PC-Compounds ::= { { id { id cid 68019409 }, 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, 78 }, element { f, o, o, o, o, 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, 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, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 35, 35, 36, 37, 37, 38, 38, 39, 39, 40, 40, 41 }, aid2 { 34, 8, 15, 11, 60, 15, 29, 24, 12, 14, 16, 24, 35, 68, 9, 10, 42, 11, 43, 44, 12, 45, 46, 13, 47, 48, 49, 15, 50, 51, 17, 18, 52, 19, 20, 21, 22, 53, 19, 24, 23, 25, 26, 54, 55, 56, 57, 58, 59, 27, 28, 30, 61, 31, 62, 32, 63, 33, 64, 65, 66, 67, 34, 69, 34, 70, 36, 71, 36, 72, 37, 38, 73, 39, 74, 40, 75, 41, 76, 41, 77, 78 }, order { 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, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 2, top 9, bottom 10, below 42, parity any, type tetrahedral }, tetrahedral { center 11, above 3, top 13, bottom 9, below 47, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 2, top 4, bottom 13, below 52, parity clockwise, 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, 78 }, conformers { { x { { 31561, 10, -4 }, { 43268, 10, -4 }, { 64435, 10, -4 }, { 64863, 10, -4 }, { -3442, 10, -3 }, { 6093, 10, -4 }, { -34362, 10, -4 }, { 40733, 10, -4 }, { 45613, 10, -4 }, { 25739, 10, -4 }, { 60408, 10, -4 }, { 20854, 10, -4 }, { 62889, 10, -4 }, { -3852, 10, -4 }, { 57106, 10, -4 }, { 541, 10, -4 }, { -889, 10, -4 }, { -15935, 10, -4 }, { -13156, 10, -4 }, { 8601, 10, -4 }, { -6191, 10, -4 }, { -6137, 10, -4 }, { -22313, 10, -4 }, { -28759, 10, -4 }, { 12464, 10, -4 }, { 12496, 10, -4 }, { -26732, 10, -4 }, { -26782, 10, -4 }, { 62945, 10, -4 }, { 2022, 10, -3 }, { 20252, 10, -4 }, { -35622, 10, -4 }, { -35672, 10, -4 }, { 24115, 10, -4 }, { -46799, 10, -4 }, { -40092, 10, -4 }, { -55367, 10, -4 }, { -50479, 10, -4 }, { -67616, 10, -4 }, { -62727, 10, -4 }, { -71296, 10, -4 }, { 45949, 10, -4 }, { 39907, 10, -4 }, { 43944, 10, -4 }, { 20426, 10, -4 }, { 23363, 10, -4 }, { 66476, 10, -4 }, { 22399, 10, -4 }, { 26064, 10, -4 }, { 73651, 10, -4 }, { 58198, 10, -4 }, { 57746, 10, -4 }, { 9884, 10, -4 }, { -17118, 10, -4 }, { -2562, 10, -4 }, { -2738, 10, -4 }, { -17007, 10, -4 }, { -3309, 10, -4 }, { -1887, 10, -4 }, { 62635, 10, -4 }, { 951, 10, -3 }, { 9569, 10, -4 }, { -23349, 10, -4 }, { -23437, 10, -4 }, { 66398, 10, -4 }, { 52425, 10, -4 }, { 68865, 10, -4 }, { -28788, 10, -4 }, { 23229, 10, -4 }, { 23286, 10, -4 }, { -39064, 10, -4 }, { -39154, 10, -4 }, { -47014, 10, -4 }, { -5322, 10, -3 }, { -43895, 10, -4 }, { -74297, 10, -4 }, { -65593, 10, -4 }, { -80833, 10, -4 } }, y { { 57521, 10, -4 }, { -20829, 10, -4 }, { -30981, 10, -4 }, { -12225, 10, -4 }, { -8808, 10, -4 }, { 236, 10, -4 }, { -14511, 10, -4 }, { -12648, 10, -4 }, { -19576, 10, -4 }, { -10058, 10, -4 }, { -23117, 10, -4 }, { -2727, 10, -4 }, { -31027, 10, -4 }, { -8933, 10, -4 }, { -23833, 10, -4 }, { 12422, 10, -4 }, { -23028, 10, -4 }, { -2506, 10, -4 }, { 11004, 10, -4 }, { 24139, 10, -4 }, { -27127, 10, -4 }, { -32972, 10, -4 }, { 21773, 10, -4 }, { -8804, 10, -4 }, { 32593, 10, -4 }, { 26961, 10, -4 }, { 24172, 10, -4 }, { 2982, 10, -3 }, { -7837, 10, -4 }, { 43868, 10, -4 }, { 38238, 10, -4 }, { 34619, 10, -4 }, { 40266, 10, -4 }, { 46691, 10, -4 }, { -21093, 10, -4 }, { 42666, 10, -4 }, { -22601, 10, -4 }, { -26066, 10, -4 }, { -29081, 10, -4 }, { -32547, 10, -4 }, { -34054, 10, -4 }, { -307, 10, -3 }, { -28802, 10, -4 }, { -13253, 10, -4 }, { -19568, 10, -4 }, { -4097, 10, -4 }, { -13986, 10, -4 }, { -8356, 10, -4 }, { 6808, 10, -4 }, { -32738, 10, -4 }, { -40903, 10, -4 }, { -3074, 10, -3 }, { -24791, 10, -4 }, { -27423, 10, -4 }, { -37118, 10, -4 }, { -20132, 10, -4 }, { -34033, 10, -4 }, { -29842, 10, -4 }, { -42919, 10, -4 }, { -25808, 10, -4 }, { 3053, 10, -3 }, { 20468, 