PC-Compounds ::= { { id { id cid 52918503 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 12, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 27, 28, 29, 31, 31, 31, 32, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36 }, aid2 { 11, 13, 30, 8, 9, 11, 11, 12, 13, 22, 34, 35, 23, 30, 57, 10, 16, 15, 37, 38, 13, 17, 14, 39, 40, 19, 20, 25, 26, 21, 41, 24, 42, 22, 23, 43, 44, 28, 47, 29, 48, 24, 49, 45, 46, 50, 51, 52, 32, 53, 33, 54, 28, 29, 30, 55, 56, 32, 33, 36, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, 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, 66, 67, 68 }, conformers { { x { { 16479, 10, -4 }, { 28798, 10, -4 }, { -50709, 10, -4 }, { 30853, 10, -4 }, { 22177, 10, -4 }, { -58064, 10, -4 }, { -44936, 10, -4 }, { 38153, 10, -4 }, { 31857, 10, -4 }, { 37449, 10, -4 }, { 22728, 10, -4 }, { 13552, 10, -4 }, { 29167, 10, -4 }, { -948, 10, -4 }, { 23607, 10, -4 }, { 46205, 10, -4 }, { 44573, 10, -4 }, { -62611, 10, -4 }, { -5348, 10, -4 }, { -10019, 10, -4 }, { 53303, 10, -4 }, { -53613, 10, -4 }, { -58368, 10, -4 }, { 52488, 10, -4 }, { 29727, 10, -4 }, { 9822, 10, -4 }, { -27892, 10, -4 }, { -18819, 10, -4 }, { -23491, 10, -4 }, { -41935, 10, -4 }, { 8275, 10, -4 }, { 22061, 10, -4 }, { 2157, 10, -4 }, { -54273, 10, -4 }, { -52488, 10, -4 }, { 83, 10, -4 }, { 42405, 10, -4 }, { 28264, 10, -4 }, { 15265, 10, -4 }, { 1625, 10, -3 }, { 47751, 10, -4 }, { 44078, 10, -4 }, { -62857, 10, -4 }, { -72906, 10, -4 }, { -54077, 10, -4 }, { -4312, 10, -3 }, { 1522, 10, -4 }, { -6741, 10, -4 }, { 59551, 10, -4 }, { -65316, 10, -4 }, { -58614, 10, -4 }, { 58015, 10, -4 }, { 40403, 10, -4 }, { 4847, 10, -4 }, { -21866, 10, -4 }, { -3039, 10, -3 }, { -37458, 10, -4 }, { 26933, 10, -4 }, { -8575, 10, -4 }, { -43435, 10, -4 }, { -5754, 10, -3 }, { -59159, 10, -4 }, { -5605, 10, -3 }, { -41527, 10, -4 }, { -5579, 10, -3 }, { -114, 10, -4 }, { -10217, 10, -4 }, { 4165, 10, -4 } }, y { { -1032, 10, -3 }, { -33688, 10, -4 }, { -26241, 10, -4 }, { -229, 10, -4 }, { -22085, 10, -4 }, { 27247, 10, -4 }, { -13979, 10, -4 }, { -79, 10, -3 }, { 118, 10, -2 }, { -12186, 10, -4 }, { -10815, 10, -4 }, { -33122, 10, -4 }, { -23624, 10, -4 }, { -30192, 10, -4 }, { 23085, 10, -4 }, { 9881, 10, -4 }, { -12959, 10, -4 }, { 3089, 10, -4 }, { -27572, 10, -4 }, { -30092, 10, -4 }, { 9132, 10, -4 }, { 14995, 10, -4 }, { -10091, 10, -4 }, { -2288, 10, -4 }, { 35102, 10, -4 }, { 21565, 10, -4 }, { -2475, 10, -3 }, { -24852, 10, -4 }, { -27371, 10, -4 }, { -21904, 10, -4 }, { 44076, 10, -4 }, { 45597, 10, -4 }, { 3206, 10, -3 }, { 27226, 10, -4 }, { 38995, 10, -4 }, { 55304, 10, -4 }, { 14484, 10, -4 }, { 9702, 10, -4 }, { -34935, 10, -4 }, { -42413, 10, -4 }, { 18874, 10, -4 }, { -218, 10, -2 }, { 1533, 10, -4 }, { 531, 10, -3 }, { 16228, 10, -4 }, { 12854, 10, -4 }, { -27751, 10, -4 }, { -32102, 10, -4 }, { 17448, 10, -4 }, { -18045, 10, -4 }, { -9215, 10, -4 }, { -2901, 10, -4 }, { 36598, 10, -4 }, { 12323, 10, -4 }, { -23196, 10, -4 }, { -27293, 10, -4 }, { -10108, 10, -4 }, { 54927, 10, -4 }, { 30749, 10, -4 }, { 26337, 10, -4 }, { 36517, 10, -4 }, { 19138, 10, -4 }, { 48206, 10, -4 }, { 39035, 10, -4 }, { 39404, 10, -4 }, { 54881, 10, -4 }, { 54846, 10, -4 }, { 6499, 10, -3 } }, z { { 24857, 10, -4 }, { -13393, 10, -4 }, { 7717, 10, -4 }, { 9781, 10, -4 }, { 5707, 10, -4 }, { -5207, 10, -4 }, { -11098, 10, -4 }, { -2454, 10, -4 }, { 18044, 10, -4 }, { -10479, 10, -4 }, { 14201, 10, -4 }, { 9852, 10, -4 }, { -6347, 10, -4 }, { 7286, 10, -4 }, { 12564, 10, -4 }, { -6822, 10, -4 }, { -22551, 10, -4 }, { -8304, 10, -4 }, { -5689, 10, -4 }, { 17882, 10, -4 }, { -18836, 10, -4 }, { -11736, 10, -4 }, { -14753, 10, -4 }, { -26701, 10, -4 }, { 8997, 10, -4 }, { 1107, 10, -3 }, { 2528, 10, -4 }, { -8068, 10, -4 }, { 15502, 10, -4 }, { 42, 10, -4 }, { 2438, 10, -4 }, { 3934, 10, -4 }, { 6007, 10, -4 }, { 8935, 10, -4 }, { -11935, 10, -4 }, { -297, 10, -3 }, { 19388, 10, -4 }, { 28198, 10, -4 }, { 20538, 10, -4 }, { 4697, 10, -4 }, { -104, 10, -3 }, { -28854, 10, -4 }, { 2542, 10, -4 }, { -11388, 10, -4 }, { -22641, 10, -4 }, { -9337, 10, -4 }, { -14097, 10, -4 }, { 28046, 10, -4 }, { -21967, 10, -4 }, { -11848, 10, -4 }, { -25667, 10, -4 }, { -36026, 10, -4 }, { 10331, 10, -4 }, { 13856, 10, -4 }, { -18359, 10, -4 }, { 23901, 10, -4 }, { -16753, 10, -4 }, { 1228, 10, -4 }, { 4888, 10, -4 }, { 10331, 10, -4 }, { 1375, 10, -3 }, { 14447, 10, -4 }, { -7187, 10, -4 }, { -11761, 10, -4 }, { -22375, 10, -4 }, { -13906, 10, -4 }, { 729, 10, -4 }, { 11, 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 "032778E700000001" }, { 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 { 953507, 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 { 45696, 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 { "10256941 240 15182868868039004689", "10439779 11 18266152059101425834", "10556698 54 18410847768443304213", "11445158 3 17046039554342661698", "11828042 226 18120926211093366149", "12128747 34 18412544336328449261", "13627167 48 18265908028108673337", "14347329 18 18040156231568143775", "14537116 161 18341885248424868997", "15210252 30 18261679263596699788", "15320291 9 17688299506152172693", "15406563 228 17468759585388571940", "15975801 100 17531520967253598780", "16988056 13 18270403922628096420", "18365409 1 17618786856351441158", "20764821 26 18047448068614695233", "21133410 62 18117293462880707825", "21857420 4 18411704313803131484", "21987440 362 17688025731814843764", "22019808 48 17046830743137751593", "24941158 1 16486108734647571800", "325973 47 18120644997460215705", "3552219 110 17388223855627622570", "4066623 53 18342458089450914294", "437795 70 18272379641648420493", "46194498 28 17766854088370479006", "5081480 168 17912396365287065238", "508180 173 18342463637968288674", "5776283 40 18264215879481807508" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 70333, 10, -2 }, { 1363, 10, -2 }, { 728, 10, -2 }, { 207, 10, -2 }, { 1778, 10, -2 }, { 78, 10, -1 }, { 29, 10, -2 }, { 343, 10, -2 }, { 829, 10, -2 }, { 235, 10, -2 }, { -118, 10, -2 }, { -191, 10, -2 }, { -69, 10, -2 }, { 234, 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 { 1509467, 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 { 3879, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 174, 48, 203, 90, 220, 165, 186, 58, 44, 241, 240, 201, 214, 191, 196, 232, 148, 164, 83, 233, 202, 234, 170, 181, 142, 109, 61, 185, 235, 178, 89, 145, 225, 114, 207, 177, 35, 102, 231, 73, 150, 226, 84, 139, 152, 205, 76, 111, 218, 182, 51, 94, 86, 157, 137, 40, 129, 228, 212, 236, 30, 151, 141, 134, 36, 197, 169, 227, 97, 156, 168, 93, 24, 223, 193, 113, 204, 188, 213, 18, 123, 77, 23, 125, 78, 133, 105, 154, 183, 68, 229, 33, 115, 49, 144, 62, 104, 43, 200, 128, 127, 180, 135, 222, 47, 147, 132, 124, 210, 118, 45, 107, 208, 74, 162, 194, 66, 239, 46, 87, 27, 215, 130, 175, 91, 88, 184, 173, 199, 64, 160, 34, 106, 230, 163, 82, 209, 116, 198, 190, 206, 189, 217, 12, 126, 71, 176, 50, 67, 108, 120, 122, 56, 101, 121, 7, 136, 98, 221, 131, 219, 39, 57, 2, 167, 216, 119, 63, 103, 117, 96, 80, 161, 95, 99, 79, 41, 29, 65, 224, 37, 242, 20, 92, 158, 159, 10, 179, 172, 31, 155, 140, 54, 100, 19, 15, 171, 3, 32, 26, 42, 149, 5, 187, 70, 21, 4, 60, 22, 237, 195, 28, 11, 138, 55, 166, 72, 25, 153, 238, 9, 143, 69, 110, 146, 8, 59, 16, 81, 85, 75, 38, 53, 211, 17, 192, 13, 112, 6, 52, 14 } } } } }, 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 -0.57", "10 0.09", "11 0.69", "12 0.44", "13 0.54", "14 -0.14", "15 -0.14", "16 -0.15", "17 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.27", "23 0.3", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.09", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.54", "31 -0.14", "32 -0.15", "33 -0.15", "34 0.27", "35 0.27", "36 0.14", "4 -0.48", "41 0.15", "42 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.42", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.37", "58 0.15", "59 0.15", "6 -0.81", "7 -0.73", "8 0.12", "9 0.44" } }, { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 6 cation", "1 7 donor", "6 14 19 20 27 28 29 rings", "6 15 25 26 31 32 33 rings", "6 4 5 8 10 11 13 rings", "6 8 10 16 17 21 24 rings" } } }, count { heavy-atom 36, 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 2 } } }