PC-Compounds ::= { { id { id cid 11614605 }, 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 { p, p, p, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, n, n, n, n, 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, 2, 2, 3, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 14, 15, 16, 17, 20, 21, 22, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 36, 36, 37, 37, 40, 40, 41, 41, 42, 42, 43, 43 }, aid2 { 10, 12, 16, 18, 11, 13, 17, 19, 12, 13, 22, 23, 32, 34, 33, 35, 28, 58, 29, 59, 30, 60, 31, 61, 36, 37, 38, 39, 68, 69, 44, 45, 70, 34, 38, 40, 35, 39, 41, 38, 44, 64, 39, 45, 65, 30, 32, 46, 31, 33, 47, 34, 48, 35, 49, 36, 50, 37, 51, 52, 53, 54, 55, 56, 57, 42, 62, 43, 63, 44, 66, 45, 67 }, order { single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, 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, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 28, above 6, top 30, bottom 32, below 46, parity clockwise, type tetrahedral }, tetrahedral { center 29, above 7, top 31, bottom 33, below 47, parity clockwise, type tetrahedral }, tetrahedral { center 30, above 8, top 34, bottom 28, below 48, parity counterclockwise, type tetrahedral }, tetrahedral { center 31, above 9, top 35, bottom 29, below 49, parity counterclockwise, type tetrahedral }, tetrahedral { center 32, above 4, top 28, bottom 36, below 50, parity clockwise, type tetrahedral }, tetrahedral { center 33, above 5, top 29, bottom 37, below 51, parity clockwise, type tetrahedral }, tetrahedral { center 34, above 4, top 24, bottom 30, below 52, parity clockwise, type tetrahedral }, tetrahedral { center 35, above 5, top 31, bottom 25, below 53, 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 { { 43555, 10, -4 }, { 38224, 10, -4 }, { 44667, 10, -4 }, { 1153, 10, -4 }, { -9846, 10, -4 }, { -8447, 10, -4 }, { 656, 10, -3 }, { -19807, 10, -4 }, { -20554, 10, -4 }, { 29255, 10, -4 }, { 23395, 10, -4 }, { 49435, 10, -4 }, { 41946, 10, -4 }, { -345, 10, -2 }, { -33897, 10, -4 }, { 52744, 10, -4 }, { 35427, 10, -4 }, { 43115, 10, -4 }, { 48299, 10, -4 }, { -12909, 10, -4 }, { -70626, 10, -4 }, { 58267, 10, -4 }, { 33228, 10, -4 }, { -11185, 10, -4 }, { -30754, 10, -4 }, { -23729, 10, -4 }, { -52174, 10, -4 }, { 185, 10, -4 }, { 1487, 10, -4 }, { -7778, 10, -4 }, { -12858, 10, -4 }, { 8922, 10, -4 }, { 391, 10, -4 }, { -10154, 10, -4 }, { -16681, 10, -4 }, { 21921, 10, -4 }, { 13344, 10, -4 }, { -23893, 10, -4 }, { -38534, 10, -4 }, { 305, 10, -4 }, { -36807, 10, -4 }, { 302, 10, -4 }, { -49822, 10, -4 }, { -12557, 10, -4 }, { -58615, 10, -4 }, { 5671, 10, -4 }, { 7893, 10, -4 }, { -183, 10, -3 }, { -14053, 10, -4 }, { 1107, 10, -3 }, { -2739, 10, -4 }, { -19148, 10, -4 }, { -12724, 10, -4 }, { 27915, 10, -4 }, { 20217, 10, -4 }, { 16383, 10, -4 }, { 11867, 10, -4 }, { -2877, 10, -4 }, { 5862, 10, -4 }, { -17464, 10, -4 }, { -19573, 10, -4 }, { 9819, 10, -4 }, { -30446, 10, -4 }, { -32752, 10, -4 }, { -57934, 10, -4 }, { 9473, 10, -4 }, { -54166, 10, -4 }, { 61782, 10, -4 }, { 33736, 10, -4 }, { 57755, 10, -4 } }, y { { 19201, 10, -4 }, { -27548, 10, -4 }, { -8752, 10, -4 }, { 22298, 10, -4 }, { -15705, 10, -4 }, { 48569, 10, -4 }, { -41403, 10, -4 }, { 47813, 10, -4 }, { -37962, 10, -4 }, { 22023, 10, -4 }, { -3057, 10, -3 }, { 6634, 10, -4 }, { -13169, 10, -4 }, { 18694, 10, -4 }, { 1112, 10, -4 }, { 31512, 10, -4 }, { -241, 10, -2 }, { 17393, 10, -4 }, { -38435, 10, -4 }, { -7489, 10, -4 }, { -9548, 10, -4 }, { -16618, 10, -4 }, { -11029, 10, -4 }, { 17453, 10, -4 }, { -12954, 10, -4 }, { 5666, 10, -4 }, { -4202, 10, -4 }, { 45965, 10, -4 }, { -28499, 10, -4 }, { 40672, 10, -4 }, { -26616, 10, -4 }, { 34018, 10, -4 }, { -25747, 10, -4 }, { 26229, 10, -4 }, { -14399, 10, -4 }, { 33483, 10, -4 }, { -20743, 10, -4 }, { 14309, 10, -4 }, { -4919, 10, -4 }, { 12058, 10, -4 }, { -19442, 10, -4 }, { 3833, 10, -4 }, { -18663, 10, -4 }, { 51, 10, -4 }, { -10476, 10, -4 }, { 55157, 10, -4 }, { -21063, 10, -4 }, { 41299, 10, -4 }, { -25269, 10, -4 }, { 33434, 10, -4 }, { -3476, 10, -3 }, { 25271, 10, -4 }, { -5339, 10, -4 }, { 42398, 10, -4 }, { 33058, 10, -4 }, { -11225, 10, -4 }, { -19156, 10, -4 }, { 51563, 10, -4 }, { -429, 10, -2 }, { 57138, 10, -4 }, { -39463, 10, -4 }, { 14711, 10, -4 }, { -25509, 10, -4 }, { 326, 10, -3 }, { 1516, 10, -4 }, { -3, 10, -3 }, { -23873, 10, -4 }, { 32513, 10, -4 }, { -31459, 10, -4 }, { -26144, 10, -4 } }, z { { -1425, 10, -4 }, { 1076, 10, -3 }, { -1089, 10, -3 }, { -9113, 10, -4 }, { 2075, 10, -4 }, { -19912, 10, -4 }, { -16932, 10, -4 }, { 4871, 10, -4 }, { -14846, 10, -4 }, { -8449, 10, -4 }, { 502, 10, -3 }, { -9694, 10, -4 }, { 4399, 10, -4 }, { 11006, 10, -4 }, { -26691, 10, -4 }, { -6498, 10, -4 }, { 26313, 10, -4 }, { 13467, 10, -4 }, { 8483, 10, -4 }, { 42196, 10, -4 }, { -963, 10, -4 }, { -14709, 10, -4 }, { -20328, 10, -4 }, { 10142, 10, -4 }, { -8298, 10, -4 }, { 26533, 10, -4 }, { -13862, 10, -4 }, { -8847, 10, -4 }, { -14287, 10, -4 }, { 2892, 10, -4 }, { -18777, 10, -4 }, { -12422, 10, -4 }, { 656, 10, -4 }, { -1167, 10, -4 }, { -10539, 10, -4 }, { -4507, 10, -4 }, { 6799, 10, -4 }, { 15506, 10, -4 }, { -16989, 10, -4 }, { 15806, 10, -4 }, { 2422, 10, -4 }, { 26317, 10, -4 }, { 5276, 10, -4 }, { 32518, 10, -4 }, { -3312, 10, -4 }, { -6605, 10, -4 }, { -19165, 10, -4 }, { 12085, 10, -4 }, { -29557, 10, -4 }, { -23151, 10, -4 }, { 6076, 10, -4 }, { -7372, 10, -4 }, { -15297, 10, -4 }, { -6642, 10, -4 }, { 6282, 10, -4 }, { 2335, 10, -4 }, { 175, 10, -2 }, { -27301, 10, -4 }, { -26515, 10, -4 }, { 6318, 10, -4 }, { -5314, 10, -4 }, { 11447, 10, -4 }, { 8772, 10, -4 }, { 30542, 10, -4 }, { -19977, 10, -4 }, { 30586, 10, -4 }, { 13717, 10, -4 }, { -282, 10, -3 }, { 32574, 10, -4 }, { -16988, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00B1398D00000001" }, { 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 { 524351, 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 { 132048, 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 { "10670039 82 18200317602773560974", "10675989 125 18265052629437367156", "11578080 