PC-Compounds ::= { { id { id cid 16046196 }, 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 }, element { cl, 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, 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, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 13, 13, 14, 15, 15, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 27, 11, 25, 11, 12, 37, 14, 18, 41, 16, 18, 22, 25, 46, 9, 10, 11, 32, 10, 33, 34, 35, 36, 13, 15, 14, 38, 16, 17, 39, 17, 40, 19, 20, 21, 23, 42, 24, 43, 23, 24, 44, 45, 26, 27, 28, 29, 30, 47, 31, 48, 31, 49, 50 }, order { single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, double, 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 }, conformers { { x { { 69943, 10, -4 }, { -64932, 10, -4 }, { 47701, 10, -4 }, { -69233, 10, -4 }, { -19992, 10, -4 }, { -17909, 10, -4 }, { 4443, 10, -3 }, { -87275, 10, -4 }, { -92733, 10, -4 }, { -95355, 10, -4 }, { -7254, 10, -3 }, { -56509, 10, -4 }, { -45251, 10, -4 }, { -32805, 10, -4 }, { -55256, 10, -4 }, { -31236, 10, -4 }, { -42655, 10, -4 }, { -11457, 10, -4 }, { 2872, 10, -4 }, { 10913, 10, -4 }, { 868, 10, -3 }, { 30574, 10, -4 }, { 24765, 10, -4 }, { 22532, 10, -4 }, { 51977, 10, -4 }, { 66659, 10, -4 }, { 75363, 10, -4 }, { 71092, 10, -4 }, { 89064, 10, -4 }, { 84793, 10, -4 }, { 93779, 10, -4 }, { -91881, 10, -4 }, { -100995, 10, -4 }, { -85996, 10, -4 }, { -90446, 10, -4 }, { -105371, 10, -4 }, { -7698, 10, -3 }, { -45455, 10, -4 }, { -64107, 10, -4 }, { -41785, 10, -4 }, { -1746, 10, -3 }, { 6587, 10, -4 }, { 2704, 10, -4 }, { 30911, 10, -4 }, { 2627, 10, -3 }, { 49579, 10, -4 }, { 64211, 10, -4 }, { 962, 10, -2 }, { 88467, 10, -4 }, { 104447, 10, -4 } }, y { { -14439, 10, -4 }, { -21151, 10, -4 }, { -18564, 10, -4 }, { 861, 10, -4 }, { -4, 10, -4 }, { 21073, 10, -4 }, { 4251, 10, -4 }, { -1464, 10, -3 }, { -26178, 10, -4 }, { -12133, 10, -4 }, { -12071, 10, -4 }, { 6392, 10, -4 }, { -1463, 10, -4 }, { 459, 10, -3 }, { 19641, 10, -4 }, { 17767, 10, -4 }, { 25512, 10, -4 }, { 10201, 10, -4 }, { 8676, 10, -4 }, { 19683, 10, -4 }, { -3804, 10, -4 }, { 5726, 10, -4 }, { 18208, 10, -4 }, { -528, 10, -3 }, { -7395, 10, -4 }, { -5832, 10, -4 }, { -8791, 10, -4 }, { -1319, 10, -4 }, { -7177, 10, -4 }, { 295, 10, -4 }, { -2634, 10, -4 }, { -12535, 10, -4 }, { -31682, 10, -4 }, { -32218, 10, -4 }, { -8895, 10, -4 }, { -8204, 10, -4 }, { 713, 10, -3 }, { -11731, 10, -4 }, { 25627, 10, -4 }, { 35815, 10, -4 }, { -9275, 10, -4 }, { 29493, 10, -4 }, { -12548, 10, -4 }, { 26869, 10, -4 }, { -15243, 10, -4 }, { 1276, 10, -3 }, { 932, 10, -4 }, { -9416, 10, -4 }, { 3817, 10, -4 }, { -1381, 10, -4 } }, z { { -23897, 10, -4 }, { 8418, 10, -4 }, { -2644, 10, -4 }, { 1253, 10, -4 }, { 2271, 10, -4 }, { -4466, 10, -4 }, { 2, 10, -1 }, { 5952, 10, -4 }, { -1703, 10, -4 }, { -6292, 10, -4 }, { 5362, 10, -4 }, { -323, 10, -4 }, { 2365, 10, -4 }, { 606, 10, -4 }, { -456, 10, -3 }, { -3602, 10, -4 }, { -6258, 10, -4 }, { -879, 10, -4 }, { -148, 10, -4 }, { 2809, 10, -4 }, { -2389, 10, -4 }, { 1286, 10, -4 }, { 3527, 10, -4 }, { -1671, 10, -4 }, { 66, 10, -4 }, { 1788, 10, -4 }, { -8503, 10, -4 }, { 14072, 10, -4 }, { -6445, 10, -4 }, { 16131, 10, -4 }, { 5872, 10, -4 }, { 15545, 10, -4 }, { 263, 10, -3 }, { -7658, 10, -4 }, { -15389, 10, -4 }, { -5021, 10, -4 }, { -815, 10, -4 }, { 5654, 10, -4 }, { -6616, 10, -4 }, { -9555, 10, -4 }, { 5423, 10, -4 }, { 4621, 10, -4 }, { -4846, 10, -4 }, { 5849, 10, -4 }, { -3562, 10, -4 }, { 4171, 10, -4 }, { 22169, 10, -4 }, { -14334, 10, -4 }, { 25725, 10, -4 }, { 7477, 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 "00F4D87400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 911726, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50854, 10, -3 } }, { urn { label "Fingerprint", name 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fval { 3267, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 9, 4, 6, 10, 3, 11, 5, 8, 2, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "50", "1 -0.18", "10 -0.2", "11 0.63", "12 0.12", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.23", "17 -0.15", "18 0.13", "19 0.05", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.12", "23 -0.15", "24 -0.15", "25 0.54", "26 0.09", "27 0.18", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.1", "33 0.1", "34 0.1", "35 0.1", "36 0.1", "37 0.37", "38 0.15", "39 0.15", "4 -0.55", "40 0.15", "41 0.27", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.37", "47 0.15", "48 0.15", "49 0.15", "5 0.03", "50 0.15", "6 -0.57", "7 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