -1845, 10, -3 } }, z { { -14315, 10, -4 }, { -33989, 10, -4 }, { -18649, 10, -4 }, { 25103, 10, -4 }, { -21008, 10, -4 }, { -17592, 10, -4 }, { 23562, 10, -4 }, { 7443, 10, -4 }, { 15411, 10, -4 }, { 14021, 10, -4 }, { -16175, 10, -4 }, { -16741, 10, -4 }, { -4267, 10, -4 }, { -29202, 10, -4 }, { -29293, 10, -4 }, { -21887, 10, -4 }, { -24064, 10, -4 }, { -12019, 10, -4 }, { -16309, 10, -4 }, { -323, 10, -4 }, { -4344, 10, -4 }, { 22835, 10, -4 }, { 20659, 10, -4 }, { -15673, 10, -4 }, { -3978, 10, -4 }, { -1165, 10, -3 }, { 2027, 10, -3 }, { 24331, 10, -4 }, { 19976, 10, -4 }, { 12539, 10, -4 }, { 23651, 10, -4 }, { 19028, 10, -4 }, { 21474, 10, -4 }, { 22254, 10, -4 }, { 18921, 10, -4 }, { -14819, 10, -4 }, { -9253, 10, -4 }, { -26427, 10, -4 }, { -4878, 10, -4 }, { 5149, 10, -4 }, { -3677, 10, -4 }, { -29643, 10, -4 }, { -38279, 10, -4 }, { -29942, 10, -4 }, { -32277, 10, -4 }, { -38368, 10, -4 }, { -12877, 10, -4 }, { -28273, 10, -4 }, { -12589, 10, -4 }, { -15627, 10, -4 }, { -1579, 10, -4 }, { -21686, 10, -4 }, { -907, 10, -4 }, { 24851, 10, -4 }, { 7698, 10, -4 }, { -14501, 10, -4 }, { 26456, 10, -4 }, { 18284, 10, -4 }, { 10896, 10, -4 }, { 28322, 10, -4 }, { 16529, 10, -4 }, { 20926, 10, -4 }, { 26173, 10, -4 }, { 20132, 10, -4 }, { 26418, 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 "040E331D00000004" }, { 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 { 1110953, 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 { 60899, 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 { "10032420 55 17685525404023828312", "10816530 90 17911229526385940869", "12156800 1 17988061371123963310", "12355185 1 16681788476110939510", "12655364 131 18187934916386561254", "13642711 20 18046941249330175705", "17921350 177 17913735492713225077", "19319366 153 18189884340878653355", "20764821 26 17485346903725775413", "23419403 2 17619658081212634667", "27425 322 18044079383836025525", "3493558 16 17096094704689332506", "35225 105 17246372771144377151", "469060 322 17558861548149480846" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 66692, 10, -2 }, { 709, 10, -2 }, { 512, 10, -2 }, { 426, 10, -2 }, { 333, 10, -2 }, { 136, 10, -2 }, { -146, 10, -2 }, { -435, 10, -2 }, { -502, 10, -2 }, { -29, 10, -2 }, { 372, 10, -2 }, { -262, 10, -2 }, { 125, 10, -2 }, { -145, 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 { 1413658, 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 { 3687, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 4, 125, 103, 187, 92, 161, 151, 33, 122, 50, 75, 116, 164, 204, 39, 188, 98, 121, 42, 194, 119, 41, 226, 1, 162, 99, 193, 150, 215, 107, 70, 175, 202, 132, 84, 156, 197, 190, 225, 91, 5, 57, 133, 186, 135, 95, 210, 192, 81, 127, 140, 63, 203, 108, 130, 114, 31, 111, 23, 102, 221, 199, 223, 195, 100, 104, 171, 82, 66, 55, 185, 201, 182, 146, 18, 144, 173, 139, 64, 72, 101, 138, 181, 76, 198, 191, 78, 189, 205, 157, 213, 147, 32, 158, 219, 7, 134, 120, 153, 141, 13, 94, 177, 68, 216, 129, 176, 25, 69, 45, 79, 148, 165, 6, 128, 208, 209, 136, 155, 86, 118, 211, 154, 224, 106, 34, 167, 180, 124, 152, 93, 178, 24, 183, 172, 71, 214, 65, 184, 37, 117, 35, 112, 87, 160, 109, 97, 212, 217, 49, 38, 200, 16, 170, 206, 169, 123, 207, 2, 44, 179, 89, 77, 149, 51, 90, 15, 220, 40, 126, 174, 26, 27, 21, 166, 17, 85, 54, 145, 56, 80, 30, 142, 22, 20, 196, 60, 115, 113, 59, 10, 73, 62, 168, 19, 14, 28, 110, 159, 131, 43, 9, 47, 83, 61, 36, 58, 3, 96, 222, 48, 163, 74, 11, 67, 218, 137, 8, 46, 143, 12, 88, 105, 29, 53, 52 } } } } }, 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 { "46", "1 -0.43", "10 -0.62", "11 0.28", "15 0.3", "16 0.3", "17 0.78", "18 0.09", "19 0.54", "2 -0.57", "20 0.1", "21 -0.15", "22 0.1", "23 -0.14", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.41", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.72", "31 0.08", "32 0.14", "33 -0.15", "34 -0.15", "35 0.16", "4 -0.53", "49 0.37", "5 -0.73", "50 0.37", "51 0.15", "52 0.15", "53 0.15", "54 0.4", "55 0.4", "56 0.15", "57 0.15", "58 0.15", "6 -0.73", "62 0.15", "63 0.15", "64 0.15", "65 0.45", "7 -0.6", "8 -0.6", "9 -0.62" } }, { 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 { 12, 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 { "12", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 6 donor", "1 7 donor", "1 8 donor", "4 11 12 13 14 hydrophobe", "4 8 9 10 30 cation", "6 18 20 21 24 25 26 rings", "6 22 23 28 29 31 33 rings", "6 9 10 27 30 34 35 rings" } } }, count { heavy-atom 35, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 224 } } }