PC-Compounds ::= { { id { id cid 122724 }, 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 }, element { o, o, o, o, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 27, 27, 28, 29, 29, 30, 30, 31, 33, 33, 33 }, aid2 { 26, 67, 26, 32, 71, 31, 6, 7, 11, 18, 8, 12, 34, 9, 13, 20, 10, 14, 21, 10, 35, 36, 37, 38, 17, 39, 40, 16, 41, 42, 15, 23, 19, 43, 44, 17, 22, 24, 19, 25, 26, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 27, 29, 28, 58, 59, 60, 61, 62, 63, 64, 28, 30, 65, 31, 66, 32, 33, 32, 68, 69, 70 }, order { single, single, double, 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, double, 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, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 11, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 5, top 8, bottom 12, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 5, top 13, bottom 9, below 20, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 6, top 10, bottom 14, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 13, top 17, bottom 22, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 12, top 25, bottom 19, below 26, 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, 71 }, conformers { { x { { 3284, 10, -3 }, { 37239, 10, -4 }, { -69887, 10, -4 }, { -54324, 10, -4 }, { 13632, 10, -4 }, { 29052, 10, -4 }, { 5909, 10, -4 }, { 36402, 10, -4 }, { 12638, 10, -4 }, { 27358, 10, -4 }, { 7022, 10, -4 }, { 37868, 10, -4 }, { -9338, 10, -4 }, { 43166, 10, -4 }, { -16846, 10, -4 }, { 46501, 10, -4 }, { -7849, 10, -4 }, { 11853, 10, -4 }, { 52812, 10, -4 }, { 7077, 10, -4 }, { 47622, 10, -4 }, { -30321, 10, -4 }, { -16151, 10, -4 }, { -20996, 10, -4 }, { 57728, 10, -4 }, { 38497, 10, -4 }, { -37042, 10, -4 }, { -30068, 10, -4 }, { -36334, 10, -4 }, { -5106, 10, -3 }, { -4955, 10, -3 }, { -56946, 10, -4 }, { -58502, 10, -4 }, { 28708, 10, -4 }, { 11656, 10, -4 }, { 7551, 10, -4 }, { 27829, 10, -4 }, { 31412, 10, -4 }, { 11902, 10, -4 }, { 8378, 10, -4 }, { 31994, 10, -4 }, { 44887, 10, -4 }, { 35713, 10, -4 }, { 48875, 10, -4 }, { -11574, 10, -4 }, { -8604, 10, -4 }, { 13871, 10, -4 }, { 18135, 10, -4 }, { 1616, 10, -4 }, { 61504, 10, -4 }, { 5688, 10, -3 }, { 17264, 10, -4 }, { 4022, 10, -4 }, { 906, 10, -4 }, { 54683, 10, -4 }, { 43367, 10, -4 }, { 5336, 10, -3 }, { -11532, 10, -4 }, { -245, 10, -2 }, { -12877, 10, -4 }, { -2912, 10, -3 }, { 53838, 10, -4 }, { 64809, 10, -4 }, { 63401, 10, -4 }, { -34339, 10, -4 }, { -32058, 10, -4 }, { 2759, 10, -3 }, { -69377, 10, -4 }, { -56663, 10, -4 }, { -55284, 10, -4 }, { -72648, 10, -4 } }, y { { -32831, 10, -4 }, { -2222, 10, -3 }, { -11361, 10, -4 }, { -28217, 10, -4 }, { 1935, 10, -4 }, { 4578, 10, -4 }, { 15676, 10, -4 }, { 15057, 10, -4 }, { 2326, 10, -3 }, { 26583, 10, -4 }, { -5763, 10, -4 }, { -8095, 10, -4 }, { 12951, 10, -4 }, { 8422, 10, -4 }, { 3366, 10, -4 }, { -13673, 10, -4 }, { -8742, 10, -4 }, { -6943, 10, -4 }, { -2818, 10, -4 }, { 25066, 10, -4 }, { 21878, 10, -4 }, { -1831, 10, -4 }, { 18479, 10, -4 }, { 10914, 10, -4 }, { -22456, 10, -4 }, { -23111, 10, -4 }, { 6113, 10, -4 }, { 15921, 10, -4 }, { -13108, 10, -4 }, { 3294, 10, -4 }, { -17396, 10, -4 }, { -7992, 10, -4 }, { 13066, 10, -4 }, { 9248, 10, -4 }, { 17621, 10, -4 }, { 32839, 10, -4 }, { 3508, 10, -3 }, { 30693, 10, -4 }, { -15448, 10, -4 }, { -375, 10, -4 }, { -16037, 10, -4 }, { -5174, 10, -4 }, { 4792, 10, -4 }, { 15982, 10, -4 }, { -13469, 10, -4 }, { -16485, 10, -4 }, { -17422, 10, -4 }, { -3861, 10, -4 }, { -6761, 10, -4 }, { 1489, 10, -4 }, { -7065, 10, -4 }, { 28517, 10, -4 }, { 20392, 10, -4 }, { 34035, 10, -4 }, { 14709, 10, -4 }, { 27487, 10, -4 }, { 28957, 10, -4 }, { 25214, 10, -4 }, { 21072, 10, -4 }, { 11594, 10, -4 }, { 5785, 10, -4 }, { -30187, 10, -4 }, { -16418, 10, -4 }, { -27535, 10, -4 }, { 22109, 10, -4 }, { -19451, 10, -4 }, { -39101, 10, -4 }, { 12018, 10, -4 }, { 23367, 10, -4 }, { 12081, 10, -4 }, { -6533, 10, -4 } }, z { { 2032, 10, -4 }, { 21721, 10, -4 }, { 8268, 10, -4 }, { -7228, 10, -4 }, { -5016, 10, -4 }, { -8049, 10, -4 }, { -3364, 10, -4 }, { 1096, 10, -4 }, { 8485, 10, -4 }, { 6201, 10, -4 }, { -16866, 10, -4 }, { -10523, 10, -4 }, { -1211, 10, -4 }, { 13339, 10, -4 }, { -10897, 10, -4 }, { 1018, 10, -4 }, { -14674, 10, -4 }, { 7602, 10, -4 }, { 9753, 10, -4 }, { -15739, 10, -4 }, { -732, 10, -3 }, { -4844, 10, -4 }, { 9012, 10, -4 }, { -23803, 10, -4 }, { -489, 10, -3 }, { 9599, 10, -4 }, { 5582, 10, -4 }, { 11591, 10, -4 }, { -9107, 10, -4 }, { 928, 10, -3 }, { -3963, 10, -4 }, { 4867, 10, -4 }, { 1805, 10, -3 }, { -18017, 10, -4 }, { 17835, 10, -4 }, { 10212, 10, -4 }, { -731, 10, -4 }, { 1555, 10, -3 }, { -18387, 10, -4 }, { -26301, 10, -4 }, { -15188, 10, -4 }, { -18487, 10, -4 }, { 20449, 10, -4 }, { 1891, 10, -3 }, { -23866, 10, -4 }, { -6918, 10, -4 }, { 5368, 10, -4 }, { 15915, 10, -4 }, { 11477, 10, -4 }, { 4629, 10, -4 }, { 19027, 10, -4 }, { -17635, 10, -4 }, { -25069, 10, -4 }, { -14393, 10, -4 }, { -11597, 10, -4 }, { -15725, 10, -4 }, { -1224, 10, -4 }, { 16131, 10, -4 }, { -21623, 10, -4 }, { -31072, 10, -4 }, { -29107, 10, -4 }, { -11621, 10, -4 }, { -10686, 10, -4 }, { 3005, 10, -4 }, { 19425, 10, -4 }, { -16787, 10, -4 }, { 7448, 10, -4 }, { 17732, 10, -4 }, { 14776, 10, -4 }, { 2847, 10, -3 }, { 16201, 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 "0001DF6400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1480945, 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 { 50878, 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 { "10319926 262 17703799067616584525", "10928967 22 18187359874839860714", "117089 54 17980486659549057142", "11763715 3 17896334540335791940", "12107183 9 18198915703951762993", "12236239 1 18413113865913141985", "12422481 6 17632579310076449069", "12553582 1 18268419136926158982", "12596602 18 18060137652179565858", "12633257 1 18272377438715026753", "12788726 201 17632029592833273785", "13103583 49 18271250426200761921", "131258 38 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1037, 10, -2 }, { 63, 10, -2 }, { -21, 10, -2 }, { 703, 10, -2 }, { 48, 10, -1 }, { -212, 10, -2 }, { 27, 10, -2 }, { 26, 10, -2 }, { -17, 10, -2 }, { -146, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1426815, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3532, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.65", "13 -0.28", "15 0.28", "16 0.06", "2 -0.57", "22 -0.14", "23 -0.15", "26 0.66", "28 -0.15", "29 -0.14", "3 -0.53", "30 -0.14", "31 0.54", "32 0.09", "33 0.14", "4 -0.57", "58 0.15", "65 0.15", "66 0.15", "67 0.5", "7 0.14", "71 0.45" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 26, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "3 1 2 26 anion", "6 13 15 22 23 27 28 rings", "6 22 27 29 30 31 32 rings", "6 5 6 7 8 9 10 rings", "6 5 7 11 13 15 17 rings", "6 6 8 12 14 16 19 rings" } } }, count { heavy-atom 33, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 8 } } }