2 15143727010679707943", "12156800 1 17255347745290677176", "13165054 189 17692834592507063953", "1361 2 18336550516037267160", "13642711 20 17604417617401320571", "14840074 17 18271254905820152747", "15001296 14 18340486789023048611", "20764821 26 18193839245918498188", "463206 1 18050851323237725292", "469060 322 18269568156320429971" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 80032, 10, -2 }, { 1078, 10, -2 }, { 646, 10, -2 }, { 277, 10, -2 }, { 54, 10, -2 }, { 465, 10, -2 }, { -224, 10, -2 }, { -514, 10, -2 }, { 242, 10, -2 }, { -32, 10, -1 }, { 219, 10, -2 }, { 9, 10, -1 }, { -6, 10, -1 }, { -176, 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 { 164881, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 4603, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 18, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 122, 183, 130, 192, 152, 13, 129, 108, 140, 99, 136, 37, 127, 172, 185, 5, 123, 83, 168, 18, 16, 166, 149, 45, 104, 8, 159, 170, 184, 181, 39, 72, 137, 94, 133, 6, 27, 182, 171, 10, 150, 56, 160, 158, 144, 63, 116, 113, 161, 14, 36, 191, 12, 151, 97, 163, 52, 54, 19, 188, 193, 187, 146, 157, 77, 48, 93, 3, 121, 126, 71, 189, 169, 80, 91, 145, 2, 84, 190, 15, 86, 101, 82, 38, 179, 111, 186, 148, 117, 22, 96, 103, 67, 11, 155, 31, 98, 180, 57, 9, 139, 20, 125, 24, 40, 132, 66, 143, 176, 178, 76, 119, 167, 114, 29, 138, 141, 164, 34, 70, 120, 49, 58, 142, 61, 107, 23, 73, 47, 154, 134, 59, 50, 131, 128, 109, 175, 147, 88, 7, 89, 102, 112, 115, 26, 79, 4, 44, 78, 41, 95, 87, 156, 65, 173, 90, 25, 60, 53, 46, 118, 81, 51, 55, 21, 75, 165, 135, 177, 17, 62, 35, 74, 69, 106, 92, 174, 85, 42, 110, 32, 43, 162, 64, 33, 30, 153, 68, 100, 105, 28, 124 } } } } }, 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 { "58", "1 1.51", "10 -0.55", "11 -0.55", "12 -0.54", "13 -0.54", "14 -0.57", "15 -0.57", "16 -0.77", "17 -0.77", "18 -0.7", "19 -0.7", "2 1.51", "20 -0.57", "21 -0.57", "22 -0.77", "23 -0.7", "24 -0.47", "25 -0.47", "26 -0.49", "27 -0.49", "28 0.28", "29 0.28", "3 1.51", "30 0.28", "31 0.28", "32 0.28", "33 0.28", "34 0.58", "35 0.58", "36 0.28", "37 0.28", "38 0.69", "39 0.69", "4 -0.56", "40 -0.04", "41 -0.04", "42 -0.14", "43 -0.14", "44 0.62", "45 0.62", "5 -0.56", "58 0.4", "59 0.4", "6 -0.68", "60 0.4", "61 0.4", "62 0.15", "63 0.15", "64 0.37", "65 0.37", "66 0.15", "67 0.15", "68 0.5", "69 0.5", "7 -0.68", "70 0.5", "8 -0.68", "9 -0.68" } }, { 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 { 14, 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 { "26", "1 14 acceptor", "1 15 acceptor", "1 16 acceptor", "1 17 acceptor", "1 18 acceptor", "1 19 acceptor", "1 20 acceptor", "1 21 acceptor", "1 22 acceptor", "1 23 acceptor", "1 26 donor", "1 27 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 8 donor", "1 9 acceptor", "1 9 donor", "5 4 28 30 32 34 rings", "5 5 29 31 33 35 rings", "6 24 26 38 40 42 44 rings", "6 25 27 39 41 43 45 rings" } } }, count { heavy-atom 45, 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 } } }