PC-Compounds ::= { { id { id cid 46505422 }, 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, 71, 72, 73, 74, 75, 76, 77 }, element { s, o, o, o, o, o, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 21, 21, 21, 22, 22, 22, 23, 23, 25, 25, 26, 26, 27, 27, 28, 28, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36, 36, 36, 37, 37, 37, 39, 39, 39, 40, 40, 40 }, aid2 { 20, 19, 24, 29, 36, 38, 39, 38, 12, 13, 14, 15, 16, 20, 17, 18, 22, 19, 20, 23, 24, 30, 61, 15, 41, 42, 17, 43, 44, 18, 45, 46, 47, 48, 19, 21, 49, 50, 51, 52, 53, 24, 54, 55, 56, 57, 58, 25, 26, 27, 59, 28, 60, 29, 62, 29, 63, 31, 32, 33, 64, 34, 65, 35, 66, 35, 67, 38, 37, 68, 69, 70, 71, 72, 40, 73, 74, 75, 76, 77 }, order { double, double, double, single, single, single, single, 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, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 16, above 8, top 19, bottom 21, below 49, 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, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77 }, conformers { { x { { 16465, 10, -4 }, { 2154, 10, -4 }, { 8939, 10, -4 }, { -35705, 10, -4 }, { -66867, 10, -4 }, { -5748, 10, -3 }, { 60798, 10, -4 }, { 24608, 10, -4 }, { 88811, 10, -4 }, { 6141, 10, -4 }, { -678, 10, -3 }, { 48956, 10, -4 }, { 71216, 10, -4 }, { 65964, 10, -4 }, { 36599, 10, -4 }, { 20453, 10, -4 }, { 83641, 10, -4 }, { 78394, 10, -4 }, { 8358, 10, -4 }, { 15722, 10, -4 }, { 1655, 10, -3 }, { 100642, 10, -4 }, { -4569, 10, -4 }, { 5985, 10, -4 }, { -16343, 10, -4 }, { -3258, 10, -4 }, { -26805, 10, -4 }, { -1372, 10, -3 }, { -25493, 10, -4 }, { -19164, 10, -4 }, { -19423, 10, -4 }, { -31111, 10, -4 }, { -31632, 10, -4 }, { -43318, 10, -4 }, { -43579, 10, -4 }, { -37024, 10, -4 }, { -51605, 10, -4 }, { -56301, 10, -4 }, { -79976, 10, -4 }, { -90244, 10, -4 }, { 47287, 10, -4 }, { 50199, 10, -4 }, { 67488, 10, -4 }, { 73975, 10, -4 }, { 6846, 10, -3 }, { 5846, 10, -3 }, { 35355, 10, -4 }, { 37558, 10, -4 }, { 28266, 10, -4 }, { 91295, 10, -4 }, { 81191, 10, -4 }, { 75614, 10, -4 }, { 82171, 10, -4 }, { 25204, 10, -4 }, { 12883, 10, -4 }, { 108553, 10, -4 }, { 104729, 10, -4 }, { 98469, 10, -4 }, { -1805, 10, -3 }, { 6001, 10, -4 }, { -7545, 10, -4 }, { -36001, 10, -4 }, { -12119, 10, -4 }, { -10608, 10, -4 }, { -3104, 10, -3 }, { -31623, 10, -4 }, { -52365, 10, -4 }, { -31085, 10, -4 }, { -33753, 10, -4 }, { -52974, 10, -4 }, { -57698, 10, -4 }, { -5542, 10, -3 }, { -81255, 10, -4 }, { -81189, 10, -4 }, { -88954, 10, -4 }, { -89019, 10, -4 }, { -100401, 10, -4 } }, y { { 14719, 10, -4 }, { 8206, 10, -4 }, { -25724, 10, -4 }, { 50631, 10, -4 }, { -25964, 10, -4 }, { -34839, 10, -4 }, { -2361, 10, -4 }, { 1647, 10, -4 }, { -9511, 10, -4 }, { 14202, 10, -4 }, { -18313, 10, -4 }, { 387, 10, -3 }, { 7651, 10, -4 }, { -1299, 10, -3 }, { -4547, 10, -4 }, { -158, 10, -3 }, { 1122, 10, -4 }, { -19519, 10, -4 }, { 7414, 10, -4 }, { 10555, 10, -4 }, { -16148, 10, -4 }, { -15749, 10, -4 }, { 2353, 10, -3 }, { -20703, 10, -4 }, { 21857, 10, -4 }, { 3431, 10, -3 }, { 30964, 10, -4 }, { 43418, 10, -4 }, { 41746, 10, -4 }, { -21138, 10, -4 }, { -27001, 10, -4 }, { -18073, 10, -4 }, { -29798, 10, -4 }, { -20871, 10, -4 }, { -26732, 10, -4 }, { 57016, 10, -4 }, { 60325, 10, -4 }, { -29657, 10, -4 }, { -28341, 10, -4 }, { -23626, 10, -4 }, { 13749, 10, -4 }, { 567, 10, -3 }, { 15176, 10, -4 }, { 12904, 10, -4 }, { -9048, 10, -4 }, { -20842, 10, -4 }, { -5715, 10, -4 }, { -14635, 10, -4 }, { 1539, 10, -4 }, { 8862, 10, -4 }, { -2812, 10, -4 }, { -24784, 10, -4 }, { -2704, 10, -3 }, { -22773, 10, -4 }, { -1779, 10, -3 }, { -8321, 10, -4 }, { -23364, 10, -4 }, { -20483, 10, -4 }, { 13365, 10, -4 }, { 36795, 10, -4 }, { -14083, 10, -4 }, { 29548, 10, -4 }, { 51952, 10, -4 }, { -29652, 10, -4 }, { -13493, 10, -4 }, { -34366, 10, -4 }, { -18309, 10, -4 }, { 66222, 10, -4 }, { 50506, 10, -4 }, { 65342, 10, -4 }, { 51227, 10, -4 }, { 66826, 10, -4 }, { -3906, 10, -3 }, { -22839, 10, -4 }, { -12958, 10, -4 }, { -28914, 10, -4 }, { -25296, 10, -4 } }, z { { 19443, 10, -4 }, { -28816, 10, -4 }, { 2222, 10, -4 }, { -506, 10, -4 }, { 3478, 10, -4 }, { 22531, 10, -4 }, { 5409, 10, -4 }, { -3187, 10, -4 }, { 5454, 10, -4 }, { -6364, 10, -4 }, { -13582, 10, -4 }, { -469, 10, -4 }, { 8, 10, -1 }, { -3302, 10, -4 }, { 2356, 10, -4 }, { -16672, 10, -4 }, { 14156, 10, -4 }, { 2842, 10, -4 }, { -18273, 10, -4 }, { 32, 10, -2 }, { -18521, 10, -4 }, { 11348, 10, -4 }, { -4862, 10, -4 }, { -8572, 10, -4 }, { -12152, 10, -4 }, { 3893, 10, -4 }, { -1069, 10, -3 }, { 5356, 10, -4 }, { -1936, 10, -4 }, { -7344, 10, -4 }, { 5311, 10, -4 }, { -13858, 10, -4 }, { 1145, 10, -3 }, { -7718, 10, -4 }, { 4937, 10, -4 }, { 12185, 10, -4 }, { 14549, 10, -4 }, { 11347, 10, -4 }, { 8717, 10, -4 }, { -1359, 10, -4 }, { 4032, 10, -4 }, { -11227, 10, -4 }, { 15056, 10, -4 }, { -1245, 10, -4 }, { -13249, 10, -4 }, { -4722, 10, -4 }, { 13174, 10, -4 }, { -1717, 10, -4 }, { -23675, 10, -4 }, { 15496, 10, -4 }, { 24116, 10, -4 }, { 12074, 10, -4 }, { -4192, 10, -4 }, { -17404, 10, -4 }, { -28734, 10, -4 }, { 12859, 10, -4 }, { 4613, 10, -4 }, { 20992, 10, -4 }, { -1868, 10, -3 }, { 8922, 10, -4 }, { -22806, 10, -4 }, { -16303, 10, -4 }, { 11881, 10, -4 }, { 10975, 10, -4 }, { -23717, 10, -4 }, { 21313, 10, -4 }, { -1316, 10, -3 }, { 12216, 10, -4 }, { 20391, 10, -4 }, { 2417, 10, -3 }, { 14409, 10, -4 }, { 6606, 10, -4 }, { 10588, 10, -4 }, { 18112, 10, -4 }, { -3467, 10, -4 }, { -10869, 10, -4 }, { 2332, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C59DCE00000003" }, { 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 { 1247544, 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 { 60901, 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 { "10985338 8 11886024634163233846", "11456790 92 18187939430239057427", "12539745 222 18040428880809002734", "12977781 61 17914631466458263182", "13540713 4 17987247625356510030", "14400156 188 17971196073687712419", "14725015 67 18339922714194501347", "15064986 266 18342451514530957260", "15131766 46 16053202545040773080", "15320295 40 18201720704438727531", "19301679 30 18409735058313104678", "19611394 137 18413666911735698224", 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Scientific Software", release "2019.06.18" }, value fval { 4417, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 98, 12, 11, 41, 68, 93, 61, 19, 100, 88, 14, 38, 95, 27, 62, 58, 25, 54, 51, 49, 35, 78, 71, 22, 52, 44, 89, 21, 24, 18, 10, 16, 57, 79, 70, 55, 74, 99, 73, 92, 96, 56, 87, 29, 13, 60, 45, 90, 47, 20, 43, 86, 48, 6, 97, 36, 81, 94, 9, 30, 83, 66, 53, 65, 17, 72, 75, 39, 80, 59, 40, 4, 77, 91, 5, 1, 26, 67, 7, 82, 34, 76, 46, 84, 69, 37, 31, 2, 63, 23, 50, 15, 33, 8, 42, 64, 32, 85, 28 } } } } }, 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 { "47", "1 -0.38", "10 -0.24", "11 -0.55", "12 0.27", "13 0.27", "14 0.27", "15 0.3", "16 0.36", "17 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26 27 28 29 rings", "6 30 31 32 33 34 35 rings", "6 7 9 13 14 17 18 rings" } } }, count { heavy-atom 40, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 8 } } }