PC-Compounds ::= { { id { id cid 70739929 }, 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 }, element { 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, 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, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 25, 29, 27, 30, 8, 9, 11, 6, 10, 12, 14, 18, 7, 8, 31, 9, 32, 33, 34, 35, 36, 37, 13, 38, 39, 40, 41, 42, 43, 44, 45, 14, 15, 17, 16, 46, 18, 19, 21, 22, 20, 24, 47, 23, 48, 25, 49, 26, 50, 24, 28, 51, 27, 27, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, order { single, single, single, single, single, single, single, single, single, single, 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, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 8, below 31, parity any, 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 }, conformers { { x { { -25401, 10, -4 }, { -32805, 10, -4 }, { -43717, 10, 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}, { -42015, 10, -4 }, { -31973, 10, -4 }, { -42504, 10, -4 }, { -44964, 10, -4 }, { -38241, 10, -4 }, { -28027, 10, -4 } }, y { { -22033, 10, -4 }, { -36716, 10, -4 }, { 3023, 10, -3 }, { 19105, 10, -4 }, { -10323, 10, -4 }, { 25504, 10, -4 }, { 16963, 10, -4 }, { 27905, 10, -4 }, { 19854, 10, -4 }, { 15808, 10, -4 }, { 30185, 10, -4 }, { 27689, 10, -4 }, { 9157, 10, -4 }, { -4056, 10, -4 }, { 16395, 10, -4 }, { 10288, 10, -4 }, { -12476, 10, -4 }, { -3274, 10, -4 }, { 17342, 10, -4 }, { -9335, 10, -4 }, { -13229, 10, -4 }, { -19854, 10, -4 }, { -2325, 10, -4 }, { 11031, 10, -4 }, { -2136, 10, -3 }, { -27983, 10, -4 }, { -28737, 10, -4 }, { -9187, 10, -4 }, { -12643, 10, -4 }, { -43924, 10, -4 }, { 35131, 10, -4 }, { 19543, 10, -4 }, { 623, 10, -3 }, { 36683, 10, -4 }, { 19156, 10, -4 }, { 10642, 10, -4 }, { 23334, 10, -4 }, { 24871, 10, -4 }, { 9141, 10, -4 }, { 38218, 10, -4 }, { 32022, 10, -4 }, { 20691, 10, -4 }, { 22566, 10, -4 }, { 36973, 10, -4 }, { 30394, 10, -4 }, { 26848, 10, -4 }, { 27799, 10, -4 }, { -19807, 10, -4 }, { -7537, 10, -4 }, { -19368, 10, -4 }, { 16625, 10, -4 }, { -3342, 10, -3 }, { -204, 10, -3 }, { -16396, 10, -4 }, { -14477, 10, -4 }, { -15531, 10, -4 }, { -2641, 10, -4 }, { -12608, 10, -4 }, { -49734, 10, -4 }, { -37175, 10, -4 }, { -51098, 10, -4 } }, z { { -20916, 10, -4 }, { 1489, 10, -4 }, { -35, 10, -3 }, { -45, 10, -3 }, { -712, 10, -4 }, { 3786, 10, -4 }, { 13509, 10, -4 }, { -7699, 10, -4 }, { 9994, 10, -4 }, { 11108, 10, -4 }, { -8989, 10, -4 }, { -9752, 10, -4 }, { 6983, 10, -4 }, { 3049, 10, -4 }, { 7055, 10, -4 }, { 3231, 10, -4 }, { 2619, 10, -4 }, { -633, 10, -4 }, { 3197, 10, -4 }, { -4429, 10, -4 }, { -9042, 10, -4 }, { 1386, 10, -3 }, { -4465, 10, -4 }, { -649, 10, -4 }, { -9462, 10, -4 }, { 13441, 10, -4 }, { 1779, 10, -4 }, { -8603, 10, -4 }, { -22351, 10, -4 }, { 13402, 10, -4 }, { 8674, 10, -4 }, { 23917, 10, -4 }, { 12171, 10, -4 }, { -13679, 10, -4 }, { -14274, 10, -4 }, { 634, 10, -3 }, { 18729, 10, -4 }, { 16907, 10, -4 }, { 18168, 10, -4 }, { -16404, 10, -4 }, { -3135, 10, -4 }, { -14329, 10, -4 }, { -14148, 10, -4 }, { -5029, 10, -4 }, { -18437, 10, -4 }, { 10084, 10, -4 }, { 6171, 10, -4 }, { -7427, 10, -4 }, { -17872, 10, -4 }, { 23023, 10, -4 }, { -602, 10, -4 }, { 22543, 10, -4 }, { -12423, 10, -4 }, { -16622, 10, -4 }, { -77, 10, -4 }, { -31042, 10, -4 }, { -24077, 10, -4 }, { -13511, 10, -4 }, { 11386, 10, -4 }, { 21707, 10, -4 }, { 15944, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043767D900000001" }, { 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 { 1107626, 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 { 45708, 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 { "10119406 146 18055084168480554358", "10688039 33 18120380018977765299", "1100329 8 18048873001208965218", "11007060 377 18272082773567482257", "11115154 58 17699826700580216415", "11488393 25 17695074292753608523", "11991303 11 18259991439769259415", "12156800 1 18122661407047629693", "12293681 25 17558857025780877670", "12293681 4 18265891539972213239", "12422481 6 17985577613017045355", "12788726 201 18338501058265179123", "13540713 4 18272649100061166864", "140371 6 17685496842280423816", "14713325 29 18411704309086261315", "14790565 3 18123473782637360520", "14866123 147 18409449171908777778", "14931854 50 18196342950111873317", "15064986 266 18411425037970449676", "15082195 135 18265891548863127468", "15131766 46 15866360227466301636", "15276724 80 18195536006480695600", "15629462 23 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doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5907, 10, -1 }, { 1261, 10, -2 }, { 491, 10, -2 }, { 145, 10, -2 }, { 1796, 10, -2 }, { 242, 10, -2 }, { 39, 10, -2 }, { -369, 10, -2 }, { 287, 10, -2 }, { -931, 10, -2 }, { -64, 10, -2 }, { -159, 10, -2 }, { 63, 10, -2 }, { 85, 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 { 1279065, 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 { 3284, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 139, 119, 133, 87, 101, 127, 141, 152, 113, 61, 82, 114, 89, 40, 135, 99, 102, 118, 149, 100, 143, 4, 41, 83, 97, 108, 110, 105, 126, 103, 131, 146, 48, 16, 120, 151, 138, 104, 27, 147, 28, 142, 136, 117, 95, 154, 81, 140, 125, 130, 39, 124, 32, 111, 70, 21, 132, 60, 13, 107, 3, 84, 155, 72, 11, 78, 129, 153, 38, 123, 30, 56, 93, 137, 45, 76, 69, 58, 96, 31, 59, 47, 17, 23, 12, 37, 109, 2, 20, 116, 92, 88, 14, 115, 77, 79, 80, 148, 122, 35, 106, 85, 24, 98, 145, 57, 49, 15, 42, 64, 33, 68, 71, 52, 74, 10, 9, 7, 86, 150, 91, 67, 73, 144, 66, 46, 29, 128, 8, 51, 134, 6, 121, 90, 44, 26, 94, 50, 65, 18, 5, 34, 19, 75, 43, 55, 62, 112, 63, 54, 25, 53, 36, 22 } } } } }, 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 { "34", "1 -0.36", "10 0.41", "11 0.27", "12 0.27", "13 -0.14", "14 0.31", "15 -0.15", "18 0.31", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.14", "24 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