10, -4 }, { 17987, 10, -4 }, { 28082, 10, -4 }, { -1543, 10, -3 }, { -5449, 10, -4 }, { 1231, 10, -4 }, { -13826, 10, -4 }, { 50453, 10, -4 }, { 40438, 10, -4 }, { 36486, 10, -4 }, { 46532, 10, -4 }, { 508, 10, -2 }, { -19029, 10, -4 }, { -2496, 10, -3 }, { -30262, 10, -4 }, { -3642, 10, -3 }, { -391, 10, -2 } }, z { { 7597, 10, -4 }, { -6405, 10, -4 }, { 27745, 10, -4 }, { -11206, 10, -4 }, { -19372, 10, -4 }, { -6097, 10, -4 }, { 3389, 10, -4 }, { 5067, 10, -4 }, { 17783, 10, -4 }, { 5669, 10, -4 }, { 16601, 10, -4 }, { -6819, 10, -4 }, { 378, 10, -3 }, { -8288, 10, -4 }, { -838, 10, -3 }, { -3173, 10, -4 }, { -11652, 10, -4 }, { -6731, 10, -4 }, { -3494, 10, -4 }, { -373, 10, -4 }, { -25576, 10, -4 }, { -1053, 10, -4 }, { -893, 10, -4 }, { -8222, 10, -4 }, { -10774, 10, -4 }, { 12721, 10, -4 }, { 12117, 10, -4 }, { -11372, 10, -4 }, { -24573, 10, -4 }, { -8082, 10, -4 }, { 15414, 10, -4 }, { 1465, 10, -3 }, { -8841, 10, -4 }, { 5012, 10, -4 }, { 5013, 10, -4 }, { 4169, 10, -4 }, { -5891, 10, -4 }, { 17514, 10, -4 }, { -4294, 10, -4 }, { 19112, 10, -4 }, { 8208, 10, -4 }, { 3827, 10, -4 }, { 19509, 10, -4 }, { 26585, 10, -4 }, { 6787, 10, -4 }, { 14567, 10, -4 }, { 16566, 10, -4 }, { -16082, 10, -4 }, { -8054, 10, -4 }, { 2569, 10, -4 }, { 4777, 10, -4 }, { -16879, 10, -4 }, { -12161, 10, -4 }, { -2591, 10, -3 }, { -28232, 10, -4 }, { -33269, 10, -4 }, { -1416, 10, -4 }, { 9054, 10, -4 }, { -2806, 10, -4 }, { 3578, 10, -3 }, { -21034, 10, -4 }, { 20938, 10, -4 }, { 20398, 10, -4 }, { -21573, 10, -4 }, { -31658, 10, -4 }, { -26413, 10, -4 }, { -26082, 10, -4 }, { 11884, 10, -4 }, { -16177, 10, -4 }, { 25606, 10, -4 }, { 2478, 10, -3 }, { -17, 10, -1 }, { 614, 10, -3 }, { -15861, 10, -4 }, { 26092, 10, -4 }, { -12776, 10, -4 }, { 28845, 10, -4 }, { 9453, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "040DE4D100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1138142, 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 { 66009, 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 { "10006869 2 18199190770958372485", "10050765 1 18410011057137927997", "10675989 125 17835525190963677644", "11578080 2 10303819812712302529", "117089 54 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}, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1735581, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4436, 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, 73, 16, 63, 61, 50, 28, 67, 64, 38, 59, 58, 23, 46, 57, 66, 42, 35, 53, 60, 70, 13, 20, 48, 72, 52, 44, 71, 22, 55, 14, 24, 30, 39, 54, 34, 43, 65, 37, 51, 21, 62, 25, 29, 49, 33, 68, 56, 41, 26, 17, 12, 2, 9, 36, 4, 15, 45, 19, 31, 27, 18, 11, 32, 6, 47, 7, 69, 40, 8, 5, 10, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "52", "1 -0.19", "11 0.28", "12 0.26", "14 -0.33", "15 0.56", "16 -0.2", "17 0.18", "18 -0.09", "19 -0.05", "2 -0.56", "20 0.05", "23 0.05", "24 0.72", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.28", "3 -0.68", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.19", "35 0.12", "36 -0.15", "37 -0.15", "38 -0.15", "39 -0.15", "4 -0.56", "40 -0.15", "41 -0.15", "5 -0.57", "6 0.05", "60 0.4", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "68 0.37", "69 0.15", "7 -0.55", "70 0.15", "71 0.15", "72 0.15", "73 0.15", "74 0.15", "75 0.15", "76 0.15", "77 0.15", "78 0.15", "8 0.28" } }, { 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 { 112, 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 { "13", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 7 donor", "3 17 21 22 hydrophobe", "5 6 14 16 18 19 rings", "6 2 8 9 11 13 15 rings", "6 20 25 26 30 31 34 rings", "6 23 27 28 32 33 36 rings", "6 35 37 38 39 40 41 rings" } } }, count { heavy-atom 41, atom-chiral 3, atom-chiral-def 2, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }