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["name","SMILES","GP_M-C1","GP_M-C2","GP_M-C3","GP_C1-C2","GP_C2-C3","GP_C1-M-C3","EO_M-s","EO_M-px","EO_M-py","EO_M-pz","EO_M-dxy","EO_M-dxz","EO_M-dyz","EO_M-dx2y2","EO_M-dz2","EO_C1-s","EO_C1-px","EO_C1-py","EO_C1-pz","EO_C2-s","EO_C2-px","EO_C2-py","EO_C2-pz","EO_C3-s","EO_C3-px","EO_C3-py","EO_C3-pz","AC_M","AC_C1","AC_C2","AC_C3","B*","C","D","E","F","G","H","I","J","K","L","M","N","O"]
["Pd-s_001","[CH]1[CH]N(CN1[CH3])N1[CH][CH]N(C1)[CH3]",2.224885,2.224463,2.225476,1.408011,1.407891,66.50026,0.38339,0.19138,0.12555,0.02353,1.34317,1.96885,1.91438,1.93638,1.95104,1.07682,1.15305,1.03805,1.22754,0.99072,1.07685,0.91558,1.22143,1.07679,1.15308,1.03787,1.2275,0.16657,-0.51198,-0.22268,-0.5122,0,5.684497001,22.98628994,-10.61665155,5.102018373,4.370998716,7.011120284,0.779846838,11.42436172,30.87201861,-10.84965794,3.488965013,2.67585136,-4.152209197]
["Pd-s_002","[CH]1C2N(CN1[CH3])N1C([CH]N(C1)[CH3])[CH][CH]2",2.212541,2.214843,2.213162,1.409036,1.408894,66.77647,0.37449,0.1253,0.18662,0.02602,1.33895,1.9216,1.97027,1.9412,1.95129,1.07833,1.01772,1.15228,1.22717,0.99339,0.91895,1.07596,1.22256,1.0783,1.01756,1.15239,1.22707,0.16799,-0.4921,-0.22891,-0.49229,0,2.919230486,21.06278166,-10.69052517,5.322716778,3.509845408,6.567326387,-0.076798439,7.051958635,27.64091502,-10.89933979,2.745548268,3.010755957,-4.231471868]
["Pd-s_003","[CH]([CH]Cl)Cl",2.178206,2.18579,2.178327,1.411533,1.411509,66.85104,0.25885,0.10667,0.09319,0.0283,1.39381,1.94322,1.98812,1.94151,1.96417,1.1023,0.8951,1.15078,1.23581,1.01326,0.91038,1.06829,1.23471,1.10229,0.89508,1.15083,1.23573,0.28346,-0.40035,-0.24545,-0.40042,0,-12.12678763,9.740712228,-11.65878439,5.682027749,3.416321318,5.463284038,-4.865336034,-15.85380797,12.47778535,-12.25870278,4.621140518,7.205766356,-2.375062599]
["Pd-s_004","[cH]1c(c([cH][cH][cH]1)Cl)Cl",2.175981,2.182711,2.175588,1.411575,1.411666,66.96829,0.26193,0.10923,0.09633,0.03048,1.38209,1.94083,1.99306,1.94262,1.9611,1.10057,0.90318,1.1508,1.23475,1.01211,0.90741,1.06871,1.23824,1.1006,0.90328,1.15066,1.23483,0.28337,-0.4058,-0.24515,-0.40574,0,-11.38793225,10.66926388,-11.60213907,5.578902755,3.200112747,5.33072255,-4.703181175,-14.61396116,13.71084877,-12.13680896,4.14813603,6.802296251,-2.720569605]
["Pd-s_005","[CH]([CH]F)F",2.156263,2.166597,2.156415,1.413744,1.413725,67.38907,0.21586,0.05232,0.03896,0.01371,1.36806,1.93234,1.98568,1.93592,1.96117,1.11125,0.8875,1.14772,1.23721,1.02063,0.91287,1.06671,1.23511,1.11124,0.88746,1.14779,1.23717,0.50001,-0.3994,-0.25382,-0.39941,0,-18.56740971,6.408825518,-11.88052572,4.285023571,1.444866248,3.770354929,-6.037648334,-23.25812226,8.643850476,-12.55500798,3.078232735,6.29378411,-1.890995737]
["Pd-s_006","[cH]1c(c([cH][cH][cH]1)F)F",2.153524,2.164405,2.153207,1.4138,1.41382,67.50371,0.21835,0.05366,0.04191,0.01534,1.35466,1.93041,1.98888,1.9372,1.95861,1.10985,0.89412,1.14779,1.23664,1.01977,0.91144,1.06692,1.23672,1.10985,0.89423,1.14776,1.23656,0.50479,-0.40413,-0.25327,-0.40413,0,-17.96871308,6.783492287,-11.79730911,4.163728398,1.194195456,3.651022608,-5.772183993,-22.51417401,9.291496017,-12.48278346,2.574261883,5.901164908,-2.054558102]
["Pd-s_007","[N]([CH][CH][N][CH3])[CH3]",2.179389,2.196568,2.179136,1.410383,1.410444,67.32259,0.30832,0.08352,0.09944,0.01358,1.29558,1.91249,1.98518,1.945,1.9477,1.08971,0.97712,1.15272,1.23102,1.004,0.90793,1.07223,1.22615,1.08973,0.9772,1.15266,1.23107,0.40856,-0.46721,-0.22846,-0.46713,0,-4.135405734,14.92609405,-11.09323285,4.2868308,3.387433895,5.134913702,-1.88192759,-3.002514868,20.31922435,-11.49173935,3.399650259,3.65164196,-3.267882572]
["Pd-s_008","[cH]1[cH][cH][cH]c(n1)c1[cH][cH][cH][cH]n1",2.176809,2.188789,2.17729,1.410649,1.410544,67.44712,0.3052,0.0839,0.10346,0.01933,1.27349,1.92539,1.9831,1.94235,1.94678,1.08653,0.99726,1.15035,1.2309,1.00136,0.90825,1.0723,1.22546,1.0865,0.99709,1.15094,1.23034,0.41569,-0.48121,-0.2254,-0.48138,0,-3.486405399,16.21537672,-11.00830439,4.274832181,2.924778929,5.21100682,-1.49596376,-1.425580983,22.8592838,-11.28898334,2.471081042,3.291273635,-3.484767598]
["Pd-s_009","[cH]1[cH]c2c(c3c([cH][cH]2)[cH][cH][cH]n3)n[cH]1",2.17564,2.1875,2.176097,1.410906,1.410831,67.49502,0.30155,0.08337,0.10416,0.01918,1.27446,1.92605,1.98334,1.94354,1.94691,1.08677,0.99475,1.15057,1.23036,1.00181,0.90929,1.07228,1.2257,1.08676,0.99469,1.15064,1.23034,0.41625,-0.47879,-0.22711,-0.47883,0,-3.951978286,15.91570744,-10.95917287,4.176293031,2.663193856,5.018388233,-1.576980948,-1.78416467,22.37125861,-11.28952237,2.159553075,3.035141623,-3.555971785]
["Pd-s_010","[CH]1C(C([CH][CH][CH]1)[N][CH3])[N][CH3]",2.184539,2.200991,2.184419,1.409961,1.409985,67.2516,0.31499,0.08507,0.10267,0.01565,1.28241,1.89433,1.98859,1.94765,1.94523,1.0872,0.99496,1.15319,1.22952,1.00153,0.90347,1.07337,1.22965,1.08721,0.99502,1.15316,1.22955,0.42218,-0.48147,-0.22604,-0.4814,0,-2.156395444,16.51004224,-11.657904,4.580793507,3.873754145,5.754726665,-1.428603071,-0.177701419,23.41910367,-12.05003437,3.62984791,3.367674232,-4.257140164]
["Pd-s_011","C12C(C3C([CH][CH]1)[CH][CH][N]3)[N][CH][CH]2",2.168273,2.186354,2.167859,1.411583,1.411659,67.56651,0.26973,0.07779,0.09802,0.01315,1.30156,1.91012,1.98995,1.9513,1.94997,1.09238,0.95408,1.1513,1.23082,1.00703,0.91291,1.07122,1.23,1.09239,0.95404,1.15138,1.23073,0.43934,-0.44505,-0.23939,-0.4451,0,-8.239673168,12.7641169,-11.05889676,4.756038852,1.8902239,4.683075127,-2.849974717,-8.941047997,15.34523684,-11.44048371,1.858544058,3.879497116,-3.461398498]
["Pd-s_012","[cH]1c2c(c3c([cH][cH]1)[cH][cH]n3)n[cH][cH]2",2.173198,2.165395,2.172846,1.412887,1.413029,68.07075,0.31408,0.08924,0.12675,0.03422,1.23687,1.92288,1.986,1.93789,1.94369,1.07728,1.0418,1.14707,1.22195,0.9957,0.93805,1.07728,1.21916,1.07733,1.04196,1.14694,1.22202,0.40638,-0.50503,-0.24799,-0.50488,0,-6.26034222,17.27677538,-10.27900474,4.611579775,-0.480030717,4.53280719,-1.260963147,-4.497999838,22.9733783,-10.49678459,-2.4543328,1.400613615,-4.55337885]
["Pd-s_013","[CH]1[CH]C(C([CH][CH][CH]1)[N][CH3])[N][CH3]",2.192081,2.172594,2.188669,1.411532,1.41206,67.55068,0.33835,0.0947,0.12392,0.05485,1.22969,1.91987,1.97845,1.93477,1.94124,1.07324,1.07611,1.14113,1.22345,0.99079,0.93697,1.07913,1.21787,1.07342,1.07741,1.14981,1.21573,0.3819,-0.53303,-0.2427,-0.53071,0,-2.14213779,20.60720438,-10.17807603,5.756575309,0.784666114,6.607364035,-0.217083947,2.29309787,29.64742155,-10.38626565,-1.636753786,2.614189717,-4.510982392]
["Pd-s_014","[CH]([CH]N([CH3])[CH3])N([CH3])[CH3]",2.183271,2.189361,2.183203,1.410973,1.410951,67.35662,0.27919,0.07633,0.08667,0.01727,1.28682,1.94604,1.98977,1.94408,1.94729,1.0848,1.00169,1.15097,1.22885,0.99967,0.91295,1.07392,1.22382,1.08479,1.00165,1.15104,1.22879,0.42123,-0.48369,-0.22904,-0.48373,0,-1.564309639,17.48034276,-10.94216233,4.236656983,2.987133343,5.713871999,-1.215249044,1.785651241,26.30291749,-11.298273,2.521376596,3.183756699,-3.392785927]
["Pd-s_015","[cH]1c(c([cH][cH][cH]1)N([CH3])[CH3])N([CH3])[CH3]",2.186446,2.190956,2.186379,1.410575,1.410601,67.24815,0.27515,0.07634,0.08611,0.01796,1.28034,1.94549,1.98999,1.94416,1.94743,1.08327,1.01074,1.15095,1.22815,0.99801,0.91284,1.07448,1.22375,1.08328,1.01076,1.15093,1.22816,0.43139,-0.49061,-0.22787,-0.49058,0,0.495350746,18.98319218,-10.98317764,4.658314837,3.785505531,6.315022186,-0.86175509,5.57414874,29.41200678,-11.34391933,3.078560295,3.589663425,-3.602029764]
["Pd-s_016","[CH]([CH]O)O",2.159663,2.179822,2.158838,1.412098,1.412254,67.52172,0.25991,0.0699,0.05829,0.00996,1.33853,1.91584,1.98639,1.94129,1.95276,1.10435,0.90758,1.15013,1.23552,1.01575,0.90948,1.06865,1.2324,1.10439,0.90766,1.15001,1.23568,0.4694,-0.41392,-0.24462,-0.41375,0,-14.00041389,8.213213581,-11.61837652,4.823439701,2.679266269,4.784576125,-4.818351223,-17.68066905,10.84076989,-12.20892806,3.840789789,6.297940736,-2.35803888]
["Pd-s_017","[CH]1C(C([CH][CH][CH]1)O)O",2.156369,2.17738,2.156358,1.41233,1.412196,67.73053,0.267,0.07389,0.06776,0.01266,1.31217,1.90635,1.98835,1.9417,1.94938,1.10061,0.92706,1.15036,1.23417,1.01329,0.91061,1.06969,1.23174,1.10057,0.92692,1.15048,1.23389,0.48176,-0.42805,-0.2435,-0.42838,0,-12.49538763,9.562144845,-11.38932407,4.094566128,2.285175557,4.530100739,-4.150581436,-15.47692107,12.49435537,-11.92429956,2.848555917,5.324343284,-2.758889131]
["Pd-s_018","[CH]1[CH]C(C([CH][CH][CH]1)O)O",2.153478,2.149499,2.153551,1.414364,1.414383,68.46443,0.30554,0.08658,0.10143,0.04894,1.21762,1.91861,1.98239,1.93063,1.93981,1.08309,1.02522,1.14677,1.22284,1.00109,0.94059,1.076,1.22096,1.0831,1.0254,1.14668,1.22294,0.46424,-0.49484,-0.25637,-0.49464,0,-11.12767876,14.20256937,-10.3699849,3.976952557,-1.674105063,2.936864144,-2.180415272,-11.8291816,18.23865345,-10.66826864,-3.582946558,1.022789844,-4.330999346]
["Pd-s_019","[CH]([CH]O[CH3])O[CH3]",2.155698,2.164954,2.155351,1.413074,1.413144,67.64006,0.25229,0.06357,0.06383,0.02153,1.30566,1.93203,1.98269,1.93418,1.95406,1.09845,0.94143,1.14979,1.23333,1.01174,0.91214,1.0679,1.22931,1.09846,0.9415,1.14959,1.23353,0.49195,-0.43926,-0.23969,-0.43917,0,-11.57432971,11.50367145,-11.39204433,4.437351624,0.877025546,4.618422772,-3.598493746,-12.20444952,15.75996762,-11.92032115,1.039433292,4.864710407,-2.727134615]
["Pd-s_020","C1([CH][CH][CH]O1)C1[CH][CH][CH]O1",2.156073,2.169061,2.156348,1.412734,1.412704,67.52143,0.24059,0.05663,0.05781,0.01756,1.3126,1.93128,1.99031,1.93866,1.95314,1.10114,0.92517,1.1487,1.23502,1.0136,0.90812,1.06765,1.23467,1.10114,0.92506,1.14877,1.23499,0.50387,-0.42612,-0.24253,-0.42619,0,-12.31973817,10.2931325,-11.52116706,4.290730775,1.403361481,4.286634389,-3.999285638,-14.58415883,13.71215964,-12.07962335,2.03376744,5.452529144,-2.541393537]
["Pd-s_021","[CH]1[CH]c2c(c3c([cH][cH]2)[CH][CH]O3)O1",2.157076,2.170139,2.156858,1.413377,1.413359,67.46894,0.20871,0.04885,0.05577,0.01597,1.33125,1.93188,1.98982,1.94689,1.95768,1.10393,0.91208,1.14828,1.2347,1.01597,0.91177,1.06753,1.23511,1.10392,0.91217,1.14833,1.23451,0.51698,-0.41524,-0.24913,-0.4153,0,-14.49392227,8.664487397,-11.53315124,4.198267176,0.982640499,3.980735815,-4.655887629,-17.49040864,11.04692324,-12.114036,1.759356062,5.599683377,-2.581929428]
["Pd-s_022","[cH]1c(c([cH][cH][cH]1)O[CH3])O[CH3]",2.154142,2.162969,2.154286,1.413032,1.413015,67.64928,0.25613,0.06357,0.06312,0.02585,1.28824,1.92408,1.99566,1.94763,1.9421,1.09773,0.95093,1.14955,1.22655,1.01079,0.90041,1.06798,1.24186,1.09773,0.95089,1.14954,1.2266,0.49585,-0.44084,-0.23948,-0.44084,0,-9.392362602,12.47274707,-11.64307845,4.309543524,1.511866118,5.005477215,-2.896825241,-11.31617899,16.9892572,-11.88161445,1.757498005,5.216779285,-2.816870427]
["Pd-s_023","[CH]1C(C([CH]1)P[CH3])P[CH3]",2.225481,2.221296,2.225651,1.408941,1.408899,66.10096,0.35028,0.17301,0.23281,0.04433,1.45655,1.94053,1.96615,1.93351,1.96733,1.08478,0.94659,1.15523,1.23001,0.99781,0.92166,1.07427,1.22764,1.08477,0.94652,1.15526,1.22996,-0.06118,-0.43328,-0.23992,-0.43338,0,-1.017093309,18.19721269,-11.03394759,6.315128863,4.755226854,6.716440333,-2.260240819,-1.323299363,22.34033492,-11.31639611,4.653112152,5.093241391,-3.754505282]
["Pd-s_024","[CH]([CH]P([CH3])[CH3])P([CH3])[CH3]",2.241543,2.234208,2.24159,1.408772,1.408755,66.12301,0.36512,0.22979,0.16714,0.01898,1.4798,1.9787,1.94463,1.92726,1.96626,1.07908,1.15584,1.0043,1.22759,0.99217,1.07774,0.92058,1.22169,1.07908,1.15586,1.00427,1.22757,-0.0769,-0.48403,-0.23059,-0.48406,0,3.013773652,20.62501751,-10.83030177,5.753400736,4.182090596,6.886225714,-0.626380482,6.083646699,26.7853773,-11.04094432,2.063610561,3.753745995,-3.922157128]
["Pd-s_025","[cH]1c(c([cH][cH][cH]1)P([CH3])[CH3])P([CH3])[CH3]",2.243299,2.234729,2.24245,1.408723,1.408911,66.14137,0.36252,0.16616,0.22775,0.01909,1.48016,1.94305,1.9792,1.92778,1.96611,1.07795,1.01334,1.15548,1.22716,0.99126,0.9203,1.07823,1.22158,1.078,1.01357,1.15531,1.22735,-0.07078,-0.49157,-0.22977,-0.49127,0,3.535347414,20.96310107,-10.87842551,5.695726292,4.233634267,7.036928516,-0.476938975,7.080264356,27.95966187,-11.00613007,1.78120596,3.560316037,-4.171899833]
["Pd-s_026","[CH]([CH]S)S",2.211839,2.231045,2.212221,1.409289,1.409101,66.32594,0.33598,0.15958,0.17294,0.02298,1.43504,1.86828,1.98647,1.95507,1.95958,1.09427,0.93108,1.15733,1.23228,1.00517,0.90029,1.07202,1.2369,1.09421,0.93086,1.15751,1.23214,0.10153,-0.43198,-0.23287,-0.43223,0,-4.658853868,13.14756442,-11.43160067,5.545895729,5.717770718,6.01213566,-3.333747277,-5.880521712,16.67205591,-11.8786639,6.872897402,8.262800676,-2.998763613]
["Pd-s_027","C1(C([CH][CH][CH][CH]1)S)S",2.21293,2.229139,2.213048,1.409338,1.409328,66.42075,0.3342,0.16036,0.17863,0.02807,1.43303,1.85135,1.98792,1.9569,1.95782,1.09153,0.94928,1.15706,1.22827,1.00324,0.89795,1.07334,1.24026,1.09153,0.94933,1.15682,1.22851,0.10888,-0.4436,-0.23313,-0.44356,0,-3.880484189,14.01287561,-11.22074476,5.633847531,5.410510447,5.931513175,-2.931067834,-4.639633237,17.79875012,-11.60483108,6.131538262,5.31812215,-3.295713895]
["Pd-s_028","[CH]1[CH]C(C([CH][CH][CH]1)S)S",2.21312,2.18874,2.212905,1.411203,1.411216,66.98349,0.34676,0.16835,0.19727,0.07869,1.38016,1.93925,1.97078,1.93302,1.95931,1.07383,1.03784,1.14784,1.22204,0.99075,0.94275,1.08082,1.21821,1.07383,1.03777,1.14784,1.22206,0.02021,-0.49924,-0.25073,-0.49929,0,-3.087424501,19.20439134,-10.23010728,6.179260398,2.109274463,6.091772954,-1.306601322,-2.337173545,24.78745449,-10.39663588,0.151957822,2.924560556,-4.663290364]
["Pd-s_029","[CH]([CH]S[CH3])S[CH3]",2.204,2.202961,2.204097,1.410036,1.410001,66.63755,0.31798,0.14047,0.16286,0.02529,1.42601,1.95009,1.96736,1.93078,1.9649,1.08878,0.95869,1.15564,1.22583,1.00201,0.92694,1.07208,1.2137,1.08877,0.95864,1.15574,1.2257,0.11191,-0.44547,-0.2335,-0.44555,0,-2.477961689,15.88084738,-11.27686926,5.243743389,4.242494708,5.466722793,-2.770594702,-2.753319352,20.80201925,-11.6826737,4.609531583,4.466854634,-3.422069309]
["Pd-s_030","c1(c([cH][cH][cH][cH]1)S[CH3])S[CH3]",2.207252,2.212879,2.207114,1.409538,1.409563,66.68265,0.31997,0.14442,0.16424,0.02041,1.4143,1.95267,1.97537,1.93691,1.96308,1.08702,0.96503,1.15263,1.22788,0.99983,0.9338,1.07547,1.21061,1.08703,0.96504,1.15263,1.22788,0.10614,-0.44982,-0.23806,-0.4498,0,-2.811615031,16.68129913,-10.93050884,4.981230856,4.667306428,6.034280487,-1.93398582,-2.877246302,21.41403603,-11.28695334,4.343253989,4.215649831,-3.454486476]
["Pd-t_031","[CH]([CH]F)Cl",2.182799,2.176748,2.151104,1.408329,1.41689,67.10492,0.23828,0.07669,0.05774,0.0197,1.38688,1.93723,1.98814,1.93262,1.96216,1.10556,0.88689,1.15845,1.23055,1.01721,0.91295,1.06666,1.23541,1.1085,0.89526,1.13806,1.24186,0.40329,-0.39978,-0.25092,-0.39753,-2.171121849,-16.20762635,5.143257075,-13.88157981,2.532649813,-0.070332576,2.437411993,-5.848497994,-20.68472069,7.172722935,-14.47197259,1.245571582,4.576560325,-1.894618353]
["Pd-t_032","[CH]([CH]F)S",2.3042,2.180778,2.08747,1.391567,1.436873,67.04876,0.30494,0.10174,0.11172,0.05797,1.34125,1.93061,1.9893,1.93552,1.95399,1.07625,1.01355,1.16157,1.209,0.99947,0.94864,1.07674,1.22273,1.09182,1.00107,1.13208,1.23651,0.27114,-0.47881,-0.26556,-0.47653,-14.97032472,-10.02906311,3.796913663,-25.17961623,-0.711342198,-14.13765095,-2.379469602,-2.252226261,-11.30043289,6.208861927,-25.27747516,-16.02397362,-3.859733689,-3.403814416]
["Pd-t_033","[CH]([CH]F)S[CH3]",2.242059,2.198163,2.129443,1.39784,1.424531,66.81076,0.27631,0.09746,0.06811,0.02071,1.49586,1.92216,1.97199,1.85745,1.96413,1.09594,0.91379,1.13042,1.25587,1.01058,0.92119,1.07543,1.22348,1.10358,0.94479,1.15123,1.2064,0.32688,-0.42248,-0.24915,-0.41223,-6.813544368,-11.19631203,3.309962765,-18.20009108,0.094219999,-4.479940727,-1.382203727,-4.842435057,-15.17095473,4.607148299,-18.57933679,-3.936928714,-0.120861564,-1.960280372]
["Pd-t_034","[CH]([CH]O)[N][CH3]",2.185938,2.189904,2.152482,1.405632,1.416694,67.4019,0.288,0.07598,0.07873,0.01213,1.43121,1.91274,1.98563,1.82518,1.94932,1.09611,0.93164,1.15559,1.22933,1.00981,0.91682,1.06231,1.22946,1.09769,0.96679,1.13212,1.23675,0.44149,-0.44945,-0.23665,-0.42942,-2.172406362,-9.213908798,8.17865786,-13.5452608,1.855255278,-0.792216942,0.939284578,-3.92491127,-11.98122413,10.87827553,-13.9666984,-0.190287387,1.521881178,-2.67303635]
["Pd-t_035","[CH]([CH][N][CH3])P[CH3]",2.243405,2.223892,2.176834,1.40263,1.4155,66.46473,0.32899,0.15894,0.12882,0.01976,1.73762,1.91656,1.97625,1.59443,1.95589,1.08665,0.99767,1.12152,1.23021,1.00112,0.94487,1.04044,1.22819,1.0889,1.01059,1.10647,1.23003,0.18455,-0.45254,-0.23304,-0.45328,-3.494195936,-2.187417029,13.61559589,-14.56374217,2.877502326,1.01720124,3.623471781,-1.803721647,-0.344158487,18.59267953,-14.83902578,1.188347063,1.917348647,-3.168552132]
["Pd-t_036","[CH]([CH][N][CH3])S",2.171548,2.214009,2.220937,1.413679,1.40562,66.78221,0.31989,0.11243,0.13658,0.01837,1.38367,1.8989,1.98369,1.93173,1.95386,1.09307,0.95067,1.15548,1.23256,1.00432,0.90714,1.07158,1.22923,1.09005,0.9622,1.15312,1.23093,0.25847,-0.45312,-0.23065,-0.44888,2.879219821,-3.651807623,16.74981381,-8.416441479,6.805019645,6.783093818,7.1991022,-2.842885109,-4.946579126,21.12098635,-8.847924886,7.372168203,8.790111134,-3.372657917]
["Pd-t_037","[CH]([CH][N][CH3])Cl",2.242891,2.165134,2.11946,1.400507,1.427974,67.61204,0.3136,0.10282,0.12318,0.05976,1.2902,1.91996,1.986,1.93795,1.94742,1.07508,1.02705,1.16376,1.20533,0.99632,0.94356,1.07721,1.2225,1.08403,1.02846,1.1332,1.23446,0.31801,-0.49773,-0.2576,-0.4874,-8.393940853,-6.867138742,10.48444963,-18.66063071,1.00038962,-8.982353843,0.312035623,-1.894777113,-6.576713309,14.58597422,-18.84269018,-11.29876685,-2.130665024,-4.226011903]
["Pd-t_038","[CH]([CH][N][CH3])F",2.261913,2.155683,2.097638,1.397536,1.434567,67.65961,0.3084,0.07681,0.08359,0.04968,1.38171,1.89387,1.99109,1.84294,1.94222,1.07609,1.03921,1.17299,1.19106,0.99837,0.95878,1.07325,1.22246,1.08946,1.03887,1.12169,1.23707,0.42971,-0.50423,-0.27078,-0.4957,-12.2288584,-11.09409819,5.303359977,-22.43809721,-0.267811228,-14.06218723,-1.695562768,-13.60719416,-11.60230222,7.895405494,-22.58137908,-16.36550033,-3.495690037,-16.03497387]
["Pd-t_039","[CH]([CH]N([CH3])[CH3])[N][CH3]",2.149807,2.173024,2.23872,1.421408,1.404556,67.61811,0.32008,0.07965,0.11773,0.03615,1.61549,1.94468,1.97151,1.5688,1.94113,1.0764,1.09131,1.12064,1.22408,0.99071,0.96169,1.06137,1.21734,1.0701,1.08787,1.14698,1.21322,0.40018,-0.53537,-0.24929,-0.53065,5.504744879,-3.514422466,23.83966276,-4.776473715,7.985401723,4.826082146,8.802988894,-0.365431704,0.32897149,32.47384456,-4.98526951,2.693715315,4.635949126,-4.716044502]
["Pd-t_040","[CH]([CH][N][CH3])O[CH3]",2.265495,2.161105,2.110815,1.399428,1.430823,67.56755,0.31118,0.077,0.10031,0.04943,1.3004,1.91944,1.98278,1.89375,1.94345,1.07239,1.06543,1.14933,1.21388,0.99479,0.94951,1.07707,1.22097,1.08376,1.05933,1.13872,1.22207,0.42064,-0.52169,-0.2604,-0.51782,-10.82136853,-8.397865928,8.705270527,-21.01268001,0.486227378,-11.51740263,-0.163726772,-1.372779154,-6.955553019,13.74025514,-21.06359115,-13.99930006,-2.880485508,-4.262170912]
["Pd-t_041","[CH]([CH]P([CH3])[CH3])[N][CH3]",2.181418,2.207746,2.274978,1.420184,1.400621,66.82208,0.36272,0.16189,0.13214,0.02685,1.9048,1.95586,1.96342,1.382,1.95048,1.07275,1.09249,1.13919,1.2191,0.98717,1.00009,1.02797,1.21332,1.06829,1.11962,1.1019,1.21957,0.15801,-0.52733,-0.24652,-0.54027,6.682263001,2.318753617,27.79798266,-3.44955613,11.65455937,9.645936255,12.57721431,0.232124734,6.10724233,34.5283443,-3.734288792,7.566938522,8.133312732,-4.909118034]
["Pd-t_042","[CH]([CH][N][CH3])S[CH3]",2.213643,2.177801,2.178459,1.408571,1.415788,67.49597,0.33727,0.12369,0.1369,0.0432,1.51985,1.91563,1.98117,1.73845,1.94954,1.07328,1.05798,1.13272,1.23297,0.99196,0.96228,1.06642,1.20919,1.076,1.06831,1.14898,1.20423,0.24988,-0.51532,-0.24811,-0.51361,-2.015088978,-1.511452589,17.81535403,-12.2483589,5.141253436,-0.943198358,5.059500806,-1.20667663,-0.171797805,24.58507247,-12.44875109,-3.074233613,1.763400364,-4.684737401]
["Pd-t_043","[CH]([CH]N([CH3])[CH3])Cl",2.199827,2.187704,2.159361,1.405561,1.416735,67.12689,0.2743,0.08693,0.09766,0.02085,1.43341,1.9459,1.98785,1.84934,1.95495,1.09213,0.9376,1.15396,1.22953,1.00615,0.91904,1.06408,1.22894,1.09411,0.96883,1.13584,1.23496,0.34725,-0.45077,-0.23708,-0.43027,-2.195257139,-6.45611028,10.9473807,-13.46723307,2.334685468,-0.45225838,1.953713479,-3.556148116,-8.458758244,14.6414963,-13.92002609,-0.188524084,1.845714616,-2.867307171]
["Pd-t_044","[CH]([CH]N([CH3])[CH3])F",2.211035,2.180807,2.129131,1.401011,1.423321,67.33663,0.26215,0.0616,0.05906,0.01352,1.50381,1.94252,1.98687,1.75721,1.95219,1.09466,0.93618,1.15303,1.2254,1.01001,0.92914,1.05595,1.22952,1.1008,0.97342,1.11748,1.23945,0.46143,-0.44777,-0.24322,-0.42585,-5.171422862,-10.57919674,5.326390221,-16.54967138,0.370554068,-4.621578519,-1.096724955,-4.328821887,-13.97413251,7.528771481,-16.92422771,-4.23697764,-0.164120848,-2.254046668]
["Pd-t_045","[CH]([CH]N([CH3])[CH3])O",2.160058,2.164939,2.194604,1.414393,1.411883,68.03308,0.30304,0.0733,0.11294,0.0345,1.52319,1.94001,1.97746,1.64369,1.94105,1.07925,1.05265,1.1297,1.22342,0.99551,0.955,1.06515,1.2173,1.0766,1.07509,1.14595,1.21854,0.44371,-0.53317,-0.25106,-0.50418,1.689738848,-7.82287726,16.06657402,-8.649224472,4.993090795,-1.146161448,3.902952185,-1.952981175,-8.334396429,20.53928332,-8.870116777,-2.901474463,1.753366479,-4.518415248]
["Pd-t_046","[CH]([CH]N([CH3])[CH3])O[CH3]",2.206556,2.182532,2.13726,1.403655,1.419814,67.42033,0.26823,0.06842,0.07407,0.01627,1.38596,1.93872,1.99104,1.8498,1.94884,1.08891,0.96893,1.15855,1.22172,1.00536,0.91914,1.06365,1.22868,1.09391,0.9855,1.1286,1.24034,0.45742,-0.46546,-0.23543,-0.45481,-4.465695623,-7.235902524,9.674138437,-15.59273432,1.071423124,-2.911608122,1.032434045,-2.671175155,-6.997795109,13.27860922,-16.01905959,-3.122379318,0.180418538,-2.82206872]
["Pd-t_047","[CH]([CH]P([CH3])[CH3])N([CH3])[CH3]",2.304379,2.226845,2.147907,1.393995,1.425342,66.24062,0.32355,0.15994,0.09729,0.01755,1.92567,1.95478,1.97718,1.4036,1.95507,1.07785,1.0785,1.08604,1.21953,0.99547,0.99344,1.00348,1.22206,1.08601,1.06461,1.08293,1.23478,0.18444,-0.4855,-0.23289,-0.47923,-8.97825181,1.615779264,12.59887972,-19.80358809,0.343697895,-4.74867314,1.122504948,-0.598920017,5.337494638,19.58481991,-19.97517066,-5.173991888,-1.46146828,-3.181516488]
["Pd-t_048","[CH]([CH]N([CH3])[CH3])S",2.140283,2.185296,2.278034,1.423791,1.400538,67.10852,0.32387,0.09708,0.16055,0.05313,1.48979,1.94369,1.98267,1.77308,1.95031,1.0781,1.05055,1.13163,1.22741,0.99066,0.94927,1.07497,1.21689,1.06954,1.0688,1.15245,1.21421,0.21877,-0.52272,-0.2501,-0.50666,9.02215994,-1.378221548,27.13206214,-1.283161941,10.87479913,8.562459919,10.66019636,-1.215975073,-0.412933583,33.53378739,-1.538892346,6.676225727,7.495266212,-4.856111637]
["Pd-t_049","[CH]([CH]N([CH3])[CH3])S[CH3]",2.177813,2.203201,2.215332,1.413369,1.406626,66.90117,0.29951,0.1107,0.11356,0.02314,1.37338,1.93234,1.98571,1.93604,1.95451,1.08773,0.97609,1.16803,1.20913,1.00022,0.90903,1.07814,1.22706,1.08536,0.98317,1.13572,1.24739,0.26739,-0.46896,-0.23305,-0.45827,2.64545352,-2.254548676,19.49148783,-8.406387514,6.430348484,5.935116965,7.411865741,-1.954636547,-0.959567584,24.53775508,-8.833536709,5.709444288,5.682356564,-3.566643221]
["Pd-t_050","[CH]([CH]P[CH3])O",2.253582,2.225116,2.153883,1.398243,1.421102,66.44952,0.30943,0.13847,0.11572,0.01823,1.59994,1.90267,1.98484,1.74131,1.95643,1.09315,0.93269,1.14583,1.22742,1.00677,0.93035,1.05453,1.23125,1.09634,0.97173,1.11857,1.23561,0.23557,-0.43846,-0.24143,-0.41657,-5.253784804,-7.760392325,6.228745836,-16.55086302,1.0958113,-2.858385861,-0.203251744,-4.257972243,-10.5301813,7.96436445,-16.84287731,-2.065692011,0.481797158,-2.623377091]
["Pd-t_051","[CH]([CH]S)O",2.225756,2.210608,2.149759,1.401698,1.419097,66.8138,0.29793,0.11368,0.10292,0.01619,1.38928,1.89563,1.98323,1.94051,1.95509,1.09718,0.91069,1.15984,1.22995,1.0104,0.90852,1.06906,1.23308,1.10109,0.92889,1.14535,1.23746,0.30464,-0.42931,-0.23953,-0.4145,-4.389977129,-9.673576188,5.573897736,-15.84215699,1.3144772,-0.901768266,0.417147313,-4.397074267,-13.0233896,7.317762458,-16.28671896,0.263647699,1.459186026,-2.252759017]
["Pd-t_052","[CH]([CH]O)Cl",2.125374,2.15742,2.201693,1.421781,1.40661,68.03587,0.29032,0.10035,0.11564,0.05314,1.29329,1.92699,1.98429,1.91657,1.94766,1.08807,0.99343,1.14248,1.22843,1.00176,0.93978,1.07556,1.22279,1.08122,1.01778,1.15141,1.21953,0.36871,-0.48567,-0.25791,-0.47079,5.078335518,-10.66678584,18.1115193,-5.352953975,7.100192191,2.222724506,5.632317662,-2.854907573,-12.05957252,22.66958941,-5.64819743,0.650399682,4.448146051,-4.420851876]
["Pd-t_053","[CH]([CH]O)F",2.094756,2.150546,2.216021,1.429286,1.401843,68.25675,0.28138,0.07243,0.08788,0.04491,1.24534,1.91859,1.98687,1.93329,1.9433,1.09341,0.99971,1.13699,1.23157,1.00439,0.94156,1.07541,1.22358,1.08248,1.02016,1.15655,1.21576,0.48415,-0.4906,-0.26275,-0.47957,9.146884455,-12.32412383,21.54797176,-1.379221799,9.699262682,5.207761338,8.130455052,-2.779622061,-13.81685906,26.08338688,-1.743006917,3.743482441,7.89440838,-4.452110031]
["Pd-t_054","[CH]([CH]O[CH3])O",2.113468,2.151416,2.212857,1.424238,1.405708,68.19929,0.29098,0.07237,0.09962,0.04638,1.40228,1.90077,1.98617,1.77922,1.94575,1.08711,1.02336,1.15792,1.20556,1.00053,0.95018,1.07105,1.21707,1.07917,1.05141,1.13259,1.23392,0.47235,-0.51328,-0.25681,-0.49246,7.000577489,-10.46517127,20.03563941,-3.446568554,7.929622359,2.554940851,6.516523177,-2.402319751,-11.51669668,24.63029084,-3.764456335,0.737267147,4.941785577,-4.553445366]
["Pd-t_055","[CH]([CH]P([CH3])[CH3])O",2.294964,2.210794,2.149884,1.394101,1.427417,66.80859,0.34497,0.13495,0.13621,0.02748,1.69583,1.94528,1.97641,1.57976,1.94915,1.07113,1.07115,1.12158,1.2166,0.99136,0.97373,1.05592,1.2144,1.07888,1.07325,1.14385,1.2233,0.20708,-0.53582,-0.25343,-0.49859,-10.21574044,-4.963665596,8.799007971,-20.35211215,0.819016639,-9.493574945,-0.23812875,-1.960028113,-5.36332546,12.23543283,-20.32647649,-10.81083766,-2.681116796,-4.377952782]
["Pd-t_056","[CH]([CH]O)S[CH3]",2.187103,2.171975,2.178018,1.409779,1.415341,67.77692,0.3188,0.11655,0.12446,0.04522,1.51455,1.88477,1.9848,1.75891,1.95012,1.07945,1.03275,1.17209,1.18614,0.9967,0.96037,1.07041,1.20696,1.07926,1.0465,1.12156,1.24612,0.29573,-0.50974,-0.25269,-0.4889,-1.660314904,-7.94973782,13.45185531,-11.98526655,3.710723282,-2.60433028,2.426945753,-2.404106272,-8.767734755,17.42272793,-12.13172425,-4.150009775,0.520086563,-4.460647305]
["Pd-t_057","[CH]([CH]O[CH3])Cl",2.155268,2.176262,2.178517,1.41401,1.410359,67.21698,0.25382,0.08069,0.08087,0.02669,1.37431,1.93541,1.98844,1.91577,1.95875,1.10157,0.90578,1.15905,1.22956,1.01235,0.91155,1.06676,1.23321,1.09894,0.93248,1.13935,1.23957,0.38672,-0.42648,-0.24256,-0.41251,2.287935973,-10.31903737,12.39493457,-9.253878047,6.429865301,3.345440298,5.778800458,-4.435474741,-13.34255123,16.42159282,-9.794738329,3.92742884,7.616032394,-2.867545625]
["Pd-t_058","[CH]([CH]O[CH3])F",2.162775,2.16507,2.146698,1.409994,1.416804,67.53089,0.23835,0.05756,0.05082,0.01832,1.43673,1.91784,1.99033,1.84047,1.95721,1.10422,0.90144,1.17422,1.21457,1.01621,0.91923,1.0613,1.23206,1.10546,0.938,1.11378,1.25218,0.49544,-0.42525,-0.24735,-0.41064,-0.685100985,-14.77266158,7.342436152,-12.28495403,2.596715446,-0.89030303,1.743028879,-5.199385335,-18.94372745,9.950426698,-12.84735422,-0.102262795,3.892003391,-2.184241828]
["Pd-t_059","[CH]([CH]P([CH3])[CH3])O[CH3]",2.338251,2.229392,2.108988,1.387292,1.434065,66.04128,0.31243,0.1315,0.08719,0.01543,1.81968,1.948,1.98444,1.51405,1.95707,1.08184,1.03134,1.10817,1.21353,1.0006,0.97505,1.02319,1.22552,1.09485,1.02797,1.08422,1.24362,0.23309,-0.46738,-0.24253,-0.45113,-12.81540455,-3.057529925,5.885216742,-23.61112173,-0.701207285,-9.238979705,-1.474372396,-1.731543564,-4.001940632,6.86713686,-23.83413377,-9.670880405,-2.549494691,-2.229297674]
["Pd-t_060","[CH]([CH]O[CH3])S",2.101994,2.177738,2.300887,1.432563,1.395064,67.06083,0.31194,0.09716,0.13808,0.06443,1.38503,1.92737,1.98581,1.88251,1.95493,1.08554,1.02159,1.14817,1.21942,0.99546,0.9463,1.07825,1.21914,1.07234,1.04543,1.14661,1.22183,0.24887,-0.50292,-0.25723,-0.49278,13.6533789,-4.126636282,30.78142813,3.17754686,14.54049668,12.08398831,14.11493446,-1.518048347,-3.710018588,37.23958785,2.907709402,10.12478349,11.49751997,-4.891295495]
["Pd-t_061","[CH]([CH]O[CH3])S[CH3]",2.13295,2.19293,2.239796,1.422835,1.399797,66.93139,0.28429,0.10336,0.09305,0.02371,1.45183,1.91846,1.98672,1.86857,1.95789,1.09722,0.95864,1.1126,1.25788,1.00629,0.92938,1.06444,1.21983,1.08952,0.96053,1.17879,1.19913,0.31175,-0.44419,-0.23857,-0.44313,6.651506853,-5.234722933,20.57400282,-4.657153316,12.22820579,9.777050077,11.97111557,-3.202330367,-6.723911467,25.57231701,-5.14571566,10.25235627,12.1265429,-3.544695431]
["Pd-t_062","[CH]([CH]P[CH3])S",2.230343,2.237568,2.220181,1.40675,1.41056,66.09355,0.34941,0.17364,0.20108,0.02433,1.60149,1.88587,1.98432,1.80436,1.96343,1.09065,0.94788,1.14682,1.23439,1.00145,0.91911,1.06278,1.23339,1.08911,0.96677,1.13912,1.22801,0.01256,-0.43968,-0.23529,-0.43772,-0.090543418,-2.253074655,14.41373527,-11.34561298,4.92750345,3.714978427,4.96109406,-3.016089164,-3.378997023,18.10767329,-11.65250929,3.959788903,4.271021313,-3.323261585]
["Pd-t_063","[CH]([CH]P([CH3])[CH3])Cl",2.315538,2.226666,2.130713,1.390527,1.429831,66.05261,0.32025,0.14657,0.13057,0.02061,1.66766,1.94759,1.9857,1.69929,1.96384,1.08564,0.97094,1.1347,1.2187,1.00168,0.94938,1.04716,1.2268,1.09442,0.98836,1.11041,1.24065,0.12039,-0.45058,-0.24338,-0.42637,-9.943090478,-3.229335888,6.511282214,-21.06209077,-0.401223619,-7.231927248,-1.533910544,-3.1030244,-5.96103752,7.670701065,-21.22540025,-6.989225205,-1.776888692,-2.504492812]
["Pd-t_064","[CH]([CH]P([CH3])[CH3])S",2.246599,2.210373,2.221485,1.405495,1.414751,66.64403,0.36823,0.16849,0.20862,0.0489,1.71285,1.94494,1.97752,1.64127,1.96156,1.07117,1.07122,1.12196,1.22311,0.98742,0.96805,1.0606,1.21498,1.07143,1.069,1.14633,1.21956,-0.03574,-0.52361,-0.24917,-0.50583,-2.043806345,0.071347887,18.25094637,-12.25015609,4.908828752,-1.019785326,4.810278307,-1.160535819,1.300326222,23.77286494,-12.32249545,-3.349071071,1.360975063,-4.768580267]
["Pd-t_065","[CH]([CH]P([CH3])[CH3])S[CH3]",2.284904,2.228837,2.174033,1.39767,1.420864,66.18762,0.34368,0.17374,0.16783,0.02385,1.85827,1.93963,1.97956,1.53168,1.96298,1.08125,1.03357,1.11646,1.20712,0.99631,0.97324,1.02004,1.22756,1.0861,1.03207,1.08537,1.25035,0.01857,-0.47097,-0.23549,-0.45539,-6.019245348,0.029223141,13.7188809,-16.94840504,1.631507175,-2.605346219,2.200846998,-1.501775757,1.758835229,17.93377772,-17.20708976,-2.689062328,0.039194275,-3.376185778]
["Pd-t_066","[CH]([CH]Cl)S",2.284671,2.182713,2.117142,1.396217,1.429709,67.00885,0.31527,0.133,0.15843,0.0688,1.36659,1.93744,1.98627,1.93645,1.95922,1.07485,1.01253,1.1576,1.21429,0.99638,0.94296,1.07845,1.22168,1.086,0.99894,1.13949,1.23315,0.13537,-0.47563,-0.25756,-0.47556,-11.42823095,-6.905565572,8.799917861,-21.66980283,0.240129252,-9.460378411,-0.476154588,-1.991992844,-6.931111504,12.88956368,-21.78542782,-11.37158562,-2.794076126,-4.006155617]
["Pd-t_067","[CH]([CH]S)S[CH3]",2.25732,2.188789,2.168105,1.40426,1.418927,66.98629,0.34299,0.1479,0.18633,0.06383,1.50774,1.91634,1.98335,1.83138,1.96202,1.07232,1.0442,1.13374,1.23465,0.99166,0.95432,1.07602,1.21032,1.07799,1.03276,1.16252,1.20249,0.05235,-0.4941,-0.25065,-0.50185,-5.76050415,-2.547791002,15.16665942,-16.01506549,3.558132302,-2.483151197,3.47421539,-1.329932144,-1.361018989,21.29994216,-16.0970434,-4.387010261,0.270550936,-4.544408595]
["Pd-t_068","[CH]([CH]Cl)S[CH3]",2.230763,2.197366,2.156347,1.402076,1.419553,66.68129,0.29107,0.12752,0.11884,0.02893,1.49513,1.92365,1.98627,1.86416,1.96499,1.09315,0.9261,1.1815,1.19981,1.00733,0.92788,1.06426,1.22235,1.09739,0.94257,1.11452,1.25741,0.19899,-0.42852,-0.24064,-0.41698,-4.391973865,-7.687813263,8.437016277,-15.72912801,1.622634183,-1.285560912,1.037537584,-4.018737193,-10.06665347,10.86901913,-16.12183632,-0.647766023,1.252403283,-2.627622824]
["Pd-t_069","c1(c([cH][cH][cH][cH]1)Cl)F",2.180664,2.173935,2.147597,1.408301,1.417104,67.22262,0.24123,0.07542,0.06414,0.0217,1.37866,1.93587,1.99105,1.92949,1.95872,1.10397,0.90622,1.14899,1.22728,1.01619,0.90994,1.06748,1.23847,1.10693,0.89265,1.14641,1.24279,0.40619,-0.40486,-0.25066,-0.40257,-2.33025211,-15.53508309,5.543762195,-13.91576216,2.336935091,-0.36737573,2.257310347,-5.600100043,-19.79827308,7.604254031,-14.50671343,0.647564592,4.064264926,-2.043901727]
["Pd-t_070","[CH]1[CH][CH][CH]C(C([CH]1)S)F",2.110027,2.19325,2.270535,1.429833,1.39396,66.70958,0.2952,0.0942,0.08797,0.03371,1.37699,1.93919,1.98139,1.93823,1.95787,1.10327,0.92005,1.13675,1.24606,1.00846,0.92355,1.07212,1.23206,1.09056,0.93731,1.16632,1.21627,0.29653,-0.42617,-0.25447,-0.4227,10.34904552,-8.355063471,23.01968352,-1.014664845,15.67786672,14.13908042,15.40115991,-3.642061765,-10.42114015,26.83709668,-1.512531279,14.60581734,16.22744939,-3.716732945]
["Pd-t_071","c1(c([cH][cH][cH][cH]1)S)F",2.303983,2.179702,2.086821,1.391644,1.436978,67.02261,0.30626,0.09534,0.11538,0.06202,1.34669,1.92841,1.98868,1.93478,1.95166,1.07654,1.01025,1.16667,1.20519,0.99965,0.9436,1.07884,1.22639,1.09214,0.99916,1.12986,1.23675,0.269,-0.47514,-0.26642,-0.47476,-15.09223862,-10.24528298,3.521439283,-25.24340576,-0.7370243,-14.0870749,-2.44506887,-2.341231652,-11.91185541,5.785602039,-25.34014271,-16.00743246,-3.876859692,-3.39135897]
["Pd-t_072","c1(c([cH][cH][cH][cH]1)S[CH3])F",2.242697,2.196182,2.12524,1.397639,1.425066,66.92891,0.27676,0.0828,0.08133,0.02217,1.48387,1.88277,1.96637,1.90768,1.964,1.09421,0.94263,1.11585,1.25025,1.00974,0.95282,1.08083,1.18769,1.10249,0.92827,1.1938,1.18367,0.33287,-0.42485,-0.24951,-0.41913,-7.40589812,-10.90158063,3.132460894,-18.6323846,-0.040656373,-4.877710531,-1.621354063,-4.605452767,-14.8779609,4.414156344,-19.0420545,-4.524482642,-0.502294772,-2.105227024]
["Pd-t_073","[CH]1[CH][CH]C(C([CH][CH]1)[N][CH3])Cl",2.206733,2.183794,2.148526,1.403099,1.418844,67.18077,0.29685,0.09913,0.10241,0.03318,1.35902,1.91986,1.98314,1.92663,1.94778,1.08919,0.94916,1.18019,1.20358,1.00458,0.90584,1.07257,1.23565,1.09338,0.97304,1.12708,1.24285,0.33175,-0.45285,-0.23696,-0.43817,-3.558810013,-5.741189392,11.15912328,-14.61747522,2.117099513,-1.323305638,1.723060884,-3.105785444,-7.06982259,14.59908918,-14.97650507,-1.603695931,1.139884465,-3.063673248]
["Pd-t_074","[CH]1[CH][CH]C(C([CH][CH]1)[N][CH3])F",2.219229,2.175586,2.115368,1.39852,1.426037,67.37652,0.29278,0.07039,0.06444,0.02547,1.30343,1.92543,1.98476,1.93961,1.94821,1.09162,0.94438,1.16897,1.21352,1.0084,0.91531,1.07103,1.23312,1.10028,0.95032,1.1337,1.24619,0.44794,-0.44635,-0.24603,-0.43418,-7.119343169,-9.830005018,4.935747048,-18.27659898,-0.049899595,-5.891692645,-1.440976941,-3.9906511,-12.75404725,7.109100323,-18.58704826,-6.139199532,-1.03730164,-2.541583673]
["Pd-t_075","[CH]1[CH]C(C([CH][CH][CH]1)[N][CH3])N([CH3])[CH3]",2.199802,2.188604,2.165244,1.406511,1.414727,67.34683,0.29883,0.07542,0.09461,0.02368,1.36222,1.94362,1.90749,1.91758,1.95623,1.08238,1.02649,1.14506,1.2168,0.99942,0.96591,1.07505,1.17266,1.08617,1.00962,1.15421,1.21126,0.41735,-0.47844,-0.23133,-0.48743,-2.668920512,-2.302977388,15.1660865,-13.52489058,3.121570458,0.810085917,4.198189992,-1.277550119,0.260722875,22.20182338,-13.88559399,0.034887673,1.818957589,-3.528487475]
["Pd-t_076","[CH]1[CH]C(C([CH][CH]1)[N][CH3])O",2.182356,2.189717,2.157018,1.406393,1.415711,67.50926,0.29396,0.07921,0.08586,0.01479,1.29315,1.90032,1.98694,1.94386,1.9468,1.09338,0.94887,1.15412,1.22817,1.0075,0.90858,1.07143,1.22952,1.0942,0.97029,1.14962,1.23527,0.45443,-0.4654,-0.23513,-0.44142,-1.939469002,-8.40123252,9.42912653,-13.09816244,2.083013797,-0.688540368,1.309322833,-3.402607714,-10.54760161,12.50354965,-13.54837702,-0.476516034,1.253726074,-3.02395061]
["Pd-t_077","[CH]1[CH]C(C([CH][CH][CH]1)[N][CH3])O",2.190021,2.160859,2.153147,1.407146,1.419399,68.0222,0.3233,0.08999,0.11205,0.05249,1.22311,1.9203,1.97988,1.93044,1.94,1.07692,1.03783,1.15114,1.21674,0.99612,0.93976,1.07725,1.21963,1.0798,1.06276,1.14066,1.22492,0.42488,-0.52441,-0.25062,-0.49989,-3.502423847,-7.904683857,12.37903159,-13.81371084,2.404920152,-5.239481341,1.542397617,-1.808966375,-8.312064604,16.51585047,-13.99399383,-7.316659296,-0.835052657,-4.412717464]
["Pd-t_078","[CH]1[CH]C(C([CH][CH][CH]1)[N][CH3])O[CH3]",2.222709,2.180438,2.122217,1.399939,1.423322,67.34272,0.29832,0.07574,0.07947,0.02944,1.29323,1.93251,1.97332,1.93015,1.95035,1.08601,0.98207,1.15267,1.22665,1.00411,0.92337,1.07144,1.21938,1.09419,0.97165,1.14645,1.23414,0.43852,-0.46291,-0.23648,-0.46322,-6.40246194,-6.286867695,9.68170558,-17.39052537,0.669316599,-3.891516443,0.854481622,-2.09478463,-5.784035774,13.91840586,-17.71399046,-4.467133248,-0.501374215,-2.824968444]
["Pd-t_079","[CH]1[CH]C(C([CH][CH][CH]1)[N][CH3])P([CH3])[CH3]",2.15788,2.225598,2.292068,1.422616,1.395653,66.31423,0.33165,0.11143,0.16593,0.02616,1.45243,1.94705,1.93559,1.89475,1.95827,1.08335,1.02662,1.13968,1.22804,0.99476,0.95767,1.07743,1.18473,1.07797,1.01788,1.16431,1.2029,0.17691,-0.48018,-0.2329,-0.49429,7.511169198,2.089846754,26.36307562,-3.347728199,13.82698205,12.83470048,13.33333248,-0.989476593,3.775144086,32.83470548,-3.679555487,12.47721745,13.66498344,-4.29229955]
["Pd-t_080","C1(C([CH][CH][CH][CH]1)[N][CH3])S",2.165937,2.216602,2.23677,1.415335,1.40363,66.72088,0.32099,0.1149,0.14123,0.02362,1.3709,1.87952,1.98883,1.94177,1.9513,1.091,0.96571,1.15874,1.22624,1.00195,0.90135,1.07361,1.23489,1.08678,0.97974,1.15195,1.23197,0.26415,-0.46729,-0.23001,-0.45897,3.141253564,-1.934969128,19.14700743,-7.452350803,7.576723913,7.767136802,7.927744849,-2.472119571,-2.545875214,23.75698455,-7.713005907,7.643217382,9.359503668,-3.666690277]
["Pd-t_081","[CH]1[CH][CH]C(C([CH][CH]1)[N][CH3])S",2.165716,2.18287,2.245982,1.417489,1.405092,67.1292,0.33959,0.12301,0.16261,0.06715,1.32613,1.93028,1.97588,1.9202,1.94934,1.07526,1.04898,1.14048,1.22647,0.99026,0.93986,1.0805,1.21764,1.07143,1.06733,1.15315,1.21556,0.20061,-0.52473,-0.24633,-0.50854,5.836006153,-0.913171377,24.79019671,-4.42395805,9.46694844,6.350865557,9.404279017,-1.122445962,0.076939001,31.07894505,-4.629812706,4.217741322,6.176425935,-4.832768265]
["Pd-t_082","[CH]1[CH][CH]C(C([CH][CH]1)[N][CH3])S[CH3]",2.185372,2.196424,2.201741,1.411125,1.408975,67.02797,0.31446,0.10779,0.13759,0.02456,1.38378,1.92946,1.97285,1.9223,1.94302,1.08554,0.99026,1.15188,1.22203,0.99957,0.90392,1.07211,1.23627,1.08509,1.00724,1.15258,1.2138,0.26129,-0.47542,-0.2305,-0.46629,1.091986627,-1.845011177,17.80571548,-9.883483303,5.788679348,4.35243446,6.060755134,-2.157335454,-2.00678953,23.00090842,-10.24506084,4.02830672,4.481933699,-3.814200308]
["Pd-t_083","c1(c([cH][cH][cH][cH]1)[N][CH3])Cl",2.238584,2.160762,2.119781,1.401107,1.427701,67.61122,0.3166,0.10424,0.12102,0.06625,1.31654,1.90798,1.98731,1.92449,1.94236,1.07549,1.02414,1.17162,1.19619,0.99609,0.9402,1.07692,1.22564,1.0843,1.03462,1.12918,1.23218,0.31238,-0.49756,-0.25684,-0.48351,-7.682699057,-5.902798317,11.80946837,-17.91993485,1.259713775,-8.021692509,0.688541622,-1.897747117,-5.521008683,15.82654894,-18.18918056,-10.79526537,-1.896600657,-4.261325656]
["Pd-t_084","[cH]1c(c([cH][cH][cH]1)[N][CH3])N([CH3])[CH3]",2.148763,2.171033,2.233563,1.421363,1.404667,67.5646,0.31902,0.08664,0.11085,0.05082,1.23903,1.92434,1.98824,1.93994,1.94053,1.07665,1.0699,1.13783,1.22596,0.99073,0.93754,1.07962,1.22033,1.0703,1.08121,1.15334,1.21045,0.39691,-0.53215,-0.24641,-0.52822,6.406161111,-1.299128933,25.44494817,-3.855112078,9.186237489,5.949083455,9.821475275,0.056866839,3.055102089,34.74751535,-4.153574031,3.746176342,5.9591575,-4.55194248]
["Pd-t_085","[CH]1[CH]C(C([CH][CH][CH]1)[N][CH3])O",2.190013,2.160837,2.153116,1.407132,1.419416,68.02297,0.3233,0.08999,0.11204,0.05249,1.22311,1.92029,1.97989,1.93045,1.93999,1.07691,1.0378,1.15117,1.21671,0.99612,0.93974,1.07725,1.21965,1.0798,1.06279,1.14063,1.22494,0.42487,-0.52444,-0.25062,-0.49986,-3.501796337,-7.904683857,12.37903159,-13.81371021,2.404920152,-5.239485734,1.542397617,-1.808966375,-8.312063976,16.51585047,-13.99399383,-7.316659296,-0.835052657,-4.412715581]
["Pd-t_086","[cH]1c(c([cH][cH][cH]1)[N][CH3])O[CH3]",2.253475,2.156077,2.103852,1.40024,1.431088,67.67422,0.31427,0.08063,0.09849,0.06612,1.25327,1.90542,1.98648,1.94357,1.93698,1.07342,1.05741,1.16464,1.19897,0.9956,0.94256,1.07815,1.22464,1.08455,1.05154,1.12943,1.22851,0.4152,-0.5112,-0.25888,-0.51066,-9.671114466,-7.184515102,9.949990578,-19.94828437,0.516835434,-10.4836414,0.410672665,-0.955485004,-4.315583936,15.08410546,-20.12511919,-12.9445825,-2.826124945,-4.898941077]
["Pd-t_087","[cH]1c(c([cH][cH][cH]1)[N][CH3])P([CH3])[CH3]",2.279266,2.210242,2.184856,1.400009,1.4198,66.57817,0.3531,0.12252,0.17833,0.04647,1.35895,1.93724,1.9765,1.92612,1.951,1.06839,1.07051,1.14853,1.22142,0.98667,0.94209,1.08264,1.21504,1.0722,1.08294,1.14595,1.2181,0.14894,-0.53568,-0.2445,-0.52672,-6.318866312,0.946313318,17.24265389,-16.50357261,2.897649162,-2.894374187,3.723216378,-0.01397402,5.806572796,25.96833732,-16.47566724,-4.547330909,-0.504902076,-4.575271419]
["Pd-t_088","[CH]1[CH][CH][CH]C(C([CH]1)[N][CH3])S",2.164058,2.183572,2.248814,1.417907,1.404699,67.09702,0.33927,0.12314,0.16222,0.06722,1.3272,1.92866,1.97789,1.91927,1.94937,1.07531,1.05027,1.14898,1.21771,0.99041,0.9396,1.08036,1.21869,1.0712,1.06623,1.14446,1.22286,0.20057,-0.52212,-0.24716,-0.50963,5.824698423,-1.039420114,24.76529711,-4.456676422,9.477302355,6.259644429,9.450639455,-1.124949727,0.070745477,31.07770258,-4.640969833,4.216496342,6.175183465,-4.83276701]
["Pd-t_089","c1(c([cH][cH][cH][cH]1)[N][CH3])S[CH3]",2.217173,2.175666,2.176445,1.407934,1.416333,67.38669,0.33474,0.11681,0.14946,0.05366,1.32657,1.91344,1.98612,1.92906,1.94579,1.07298,1.05362,1.13764,1.22737,0.9915,0.93304,1.07953,1.2242,1.07633,1.0576,1.16098,1.20585,0.2406,-0.51832,-0.24654,-0.50805,-2.069440129,-1.652440908,17.96420568,-12.33227205,5.214909305,-0.80414779,5.199309406,-1.174579493,-0.253545415,24.04909485,-12.57188047,-2.992157816,1.920128517,-4.684527813]
["Pd-t_090","c1(c([cH][cH][cH][cH]1)N([CH3])[CH3])Cl",2.19481,2.186803,2.165187,1.406696,1.415268,67.12281,0.27403,0.09315,0.09785,0.02436,1.34452,1.94419,1.98917,1.93223,1.95481,1.09096,0.9418,1.15385,1.23035,1.00476,0.91329,1.07071,1.22852,1.09204,0.96634,1.14885,1.23321,0.34395,-0.4574,-0.23613,-0.43411,-1.262418343,-6.01657843,12.40153661,-12.54738248,2.946548506,0.463165131,2.667112028,-3.419465143,-7.68478239,15.99623392,-12.90156167,0.580980134,2.345168023,-3.010102719]
["Pd-t_091","c1(c([cH][cH][cH][cH]1)N([CH3])[CH3])F",2.207743,2.179202,2.129434,1.40157,1.422721,67.40166,0.26167,0.0625,0.06134,0.01536,1.31083,1.93992,1.98923,1.93998,1.95116,1.0935,0.93909,1.15592,1.22528,1.00895,0.91445,1.07041,1.22964,1.09906,0.956,1.14483,1.23861,0.46822,-0.45505,-0.24203,-0.43046,-4.877085531,-10.32216927,6.338721984,-16.13035916,0.461321507,-4.379943244,-0.842855117,-4.063712717,-13.59701093,8.861108871,-16.582701,-4.212760147,-0.200207066,-2.493983902]
["Pd-t_092","[CH]1[CH]C(C([CH][CH][CH]1)N([CH3])[CH3])O",2.166089,2.17415,2.167079,1.410561,1.413157,67.68872,0.28459,0.07214,0.07893,0.02455,1.32198,1.91476,1.97021,1.946,1.93379,1.09095,0.98403,1.15854,1.19392,1.00488,0.90739,1.074,1.2328,1.08908,1.0071,1.13776,1.22928,0.45018,-0.47966,-0.23768,-0.44513,0.422013653,-8.418775817,12.93037003,-10.61669862,3.231854085,0.158091104,2.422600874,-2.990485501,-10.50958768,16.47024556,-11.00557723,-0.20249685,1.879777114,-3.364435026]
["Pd-t_093","[cH]1[cH]c(c([cH][cH]1)N([CH3])[CH3])O",2.156949,2.164139,2.196186,1.414954,1.411443,68.00208,0.30065,0.08128,0.10404,0.04092,1.22922,1.92905,1.9881,1.93433,1.94023,1.07977,1.03453,1.14419,1.22322,0.9957,0.93828,1.0786,1.2192,1.0766,1.07393,1.14672,1.21889,0.4451,-0.53302,-0.24986,-0.50069,2.15112436,-7.911243219,16.30065031,-8.256679943,5.044961399,-0.821515384,3.896571663,-2.045276601,-8.788209151,20.89149778,-8.463481512,-2.558642532,1.891892449,-4.532155834]
["Pd-t_094","[cH]1c(c([cH][cH][cH]1)N([CH3])[CH3])O[CH3]",2.203409,2.180687,2.140705,1.404392,1.41869,67.39314,0.26894,0.06985,0.07386,0.01963,1.28358,1.93885,1.99094,1.94114,1.94826,1.0879,0.97603,1.15171,1.22959,1.00411,0.91019,1.07148,1.22885,1.09226,0.97974,1.1488,1.23209,0.46378,-0.46985,-0.23329,-0.46186,-3.731769967,-5.730574432,11.06385032,-14.76059519,1.54207947,-1.711834102,1.810013689,-2.498307446,-6.848613392,15.32087502,-15.20837378,-1.878788785,0.640091575,-2.92716284]
["Pd-t_095","c1(c([cH][cH][cH][cH]1)P([CH3])[CH3])N([CH3])[CH3]",2.32021,2.231221,2.14441,1.392092,1.426971,66.06299,0.31991,0.10889,0.14481,0.01788,1.39416,1.94867,1.98257,1.93655,1.95496,1.07626,1.01078,1.16193,1.21806,0.99422,0.92021,1.07753,1.22249,1.08523,1.00951,1.14582,1.23494,0.1912,-0.49272,-0.23293,-0.48432,-10.26666601,2.784807804,12.73740506,-20.95749113,0.082762294,-4.86256244,1.220783054,-0.276098125,6.65724104,20.65152353,-21.10683851,-5.415408162,-1.929945283,-3.21396252]
["Pd-t_096","[CH]1[CH]C(C([CH][CH][CH]1)N([CH3])[CH3])S",2.147348,2.200196,2.258282,1.420671,1.400251,66.76892,0.31039,0.1152,0.13306,0.03761,1.35465,1.94472,1.97854,1.93761,1.95335,1.08783,0.97683,1.1448,1.23564,0.99805,0.91689,1.07565,1.22488,1.07997,1.00664,1.15899,1.22199,0.23082,-0.48463,-0.23411,-0.46343,7.342230956,-2.09240072,23.34324022,-3.761671446,10.03947601,9.390605574,10.038472,-2.49560727,-2.853237769,28.55838171,-4.037173436,9.002346311,10.62468556,-4.007900095]
["Pd-t_097","c1(c([cH][cH][cH][cH]1)N([CH3])[CH3])S",2.138227,2.18636,2.285819,1.42457,1.399629,66.97317,0.3198,0.11046,0.14811,0.06207,1.33658,1.93848,1.98823,1.92658,1.95027,1.07804,1.04208,1.13968,1.22736,0.99027,0.94015,1.08173,1.21865,1.069,1.07097,1.1531,1.21383,0.21241,-0.52458,-0.24914,-0.5061,9.838371609,-0.593756237,28.13795001,-0.521649063,11.42589661,9.311570689,11.25350706,-1.178714784,0.368762526,34.49260572,-0.747188707,7.398694306,8.110841599,-4.880265752]
["Pd-t_098","c1(c([cH][cH][cH][cH]1)N([CH3])[CH3])S[CH3]",2.170999,2.199466,2.226117,1.41561,1.404769,66.85534,0.29715,0.10555,0.12169,0.02229,1.36797,1.9327,1.98459,1.93865,1.95391,1.08714,0.98089,1.1326,1.24932,0.99927,0.91068,1.0786,1.22347,1.08331,0.99361,1.17749,1.20478,0.27182,-0.47633,-0.23082,-0.46717,3.545004793,-0.188999737,20.30582199,-7.586526874,7.367174478,6.589106004,7.662154379,-2.199943383,-0.195111684,26.52750834,-7.833144579,6.604009366,6.43982765,-3.735140323]
["Pd-t_099","[CH]1[CH][CH][CH]C(C([CH]1)O)Cl",2.145137,2.171286,2.1784,1.416424,1.408371,67.54684,0.27277,0.09389,0.08415,0.02968,1.37902,1.93322,1.98437,1.8854,1.95279,1.09959,0.93577,1.13125,1.23503,1.01077,0.91959,1.06589,1.23121,1.09512,0.93805,1.15538,1.23068,0.38546,-0.4349,-0.24582,-0.41864,2.38078549,-11.86458885,13.02738998,-8.840172627,6.111206938,3.360429002,5.863616593,-4.004806471,-14.67332988,16.53055868,-9.355967022,3.659324565,6.481161734,-3.007542478]
["Pd-t_100","[CH]1[CH][CH][CH]C(C([CH]1)O)F",2.120537,2.163725,2.18796,1.42258,1.404334,67.69702,0.26317,0.06762,0.05405,0.02246,1.33035,1.92625,1.98506,1.91971,1.95092,1.10627,0.91834,1.13203,1.24113,1.01415,0.92041,1.06767,1.23229,1.09793,0.93191,1.16092,1.22558,0.48289,-0.43162,-0.25266,-0.41421,5.126803136,-13.98730332,14.97280213,-6.230704295,8.466668635,5.708263314,7.81597214,-4.376916763,-17.00460797,18.32696042,-6.815024037,6.289156852,8.975545987,-2.99260774]
["Pd-t_101","[CH]1[CH][CH][CH]C(C([CH]1)O)O[CH3]",2.124851,2.164683,2.187054,1.419588,1.406405,67.7508,0.27551,0.07295,0.06828,0.0285,1.30109,1.92774,1.98517,1.9209,1.94732,1.1001,0.93828,1.13694,1.23456,1.01008,0.91589,1.06865,1.23096,1.09273,0.96625,1.15487,1.22999,0.47361,-0.45923,-0.24378,-0.42703,4.486509502,-11.26098259,15.29784792,-6.703571358,6.70603559,3.689735582,6.279847113,-3.794190269,-13.87279404,19.16557608,-7.214174363,3.767848654,6.785980364,-3.219989754]
["Pd-t_102","[CH]1[CH]C(C([CH][CH]1)P[CH3])O",2.25125,2.224874,2.156867,1.398664,1.420508,66.53061,0.31089,0.11835,0.14518,0.02156,1.40343,1.90149,1.97408,1.92859,1.95374,1.09114,0.93683,1.15315,1.2273,1.00514,0.91166,1.07199,1.23337,1.09375,0.95319,1.15233,1.23401,0.24474,-0.4495,-0.2406,-0.42611,-5.448335495,-6.57633492,7.003891369,-16.56986465,0.990809425,-3.319838517,-0.151256893,-3.800958592,-9.500613097,9.113253684,-16.75198688,-3.086016369,-0.007243975,-2.856820851]
["Pd-t_103","[CH]1[CH]C(C([CH][CH][CH]1)P([CH3])[CH3])O",2.286419,2.219916,2.136342,1.392976,1.427221,66.5698,0.31947,0.10994,0.14265,0.02222,1.41534,1.94313,1.97523,1.89259,1.95307,1.08275,0.97272,1.1562,1.21972,0.99984,0.92568,1.0736,1.22403,1.08921,0.99782,1.14408,1.2353,0.22685,-0.48261,-0.24148,-0.44879,-8.828613893,-4.202290143,7.050056025,-19.5750113,-0.14335466,-7.322087885,-1.335623659,-2.727045508,-5.597050345,9.856506648,-19.69322791,-7.646726418,-2.139583196,-3.101210896]
["Pd-t_104","C1(C([CH][CH][CH][CH]1)S)O",2.227759,2.208713,2.146298,1.401352,1.419608,66.95513,0.29982,0.10936,0.1171,0.01936,1.37692,1.88973,1.98279,1.93634,1.95279,1.09365,0.93553,1.15409,1.2277,1.00809,0.90853,1.071,1.23346,1.09787,0.93981,1.15199,1.23651,0.31429,-0.44273,-0.2394,-0.42789,-4.874145019,-8.544636125,6.654496939,-16.10489543,1.279253181,-1.555611095,0.401349121,-3.822138937,-11.46024839,8.802796249,-16.45310073,-0.926744419,0.759871312,-2.617775309]
["Pd-t_105","[CH]1[CH][CH][CH]C(C([CH]1)O)S",2.238349,2.173721,2.136084,1.401651,1.42388,67.55665,0.3243,0.11658,0.14458,0.06165,1.33208,1.93128,1.97843,1.90059,1.94789,1.07539,1.02844,1.15242,1.2165,0.99589,0.94441,1.07756,1.21968,1.08133,1.03697,1.13937,1.22702,0.25747,-0.50146,-0.25557,-0.49025,-7.784046314,-8.156872595,9.665484447,-18.02104114,1.041322097,-7.488588251,0.075448037,-2.004935866,-8.651526178,13.41981403,-18.13708657,-9.428047213,-2.187391928,-4.20966464]
["Pd-t_106","[CH]1[CH][CH][CH]C(C([CH]1)O)S[CH3]",2.197924,2.186079,2.159419,1.405885,1.416614,67.33545,0.29843,0.10675,0.11381,0.02752,1.39503,1.91735,1.97745,1.90378,1.95183,1.09012,0.96233,1.1719,1.19831,1.00512,0.91063,1.07776,1.22729,1.09119,0.97222,1.12924,1.25277,0.30594,-0.46151,-0.23931,-0.43994,-2.611163237,-8.16423768,10.21253072,-13.64413818,2.064846755,-1.249855593,1.150765489,-3.251876047,-10.23429904,13.24347305,-13.98780031,-1.296693567,0.801740662,-3.151411696]
["Pd-t_107","c1(c([cH][cH][cH][cH]1)O)Cl",2.202747,2.15716,2.124092,1.406305,1.422011,68.01161,0.2892,0.10211,0.11371,0.05527,1.30871,1.92321,1.9894,1.89974,1.94589,1.08124,1.01681,1.15163,1.21935,1.00194,0.93987,1.07248,1.22513,1.08848,0.99677,1.13631,1.22809,0.36967,-0.46794,-0.25739,-0.48469,-5.308533797,-10.97528795,10.62338034,-15.65631802,2.554674786,-4.937047877,1.915819405,-2.264005879,-11.47562678,14.78757435,-15.90954341,-6.831189322,-0.122267813,-4.182007137]
["Pd-t_108","c1(c([cH][cH][cH][cH]1)O)F",2.216409,2.149922,2.093387,1.401616,1.429745,68.20968,0.28188,0.07347,0.08334,0.0478,1.25147,1.9136,1.99149,1.93281,1.94047,1.08311,1.01432,1.16029,1.21268,1.00496,0.93901,1.07426,1.22774,1.09451,0.99625,1.13238,1.23173,0.48217,-0.47258,-0.26372,-0.48591,-9.353982208,-14.20906034,5.106378313,-19.74657065,0.134971753,-10.33152858,-1.240536442,-2.609701138,-15.69736847,8.054529479,-19.93656499,-12.18759837,-2.514808449,-3.697083724]
["Pd-t_109","[cH]1c(c([cH][cH][cH]1)O[CH3])O",2.108773,2.150836,2.212659,1.424794,1.405392,68.15287,0.28853,0.07837,0.09614,0.05617,1.23089,1.91686,1.98954,1.93123,1.94031,1.08829,1.01148,1.14059,1.22495,1.00122,0.93776,1.07542,1.22415,1.07955,1.04552,1.14998,1.21922,0.469,-0.51005,-0.2564,-0.48358,6.972638861,-10.58864265,19.8389784,-3.467453342,7.777790667,2.560078902,6.345143921,-2.479933953,-11.67881577,24.50888774,-3.774116224,0.83631709,4.975643507,-4.459274313]
["Pd-t_110","[cH]1[cH]c(c([cH][cH]1)P([CH3])[CH3])O",2.285068,2.209664,2.15762,1.395373,1.425868,66.81749,0.33816,0.11505,0.16085,0.03656,1.35255,1.94001,1.9785,1.91839,1.94833,1.07194,1.03521,1.15348,1.21728,0.99157,0.94584,1.08129,1.21591,1.07827,1.07489,1.14036,1.22331,0.20836,-0.53327,-0.25267,-0.49622,-9.212223306,-5.145315936,9.083805895,-19.31155499,0.9793969,-8.804979984,-0.16422627,-2.124757018,-5.508813654,12.57939428,-19.3389709,-10.16598893,-2.412246959,-4.357039129]
["Pd-t_111","[CH]1[CH][CH][CH]C(C([CH]1)S)O",2.135713,2.174164,2.23951,1.424018,1.401483,67.54233,0.32431,0.11656,0.14459,0.06168,1.33195,1.9314,1.97841,1.90084,1.94786,1.08136,1.03716,1.13924,1.22711,0.99587,0.94443,1.07762,1.21965,1.07534,1.02829,1.1526,1.21636,0.25725,-0.49007,-0.25558,-0.50165,7.787363959,-5.604969521,24.42932198,-2.555038742,10.85169296,8.694199368,10.58568456,-1.492480452,-5.335604578,30.2412192,-2.828375823,6.754660712,7.799716494,-4.77694121]
["Pd-t_112","c1(c([cH][cH][cH][cH]1)O)S[CH3]",2.18303,2.171518,2.183255,1.410595,1.414503,67.73886,0.31477,0.11232,0.13334,0.04838,1.3416,1.90121,1.97727,1.9199,1.94932,1.07983,1.02095,1.17767,1.19033,0.99679,0.93604,1.08537,1.21553,1.07883,1.04761,1.12323,1.24328,0.29571,-0.50916,-0.25195,-0.48729,-1.017587786,-8.308447636,13.69374724,-11.34366331,3.889578064,-2.196197776,2.547693738,-2.416454414,-9.102787445,17.68925401,-11.52463091,-3.681828956,0.796162725,-4.428562091]
["Pd-t_113","[cH]1[cH]c(c([cH][cH]1)Cl)O[CH3]",2.153636,2.171441,2.175899,1.414151,1.41063,67.32761,0.2585,0.0799,0.08014,0.02778,1.35691,1.92907,1.99193,1.94007,1.94516,1.10042,0.92135,1.16333,1.21387,1.01148,0.9012,1.06839,1.24294,1.0981,0.94774,1.13879,1.23015,0.39175,-0.43093,-0.24262,-0.41556,2.406557326,-10.03130583,13.07145373,-9.136018492,6.619195109,3.808207588,6.29798529,-4.117544917,-12.87061288,16.46734332,-9.621039796,4.355346107,7.512392843,-2.802509861]
["Pd-t_114","[cH]1[cH]c(c([cH][cH]1)F)O[CH3]",2.160707,2.162632,2.145262,1.410217,1.41668,67.58831,0.24105,0.05846,0.05194,0.02092,1.32194,1.92164,1.99329,1.94423,1.95028,1.10334,0.91419,1.16313,1.21555,1.01537,0.9044,1.0693,1.23994,1.10435,0.92722,1.13647,1.24551,0.49936,-0.42927,-0.24745,-0.41242,-1.147333009,-14.25304314,7.47110394,-12.89784807,2.227344862,-1.050140495,1.349109477,-5.087923871,-18.1546079,10.29635163,-13.37450529,-0.404823644,3.357709373,-2.370464833]
["Pd-t_115","[cH]1c(c([cH][cH][cH]1)P([CH3])[CH3])O[CH3]",2.107973,2.230806,2.344359,1.434464,1.386672,65.97037,0.31079,0.09549,0.123,0.01805,1.3931,1.94773,1.98356,1.93652,1.95722,1.09368,0.97871,1.1436,1.24008,0.99959,0.92411,1.07503,1.22419,1.08071,0.97944,1.16444,1.21612,0.23779,-0.45699,-0.2411,-0.47272,12.65755441,-0.521316483,30.77100707,1.674748889,19.8386659,18.78650106,20.05623617,-1.433747398,1.024610878,36.92875642,1.246423113,18.93693403,20.13858744,-4.170590848]
["Pd-t_116","[CH]1[CH][CH][CH]C(C([CH]1)S)O[CH3]",2.112143,2.195327,2.28025,1.428425,1.394644,66.6626,0.30179,0.1019,0.10988,0.04264,1.36166,1.94003,1.98148,1.9369,1.95547,1.09709,0.94449,1.14009,1.24054,1.00373,0.91751,1.07325,1.23042,1.08459,0.97522,1.16228,1.22089,0.26804,-0.45891,-0.24324,-0.43968,10.66590042,-5.238089524,25.2555393,-0.524284605,14.59691799,12.80179386,14.3980036,-3.030101463,-6.704203888,30.25366272,-0.989313441,12.71073839,14.67158666,-3.92727761]
["Pd-t_117","[cH]1[cH]c(c([cH][cH]1)S)O[CH3]",2.099373,2.179711,2.305345,1.432996,1.394367,66.95895,0.30979,0.10202,0.13387,0.07169,1.33729,1.93112,1.98957,1.92578,1.95094,1.08594,1.01781,1.13729,1.22996,0.99546,0.93973,1.07943,1.22354,1.07232,1.04477,1.15645,1.21304,0.24469,-0.50308,-0.25616,-0.48894,13.88126229,-3.607012194,31.12543413,3.466418578,14.79026575,12.52840721,14.28302745,-1.548289936,-3.277117637,37.53503462,3.183587271,10.67915594,13.10656354,-4.837362893]
["Pd-t_118","[cH]1[cH]c(c([cH][cH]1)S[CH3])O[CH3]",2.131418,2.189053,2.237819,1.422774,1.400148,67.03344,0.28596,0.08926,0.10559,0.02062,1.38505,1.91894,1.98049,1.94443,1.94966,1.09645,0.95959,1.13193,1.23753,1.00575,0.90271,1.0753,1.23611,1.08871,0.9714,1.17618,1.19785,0.3194,-0.45034,-0.23858,-0.44249,6.850256841,-5.593962995,20.78376499,-4.428375721,12.10215786,9.782259665,11.85432906,-2.9649722,-7.046090161,25.82799785,-4.952829753,10.11792355,11.85894314,-3.610487972]
["Pd-t_119","[cH]1[cH]c(c([cH][cH]1)Cl)P([CH3])[CH3]",2.31628,2.225708,2.129928,1.390429,1.430035,66.10386,0.31992,0.13196,0.14955,0.02317,1.42523,1.94856,1.98467,1.93769,1.9635,1.0842,0.94903,1.16383,1.21852,1.00055,0.92447,1.07322,1.2258,1.09272,0.96331,1.14568,1.23979,0.11812,-0.45823,-0.24236,-0.43206,-10.22754704,-2.674598222,6.995782685,-21.27610306,-0.472427179,-7.589162416,-1.583659537,-2.90598626,-4.732529818,9.204448457,-21.39826043,-7.514990734,-2.047471004,-2.707900178]
["Pd-t_120","[CH]1[CH]C(C([CH][CH][CH]1)P([CH3])[CH3])S",2.254384,2.223438,2.204386,1.402691,1.415625,66.31236,0.3479,0.16796,0.20684,0.03833,1.4493,1.94241,1.97164,1.9267,1.9639,1.08096,0.98331,1.15534,1.22702,0.99472,0.92156,1.07697,1.22276,1.08131,1.00355,1.15258,1.22902,-0.0157,-0.4834,-0.23448,-0.46449,-2.945789219,0.36738828,15.20390214,-13.7500807,3.087550003,-0.470067741,3.079505325,-1.90729782,0.605289871,19.96773843,-13.88458119,-2.084914525,1.030616149,-3.830634795]
["Pd-t_121","[cH]1[cH]c(c([cH][cH]1)S)P([CH3])[CH3]",2.244581,2.210196,2.226845,1.406048,1.41419,66.57894,0.36088,0.16425,0.21658,0.06096,1.42626,1.942,1.97823,1.9283,1.96199,1.0712,1.04365,1.14819,1.22384,0.98722,0.94495,1.08303,1.21511,1.07084,1.06839,1.14805,1.21907,-0.04305,-0.52364,-0.24849,-0.50539,-1.682310384,0.037041915,18.41940143,-11.89599572,4.938321722,-0.784117671,4.809173889,-1.165317446,1.225257201,23.99609535,-11.88989633,-2.510717711,1.4369728,-4.723732127]
["Pd-t_122","[cH]1[cH]c(c([cH][cH]1)S[CH3])P([CH3])[CH3]",2.286341,2.229736,2.174874,1.397527,1.421138,66.22377,0.34338,0.15337,0.18931,0.02262,1.45118,1.94007,1.98128,1.93514,1.96312,1.07997,0.98254,1.1758,1.20538,0.9952,0.9248,1.07858,1.21836,1.08464,0.99373,1.1355,1.24899,0.02045,-0.47997,-0.23525,-0.46091,-6.055848006,0.454693746,13.84494138,-16.91389826,1.617563903,-2.472345474,2.097885157,-1.462600308,1.535510695,18.5020194,-17.1544605,-3.567344149,-0.203702296,-3.501348923]
["Pd-t_123","[CH]1[CH][CH][CH]C(C([CH]1)S)Cl",2.136447,2.1977,2.259597,1.423909,1.397948,66.63555,0.30474,0.13822,0.13241,0.04471,1.39885,1.94388,1.979,1.93433,1.96165,1.09607,0.93667,1.14042,1.24064,1.00456,0.91979,1.07184,1.22955,1.0876,0.9434,1.16229,1.22232,0.16153,-0.43171,-0.24417,-0.43112,7.633389321,-6.144665771,21.54940876,-3.558991991,12.94234982,11.37207508,12.88506444,-3.164275651,-7.703639065,26.28866549,-4.015492966,11.55610493,13.26056642,-3.663974414]
["Pd-t_124","[CH]1[CH][CH][CH]C(C([CH]1)S)S[CH3]",2.183406,2.20352,2.235643,1.414352,1.405669,66.62798,0.32801,0.15857,0.17042,0.04372,1.41776,1.93377,1.97823,1.93616,1.9598,1.0874,0.9666,1.16822,1.21364,0.99929,0.91055,1.07725,1.22964,1.08357,0.97757,1.14201,1.24139,0.07035,-0.46121,-0.2354,-0.45351,2.891440578,-2.965969941,18.81757535,-8.029517558,6.812430538,6.316120329,6.883458395,-2.463428557,-3.24955426,23.73186972,-8.371937215,6.17563339,5.558891461,-3.872301459]
["Pd-t_125","[cH]1c(c([cH][cH][cH]1)S)Cl",2.286159,2.182813,2.117133,1.396159,1.429731,66.97527,0.31416,0.13736,0.15529,0.07197,1.36557,1.93625,1.98881,1.9366,1.95844,1.0746,1.01438,1.15791,1.2137,0.99623,0.94148,1.07794,1.22317,1.08582,1.00055,1.13807,1.23339,0.13222,-0.47586,-0.25686,-0.4769,-11.61194705,-7.151493016,8.482498202,-21.81439368,0.169659879,-9.593015199,-0.525953781,-1.959067395,-7.279241502,12.52931019,-21.97380005,-11.49497918,-2.825413976,-3.995726401]
["Pd-t_126","c1(c([cH][cH][cH][cH]1)S)S[CH3]",2.261459,2.19529,2.167161,1.403115,1.419458,66.94358,0.3395,0.15387,0.18149,0.06802,1.41459,1.91887,1.97425,1.934,1.96169,1.07163,1.04117,1.17597,1.19161,0.99115,0.95094,1.0872,1.20493,1.07788,1.02519,1.12344,1.24968,0.04776,-0.49482,-0.25235,-0.49748,-5.988321655,-3.758552721,15.16275631,-16.22478561,3.321479456,-2.687229999,3.763905382,-0.958998433,-2.284644683,20.51370978,-16.341697,-4.7141877,0.184958572,-4.530465323]
["Pd-t_127","[cH]1c(c([cH][cH][cH]1)S[CH3])Cl",2.231824,2.201227,2.152695,1.401702,1.419336,66.80324,0.29255,0.12059,0.12037,0.03069,1.45647,1.92546,1.95257,1.93181,1.96505,1.09125,0.94674,1.12812,1.24089,1.00587,0.95102,1.08028,1.18764,1.09585,0.94062,1.18322,1.19178,0.20363,-0.42861,-0.24339,-0.42359,-4.629222846,-6.926580882,8.463817229,-15.85400877,1.539664811,-1.291271253,1.030704,-3.548129793,-9.38848459,10.94970437,-16.20587873,-1.047508718,0.9938817129999999,-2.657893906]
["Pd-t_128","[CH]1[CH]N(CN1[CH][N][CH3])[CH3]",2.255826,2.214282,2.152514,1.396596,1.422656,66.84746,0.34895,0.13151,0.1094,0.01806,1.89536,1.92493,1.96947,1.36472,1.94897,1.08047,1.05661,1.10319,1.21976,0.99742,0.97648,1.01328,1.22343,1.08611,1.05919,1.1003,1.23696,0.29169,-0.49898,-0.22863,-0.47668,-6.820945849,0.222049434,12.00422677,-17.58993299,0.530599238,-4.758305418,0.829072487,-1.179950351,2.58330744,17.46771726,-17.79210667,-5.152979715,-1.486994759,-3.382171596]
["Pd-t_129","[CH]1[CH]N(CN1[CH]O)[CH3]",2.270384,2.213239,2.124901,1.391394,1.429272,66.79282,0.33527,0.10751,0.09375,0.01588,1.7372,1.91126,1.98473,1.53359,1.95,1.08613,0.98893,1.13162,1.21582,1.0028,0.95589,1.03661,1.22704,1.09409,1.01908,1.1047,1.24232,0.33575,-0.47621,-0.2405,-0.43899,-9.094765984,-3.787820415,5.438551986,-20.05219312,-0.591897552,-8.444730885,-2.204038514,-3.064034693,-5.658995622,6.772947609,-20.29342867,-8.46842127,-2.332879494,-2.632341071]
["Pd-t_130","[CH]1[CH]N(CN1[CH]S)[CH3]",2.239411,2.222772,2.193389,1.400296,1.416792,66.47666,0.36285,0.14051,0.17464,0.02428,1.82127,1.91303,1.97266,1.50217,1.95552,1.08346,1.01354,1.12288,1.22133,0.99693,0.95508,1.03225,1.22714,1.0853,1.03494,1.11368,1.2376,0.13388,-0.48824,-0.22971,-0.45814,-3.7689788,1.486088007,14.56807136,-14.70542075,2.008699671,-2.004937748,1.926325178,-2.040072661,1.445343783,18.90737203,-14.9126371,-1.93646825,0.307470487,-3.486276132]
["Pd-t_131","c1([cH][cH][cH][cH]n1)[CH][N][CH3]",2.18076,2.190764,2.173386,1.409999,1.411391,67.42755,0.30606,0.08639,0.09897,0.01668,1.80979,1.94094,1.96492,1.41788,1.94719,1.08769,1.04125,1.09957,1.23073,1.00278,0.9536,1.02795,1.22571,1.08841,1.02006,1.11501,1.23055,0.41025,-0.47055,-0.22811,-0.47559,-0.462830041,-4.261254747,15.04593277,-11.43321275,3.935500501,2.654910724,4.724294376,-1.746056615,-2.723993927,20.79744345,-11.8027948,2.394075524,2.965998179,-3.397538688]
["Pd-t_132","c1([cH][cH][cH]n1)[CH][N][CH3]",2.190246,2.170696,2.171176,1.410949,1.414032,67.92998,0.32581,0.09696,0.11695,0.03186,1.6738,1.9351,1.97292,1.50167,1.94295,1.07554,1.0852,1.12286,1.22052,0.99427,0.96599,1.05068,1.21761,1.077,1.06189,1.13331,1.22251,0.39981,-0.51176,-0.24632,-0.5209,-1.0226976,-4.841141758,17.26288481,-11.23475894,4.429471981,-0.675596719,4.845979861,-0.627880231,-1.806899357,23.54253552,-11.47440062,-2.763583533,1.193612499,-4.529847853]
["Pd-t_133","c1([cH][cH][cH][cH]n1)[CH]O",2.179698,2.182047,2.150374,1.406406,1.416716,67.58436,0.28656,0.0754,0.0839,0.01516,1.68345,1.9307,1.97829,1.55583,1.94837,1.09418,0.9596,1.13606,1.228,1.00839,0.94006,1.04126,1.22884,1.09519,1.00855,1.10362,1.23662,0.44251,-0.45993,-0.23675,-0.43459,-2.04129756,-8.743267513,9.189931641,-13.20394996,1.946929469,-1.336749412,1.01420739,-3.616859708,-11.21864135,12.267508,-13.60282292,-1.166433786,1.165340036,-2.917691831]
["Pd-t_134","[CH]([N][CH3])C1[CH][CH][CH]O1",2.220377,2.184011,2.124099,1.400144,1.423432,67.30533,0.27851,0.06162,0.08136,0.01673,1.64762,1.94941,1.96672,1.59944,1.95032,1.09081,0.99974,1.11556,1.22321,1.00805,0.93429,1.04941,1.22969,1.09883,0.96188,1.12719,1.24067,0.4499,-0.4451,-0.23965,-0.44513,-6.28357515,-8.746083778,6.531290998,-17.44186259,0.455870955,-4.128840097,-0.131468993,-3.22302502,-10.7675834,8.984745283,-17.78415423,-4.089758774,-0.314798549,-2.540146047]
["Pd-t_135","c1([cH][cH][cH][cH]n1)[CH]P[CH3]",2.253614,2.218746,2.165181,1.40071,1.417841,66.48193,0.32521,0.10567,0.18257,0.02607,1.91945,1.95636,1.9467,1.40274,1.95597,1.08437,1.04783,1.08448,1.22818,0.99997,0.97169,1.01466,1.22749,1.08819,1.02343,1.09254,1.23241,0.18126,-0.45312,-0.23221,-0.46174,-4.878627951,-2.045616711,13.04309342,-15.84439218,2.110996978,-0.416866816,2.772390636,-1.745358824,0.371494705,18.17122311,-16.09458293,-0.42637673,0.962863894,-3.209921983]
["Pd-t_136","c1([cH][cH][cH][cH]n1)[CH]S",2.164958,2.20456,2.22166,1.414789,1.405212,66.92012,0.31715,0.09745,0.15541,0.02316,1.8033,1.94035,1.96093,1.49654,1.95395,1.09119,0.99013,1.12061,1.23271,1.00264,0.94673,1.03503,1.22785,1.08724,1.02419,1.1064,1.23023,0.24923,-0.46465,-0.23059,-0.4517,3.490568301,-3.16028155,18.29933053,-7.660933872,7.259918587,6.786777302,7.51144342,-2.598955029,-3.997204187,23.15841657,-8.049086458,6.882571723,8.50463801,-3.614947058]
["Pd-t_137","c1([cH][cH][cH]n1)[CH]O",2.191226,2.163229,2.141161,1.405886,1.420689,68.18209,0.308,0.08613,0.107,0.03012,1.55726,1.92661,1.98169,1.6159,1.94308,1.07916,1.0428,1.13497,1.21906,0.99894,0.95761,1.05824,1.21964,1.08323,1.04507,1.1322,1.22699,0.4418,-0.50416,-0.2523,-0.49317,-4.231011903,-8.477145542,10.97318768,-14.51360035,2.045759156,-5.812874879,1.049114516,-2.110521953,-9.122128558,14.83142036,-14.72147371,-7.588745122,-1.054785952,-4.280283988]
["Pd-t_138","C1([CH][CH][CH][N]1)[CH]S",2.167564,2.180652,2.217389,1.415673,1.408,67.5522,0.33341,0.1076,0.16741,0.03975,1.65991,1.935,1.97818,1.58495,1.94968,1.07768,1.05809,1.12559,1.22399,0.99378,0.96078,1.05742,1.21831,1.07534,1.0519,1.13806,1.22133,0.23934,-0.50398,-0.24827,-0.50258,3.333823833,-3.01082059,21.02540654,-6.937645766,7.405329596,3.860696917,7.320844788,-1.303473185,-2.257759645,26.80409969,-7.191188671,2.079330314,4.191233417,-4.71670276]
["Pd-t_139","C1([CH][CH][CH]O1)[CH]O",2.13066,2.172925,2.187386,1.419099,1.406484,67.55042,0.25158,0.05648,0.06869,0.01544,1.53948,1.94005,1.97647,1.7214,1.95242,1.10528,0.90817,1.14408,1.23821,1.01388,0.92457,1.05661,1.23206,1.09795,0.97244,1.12212,1.23027,0.4801,-0.43826,-0.24546,-0.41271,4.174054703,-13.44341844,13.41253428,-7.353810398,6.999058287,4.13950965,6.58396356,-4.579150686,-16.8669053,16.99170888,-7.900674068,4.891344441,7.838922691,-2.874923887]
["Pd-t_140","[CH]1[CH][CH]C(O1)[CH]S",2.269822,2.201357,2.118893,1.395618,1.426865,66.64088,0.28978,0.07286,0.1265,0.02436,1.6515,1.95229,1.96715,1.66888,1.9582,1.08995,0.97995,1.12854,1.22173,1.00762,0.93161,1.05614,1.23076,1.10176,0.93297,1.13252,1.24336,0.28848,-0.42788,-0.2445,-0.43601,-9.368269355,-9.096229338,4.230408238,-20.50625559,-0.144088219,-4.912120042,-0.790844578,-3.341960755,-11.713406,5.204857222,-20.82765554,-4.682010243,-0.777127837,-2.180473003]
["Pd-t_141","C12[CH][CH][CH]C(N2CN([CH]1)[CH3])[N][CH3]",2.249404,2.192932,2.177347,1.400707,1.421185,67.07967,0.36931,0.11319,0.15773,0.05734,1.3092,1.92077,1.977,1.9015,1.94491,1.06839,1.07538,1.14712,1.21672,0.98769,0.94333,1.0787,1.21563,1.07307,1.09068,1.14436,1.22242,0.25126,-0.54712,-0.24324,-0.52475,-5.949880392,-0.793192093,16.26379853,-16.10807565,1.798077194,-5.590406269,2.385017418,-0.258845992,3.149527283,24.21648816,-16.24090885,-7.744533892,-1.72814748,-4.507372955]
["Pd-t_142","C12[CH][CH][CH]C(N2CN([CH]1)[CH3])N([CH3])[CH3]",2.283101,2.212447,2.139077,1.393212,1.427093,66.65916,0.34371,0.1037,0.11865,0.02415,1.35537,1.93061,1.98252,1.9036,1.94807,1.0765,1.01808,1.16102,1.21598,0.99498,0.92151,1.07179,1.22387,1.08572,1.02101,1.14049,1.23814,0.29216,-0.50221,-0.2303,-0.48805,-9.27634165,1.96582756,12.64304575,-20.01204503,-0.151718113,-6.921990019,0.609182943,-0.382109037,6.031724012,20.42273401,-20.27745478,-8.237639408,-2.396973366,-3.293014975]
["Pd-t_143","C12[CH][CH][CH]C(N2CN([CH]1)[CH3])O",2.264755,2.191283,2.139396,1.394625,1.429095,67.27123,0.35471,0.10317,0.13968,0.04964,1.28894,1.92178,1.97935,1.91664,1.94389,1.07188,1.03798,1.15524,1.21297,0.99255,0.94594,1.07826,1.2172,1.07991,1.07336,1.14059,1.22738,0.30365,-0.53765,-0.25186,-0.49538,-9.901860561,-4.790669247,8.489151063,-20.06825424,-0.047449796,-11.20120285,-1.051305154,-1.78903101,-5.064254822,11.75562174,-20.16786518,-12.97875544,-3.507972291,-4.234079172]
["Pd-t_144","C12[CH][CH][CH]C(N2CN([CH]1)[CH3])P([CH3])[CH3]",2.22829,2.228281,2.242449,1.407873,1.408377,66.22715,0.37426,0.14298,0.21235,0.02664,1.47665,1.93221,1.97221,1.8658,1.95691,1.07714,1.02165,1.15342,1.22347,0.99042,0.92021,1.07353,1.22413,1.07717,1.02985,1.15181,1.23093,0.04194,-0.50709,-0.22656,-0.49228,0.757034339,5.643009177,23.10989435,-10.03246673,5.143461016,3.797132036,5.956211968,-0.680390268,9.186012213,30.08281685,-10.14285829,2.462732021,2.784450123,-4.156833318]
["Pd-t_145","C12[CH][CH][CH]C(N2CN([CH]1)[CH3])S",2.22996,2.199805,2.224272,1.404214,1.415656,66.73414,0.37972,0.13987,0.20116,0.06752,1.40545,1.9246,1.97808,1.87448,1.95283,1.06982,1.05139,1.14896,1.21795,0.98622,0.94538,1.07945,1.21637,1.07141,1.08585,1.14583,1.22365,0.07441,-0.54412,-0.24546,-0.50558,-2.462600244,1.520939913,19.34213606,-12.69233729,3.641929988,-2.626618808,3.666032647,-0.968241655,2.893341933,25.31542258,-13.18890478,-4.475464071,0.103601901,-4.684180172]
["Pd-t_146","C12[CH][CH][CH]C(N2CN([CH]1)[CH3])S[CH3]",2.265411,2.212285,2.166586,1.397316,1.421652,66.53665,0.35935,0.13376,0.16729,0.0298,1.4306,1.92856,1.97923,1.88298,1.95344,1.07925,0.99383,1.14952,1.2302,0.99545,0.91672,1.0721,1.22783,1.08423,1.01124,1.15517,1.22383,0.13644,-0.49131,-0.23046,-0.46919,-5.72162363,2.959305784,14.75843907,-16.56258679,1.111539839,-4.267864938,1.030333769,-1.861131909,3.480892097,20.3578112,-16.82123386,-4.702654067,-1.097483614,-3.689677224]
["Pd-t_147","[cH]1[cH]c(c2c([cH][cH]1)[cH][cH]n2)Cl",2.210552,2.181753,2.139527,1.402184,1.42101,67.27676,0.29083,0.09573,0.09945,0.02902,1.39281,1.93278,1.98723,1.87104,1.95275,1.0897,0.94928,1.16091,1.22279,1.00619,0.92031,1.06498,1.23017,1.09531,0.96107,1.13025,1.24022,0.34874,-0.44351,-0.23996,-0.43864,-4.768906572,-7.21072996,8.82654311,-15.86867996,1.301072959,-2.863547759,0.74143444,-3.295858223,-9.112160562,11.90712148,-16.21534158,-3.107115765,0.314520562,-2.935755334]
["Pd-t_148","[cH]1c(c2c([cH][cH]1)[cH][cH][cH]n2)Cl",2.198898,2.184755,2.152279,1.404619,1.417589,67.20859,0.28585,0.09417,0.10432,0.02733,1.45114,1.93359,1.98856,1.81797,1.95386,1.09143,0.94254,1.15741,1.22565,1.00607,0.91959,1.061,1.23085,1.09422,0.97353,1.12781,1.23905,0.3431,-0.45103,-0.23589,-0.43321,-2.904179031,-6.53864165,10.82867652,-14.11494011,2.150319893,-0.826587547,1.789231813,-3.378658167,-8.216634765,14.72841899,-14.47157914,-0.813811444,1.468950709,-2.958025664]
["Pd-t_149","[cH]1[cH]c(c2c([cH][cH]1)[cH][cH]n2)F",2.221137,2.175469,2.116044,1.398127,1.427015,67.35693,0.28119,0.06654,0.05885,0.02058,1.33935,1.92548,1.98784,1.91349,1.95063,1.09277,0.93916,1.16928,1.21584,1.01006,0.92224,1.06767,1.23206,1.10285,0.94007,1.1276,1.2462,0.45873,-0.4329,-0.25021,-0.43264,-7.560476424,-11.47705499,3.342565047,-18.65959783,-0.084053709,-6.515928925,-1.762781639,-4.401587946,-14.44128108,5.107947715,-19.00966369,-6.655482129,-0.973498934,-2.385371333]
["Pd-t_150","[cH]1c(c2c([cH][cH]1)[cH][cH][cH]n2)F",2.210128,2.177752,2.122024,1.400068,1.424445,67.41144,0.27382,0.06736,0.06337,0.01822,1.37683,1.92719,1.9892,1.87349,1.95101,1.09429,0.93377,1.16506,1.22055,1.01022,0.91986,1.06394,1.23174,1.10151,0.95605,1.12654,1.24386,0.46165,-0.44391,-0.24396,-0.42952,-6.013539399,-10.70764992,4.823600971,-17.24808876,0.20676329,-5.055907684,-1.256168971,-4.258498096,-13.92481525,6.873131463,-17.60474912,-4.964899908,-0.500552177,-2.367681826]
["Pd-t_151","[CH]1C(C2C([CH][CH]1)[CH][CH][N]2)[N][CH3]",2.169794,2.194675,2.184321,1.412195,1.409329,67.43088,0.29725,0.08354,0.10273,0.01488,1.32658,1.9007,1.98606,1.91092,1.9475,1.09,0.97811,1.14449,1.23208,1.00389,0.91174,1.06969,1.22775,1.08837,0.98497,1.15383,1.22871,0.42923,-0.47221,-0.23112,-0.46142,0.987819339,-5.50279897,15.41109088,-10.05141753,4.70693745,3.436606833,5.036386475,-2.192123981,-5.297859224,20.12527105,-10.39904677,3.356332617,3.695288418,-3.46761775]
["Pd-t_152","[cH]1[cH]c(c2c([cH][cH]1)[cH][cH]n2)[N][CH3]",2.182913,2.169838,2.182079,1.412533,1.412194,67.83717,0.32854,0.09188,0.12512,0.0424,1.25627,1.92249,1.98148,1.91132,1.94229,1.07513,1.07113,1.14245,1.2217,0.9931,0.93855,1.077,1.21813,1.07515,1.0561,1.14749,1.22007,0.39582,-0.51566,-0.24458,-0.52707,-0.003834086,-3.946973894,18.62599341,-10.25422939,4.933090171,0.356996087,5.62356578,-0.448231648,-0.287289138,26.70737216,-10.4718599,-1.842622246,1.754165299,-4.554128097]
["Pd-t_153","[CH]1C(c2c([CH][CH]1)[cH][cH][cH]n2)[N][CH3]",2.157428,2.172161,2.213528,1.417938,1.407083,67.69681,0.3282,0.09001,0.12266,0.04939,1.34487,1.92171,1.98044,1.82748,1.94216,1.07704,1.07017,1.13415,1.22594,0.99285,0.94075,1.07364,1.21897,1.07332,1.06877,1.14978,1.21506,0.39091,-0.52338,-0.24403,-0.52437,3.629748136,-3.798902869,21.90416589,-6.658991165,7.09053795,3.72728327,7.762019458,-0.514201774,0.002473644,30.69250619,-6.871397025,1.522156027,3.923149222,-4.65990683]
["Pd-t_154","[cH]1[cH]c(c2c([cH][cH]1)[cH][cH]n2)N([CH3])[CH3]",2.199662,2.183105,2.157236,1.406462,1.416158,67.48946,0.29736,0.08373,0.0942,0.02272,1.31268,1.93552,1.98606,1.90372,1.94599,1.08281,1.01232,1.15447,1.22444,1.00013,0.91677,1.07054,1.22488,1.08692,0.99526,1.14052,1.23343,0.41532,-0.47332,-0.23057,-0.49049,-3.26636839,-2.761559186,14.18216212,-14.15531787,2.563649434,-0.200598004,3.637002152,-0.981194716,-0.159470371,21.5229862,-14.46549355,-1.365560907,1.0778733,-3.460232585]
["Pd-t_155","[cH]1c(c2c([cH][cH]1)[cH][cH][cH]n2)N([CH3])[CH3]",2.189995,2.188371,2.171572,1.408462,1.413087,67.38813,0.29325,0.08385,0.09063,0.01867,1.40388,1.93567,1.98594,1.81634,1.94671,1.08406,1.01162,1.14933,1.22626,0.99985,0.91992,1.06455,1.22444,1.08598,1.01056,1.13647,1.2325,0.42202,-0.48247,-0.22704,-0.48794,-1.507653016,-1.905879647,16.50459232,-12.49679513,3.652928983,2.183968861,5.153589028,-0.915966934,1.254376175,25.28013392,-12.79520438,1.622792316,2.59629627,-3.492775253]
["Pd-t_156","[CH]1C(C2C([CH][CH]1)[CH][CH][N]2)O",2.146199,2.187083,2.18636,1.418076,1.405201,67.5597,0.27409,0.07495,0.08349,0.01293,1.32578,1.9007,1.98939,1.92695,1.94886,1.09728,0.95399,1.14178,1.23723,1.00936,0.91256,1.0693,1.23082,1.09424,0.94018,1.15925,1.22652,0.46329,-0.43683,-0.24025,-0.44663,2.98959381,-9.485740482,15.39178303,-8.233587575,8.756006593,6.915133217,8.976231855,-2.932543738,-10.38122361,19.59058421,-8.687869675,7.120371658,9.166697455,-3.256344546]
["Pd-t_157","[cH]1[cH]c(c2c([cH][cH]1)[cH][cH]n2)O",2.183121,2.161013,2.150459,1.407698,1.418928,68.18155,0.3103,0.08583,0.1128,0.03879,1.23584,1.9211,1.98461,1.92771,1.94167,1.07863,1.03109,1.15063,1.21883,0.99804,0.93946,1.07679,1.21981,1.08134,1.04217,1.14338,1.22557,0.438,-0.50902,-0.25194,-0.49645,-3.140648017,-8.547444232,11.9659474,-13.43026081,2.388838326,-5.041929898,1.432860727,-2.031417415,-9.046759587,15.9562289,-13.63657983,-6.920938312,-0.748425529,-4.370625348]
["Pd-t_158","[cH]1c(c2c([cH][cH]1)[cH][cH][cH]n2)O",2.162001,2.163598,2.178665,1.412417,1.413776,68.09676,0.3099,0.08379,0.115,0.04282,1.29007,1.92027,1.98438,1.87221,1.94095,1.08034,1.03208,1.14431,1.22267,0.99757,0.93913,1.07496,1.21997,1.0793,1.05667,1.1462,1.22181,0.4358,-0.52022,-0.24945,-0.49735,0.171701796,-8.477800662,14.46705668,-10.14768635,3.985599017,-2.156561107,2.908286084,-2.098850267,-9.12790667,18.57161402,-10.35619663,-3.883307357,0.895879712,-4.4678712]
["Pd-t_159","[cH]1[cH]c(c2c([cH][cH]1)[cH][cH]n2)O[CH3]",2.220634,2.176937,2.118628,1.399997,1.424527,67.4589,0.28849,0.07423,0.07624,0.02582,1.317,1.92828,1.98714,1.90762,1.94811,1.08729,0.97774,1.16047,1.2221,1.0059,0.91832,1.06785,1.22903,1.09642,0.96464,1.13241,1.23988,0.44864,-0.45002,-0.2392,-0.46327,-7.087444326,-7.640045319,7.459767344,-18.07512623,0.263946394,-5.009721692,0.108173939,-2.382359913,-8.063922049,10.8859368,-18.36543118,-5.522686017,-0.945044493,-2.752731375]
["Pd-t_160","[CH]1C2C(C([CH][CH][CH]1)[N][CH3])O[CH][CH]2",2.224023,2.180166,2.118711,1.399488,1.424291,67.34927,0.29008,0.07072,0.07941,0.02618,1.30237,1.93097,1.98306,1.92822,1.94755,1.08779,0.97107,1.15999,1.21847,1.00567,0.9125,1.07142,1.23116,1.09626,0.96183,1.13951,1.24229,0.44274,-0.45624,-0.23889,-0.45302,-6.810975342,-7.62221023,7.784910395,-17.82280948,0.365014409,-4.722160842,-0.062726527,-2.824784583,-8.192607407,11.25354032,-18.18757037,-5.170686165,-0.782755347,-2.81863624]
["Pd-t_161","[cH]1c(c2c([cH][cH]1)[cH][cH][cH]n2)O[CH3]",2.207256,2.179511,2.129491,1.402433,1.421086,67.45036,0.28197,0.07501,0.07773,0.02359,1.37624,1.92927,1.98784,1.84634,1.94837,1.08882,0.97262,1.15556,1.22594,1.00585,0.91782,1.06293,1.22943,1.09491,0.98189,1.12936,1.23748,0.4546,-0.46002,-0.23421,-0.45884,-5.174889854,-6.91216886,9.688360324,-16.24953586,0.901006468,-2.993749808,1.043194587,-2.33292342,-6.422778831,14.36400259,-16.572514,-3.33411939,-0.073410512,-2.805381347]
["Pd-t_162","[CH]1C(C2C([CH][CH]1)[CH][CH][N]2)P[CH3]",2.222067,2.220872,2.189603,1.406076,1.412718,66.66004,0.32264,0.11793,0.17541,0.02182,1.45767,1.90401,1.97012,1.87041,1.9538,1.08784,0.97006,1.13902,1.23586,1.00122,0.91418,1.06747,1.2327,1.08751,0.9695,1.15791,1.22409,0.20761,-0.45525,-0.23384,-0.45039,-1.526920083,-3.389316425,13.94168774,-12.54336328,3.782325938,2.07426066,4.045057472,-2.388151203,-1.944556226,17.50002712,-12.86362556,2.398242191,2.710541368,-3.29194256]
["Pd-t_163","[cH]1[cH]c(c2c([cH][cH]1)[cH][cH]n2)P([CH3])[CH3]",2.163633,2.215863,2.265131,1.420429,1.399012,66.6503,0.33012,0.11443,0.1727,0.02442,1.4593,1.94427,1.97388,1.84832,1.95418,1.08347,1.01305,1.14518,1.23081,0.99596,0.92315,1.07106,1.22264,1.07946,1.00407,1.15144,1.22505,0.1782,-0.47742,-0.23103,-0.48888,5.748248879,0.430082804,24.43944372,-5.066258461,10.39752067,10.78059042,11.47201232,-0.906212291,2.627007864,30.14765746,-5.434951962,10.33183292,11.44979219,-4.239783865]
["Pd-t_164","[cH]1c(c2c([cH][cH]1)[cH][cH][cH]n2)P([CH3])[CH3]",2.149804,2.224954,2.295518,1.424263,1.394761,66.35143,0.32905,0.10598,0.16964,0.01918,1.56219,1.94585,1.97346,1.75785,1.95515,1.08519,1.01707,1.13794,1.23337,0.99558,0.92727,1.06629,1.22248,1.07846,1.01506,1.1496,1.22243,0.18208,-0.48253,-0.2298,-0.49015,8.06820355,1.319396251,27.05413983,-2.816202129,18.422106,13.52828729,14.70601688,-1.068367151,3.930283383,33.91057137,-3.163999547,13.14086889,14.30273503,-4.308853891]
["Pd-t_165","[CH]1C(C2C([CH][CH]1)[CH][CH][N]2)S",2.210297,2.211711,2.174387,1.407501,1.412599,66.97529,0.30887,0.10796,0.14423,0.0195,1.41374,1.87687,1.98632,1.89526,1.95187,1.08977,0.96857,1.14533,1.23231,1.00392,0.90901,1.06905,1.23272,1.09141,0.96018,1.15731,1.22877,0.29308,-0.45464,-0.23294,-0.45303,-1.986828437,-5.223248913,12.9456819,-13.05919846,3.795569536,2.845406444,4.274667146,-2.320105273,-4.67779212,17.26243614,-13.41446952,3.100971187,3.075014863,-3.187996156]
["Pd-t_166","[cH]1[cH]c(c2c([cH][cH]1)[cH][cH]n2)S",2.16565,2.179183,2.226469,1.416693,1.407105,67.46386,0.33444,0.11589,0.16464,0.05331,1.36763,1.92983,1.9813,1.87444,1.94936,1.07656,1.04601,1.14203,1.22364,0.99256,0.94248,1.07688,1.21828,1.07353,1.05036,1.14909,1.22007,0.2239,-0.5105,-0.24819,-0.50552,4.066459328,-2.913748558,21.99972876,-6.185824152,7.726593381,4.363792391,7.636426469,-1.254354839,-2.118015678,27.93710288,-6.417005111,2.420111542,4.440047407,-4.766810689]
["Pd-t_167","[cH]1c(c2c([cH][cH]1)[cH][cH][cH]n2)S",2.144986,2.184362,2.264519,1.421783,1.401992,67.16074,0.33087,0.10832,0.16636,0.06142,1.45265,1.92889,1.98288,1.8021,1.9504,1.0782,1.04625,1.13568,1.22692,0.99186,0.94381,1.07501,1.21855,1.07156,1.06284,1.15067,1.21661,0.21037,-0.51879,-0.24723,-0.50486,7.498317793,-2.25306838,25.48207041,-2.788980745,9.922847006,7.527001275,9.774911523,-1.244860613,-1.360046349,31.96886718,-3.022872548,5.637098033,6.627497066,-4.845676146]
["Pd-t_168","[cH]1[cH]c(c2c([cH][cH]1)[cH][cH]n2)S[CH3]",2.189702,2.190736,2.187146,1.41008,1.411329,67.17785,0.31146,0.11026,0.13758,0.02806,1.40971,1.93577,1.97796,1.87074,1.95191,1.08562,0.98579,1.13985,1.24055,1.0009,0.91552,1.07148,1.22518,1.08648,0.98782,1.15727,1.21669,0.26429,-0.46525,-0.23145,-0.46803,-0.402635516,-2.522665501,15.80467394,-11.3876938,4.70723489,2.66972247,4.943065698,-2.210824407,-2.852629085,20.90633024,-11.72994403,2.320469229,3.289545472,-3.752158394]
["Pd-t_169","[cH]1c(c2c([cH][cH]1)[cH][cH][cH]n2)S[CH3]",2.176988,2.195491,2.206077,1.412856,1.407723,67.04569,0.3085,0.10442,0.13892,0.02244,1.48756,1.93621,1.98024,1.80131,1.95181,1.08738,0.9816,1.13727,1.24158,1.00067,0.91335,1.06679,1.22964,1.08564,1.00231,1.15194,1.2162,0.26619,-0.47271,-0.22887,-0.46431,1.721724287,-2.471925043,18.01314518,-9.315247898,6.180546793,5.026944959,6.46774557,-2.208471244,-2.26874358,23.81200902,-9.732259668,4.900231865,5.139112372,-3.663648109]
["Pd-t_170","[cH]1c(c2c([cH][cH]1)[cH][cH]n2)Cl",2.230944,2.165008,2.115779,1.400579,1.427385,67.75346,0.29882,0.09774,0.11524,0.0485,1.3626,1.9213,1.98959,1.86238,1.94897,1.07825,1.01635,1.15652,1.21279,0.99956,0.94422,1.06946,1.22408,1.08749,1.00605,1.13064,1.23462,0.35475,-0.47616,-0.25535,-0.47989,-8.328168393,-7.829931728,9.091484107,-18.66410523,0.798142519,-8.646736395,0.079875748,-2.178093485,-7.89031074,13.08106718,-18.87045562,-10.59430781,-2.076970249,-4.053595373]
["Pd-t_171","[cH]1c(c2c([cH][cH]1)[cH][cH]n2)F",2.243154,2.158472,2.091701,1.396909,1.433914,67.83801,0.28848,0.06975,0.07804,0.041,1.30585,1.90672,1.99019,1.91179,1.94503,1.08066,1.00849,1.17146,1.20135,1.00295,0.94464,1.07338,1.22669,1.0942,0.99833,1.12355,1.23954,0.46486,-0.47254,-0.26562,-0.47777,-11.65422051,-11.31702237,3.739013315,-21.99069576,-0.53572976,-13.22147882,-2.241889917,-2.859531067,-12.86526712,5.869380272,-22.17362559,-15.0687139,-3.353503802,-3.572472161]
["Pd-t_172","[cH]1c(c2c([cH][cH]1)[cH][cH]n2)N([CH3])[CH3]",2.144236,2.1676,2.217352,1.420572,1.406051,67.86059,0.30499,0.0855,0.10602,0.03739,1.29155,1.92672,1.98784,1.89439,1.94388,1.07953,1.03843,1.13984,1.22754,0.9942,0.94127,1.07501,1.21898,1.0737,1.0691,1.14857,1.21558,0.41856,-0.52369,-0.24753,-0.50319,5.179923112,-5.422084869,22.19257074,-5.226056392,7.288731336,3.867796565,7.172349566,-1.276439426,-3.131004443,28.54909958,-5.438262077,2.002164782,4.112051067,-4.578669386]
["Pd-t_173","[cH]1[cH]c(c2c([cH][cH]1)[cH][cH]n2)O",2.184159,2.161115,2.149782,1.40758,1.419112,68.17845,0.3103,0.0858,0.11277,0.03877,1.23591,1.92112,1.98464,1.92765,1.94168,1.0786,1.03092,1.15073,1.21876,0.99805,0.93953,1.07678,1.21981,1.0814,1.04226,1.14329,1.22561,0.438,-0.50913,-0.25201,-0.49626,-3.140653037,-8.547443605,11.9659474,-13.43026081,2.388838326,-5.041925506,1.432860727,-2.031417415,-9.046110741,15.9562289,-13.63658234,-6.920936429,-0.748425529,-4.36999219]
["Pd-t_174","[cH]1c(c2c([cH][cH]1)[cH][cH]n2)O[CH3]",2.237989,2.159478,2.101298,1.39994,1.429928,67.90347,0.291,0.07769,0.0947,0.04722,1.28274,1.91668,1.98914,1.90584,1.94486,1.07689,1.03896,1.1559,1.21265,0.99957,0.94215,1.07286,1.22318,1.08801,1.01451,1.13319,1.23268,0.45136,-0.48563,-0.25566,-0.50039,-9.634875764,-8.913897522,8.092944387,-19.92945718,0.188778226,-10.51230417,-0.11470067,-1.36956442,-7.354821944,12.23938802,-20.08916224,-12.65893933,-2.774439456,-3.949735565]
["Pd-t_175","c12c(c([cH][cH][cH]1)[N][CH3])O[CH][CH]2",2.258888,2.155535,2.097828,1.398805,1.433165,67.65393,0.30223,0.07033,0.0933,0.05884,1.31577,1.90177,1.96984,1.92543,1.93826,1.07527,1.04416,1.17294,1.18493,0.99762,0.94814,1.08143,1.22188,1.08799,1.04145,1.12003,1.23185,0.42541,-0.49851,-0.26698,-0.49347,-10.79748927,-8.972161825,7.434036296,-21.06432784,0.055916789,-12.22363878,-0.784582028,-1.817554477,-8.332323136,10.77261917,-21.2161953,-14.63904901,-3.372511707,-4.810359255]
["Pd-t_176","[cH]1c(c2c([cH][cH]1)[cH][cH]n2)P([CH3])[CH3]",2.249318,2.200222,2.181301,1.402812,1.418886,67.06188,0.34692,0.11661,0.18236,0.0369,1.43079,1.93992,1.97624,1.84689,1.95129,1.07162,1.04504,1.14962,1.22239,0.98974,0.94623,1.07575,1.21597,1.07418,1.07424,1.13953,1.22071,0.17058,-0.52511,-0.2457,-0.5067,-4.844320724,-1.98637663,15.60388956,-15.0730914,2.728934313,-3.278884077,2.880904685,-0.853997184,1.061062934,21.97179829,-15.13294958,-4.862070472,-0.68945214,-4.454052802]
["Pd-t_177","[cH]1[cH]c(c2c([cH][cH]1)[cH][cH]n2)S",2.165165,2.179219,2.227039,1.416765,1.407031,67.46094,0.33443,0.11587,0.16466,0.05331,1.36752,1.92982,1.9813,1.87464,1.94935,1.07657,1.046,1.142,1.2237,0.99255,0.94248,1.07691,1.21828,1.07351,1.05028,1.14915,1.22004,0.22383,-0.51041,-0.24822,-0.50554,4.067086838,-2.913127324,22.00035,-6.185190367,7.727214616,4.364413626,7.637047704,-1.253733605,-2.117400718,27.93772412,-6.416377601,2.420732777,4.440668641,-4.766158079]
["Pd-t_178","[cH]1c(c2c([cH][cH]1)[cH][cH]n2)S[CH3]",2.209157,2.173581,2.166132,1.408356,1.416829,67.63251,0.32316,0.11113,0.1476,0.04288,1.382,1.92528,1.98023,1.86687,1.94893,1.07544,1.04735,1.13322,1.23194,0.99465,0.939,1.07608,1.2197,1.07906,1.03066,1.15834,1.20931,0.26865,-0.49501,-0.24755,-0.50431,-2.700721464,-3.522452084,16.03619375,-13.00267236,4.368090835,-1.727428353,4.287085569,-1.439570691,-2.47270943,22.18512659,-13.18434906,-3.664840378,1.230779289,-4.587443231]
["Pd-t_179","c12c(c([cH][cH][cH]1)N([CH3])[CH3])O[CH][CH]2",2.205981,2.181096,2.13577,1.403639,1.420174,67.39167,0.25589,0.06386,0.07101,0.016,1.34402,1.94102,1.98814,1.89915,1.95098,1.09045,0.96404,1.14566,1.22751,1.00654,0.91578,1.06882,1.22823,1.09522,0.96586,1.14815,1.23517,0.46938,-0.46117,-0.23791,-0.44416,-4.04934462,-8.156539388,9.386686774,-15.32067736,1.150924876,-2.880715177,0.780213303,-3.133871536,-8.7829525,12.42182965,-15.66619503,-2.931237262,0.347589712,-2.776774421]
["Pd-t_180","[CH]1[CH]C(C2C([CH][CH]1)[CH][CH]O2)O",2.12171,2.168012,2.192547,1.420925,1.405221,67.69304,0.26266,0.06636,0.06809,0.02328,1.30163,1.92947,1.98574,1.93693,1.94929,1.10249,0.92387,1.14112,1.2379,1.01167,0.9151,1.07,1.23129,1.09427,0.95552,1.15627,1.22743,0.47784,-0.44887,-0.24626,-0.42246,5.048878316,-12.34510087,15.26787992,-6.301297288,7.419369505,4.417220475,7.013898899,-4.066814499,-15.29252287,19.03892009,-6.784971328,4.687845458,7.699785526,-3.227236239]
["Pd-t_181","[CH]1[CH]c2c(c([cH][cH][cH]2)O)O1",2.099696,2.15422,2.220153,1.4272,1.403037,68.10148,0.26992,0.06929,0.09412,0.0479,1.26198,1.92092,1.98738,1.92335,1.94299,1.09181,0.99517,1.13786,1.23049,1.00344,0.93775,1.07575,1.22534,1.08126,1.02535,1.15507,1.21542,0.48,-0.49279,-0.26018,-0.47358,8.443918887,-11.80484299,20.63668354,-2.082068767,9.055508959,3.962188501,7.417582357,-2.906710406,-13.34814172,25.34661861,-2.412881372,2.422596481,6.509020668,-4.511383371]
["Pd-t_182","[CH]1[CH]c2c(c([cH][cH][cH]2)Cl)O1",2.177255,2.17646,2.154759,1.410505,1.414123,67.23674,0.24343,0.0741,0.08004,0.02373,1.40632,1.93739,1.9898,1.88593,1.95804,1.10023,0.93179,1.13608,1.23472,1.01324,0.91314,1.06463,1.23529,1.10227,0.904,1.15467,1.23502,0.40288,-0.41245,-0.24495,-0.41905,-1.458339515,-12.34698716,9.164833751,-12.94098813,3.847370487,1.374692432,4.086458072,-4.064413646,-14.62940418,12.17017367,-13.42656164,2.095368842,5.279404783,-2.339827913]
["Pd-t_183","[CH]1[CH]c2c(c([cH][cH][cH]2)F)O1",2.150167,2.167563,2.161022,1.416184,1.410702,67.47407,0.22054,0.05187,0.04995,0.01626,1.35572,1.93003,1.99018,1.92498,1.95694,1.10692,0.9149,1.13617,1.24168,1.01733,0.91178,1.06623,1.23608,1.10561,0.89867,1.15915,1.22872,0.5068,-0.40829,-0.24997,-0.41557,0.938081014,-15.443247,9.880375246,-10.73314314,5.968719498,3.167750801,5.643813017,-4.665243803,-18.57879399,13.04198021,-11.30475329,4.265481655,7.342612482,-2.33387598]
["Pd-t_184","[CH]1[CH]c2c(c([cH][cH][cH]2)O[CH3])O1",2.157196,2.167784,2.153262,1.412438,1.413618,67.56613,0.23631,0.05855,0.06136,0.02208,1.33461,1.93154,1.98975,1.9135,1.9525,1.10022,0.93759,1.14111,1.23104,1.01302,0.90999,1.06614,1.23508,1.10009,0.93063,1.15031,1.23684,0.50257,-0.43395,-0.24275,-0.4262,-0.12662587,-11.95463026,10.55998615,-11.5691904,3.642371127,0.716331531,3.590717642,-3.967377382,-13.74559651,14.19901578,-12.05787762,1.130065189,4.785448991,-2.602021671]
["Pd-t_185","[CH]1[CH]C(C2C([CH][CH]1)[CH][CH]O2)P[CH3]",2.098709,2.221511,2.364153,1.435988,1.386435,65.69814,0.31545,0.08366,0.12196,0.03859,1.45893,1.94408,1.97415,1.91609,1.94355,1.09623,0.97818,1.14352,1.21918,1.00117,0.92401,1.0756,1.23685,1.08172,0.96806,1.15813,1.21481,0.20694,-0.43861,-0.25594,-0.45429,14.13847801,-3.379266852,29.83796245,3.085334893,19.81100526,18.53914916,19.97846258,-1.637757174,-2.938158698,34.59130677,2.651581156,18.56381658,20.0192319,-4.465718841]
["Pd-t_186","c12c(c([cH][cH][cH]1)P([CH3])[CH3])O[CH][CH]2",2.108221,2.226679,2.33308,1.434004,1.387535,66.09578,0.30435,0.08408,0.12816,0.01533,1.4651,1.95161,1.98062,1.86842,1.9581,1.09563,0.96778,1.1414,1.24134,1.00152,0.92718,1.07203,1.22594,1.08309,0.96662,1.15986,1.21599,0.24722,-0.44181,-0.24483,-0.46266,12.0998549,-2.521084176,29.22292735,0.967771022,19.60175577,18.63510172,19.85985064,-1.688987091,-1.492589011,34.86790063,0.600445494,18.74709343,19.97422688,-4.136778099]
["Pd-t_187","[CH]1[CH]C(C2C([CH][CH]1)[CH][CH]O2)S",2.111541,2.195836,2.27682,1.428543,1.39481,66.71383,0.29605,0.09165,0.11376,0.03654,1.39602,1.94161,1.98111,1.91015,1.95649,1.09889,0.93499,1.14119,1.24294,1.00535,0.91957,1.07259,1.22996,1.0863,0.96578,1.16071,1.21927,0.27628,-0.44797,-0.24573,-0.43534,10.33473202,-6.338886392,24.2404352,-0.913114901,14.34623402,12.60735989,14.20940547,-3.191321332,-8.011583323,28.92278304,-1.362826218,12.74865004,14.55670715,-3.867544933]
["Pd-t_188","[CH]1[CH]c2c(c([cH][cH][cH]2)S)O1",2.301663,2.180653,2.094887,1.393724,1.433935,67.02966,0.30053,0.0903,0.13618,0.06311,1.3969,1.93499,1.98602,1.87637,1.95268,1.07432,1.02687,1.1581,1.2111,0.99755,0.94305,1.07749,1.22355,1.0886,1.00625,1.13386,1.23414,0.26003,-0.48067,-0.2596,-0.48672,-14.01515975,-8.780973334,6.165047296,-24.18848364,-0.633414869,-12.45957501,-1.404210503,-1.671787042,-8.055822778,9.747878392,-24.24982902,-14.45667829,-3.723655008,-3.722337864]
["Pd-t_189","[CH]1[CH]c2c(c([cH][cH][cH]2)S[CH3])O1",2.236647,2.190842,2.131398,1.400059,1.423028,66.98316,0.27494,0.08323,0.10684,0.019,1.43074,1.93047,1.98265,1.88845,1.95581,1.09083,0.95708,1.1688,1.20288,1.00744,0.9078,1.07355,1.23371,1.09839,0.94067,1.13126,1.25198,0.32776,-0.43894,-0.24102,-0.43578,-6.544126087,-8.685209033,6.93586803,-17.66807116,0.63287521,-3.569697312,0.022157378,-3.299748785,-9.989883899,8.510817728,-18.07437761,-3.297464648,-0.189809225,-2.540166755]
["Pd-t_190","[CH]1[CH]N(CN1c1[cH][cH][cH][cH]n1)[CH3]",2.260685,2.213191,2.151759,1.395817,1.423293,66.81091,0.34842,0.09772,0.14484,0.02076,1.89071,1.95486,1.94188,1.36151,1.94859,1.07887,1.06425,1.10682,1.21905,0.99601,0.96739,1.02085,1.2237,1.08517,1.0702,1.0973,1.23793,0.29371,-0.50691,-0.22598,-0.48545,-7.331450334,0.424644175,12.75394434,-18.13973089,0.286579424,-5.031121038,0.636504728,-1.041860501,3.58890853,18.83776109,-18.15623378,-5.571063273,-1.865716497,-3.422452718]
["Pd-t_191","C12[CH]N(CN1c1c([cH][cH][cH]n1)[CH][CH]2)[CH3]",2.260044,2.209758,2.144822,1.396121,1.423962,66.89581,0.34255,0.09466,0.1453,0.02191,1.40784,1.93012,1.97006,1.84773,1.94902,1.07951,1.00848,1.15477,1.21967,0.99723,0.92066,1.07003,1.22403,1.0859,1.01777,1.13851,1.23674,0.294,-0.49534,-0.22996,-0.47891,-7.418410042,-0.501130741,11.53218739,-18.23341625,0.340457433,-5.527896232,0.487181194,-1.232659309,1.743417308,17.27729244,-18.3654977,-6.137874231,-1.766950816,-3.413700208]
["Pd-t_192","[CH]1[CH]N(CN1c1[cH][cH][cH]n1)[CH3]",2.235634,2.194361,2.1856,1.401594,1.419703,67.23238,0.3669,0.10625,0.16294,0.03724,1.27639,1.92428,1.976,1.9338,1.94499,1.07015,1.05609,1.15304,1.21751,0.98858,0.94095,1.08045,1.21543,1.07372,1.09756,1.14032,1.22353,0.27232,-0.55165,-0.24323,-0.51423,-5.706638691,-1.284583251,15.34160105,-15.15430312,1.947677461,-5.204403532,1.967678714,-0.808288728,1.667985586,21.82608922,-15.75471159,-7.013967925,-1.65508649,-4.517569992]
["Pd-t_193","C12[CH][CH]C3C(N2CN([CH]1)[CH3])[N][CH][CH]3",2.23606,2.186244,2.157626,1.401021,1.422385,67.47118,0.35179,0.10409,0.15925,0.03905,1.28258,1.92668,1.97852,1.93583,1.94686,1.07198,1.03596,1.1534,1.21722,0.99171,0.9433,1.0788,1.21735,1.07629,1.06448,1.14058,1.22447,0.27664,-0.52238,-0.24899,-0.49569,-6.360780215,-3.69636899,13.81972489,-16.60629035,1.848776237,-6.723021658,1.512193051,-1.334346049,-2.080643065,18.83195161,-16.74075194,-8.502215821,-1.616932627,-4.539295643]
["Pd-t_194","c1([cH][cH][cH]n1)c1[cH][cH][cH][cH]n1",2.2022370000000002,2.171251,2.159661,1.408639,1.416223,67.88924,0.32088,0.08921,0.12206,0.03377,1.50472,1.9291,1.97772,1.66886,1.94322,1.07505,1.0679,1.14517,1.21963,0.99429,0.94919,1.06427,1.21816,1.07792,1.06086,1.13074,1.22471,0.40818,-0.5114,-0.24368,-0.52431,-2.598780582,-4.968089542,15.80161232,-12.84515543,3.47926308,-2.014603912,3.912125126,-0.707046893,-1.825538914,22.97245021,-13.07574841,-4.132548054,0.348155726,-4.41607527]
["Pd-t_195","[CH]1[CH][CH]C(O1)c1[cH][cH][cH][cH]n1",2.208994,2.180762,2.127595,1.401859,1.421624,67.41731,0.27666,0.07268,0.0735,0.01859,1.43896,1.92904,1.98922,1.79475,1.94947,1.09062,0.96043,1.15704,1.22299,1.00724,0.92217,1.05823,1.23035,1.09678,0.97997,1.12038,1.24124,0.45817,-0.45469,-0.23616,-0.44701,-5.246575342,-8.124908491,8.125936352,-16.3648176,0.7625558,-3.325434652,0.386558083,-3.006505832,-9.040185792,11.56224826,-16.74728181,-3.383924231,-0.048706071,-2.660455402]
["Pd-t_196","[cH]1c2c(c3c([cH][cH]1)[cH][cH]n3)O[CH][CH]2",2.224487,2.177844,2.115782,1.398936,1.426075,67.39455,0.27546,0.06627,0.07262,0.02126,1.30194,1.92976,1.98662,1.94136,1.94999,1.08944,0.95978,1.16387,1.21878,1.00797,0.91795,1.07058,1.23058,1.09963,0.94439,1.13602,1.24298,0.45698,-0.4396,-0.24521,-0.44746,-7.541166686,-9.556995498,5.145393747,-18.59795877,0.114671805,-6.041048183,-0.734487277,-3.315730209,-11.52456063,7.247067809,-18.92247118,-6.358993067,-0.958174512,-2.690109015]
["Pd-t_197","[CH]1[CH][CH]C(O1)c1[cH][cH][cH]n1",2.241578,2.164924,2.101667,1.398688,1.42949,67.85648,0.29445,0.07261,0.09694,0.03706,1.26538,1.92414,1.98529,1.92229,1.94479,1.07725,1.03147,1.15885,1.21266,0.99968,0.9367,1.07646,1.22273,1.08823,1.01348,1.13546,1.2343,0.45772,-0.4886,-0.25335,-0.49623,-9.944503003,-9.123372283,7.247055259,-20.29854288,-0.05487575,-10.35139806,-0.71662646,-1.758903627,-8.591267021,11.06728657,-20.44878697,-12.26258267,-3.015880204,-3.882170309]
["Pd-c_031","[CH]([CH]F)Cl",2.151104,2.176748,2.182799,1.41689,1.408329,67.10492,0.23828,0.07669,0.05774,0.0197,1.38688,1.93723,1.98814,1.93262,1.96216,1.1085,0.89526,1.13806,1.24186,1.01721,0.91295,1.06666,1.23541,1.10556,0.88689,1.15845,1.23055,0.40329,-0.39753,-0.25092,-0.39978,2.171121849,-14.83633878,10.44971883,-9.620228425,7.410135068,5.147505946,6.955943957,-5.271830109,-18.95119545,13.31700216,-10.29832765,6.650036598,9.173408675,-2.35127495]
["Pd-c_032","[CH]([CH]F)S",2.08747,2.180778,2.3042,1.436873,1.391567,67.04876,0.30494,0.10174,0.11172,0.05797,1.34125,1.93061,1.9893,1.93552,1.95399,1.09182,1.00107,1.13208,1.23651,0.99947,0.94864,1.07674,1.22273,1.07625,1.01355,1.16157,1.209,0.27114,-0.47653,-0.26556,-0.47881,14.97032472,-6.33454214,31.40993775,4.52232589,17.41841568,15.1744349,17.03229246,-1.933793174,-6.576451637,37.31232379,4.244738057,13.59840525,15.68319993,-4.8188206]
["Pd-c_033","[CH]([CH]F)S[CH3]",2.129443,2.198163,2.242059,1.424531,1.39784,66.81076,0.27631,0.09746,0.06811,0.02071,1.49586,1.92216,1.97199,1.85745,1.96413,1.10358,0.94479,1.15123,1.2064,1.01058,0.92119,1.07543,1.22348,1.09594,0.91379,1.13042,1.25587,0.32688,-0.41223,-0.24915,-0.42248,6.813544368,-8.942595437,18.7148482,-4.76434332,13.88884449,11.93254693,13.50343601,-3.934597514,-11.51587401,22.75519495,-5.343006686,13.03872846,14.60473802,-3.233402153]
["Pd-c_034","[CH]([CH]O)[N][CH3]",2.152482,2.189904,2.185938,1.416694,1.405632,67.4019,0.288,0.07598,0.07873,0.01213,1.43121,1.91274,1.98563,1.82518,1.94932,1.09769,0.96679,1.13212,1.23675,1.00981,0.91682,1.06231,1.22946,1.09611,0.93164,1.15559,1.22933,0.44149,-0.42942,-0.23665,-0.44945,2.172406362,-8.523020288,14.78896492,-9.203820947,8.745258602,7.252669591,9.183969668,-2.745434061,-9.964635406,19.44673445,-9.687730931,7.779811249,9.675396595,-2.991059673]
["Pd-c_035","[CH]([CH][N][CH3])P[CH3]",2.176834,2.223892,2.243405,1.4155,1.40263,66.46473,0.32899,0.15894,0.12882,0.01976,1.73762,1.91656,1.97625,1.59443,1.95589,1.0889,1.01059,1.10647,1.23003,1.00112,0.94487,1.04044,1.22819,1.08665,0.99767,1.12152,1.23021,0.18455,-0.45328,-0.23304,-0.45254,3.494195936,-1.817428347,19.43984627,-7.610544192,8.728993543,8.630701631,9.405011948,-2.203988313,-2.129727524,23.95691488,-8.024934853,8.879430908,10.23673441,-3.747810378]
["Pd-c_036","[CH]([CH][N][CH3])S",2.220937,2.214009,2.171548,1.40562,1.413679,66.78221,0.31989,0.11243,0.13658,0.01837,1.38367,1.8989,1.98369,1.93173,1.95386,1.09005,0.9622,1.15312,1.23093,1.00432,0.90714,1.07158,1.22923,1.09307,0.95067,1.15548,1.23256,0.25847,-0.44888,-0.23065,-0.45312,-2.879219821,-4.031806971,12.56336139,-14.04222362,3.295583373,2.782546885,4.324320757,-2.195758519,-2.618202016,16.79266835,-14.45348113,3.204246783,3.132420106,-2.892641005]
["Pd-c_037","[CH]([CH][N][CH3])Cl",2.11946,2.165134,2.242891,1.427974,1.400507,67.61204,0.3136,0.10282,0.12318,0.05976,1.2902,1.91996,1.986,1.93795,1.94742,1.08403,1.02846,1.1332,1.23446,0.99632,0.94356,1.07721,1.2225,1.07508,1.02705,1.16376,1.20533,0.31801,-0.4874,-0.2576,-0.49773,8.393940853,-5.521139205,25.98656146,-1.911417423,11.07280552,7.800295058,11.15103342,-0.785363906,-2.08713089,34.63175795,-2.268476888,5.98061395,9.590037037,-4.609645162]
["Pd-c_038","[CH]([CH][N][CH3])F",2.097638,2.155683,2.261913,1.434567,1.397536,67.65961,0.3084,0.07681,0.08359,0.04968,1.38171,1.89387,1.99109,1.84294,1.94222,1.08946,1.03887,1.12169,1.23707,0.99837,0.95878,1.07325,1.22246,1.07609,1.03921,1.17299,1.19106,0.42971,-0.4957,-0.27078,-0.50423,12.2288584,-8.183992323,28.83251572,1.834633417,13.26289637,11.06741081,13.17348498,-1.031801515,-5.864137426,36.38103746,1.51748547,8.944823097,4.978785449,-4.674840941]
["Pd-c_039","[CH]([CH]N([CH3])[CH3])[N][CH3]",2.23872,2.173024,2.149807,1.404556,1.421408,67.61811,0.32008,0.07965,0.11773,0.03615,1.61549,1.94468,1.97151,1.5688,1.94113,1.0701,1.08787,1.14698,1.21322,0.99071,0.96169,1.06137,1.21734,1.0764,1.09131,1.12064,1.22408,0.40018,-0.53065,-0.24929,-0.53537,-5.504744879,-3.492544957,15.52889898,-15.61765086,2.836886741,-4.932145141,3.708660656,-0.237651842,1.501387329,25.82425475,-15.91806186,-7.438908284,-0.524134003,-4.496453026]
["Pd-c_040","[CH]([CH][N][CH3])O[CH3]",2.110815,2.161105,2.265495,1.430823,1.399428,67.56755,0.31118,0.077,0.10031,0.04943,1.3004,1.91944,1.98278,1.89375,1.94345,1.08376,1.05933,1.13872,1.22207,0.99479,0.94951,1.07707,1.22097,1.07239,1.06543,1.14933,1.21388,0.42064,-0.51782,-0.2604,-0.52169,10.82136853,-6.115984172,27.88722148,0.512896554,11.83968862,8.650259863,12.2951335,-0.654145917,-2.777688075,36.32390832,0.265557839,6.228549426,9.084130317,-4.780487269]
["Pd-c_041","[CH]([CH]P([CH3])[CH3])[N][CH3]",2.274978,2.207746,2.181418,1.400621,1.420184,66.82208,0.36272,0.16189,0.13214,0.02685,1.9048,1.95586,1.96342,1.382,1.95048,1.06829,1.11962,1.1019,1.21957,0.98717,1.00009,1.02797,1.21332,1.07275,1.09249,1.13919,1.2191,0.15801,-0.54027,-0.24652,-0.52733,-6.682263001,0.071152731,16.42865231,-16.75441723,2.733450503,-3.441373399,3.385457238,0.041615208,4.833420875,24.65068994,-16.87229749,-6.569009369,-0.833934435,-4.571161229]
["Pd-c_042","[CH]([CH][N][CH3])S[CH3]",2.178459,2.177801,2.213643,1.415788,1.408571,67.49597,0.33727,0.12369,0.1369,0.0432,1.51985,1.91563,1.98117,1.73845,1.94954,1.076,1.06831,1.14898,1.20423,0.99196,0.96228,1.06642,1.20919,1.07328,1.05798,1.13272,1.23297,0.24988,-0.51361,-0.24811,-0.51532,2.015088978,-2.725792998,21.3524955,-8.250876731,6.552931308,3.729076067,7.323430129,-0.388196511,1.335779282,29.63403488,-8.454533846,1.700570298,3.409806509,-4.591933692]
["Pd-c_043","[CH]([CH]N([CH3])[CH3])Cl",2.159361,2.187704,2.199827,1.416735,1.405561,67.12689,0.2743,0.08693,0.09766,0.02085,1.43341,1.9459,1.98785,1.84934,1.95495,1.09411,0.96883,1.13584,1.23496,1.00615,0.91904,1.06408,1.22894,1.09213,0.9376,1.15396,1.22953,0.34725,-0.43027,-0.23708,-0.45077,2.195257139,-5.617574942,17.37858887,-9.151899515,8.870102344,7.084039456,9.304528772,-2.029657877,-4.969837784,23.96309523,-9.582336862,7.29938269,9.668866098,-3.086284316]
["Pd-c_044","[CH]([CH]N([CH3])[CH3])F",2.129131,2.180807,2.211035,1.423321,1.401011,67.33663,0.26215,0.0616,0.05906,0.01352,1.50381,1.94252,1.98687,1.75721,1.95219,1.1008,0.97342,1.11748,1.23945,1.01001,0.92914,1.05595,1.22952,1.09466,0.93618,1.15303,1.2254,0.46143,-0.42585,-0.24322,-0.44777,5.171422862,-8.615030824,18.37713236,-6.280266917,11.47620032,9.518802102,11.64836961,-2.667516772,-8.391772179,24.2450179,-6.855967809,9.995432342,12.34721809,-3.043734745]
["Pd-c_045","[CH]([CH]N([CH3])[CH3])O",2.194604,2.164939,2.160058,1.411883,1.414393,68.03308,0.30304,0.0733,0.11294,0.0345,1.52319,1.94001,1.97746,1.64369,1.94105,1.0766,1.07509,1.14595,1.21854,0.99551,0.955,1.06515,1.2173,1.07925,1.05265,1.1297,1.22342,0.44371,-0.50418,-0.25106,-0.53317,-1.689738848,-7.200081743,16.56267966,-11.93319389,4.893863266,-0.192423432,5.6141958,-0.620806938,-3.553597288,25.42302799,-12.18724508,-2.338924926,1.767775364,-4.53466964]
["Pd-c_046","[CH]([CH]N([CH3])[CH3])O[CH3]",2.13726,2.182532,2.206556,1.419814,1.403655,67.42033,0.26823,0.06842,0.07407,0.01627,1.38596,1.93872,1.99104,1.8498,1.94884,1.09391,0.9855,1.1286,1.24034,1.00536,0.91914,1.06365,1.22868,1.08891,0.96893,1.15855,1.22172,0.45742,-0.45481,-0.23543,-0.46546,4.465695623,-5.296406539,19.52515626,-6.811664976,9.478867365,6.978797244,9.676480932,-1.832774732,-3.605784784,27.22686761,-7.24429045,6.95267463,9.692573426,-3.401410425]
["Pd-c_047","[CH]([CH]P([CH3])[CH3])N([CH3])[CH3]",2.147907,2.226845,2.304379,1.425342,1.393995,66.24062,0.32355,0.15994,0.09729,0.01755,1.92567,1.95478,1.97718,1.4036,1.95507,1.08601,1.06461,1.08293,1.23478,0.99547,0.99344,1.00348,1.22206,1.07785,1.0785,1.08604,1.21953,0.18444,-0.47923,-0.23289,-0.4855,8.97825181,1.865142325,28.02478297,-1.954460844,18.40658454,13.78403212,14.15420467,-1.079036703,3.866312503,33.55081236,-2.324305198,13.61283422,14.78904775,-4.156269187]
["Pd-c_048","[CH]([CH]N([CH3])[CH3])S",2.278034,2.185296,2.140283,1.400538,1.423791,67.10852,0.32387,0.09708,0.16055,0.05313,1.48979,1.94369,1.98267,1.77308,1.95031,1.06954,1.0688,1.15245,1.21421,0.99066,0.94927,1.07497,1.21689,1.0781,1.05055,1.13163,1.22741,0.21877,-0.50666,-0.2501,-0.52272,-9.02215994,-3.067706882,13.96435465,-19.14992975,1.61941945,-5.582998513,2.321590589,-0.174799813,1.443586755,23.37367948,-19.3441077,-7.995790151,-1.652703835,-4.36885326]
["Pd-c_049","[CH]([CH]N([CH3])[CH3])S[CH3]",2.215332,2.203201,2.177813,1.406626,1.413369,66.90117,0.29951,0.1107,0.11356,0.02314,1.37338,1.93234,1.98571,1.93604,1.95451,1.08536,0.98317,1.13572,1.24739,1.00022,0.90903,1.07814,1.22706,1.08773,0.97609,1.16803,1.20913,0.26739,-0.45827,-0.23305,-0.46896,-2.64545352,-2.125669417,15.38692422,-13.72036371,3.281238495,2.008945027,4.598194987,-1.436218533,0.303564865,22.34036441,-14.00613427,1.893667047,2.342056828,-3.248586639]
["Pd-c_050","[CH]([CH]P[CH3])O",2.153883,2.225116,2.253582,1.421102,1.398243,66.44952,0.30943,0.13847,0.11572,0.01823,1.59994,1.90267,1.98484,1.74131,1.95643,1.09634,0.97173,1.11857,1.23561,1.00677,0.93035,1.05453,1.23125,1.09315,0.93269,1.14583,1.22742,0.23557,-0.41657,-0.24143,-0.43846,5.253784804,-6.564596718,18.40701125,-6.124027595,13.73885454,12.65937482,14.1252388,-2.962537461,-8.14429102,22.63655038,-6.623758989,13.36411498,14.82851813,-3.51124601]
["Pd-c_051","[CH]([CH]S)O",2.149759,2.210608,2.225756,1.419097,1.401698,66.8138,0.29793,0.11368,0.10292,0.01619,1.38928,1.89563,1.98323,1.94051,1.95509,1.10109,0.92889,1.14535,1.23746,1.0104,0.90852,1.06906,1.23308,1.09718,0.91069,1.15984,1.22995,0.30464,-0.4145,-0.23953,-0.42931,4.389977129,-8.426551293,15.70218838,-7.182493893,11.4386062,10.32841613,11.7455935,-3.822757035,-11.22888106,19.52623369,-7.757837104,11.40860808,12.94620587,-3.042132084]
["Pd-c_052","[CH]([CH]O)Cl",2.201693,2.15742,2.125374,1.40661,1.421781,68.03587,0.29032,0.10035,0.11564,0.05314,1.29329,1.92699,1.98429,1.91657,1.94766,1.08122,1.01778,1.15141,1.21953,1.00176,0.93978,1.07556,1.22279,1.08807,0.99343,1.14248,1.22843,0.36871,-0.47079,-0.25791,-0.48567,-5.078335518,-10.83836904,10.93786075,-15.42072316,2.685577137,-4.73677053,2.010336844,-2.25623605,-11.24755011,15.24429119,-15.68549661,-6.64127593,-0.064097636,-4.210777215]
["Pd-c_053","[CH]([CH]O)F",2.216021,2.150546,2.094756,1.401843,1.429286,68.25675,0.28138,0.07243,0.08788,0.04491,1.24534,1.91859,1.98687,1.93329,1.9433,1.08248,1.02016,1.15655,1.21576,1.00439,0.94156,1.07541,1.22358,1.09341,0.99971,1.13699,1.23157,0.48415,-0.47957,-0.26275,-0.4906,-9.146884455,-14.11955545,5.495921461,-19.49969566,0.229942254,-10.29245542,-1.099369282,-2.526354633,-15.42939535,8.453772677,-19.73896586,-12.17797111,-2.532755862,-3.802138311]
["Pd-c_054","[CH]([CH]O[CH3])O",2.212857,2.151416,2.113468,1.405708,1.424238,68.19929,0.29098,0.07237,0.09962,0.04638,1.40228,1.90077,1.98617,1.77922,1.94575,1.07917,1.05141,1.13259,1.23392,1.00053,0.95018,1.07105,1.21707,1.08711,1.02336,1.15792,1.20556,0.47235,-0.49246,-0.25681,-0.51328,-7.000577489,-12.25532552,9.927591609,-17.24499137,1.446163311,-7.144044472,1.427009196,-1.321953354,-10.87143944,14.60651325,-17.46464308,-9.37653931,-1.461935775,-4.13702973]
["Pd-c_055","[CH]([CH]P([CH3])[CH3])O",2.149884,2.210794,2.294964,1.427417,1.394101,66.80859,0.34497,0.13495,0.13621,0.02748,1.69583,1.94528,1.97641,1.57976,1.94915,1.07888,1.07325,1.14385,1.2233,0.99136,0.97373,1.05592,1.2144,1.07113,1.07115,1.12158,1.2166,0.20708,-0.49859,-0.25343,-0.53582,10.21574044,-1.586175225,28.86220385,-0.03605045,14.97953029,14.45590394,15.72393223,-0.103708578,0.63663023,35.28023996,-0.320438609,12.64693004,11.74045106,-4.899687814]
["Pd-c_056","[CH]([CH]O)S[CH3]",2.178018,2.171975,2.187103,1.415341,1.409779,67.77692,0.3188,0.11655,0.12446,0.04522,1.51455,1.88477,1.9848,1.75891,1.95012,1.07926,1.0465,1.12156,1.24612,0.9967,0.96037,1.07041,1.20696,1.07945,1.03275,1.17209,1.18614,0.29573,-0.4889,-0.25269,-0.50974,1.660314904,-6.555516649,19.22233436,-8.640737399,7.369682008,3.703505662,7.722512683,-1.072956131,-5.122311419,24.766832,-8.91318216,1.72003252,4.455345473,-4.619063459]
["Pd-c_057","[CH]([CH]O[CH3])Cl",2.178517,2.176262,2.155268,1.410359,1.41401,67.21698,0.25382,0.08069,0.08087,0.02669,1.37431,1.93541,1.98844,1.91577,1.95875,1.09894,0.93248,1.13935,1.23957,1.01235,0.91155,1.06676,1.23321,1.10157,0.90578,1.15905,1.22956,0.38672,-0.41251,-0.24256,-0.42648,-2.287935973,-11.46978215,9.635515824,-13.55208874,4.106451168,1.449122648,4.133954304,-3.575122136,-13.00082183,13.23572581,-14.08985038,2.054847384,5.469027637,-2.331790764]
["Pd-c_058","[CH]([CH]O[CH3])F",2.146698,2.16507,2.162775,1.416804,1.409994,67.53089,0.23835,0.05756,0.05082,0.01832,1.43673,1.91784,1.99033,1.84047,1.95721,1.10546,0.938,1.11378,1.25218,1.01621,0.91923,1.0613,1.23206,1.10422,0.90144,1.17422,1.21457,0.49544,-0.41064,-0.24735,-0.42525,0.685100985,-14.37539127,10.59464792,-10.89110623,6.074462463,3.382487233,5.951192516,-4.253072645,-16.86675093,14.2904578,-11.43231729,4.095337966,7.388929622,-2.352191742]
["Pd-c_059","[CH]([CH]P([CH3])[CH3])O[CH3]",2.108988,2.229392,2.338251,1.434065,1.387292,66.04128,0.31243,0.1315,0.08719,0.01543,1.81968,1.948,1.98444,1.51405,1.95707,1.09485,1.02797,1.08422,1.24362,1.0006,0.97505,1.02319,1.22552,1.08184,1.03134,1.10817,1.21353,0.23309,-0.45113,-0.24253,-0.46738,12.81540455,-1.4651047,30.17944711,1.661723036,19.94440447,18.70132536,20.09533882,-1.589990486,-0.759853742,35.96840445,1.320113495,18.6153088,20.23874808,-4.28730457]
["Pd-c_060","[CH]([CH]O[CH3])S",2.300887,2.177738,2.101994,1.395064,1.432563,67.06083,0.31194,0.09716,0.13808,0.06443,1.38503,1.92737,1.98581,1.88251,1.95493,1.07234,1.04543,1.14661,1.22183,0.99546,0.9463,1.07825,1.21914,1.08554,1.02159,1.14817,1.21942,0.24887,-0.49278,-0.25723,-0.50292,-13.6533789,-8.083679202,7.909085839,-23.78453914,-0.514063095,-11.77034814,-0.550051421,-0.926586914,-5.962626375,12.44792403,-23.89415321,-14.02645053,-3.730499887,-3.888312377]
["Pd-c_061","[CH]([CH]O[CH3])S[CH3]",2.239796,2.19293,2.13295,1.399797,1.422835,66.93139,0.28429,0.10336,0.09305,0.02371,1.45183,1.91846,1.98672,1.86857,1.95789,1.08952,0.96053,1.17879,1.19913,1.00629,0.92938,1.06444,1.21983,1.09722,0.95864,1.1126,1.25788,0.31175,-0.44313,-0.23857,-0.44419,-6.651506853,-7.090280671,7.795980927,-17.8324587,0.287734043,-3.07639413,0.55928272,-2.575990674,-7.773246239,10.78050697,-18.15225599,-3.140386973,-0.22306098,-2.372133382]
["Pd-c_062","[CH]([CH]P[CH3])S",2.220181,2.237568,2.230343,1.41056,1.40675,66.09355,0.34941,0.17364,0.20108,0.02433,1.60149,1.88587,1.98432,1.80436,1.96343,1.08911,0.96677,1.13912,1.22801,1.00145,0.91911,1.06278,1.23339,1.09065,0.94788,1.14682,1.23439,0.01256,-0.43772,-0.23529,-0.43968,0.090543418,-3.101323848,15.97589004,-11.08980225,7.233100692,7.364796215,8.031130259,-2.460410234,-3.254135083,19.89168422,-11.5256456,7.986470372,7.184167462,-3.376687786]
["Pd-c_063","[CH]([CH]P([CH3])[CH3])Cl",2.130713,2.226666,2.315538,1.429831,1.390527,66.05261,0.32025,0.14657,0.13057,0.02061,1.66766,1.94759,1.9857,1.69929,1.96384,1.09442,0.98836,1.11041,1.24065,1.00168,0.94938,1.04716,1.2268,1.08564,0.97094,1.1347,1.2187,0.12039,-0.42637,-0.24338,-0.45058,9.943090478,-2.72938612,26.69184694,-1.246147009,20.58943141,17.48272353,18.71183364,-1.96378627,-2.030139177,32.01610613,-1.718367109,17.94013439,19.14055475,-3.893530122]
["Pd-c_064","[CH]([CH]P([CH3])[CH3])S",2.221485,2.210373,2.246599,1.414751,1.405495,66.64403,0.36823,0.16849,0.20862,0.0489,1.71285,1.94494,1.97752,1.64127,1.96156,1.07143,1.069,1.14633,1.21956,0.98742,0.96805,1.0606,1.21498,1.07117,1.07122,1.12196,1.22311,-0.03574,-0.50583,-0.24917,-0.52361,2.043806345,0.420155596,23.63188855,-8.168812228,9.086507953,6.800727476,9.926856794,-0.071573791,3.855954823,30.11326363,-8.387079032,4.941107867,5.64820496,-4.793693217]
["Pd-c_065","[CH]([CH]P([CH3])[CH3])S[CH3]",2.174033,2.228837,2.284904,1.420864,1.39767,66.18762,0.34368,0.17374,0.16783,0.02385,1.85827,1.93963,1.97956,1.53168,1.96298,1.0861,1.03207,1.08537,1.25035,0.99631,0.97324,1.02004,1.22756,1.08125,1.03357,1.11646,1.20712,0.01857,-0.45539,-0.23549,-0.47097,6.019245348,0.39562623,24.63514526,-5.005578244,14.67285925,11.72397013,12.02680646,-1.33563621,2.408810087,30.40435925,-5.375187909,11.61690438,12.96297608,-4.071893565]
["Pd-c_066","[CH]([CH]Cl)S",2.117142,2.182713,2.284671,1.429709,1.396217,67.00885,0.31527,0.133,0.15843,0.0688,1.36659,1.93744,1.98627,1.93645,1.95922,1.086,0.99894,1.13949,1.23315,0.99638,0.94296,1.07845,1.22168,1.07485,1.01253,1.1576,1.21429,0.13537,-0.47556,-0.25756,-0.47563,11.42823095,-4.477798408,28.23471832,1.014715046,13.61431891,11.74341667,13.12469168,-1.865216999,-4.427785861,34.45644232,0.701995437,10.06772024,12.27442818,-4.794728609]
["Pd-c_067","[CH]([CH]S)S[CH3]",2.168105,2.188789,2.25732,1.418927,1.40426,66.98629,0.34299,0.1479,0.18633,0.06383,1.50774,1.91634,1.98335,1.83138,1.96202,1.07799,1.03276,1.16252,1.20249,0.99166,0.95432,1.07602,1.21032,1.07232,1.0442,1.13374,1.23465,0.05235,-0.50185,-0.25065,-0.4941,5.76050415,-2.043687118,23.69522941,-4.531990172,9.020839031,6.620299526,8.814262739,-1.401029027,-1.41725016,29.67460277,-4.748205017,4.94479135,5.838315389,-4.765034836]
["Pd-c_068","[CH]([CH]Cl)S[CH3]",2.156347,2.197366,2.230763,1.419553,1.402076,66.68129,0.29107,0.12752,0.11884,0.02893,1.49513,1.92365,1.98627,1.86416,1.96499,1.09739,0.94257,1.11452,1.25741,1.00733,0.92788,1.06426,1.22235,1.09315,0.9261,1.1815,1.19981,0.19899,-0.41698,-0.24064,-0.42852,4.391973865,-7.163716911,18.3249298,-7.039476206,10.73082261,9.687053848,11.22208136,-2.950508094,-7.620770095,22.56786377,-7.549121003,10.28164467,11.86680396,-3.166540962]
["Pd-c_069","c1(c([cH][cH][cH][cH]1)Cl)F",2.147597,2.173935,2.180664,1.417104,1.408301,67.22262,0.24123,0.07542,0.06414,0.0217,1.37866,1.93587,1.99105,1.92949,1.95872,1.10693,0.89265,1.14641,1.24279,1.01619,0.90994,1.06748,1.23847,1.10397,0.90622,1.14899,1.22728,0.40619,-0.40257,-0.25066,-0.40486,2.33025211,-14.24386204,11.18463784,-9.412825703,7.431582105,5.075639735,6.932404175,-5.054122417,-18.15491224,13.82626041,-10.00973832,6.295738176,8.893863638,-2.589461431]
["Pd-c_070","[CH]1[CH][CH][CH]C(C([CH]1)S)F",2.270535,2.19325,2.110027,1.39396,1.429833,66.70958,0.2952,0.0942,0.08797,0.03371,1.37699,1.93919,1.98139,1.93823,1.95787,1.09056,0.93731,1.16632,1.21627,1.00846,0.92355,1.07212,1.23206,1.10327,0.92005,1.13675,1.24606,0.29653,-0.4227,-0.25447,-0.42617,-10.34904552,-11.43048998,2.353639408,-21.37015425,-0.461332802,-7.056450352,-2.152616579,-4.356902332,-14.8955751,3.467130802,-21.62828677,-7.17746189,-1.437122147,-2.198416651]
["Pd-c_071","c1(c([cH][cH][cH][cH]1)S)F",2.086821,2.179702,2.303983,1.436978,1.391644,67.02261,0.30626,0.09534,0.11538,0.06202,1.34669,1.92841,1.98868,1.93478,1.95166,1.09214,0.99916,1.12986,1.23675,0.99965,0.9436,1.07884,1.22639,1.07654,1.01025,1.16667,1.20519,0.269,-0.47476,-0.26642,-0.47514,15.09223862,-6.355547409,31.38568386,4.600996819,17.49528189,15.31279771,17.11527815,-1.984248743,-6.708132728,37.11629971,4.292387401,13.82111546,15.73082291,-4.777672887]
["Pd-c_072","c1(c([cH][cH][cH][cH]1)S[CH3])F",2.12524,2.196182,2.242697,1.425066,1.397639,66.92891,0.27676,0.0828,0.08133,0.02217,1.48387,1.88277,1.96637,1.90768,1.964,1.10249,0.92827,1.1938,1.18367,1.00974,0.95282,1.08083,1.18769,1.09421,0.94263,1.11585,1.25025,0.33287,-0.41913,-0.24951,-0.42485,7.40589812,-8.884468558,19.54533007,-4.109161384,14.02449082,11.96034688,13.58002549,-3.752302722,-11.18620034,23.70997589,-4.733464808,12.91324466,14.49409922,-3.361157541]
["Pd-c_073","[CH]1[CH][CH]C(C([CH][CH]1)[N][CH3])Cl",2.148526,2.183794,2.206733,1.418844,1.403099,67.18077,0.29685,0.09913,0.10241,0.03318,1.35902,1.91986,1.98314,1.92663,1.94778,1.09338,0.97304,1.12708,1.24285,1.00458,0.90584,1.07257,1.23565,1.08919,0.94916,1.18019,1.20358,0.33175,-0.43817,-0.23696,-0.45285,3.558810013,-5.380967276,19.47951055,-7.547684005,10.25611757,7.816747743,10.8796868,-1.76427574,-3.804047196,26.07873202,-7.947683979,7.67822491,10.62851338,-3.351091653]
["Pd-c_074","[CH]1[CH][CH]C(C([CH][CH]1)[N][CH3])F",2.115368,2.175586,2.219229,1.426037,1.39852,67.37652,0.29278,0.07039,0.06444,0.02547,1.30343,1.92543,1.98476,1.93961,1.94821,1.10028,0.95032,1.1337,1.24619,1.0084,0.91531,1.07103,1.23312,1.09162,0.94438,1.16897,1.21352,0.44794,-0.43418,-0.24603,-0.44635,7.119343169,-7.667783771,20.98156492,-4.189030229,12.84454486,10.77012858,13.01265416,-2.409291387,-8.439246448,26.5823935,-4.69578095,10.90776097,13.27965716,-3.455497394]
["Pd-c_075","[CH]1[CH]C(C([CH][CH][CH]1)[N][CH3])N([CH3])[CH3]",2.165244,2.188604,2.199802,1.414727,1.406511,67.34683,0.29883,0.07542,0.09461,0.02368,1.36222,1.94362,1.90749,1.91758,1.95623,1.08617,1.00962,1.15421,1.21126,0.99942,0.96591,1.07505,1.17266,1.08238,1.02649,1.14506,1.2168,0.41735,-0.48743,-0.23133,-0.47844,2.668920512,-2.324677311,19.16725906,-8.284501854,6.281867068,4.935608996,7.00143906,-1.481509694,-0.171606415,26.44858955,-8.633226732,4.491302423,7.160953357,-3.691290552]
["Pd-c_076","[CH]1[CH]C(C([CH][CH]1)[N][CH3])O",2.157018,2.189717,2.182356,1.415711,1.406393,67.50926,0.29396,0.07921,0.08586,0.01479,1.29315,1.90032,1.98694,1.94386,1.9468,1.0942,0.97029,1.14962,1.23527,1.0075,0.90858,1.07143,1.22952,1.09338,0.94887,1.15412,1.22817,0.45443,-0.44142,-0.23513,-0.4654,1.939469002,-7.107101076,15.55034665,-9.289747146,8.58701815,6.645684188,9.051096936,-2.203587961,-6.723665483,21.0645845,-9.745823924,6.639134866,9.043858608,-3.328564672]
["Pd-c_077","[CH]1[CH]C(C([CH][CH][CH]1)[N][CH3])O",2.153147,2.160859,2.190021,1.419399,1.407146,68.0222,0.3233,0.08999,0.11205,0.05249,1.22311,1.9203,1.97988,1.93044,1.94,1.0798,1.06276,1.14066,1.22492,0.99612,0.93976,1.07725,1.21963,1.07692,1.03783,1.15114,1.21674,0.42488,-0.49989,-0.25062,-0.52441,3.502423847,-6.797498937,20.69320776,-6.83342514,7.432891091,4.103862062,7.925121857,-0.718092951,-4.028312995,28.40982373,-7.113436417,1.863928094,4.504610028,-4.589911227]
["Pd-c_078","[CH]1[CH]C(C([CH][CH][CH]1)[N][CH3])O[CH3]",2.122217,2.180438,2.222709,1.423322,1.399939,67.34272,0.29832,0.07574,0.07947,0.02944,1.29323,1.93251,1.97332,1.93015,1.95035,1.09419,0.97165,1.14645,1.23414,1.00411,0.92337,1.07144,1.21938,1.08601,0.98207,1.15267,1.22665,0.43852,-0.46322,-0.23648,-0.46291,6.40246194,-4.24227508,21.88986619,-4.655396916,11.34188745,8.535778821,11.54199286,-1.923673321,-2.75039892,29.01531755,-5.082447591,8.149764162,11.18207007,-3.621104186]
["Pd-c_079","[CH]1[CH]C(C([CH][CH][CH]1)[N][CH3])P([CH3])[CH3]",2.292068,2.225598,2.15788,1.395653,1.422616,66.31423,0.33165,0.11143,0.16593,0.02616,1.45243,1.94705,1.93559,1.89475,1.95827,1.07797,1.01788,1.16431,1.2029,0.99476,0.95767,1.07743,1.18473,1.08335,1.02662,1.13968,1.22804,0.17691,-0.49429,-0.2329,-0.48018,-7.511169198,1.46302074,13.59088768,-18.2070144,1.057555153,-3.339959626,1.644157776,-0.986326493,3.872972895,20.39342866,-18.38809496,-3.666909278,-0.985866528,-3.501279269]
["Pd-c_080","C1(C([CH][CH][CH][CH]1)[N][CH3])S",2.23677,2.216602,2.165937,1.40363,1.415335,66.72088,0.32099,0.1149,0.14123,0.02362,1.3709,1.87952,1.98883,1.94177,1.9513,1.08678,0.97974,1.15195,1.23197,1.00195,0.90135,1.07361,1.23489,1.091,0.96571,1.15874,1.22624,0.26415,-0.45897,-0.23001,-0.46729,-3.141253564,-1.190467419,14.21558079,-14.15765409,3.568209485,3.103117899,5.116196334,-0.683453771,1.111069834,20.26146394,-14.49243695,3.250654912,2.9659348,-2.299879998]
["Pd-c_081","[CH]1[CH][CH]C(C([CH][CH]1)[N][CH3])S",2.245982,2.18287,2.165716,1.405092,1.417489,67.1292,0.33959,0.12301,0.16261,0.06715,1.32613,1.93028,1.97588,1.9202,1.94934,1.07143,1.06733,1.15315,1.21556,0.99026,0.93986,1.0805,1.21764,1.07526,1.04898,1.14048,1.22647,0.20061,-0.50854,-0.24633,-0.52473,-5.836006153,-2.489671025,16.75585987,-16.00307378,3.087035445,-2.365863302,3.783019336,-0.266026589,1.713340754,25.3719926,-16.14521107,-4.938863263,-0.092389552,-4.436845223]
["Pd-c_082","[CH]1[CH][CH]C(C([CH][CH]1)[N][CH3])S[CH3]",2.201741,2.196424,2.185372,1.408975,1.411125,67.02797,0.31446,0.10779,0.13759,0.02456,1.38378,1.92946,1.97285,1.9223,1.94302,1.08509,1.00724,1.15258,1.2138,0.99957,0.90392,1.07211,1.23627,1.08554,0.99026,1.15188,1.22203,0.26129,-0.46629,-0.2305,-0.47542,-1.091986627,-2.578997074,16.66608829,-12.03328864,4.180841851,3.43496464,5.584029512,-0.991352848,-0.142363194,23.25389535,-12.30816312,2.864532949,3.207667968,-3.540135316]
["Pd-c_083","c1(c([cH][cH][cH][cH]1)[N][CH3])Cl",2.119781,2.160762,2.238584,1.427701,1.401107,67.61122,0.3166,0.10424,0.12102,0.06625,1.31654,1.90798,1.98731,1.92449,1.94236,1.0843,1.03462,1.12918,1.23218,0.99609,0.9402,1.07692,1.22564,1.07549,1.02414,1.17162,1.19619,0.31238,-0.48351,-0.25684,-0.49756,7.682699057,-4.840863144,25.8972373,-2.715361272,11.42382583,7.933100647,11.75739759,-1.058126187,-0.952899035,34.85001032,-2.984280682,5.941957451,9.527200696,-4.514740549]
["Pd-c_084","[cH]1c(c([cH][cH][cH]1)[N][CH3])N([CH3])[CH3]",2.233563,2.171033,2.148763,1.404667,1.421363,67.5646,0.31902,0.08664,0.11085,0.05082,1.23903,1.92434,1.98824,1.93994,1.94053,1.0703,1.08121,1.15334,1.21045,0.99073,0.93754,1.07962,1.22033,1.07665,1.0699,1.13783,1.22596,0.39691,-0.52822,-0.24641,-0.53215,-6.406161111,-2.446643292,16.28154201,-16.53033843,2.781673391,-4.352189104,3.816924956,-0.155517058,2.352377485,25.61375401,-16.79770098,-6.916395767,-0.474587068,-4.506343838]
["Pd-c_085","[CH]1[CH]C(C([CH][CH][CH]1)[N][CH3])O",2.153116,2.160837,2.190013,1.419416,1.407132,68.02297,0.3233,0.08999,0.11204,0.05249,1.22311,1.92029,1.97989,1.93045,1.93999,1.0798,1.06279,1.14063,1.22494,0.99612,0.93974,1.07725,1.21965,1.07691,1.0378,1.15117,1.21671,0.42487,-0.49986,-0.25062,-0.52444,3.501796337,-6.798126447,20.69258025,-6.83405265,7.432263581,4.103233924,7.924494347,-0.718720461,-4.028940505,28.40919622,-7.114063927,1.863300584,4.503982518,-4.59053811]
["Pd-c_086","[cH]1c(c([cH][cH][cH]1)[N][CH3])O[CH3]",2.103852,2.156077,2.253475,1.431088,1.40024,67.67422,0.31427,0.08063,0.09849,0.06612,1.25327,1.90542,1.98648,1.94357,1.93698,1.08455,1.05154,1.12943,1.22851,0.9956,0.94256,1.07815,1.22464,1.07342,1.05741,1.16464,1.19897,0.4152,-0.51066,-0.25888,-0.5112,9.671114466,-5.359092905,27.63201944,-0.622075136,11.67377373,7.918875623,12.06126492,-0.799213679,-1.815976917,36.3915997,-0.898893642,5.678312262,9.65080385,-4.687807807]
["Pd-c_087","[cH]1c(c([cH][cH][cH]1)[N][CH3])P([CH3])[CH3]",2.184856,2.210242,2.279266,1.4198,1.400009,66.57817,0.3531,0.12252,0.17833,0.04647,1.35895,1.93724,1.9765,1.92612,1.951,1.0722,1.08294,1.14595,1.2181,0.98667,0.94209,1.08264,1.21504,1.06839,1.07051,1.14853,1.22142,0.14894,-0.52672,-0.2445,-0.53568,6.318866312,2.815719574,28.07364968,-3.871139938,11.80766491,9.641377395,12.71641171,0.002449799,6.597119934,35.85863287,-4.102082443,7.561041183,8.416111409,-4.902027799]
["Pd-c_088","[CH]1[CH][CH][CH]C(C([CH]1)[N][CH3])S",2.248814,2.183572,2.164058,1.404699,1.417907,67.09702,0.33927,0.12314,0.16222,0.06722,1.3272,1.92866,1.97789,1.91927,1.94937,1.0712,1.06623,1.14446,1.22286,0.99041,0.9396,1.08036,1.21869,1.07531,1.05027,1.14898,1.21771,0.20057,-0.50963,-0.24716,-0.52212,-5.824698423,-2.387901454,16.60458604,-15.99174722,3.021761855,-2.355145432,3.957002759,-0.255967604,1.724002149,25.38205786,-16.13451829,-4.932565573,-0.082324292,-4.427340329]
["Pd-c_089","c1(c([cH][cH][cH][cH]1)[N][CH3])S[CH3]",2.176445,2.175666,2.217173,1.416333,1.407934,67.38669,0.33474,0.11681,0.14946,0.05366,1.32657,1.91344,1.98612,1.92906,1.94579,1.07633,1.0576,1.16098,1.20585,0.9915,0.93304,1.07953,1.2242,1.07298,1.05362,1.13764,1.22737,0.2406,-0.50805,-0.24654,-0.51832,2.069440129,-2.7296936,21.73314369,-8.226430196999999,6.757517138,4.072954057,7.721077568,-0.216597627,1.653972033,30.46512732,-8.402647555,1.834435751,3.763086481,-4.598712055]
["Pd-c_090","c1(c([cH][cH][cH][cH]1)N([CH3])[CH3])Cl",2.165187,2.186803,2.19481,1.415268,1.406696,67.12281,0.27403,0.09315,0.09785,0.02436,1.34452,1.94419,1.98917,1.93223,1.95481,1.09204,0.96634,1.14885,1.23321,1.00476,0.91329,1.07071,1.22852,1.09096,0.9418,1.15385,1.23035,0.34395,-0.43411,-0.23613,-0.4574,1.262418343,-5.428218779,17.16345272,-10.0022082,8.658866163,6.557460675,8.869747173,-2.120732796,-4.184136278,23.61666516,-10.39454627,6.684023166,9.131651022,-3.221818318]
["Pd-c_091","c1(c([cH][cH][cH][cH]1)N([CH3])[CH3])F",2.129434,2.179202,2.207743,1.422721,1.40157,67.40166,0.26167,0.0625,0.06134,0.01536,1.31083,1.93992,1.98923,1.93998,1.95116,1.09906,0.956,1.14483,1.23861,1.00895,0.91445,1.07041,1.22964,1.0935,0.93909,1.15592,1.22528,0.46822,-0.43046,-0.24203,-0.45505,4.877085531,-8.389387641,18.62092752,-6.535332162,11.37799814,9.335027013,11.49809603,-2.559107517,-8.350497708,24.46945752,-7.070075476,9.640330081,12.03876241,-3.215211265]
["Pd-c_092","[CH]1[CH]C(C([CH][CH][CH]1)N([CH3])[CH3])O",2.167079,2.17415,2.166089,1.413157,1.410561,67.68872,0.28459,0.07214,0.07893,0.02455,1.32198,1.91476,1.97021,1.946,1.93379,1.08908,1.0071,1.13776,1.22928,1.00488,0.90739,1.074,1.2328,1.09095,0.98403,1.15854,1.19392,0.45018,-0.44513,-0.23768,-0.47966,-0.422013653,-7.11346842,14.51382563,-11.43293978,5.17902389,3.535703213,6.388778457,-1.977706324,-6.439265401,19.93301015,-11.80228464,3.084056028,5.610598913,-3.436771241]
["Pd-c_093","[cH]1[cH]c(c([cH][cH]1)N([CH3])[CH3])O",2.196186,2.164139,2.156949,1.411443,1.414954,68.00208,0.30065,0.08128,0.10404,0.04092,1.22922,1.92905,1.9881,1.93433,1.94023,1.0766,1.07393,1.14672,1.21889,0.9957,0.93828,1.0786,1.2192,1.07977,1.03453,1.14419,1.22322,0.4451,-0.50069,-0.24986,-0.53302,-2.15112436,-7.07142525,16.32073,-12.48511466,4.568094587,-0.492299793,5.172913198,-0.55018006,-3.372617129,25.03388645,-12.73856783,-2.923815074,1.599069928,-4.514372201]
["Pd-c_094","[cH]1c(c([cH][cH][cH]1)N([CH3])[CH3])O[CH3]",2.140705,2.180687,2.203409,1.41869,1.404392,67.39314,0.26894,0.06985,0.07386,0.01963,1.28358,1.93885,1.99094,1.94114,1.94826,1.09226,0.97974,1.1488,1.23209,1.00411,0.91019,1.07148,1.22885,1.0879,0.97603,1.15171,1.22959,0.46378,-0.46186,-0.23329,-0.46985,3.731769967,-3.890443401,19.72518072,-7.425647743,9.47511109,6.913201741,9.589861962,-1.694857447,-3.287807897,26.75428606,-7.911410764,6.788883225,9.581339748,-3.479949576]
["Pd-c_095","c1(c([cH][cH][cH][cH]1)P([CH3])[CH3])N([CH3])[CH3]",2.14441,2.231221,2.32021,1.426971,1.392092,66.06299,0.31991,0.10889,0.14481,0.01788,1.39416,1.94867,1.98257,1.93655,1.95496,1.08523,1.00951,1.14582,1.23494,0.99422,0.92021,1.07753,1.22249,1.07626,1.01078,1.16193,1.21806,0.1912,-0.48432,-0.23293,-0.49272,10.26666601,3.256569822,30.06665847,-0.603834048,20.41008278,15.34378039,16.58113599,-0.827748441,5.976618593,37.31743612,-1.024090045,15.18759315,16.21378473,-4.251269808]
["Pd-c_096","[CH]1[CH]C(C([CH][CH][CH]1)N([CH3])[CH3])S",2.258282,2.200196,2.147348,1.400251,1.420671,66.76892,0.31039,0.1152,0.13306,0.03761,1.35465,1.94472,1.97854,1.93761,1.95335,1.07997,1.00664,1.15899,1.22199,0.99805,0.91689,1.07565,1.22488,1.08783,0.97683,1.1448,1.23564,0.23082,-0.46343,-0.23411,-0.48463,-7.342230956,-2.850639878,11.91520381,-18.10237083,1.432410802,-1.4683985,2.5774785,-1.193222815,-0.758176407,17.21546702,-18.44303346,-2.185033746,-0.093091108,-3.384606962]
["Pd-c_097","c1(c([cH][cH][cH][cH]1)N([CH3])[CH3])S",2.285819,2.18636,2.138227,1.399629,1.42457,66.97317,0.3198,0.11046,0.14811,0.06207,1.33658,1.93848,1.98823,1.92658,1.95027,1.069,1.07097,1.1531,1.21383,0.99027,0.94015,1.08173,1.21865,1.07804,1.04208,1.13968,1.22736,0.21241,-0.5061,-0.24914,-0.52458,-9.838371609,-2.706387879,13.83276141,-19.9467796,1.357580234,-5.696836985,2.29166652,-0.1411772,1.670908528,22.79434468,-20.11296935,-7.92482379,-1.906399225,-4.342251856]
["Pd-c_098","c1(c([cH][cH][cH][cH]1)N([CH3])[CH3])S[CH3]",2.226117,2.199466,2.170999,1.404769,1.41561,66.85534,0.29715,0.10555,0.12169,0.02229,1.36797,1.9327,1.98459,1.93865,1.95391,1.08331,0.99361,1.17749,1.20478,0.99927,0.91068,1.0786,1.22347,1.08714,0.98089,1.1326,1.24932,0.27182,-0.46717,-0.23082,-0.47633,-3.545004793,-0.706745688,15.51984087,-14.51139465,2.921724211,2.010027482,4.447590077,-0.969264496,2.734757606,23.6903662,-14.79205478,1.553915563,1.979963478,-3.195387597]
["Pd-c_099","[CH]1[CH][CH][CH]C(C([CH]1)O)Cl",2.1784,2.171286,2.145137,1.408371,1.416424,67.54684,0.27277,0.09389,0.08415,0.02968,1.37902,1.93322,1.98437,1.8854,1.95279,1.09512,0.93805,1.15538,1.23068,1.01077,0.91959,1.06589,1.23121,1.09959,0.93577,1.13125,1.23503,0.38546,-0.41864,-0.24582,-0.4349,-2.38078549,-11.4742839,8.926687431,-13.55443563,3.139645883,0.37712096,2.720839434,-3.87707681,-14.28479452,12.06387347,-14.02883946,0.386232405,2.896699112,-2.900194343]
["Pd-c_100","[CH]1[CH][CH][CH]C(C([CH]1)O)F",2.18796,2.163725,2.120537,1.404334,1.42258,67.69702,0.26317,0.06762,0.05405,0.02246,1.33035,1.92625,1.98506,1.91971,1.95092,1.09793,0.93191,1.16092,1.22558,1.01415,0.92041,1.06767,1.23229,1.10627,0.91834,1.13203,1.24113,0.48289,-0.41421,-0.25266,-0.43162,-5.126803136,-15.20132307,4.417253733,-16.39772674,1.084189815,-3.375070065,-0.215743586,-4.715711922,-18.73070224,6.55012069,-16.80415869,-3.261331995,0.780400929,-2.367354894]
["Pd-c_101","[CH]1[CH][CH][CH]C(C([CH]1)O)O[CH3]",2.187054,2.164683,2.124851,1.406405,1.419588,67.7508,0.27551,0.07295,0.06828,0.0285,1.30109,1.92774,1.98517,1.9209,1.94732,1.09273,0.96625,1.15487,1.22999,1.01008,0.91589,1.06865,1.23096,1.1001,0.93828,1.13694,1.23456,0.47361,-0.42703,-0.24378,-0.45923,-4.486509502,-11.35594117,7.993846752,-15.60281276,1.747566404,-1.606058507,1.785914168,-2.919102474,-13.18560031,11.53538393,-15.9989868,-1.909761424,1.187356224,-2.732684941]
["Pd-c_102","[CH]1[CH]C(C([CH][CH]1)P[CH3])O",2.156867,2.224874,2.25125,1.420508,1.398664,66.53061,0.31089,0.11835,0.14518,0.02156,1.40343,1.90149,1.97408,1.92859,1.95374,1.09375,0.95319,1.15233,1.23401,1.00514,0.91166,1.07199,1.23337,1.09114,0.93683,1.15315,1.2273,0.24474,-0.42611,-0.2406,-0.4495,5.448335495,-5.453965514,19.460748,-5.730283268,13.92319376,12.9269683,14.24615371,-2.354211069,-6.369063347,23.86569877,-6.228883889,13.29992887,14.61497334,-3.910943525]
["Pd-c_103","[CH]1[CH]C(C([CH][CH][CH]1)P([CH3])[CH3])O",2.136342,2.219916,2.286419,1.427221,1.392976,66.5698,0.31947,0.10994,0.14265,0.02222,1.41534,1.94313,1.97523,1.89259,1.95307,1.08921,0.99782,1.14408,1.2353,0.99984,0.92568,1.0736,1.22403,1.08275,0.97272,1.1562,1.21972,0.22685,-0.44879,-0.24148,-0.48261,8.828613893,-2.817965432,25.74057315,-2.086615077,16.86252402,15.92085114,17.1592735,-1.477961753,-1.927716995,31.29871788,-2.479881869,15.56897491,16.70371944,-4.243120336]
["Pd-c_104","C1(C([CH][CH][CH][CH]1)S)O",2.146298,2.208713,2.227759,1.419608,1.401352,66.95513,0.29982,0.10936,0.1171,0.01936,1.37692,1.88973,1.98279,1.93634,1.95279,1.09787,0.93981,1.15199,1.23651,1.00809,0.90853,1.071,1.23346,1.09365,0.93553,1.15409,1.2277,0.31429,-0.42789,-0.2394,-0.44273,4.874145019,-7.280480834,17.10372318,-6.495057943,11.48645572,10.2873569,11.69580497,-3.28955363,-9.226690549,21.27527161,-6.98464752,10.90236376,12.37466161,-3.411564164]
["Pd-c_105","[CH]1[CH][CH][CH]C(C([CH]1)O)S",2.136084,2.173721,2.238349,1.42388,1.401651,67.55665,0.3243,0.11658,0.14458,0.06165,1.33208,1.93128,1.97843,1.90059,1.94789,1.08133,1.03697,1.13937,1.22702,0.99589,0.94441,1.07756,1.21968,1.07539,1.02844,1.15242,1.2165,0.25747,-0.49025,-0.25557,-0.50146,7.784046314,-5.605086238,24.42931822,-2.555036232,10.85168982,8.693564956,10.58568017,-1.493118629,-5.335576968,30.24121543,-2.829565582,6.752726099,7.799713356,-4.7769387]
["Pd-c_106","[CH]1[CH][CH][CH]C(C([CH]1)O)S[CH3]",2.159419,2.186079,2.197924,1.416614,1.405885,67.33545,0.29843,0.10675,0.11381,0.02752,1.39503,1.91735,1.97745,1.90378,1.95183,1.09119,0.97222,1.12924,1.25277,1.00512,0.91063,1.07776,1.22729,1.09012,0.96233,1.1719,1.19831,0.30594,-0.43994,-0.23931,-0.46151,2.611163237,-6.916578373,16.97096402,-8.426976117,8.2799568,7.117557275,9.115022007,-2.396856021,-7.571247005,21.7649208,-8.89591434,6.803530564,8.81241033,-3.619266209]
["Pd-c_107","c1(c([cH][cH][cH][cH]1)O)Cl",2.124092,2.15716,2.202747,1.422011,1.406305,68.01161,0.2892,0.10211,0.11371,0.05527,1.30871,1.92321,1.9894,1.89974,1.94589,1.08848,0.99677,1.13631,1.22809,1.00194,0.93987,1.07248,1.22513,1.08124,1.01681,1.15163,1.21935,0.36967,-0.48469,-0.25739,-0.46794,5.308533797,-10.80542727,18.09322801,-5.119527785,7.173198587,2.390216965,5.590944672,-2.897106993,-12.21211016,22.52647948,-5.443448447,0.889260109,4.582484647,-4.330750225]
["Pd-c_108","c1(c([cH][cH][cH][cH]1)O)F",2.093387,2.149922,2.216409,1.429745,1.401616,68.20968,0.28188,0.07347,0.08334,0.0478,1.25147,1.9136,1.99149,1.93281,1.94047,1.09451,0.99625,1.13238,1.23173,1.00496,0.93901,1.07426,1.22774,1.08311,1.01432,1.16029,1.21268,0.48217,-0.48591,-0.26372,-0.47258,9.353982208,-12.54915143,21.59857856,-1.178802635,9.888377881,5.547363475,8.280374721,-2.916274286,-14.22704101,26.04333669,-1.539645358,4.194123727,8.262133005,-4.340102634]
["Pd-c_109","[cH]1c(c([cH][cH][cH]1)O[CH3])O",2.212659,2.150836,2.108773,1.405392,1.424794,68.15287,0.28853,0.07837,0.09614,0.05617,1.23089,1.91686,1.98954,1.93123,1.94031,1.07955,1.04552,1.14998,1.21922,1.00122,0.93776,1.07542,1.22415,1.08829,1.01148,1.14059,1.22495,0.469,-0.48358,-0.2564,-0.51005,-6.972638861,-11.64860744,9.644924082,-17.3194197,1.463358968,-7.100340911,1.332720798,-1.364859978,-10.35746922,14.86758439,-17.54422955,-9.214346172,-1.328525266,-4.087900717]
["Pd-c_110","[cH]1[cH]c(c([cH][cH]1)P([CH3])[CH3])O",2.15762,2.209664,2.285068,1.425868,1.395373,66.81749,0.33816,0.11505,0.16085,0.03656,1.35255,1.94001,1.9785,1.91839,1.94833,1.07827,1.07489,1.14036,1.22331,0.99157,0.94584,1.08129,1.21591,1.07194,1.03521,1.15348,1.21728,0.20836,-0.49622,-0.25267,-0.53327,9.212223306,-2.005914781,27.99816211,-1.119902037,14.46814917,13.57437539,15.20027952,-0.320509518,0.285977642,34.22842652,-1.393101065,11.76902849,11.31765113,-4.901638743]
["Pd-c_111","[CH]1[CH][CH][CH]C(C([CH]1)S)O",2.23951,2.174164,2.135713,1.401483,1.424018,67.54233,0.32431,0.11656,0.14459,0.06168,1.33195,1.9314,1.97841,1.90084,1.94786,1.07534,1.02829,1.1526,1.21636,0.99587,0.94443,1.07762,1.21965,1.08136,1.03716,1.13924,1.22711,0.25725,-0.50165,-0.25558,-0.49007,-7.787363959,-8.160211576,9.662170566,-18.02434247,1.038008844,-7.490031524,0.072760412,-2.007617843,-8.654840058,13.41650015,-18.1375892,-9.430109838,-2.190705809,-4.213001111]
["Pd-c_112","c1(c([cH][cH][cH][cH]1)O)S[CH3]",2.183255,2.171518,2.18303,1.414503,1.410595,67.73886,0.31477,0.11232,0.13334,0.04838,1.3416,1.90121,1.97727,1.9199,1.94932,1.07883,1.04761,1.12323,1.24328,0.99679,0.93604,1.08537,1.21553,1.07983,1.02095,1.17767,1.19033,0.29571,-0.48729,-0.25195,-0.50916,1.017587786,-6.793853104,18.5308378,-9.26564637,7.027557909,3.011966424,7.388361726,-1.124968553,-5.586109708,23.97902394,-9.577355687,1.008320719,4.165307841,-4.574665872]
["Pd-c_113","[cH]1[cH]c(c([cH][cH]1)Cl)O[CH3]",2.175899,2.171441,2.153636,1.41063,1.414151,67.32761,0.2585,0.0799,0.08014,0.02778,1.35691,1.92907,1.99193,1.94007,1.94516,1.0981,0.94774,1.13879,1.23015,1.01148,0.9012,1.06839,1.24294,1.10042,0.92135,1.16333,1.21387,0.39175,-0.41556,-0.24262,-0.43093,-2.406557326,-11.78845934,10.19919613,-13.64841153,3.522044202,1.26002753,3.998487445,-3.306783172,-14.80265342,13.45115376,-14.129787,1.776066653,5.287123156,-2.514332169]
["Pd-c_114","[cH]1[cH]c(c([cH][cH]1)F)O[CH3]",2.145262,2.162632,2.160707,1.41668,1.410217,67.58831,0.24105,0.05846,0.05194,0.02092,1.32194,1.92164,1.99329,1.94423,1.95028,1.10435,0.92722,1.13647,1.24551,1.01537,0.9044,1.0693,1.23994,1.10334,0.91419,1.16313,1.21555,0.49936,-0.41242,-0.24745,-0.42927,1.147333009,-13.41028403,11.26486123,-10.5312305,6.367611917,3.836806983,6.344872209,-3.692299588,-15.54629042,15.32566857,-11.07293667,4.624263007,7.545888699,-2.781896157]
["Pd-c_115","[cH]1c(c([cH][cH][cH]1)P([CH3])[CH3])O[CH3]",2.344359,2.230806,2.107973,1.386672,1.434464,65.97037,0.31079,0.09549,0.123,0.01805,1.3931,1.94773,1.98356,1.93652,1.95722,1.08071,0.97944,1.16444,1.21612,0.99959,0.92411,1.07503,1.22419,1.09368,0.97871,1.1436,1.24008,0.23779,-0.47272,-0.2411,-0.45699,-12.65755441,-2.608910476,6.287097991,-23.47142169,-0.587939219,-8.866804151,-1.156111874,-1.378074711,-2.706789485,7.995280613,-23.56703539,-9.001501055,-2.489586312,-2.253084695]
["Pd-c_116","[CH]1[CH][CH][CH]C(C([CH]1)S)O[CH3]",2.28025,2.195327,2.112143,1.394644,1.428425,66.6626,0.30179,0.1019,0.10988,0.04264,1.36166,1.94003,1.98148,1.9369,1.95547,1.08459,0.97522,1.16228,1.22089,1.00373,0.91751,1.07325,1.23042,1.09709,0.94449,1.14009,1.24054,0.26804,-0.43968,-0.24324,-0.45891,-10.66590042,-7.417419204,6.462706665,-21.5030295,-0.568743688,-6.159669535,-0.6133722,-2.287487303,-8.113120716,8.991076232,-21.78731663,-6.553815469,-1.882400105,-2.421345854]
["Pd-c_117","[cH]1[cH]c(c([cH][cH]1)S)O[CH3]",2.305345,2.179711,2.099373,1.394367,1.432996,66.95895,0.30979,0.10202,0.13387,0.07169,1.33729,1.93112,1.98957,1.92578,1.95094,1.07232,1.04477,1.15645,1.21304,0.99546,0.93973,1.07943,1.22354,1.08594,1.01781,1.13729,1.22996,0.24469,-0.48894,-0.25616,-0.50308,-13.88126229,-7.319970666,8.064014293,-24.06939856,-0.557027449,-11.51350265,-0.701507862,-0.97387042,-5.220184154,12.463261,-24.11647436,-13.70309086,-3.749388565,-3.852543679]
["Pd-c_118","[cH]1[cH]c(c([cH][cH]1)S[CH3])O[CH3]",2.237819,2.189053,2.131418,1.400148,1.422774,67.03344,0.28596,0.08926,0.10559,0.02062,1.38505,1.91894,1.98049,1.94443,1.94966,1.08871,0.9714,1.17618,1.19785,1.00575,0.90271,1.0753,1.23611,1.09645,0.95959,1.13193,1.23753,0.3194,-0.44249,-0.23858,-0.45034,-6.850256841,-7.499058255,8.082755507,-17.97691276,0.432768547,-3.086263608,0.522289123,-2.302227513,-8.485980883,10.5312305,-18.22580832,-3.137985492,-0.339233161,-2.460965581]
["Pd-c_119","[cH]1[cH]c(c([cH][cH]1)Cl)P([CH3])[CH3]",2.129928,2.225708,2.31628,1.430035,1.390429,66.10386,0.31992,0.13196,0.14955,0.02317,1.42523,1.94856,1.98467,1.93769,1.9635,1.09272,0.96331,1.14568,1.23979,1.00055,0.92447,1.07322,1.2258,1.0842,0.94903,1.16383,1.21852,0.11812,-0.43206,-0.24236,-0.45823,10.22754704,-1.908916795,27.46906827,-0.959776545,20.69784004,17.60791805,18.78190768,-1.542563907,-0.694151562,32.9785747,-1.366829732,17.92873881,19.02704446,-3.93888027]
["Pd-c_120","[CH]1[CH]C(C([CH][CH][CH]1)P([CH3])[CH3])S",2.204386,2.223438,2.254384,1.415625,1.402691,66.31236,0.3479,0.16796,0.20684,0.03833,1.4493,1.94241,1.97164,1.9267,1.9639,1.08131,1.00355,1.15258,1.22902,0.99472,0.92156,1.07697,1.22276,1.08096,0.98331,1.15534,1.22702,-0.0157,-0.46449,-0.23448,-0.4834,2.945789219,0.149090101,22.16311982,-7.864030621,8.956418854,9.609681865,10.14135226,-0.873606872,2.267450909,28.23838926,-8.157479398,9.145337015,7.501053737,-4.163020567]
["Pd-c_121","[cH]1[cH]c(c([cH][cH]1)S)P([CH3])[CH3]",2.226845,2.210196,2.244581,1.41419,1.406048,66.57894,0.36088,0.16425,0.21658,0.06096,1.42626,1.942,1.97823,1.9283,1.96199,1.07084,1.06839,1.14805,1.21907,0.98722,0.94495,1.08303,1.21511,1.0712,1.04365,1.14819,1.22384,-0.04305,-0.50539,-0.24849,-0.52364,1.682310384,0.166183473,23.33969479,-8.511501714,8.836614645,6.518197374,9.790793801,0.023123744,3.678300467,30.22556282,-8.711175396,4.600809194,5.52331792,-4.847106868]
["Pd-c_122","[cH]1[cH]c(c([cH][cH]1)S[CH3])P([CH3])[CH3]",2.174874,2.229736,2.286341,1.421138,1.397527,66.22377,0.34338,0.15337,0.18931,0.02262,1.45118,1.94007,1.98128,1.93514,1.96312,1.08464,0.99373,1.1355,1.24899,0.9952,0.9248,1.07858,1.21836,1.07997,0.98254,1.1758,1.20538,0.02045,-0.46091,-0.23525,-0.47997,6.055848006,0.692676914,25.13790627,-5.04082548,16.75281645,11.8129134,12.226819,-1.038685927,3.444509067,31.4227766,-5.288221298,11.52795483,9.724685623,-4.108006765]
["Pd-c_123","[CH]1[CH][CH][CH]C(C([CH]1)S)Cl",2.259597,2.1977,2.136447,1.397948,1.423909,66.63555,0.30474,0.13822,0.13241,0.04471,1.39885,1.94388,1.979,1.93433,1.96165,1.0876,0.9434,1.16229,1.22232,1.00456,0.91979,1.07184,1.22955,1.09607,0.93667,1.14042,1.24064,0.16153,-0.43112,-0.24417,-0.43171,-7.633389321,-7.339877793,7.202509579,-18.59677341,0.662399556,-3.644634556,0.060077807,-3.274391106,-9.641302094,9.72234501,-18.91221641,-3.794057237,-0.329041144,-2.79305956]
["Pd-c_124","[CH]1[CH][CH][CH]C(C([CH]1)S)S[CH3]",2.235643,2.20352,2.183406,1.405669,1.414352,66.62798,0.32801,0.15857,0.17042,0.04372,1.41776,1.93377,1.97823,1.93616,1.9598,1.08357,0.97757,1.14201,1.24139,0.99929,0.91055,1.07725,1.22964,1.0874,0.9666,1.16822,1.21364,0.07035,-0.45351,-0.2354,-0.46121,-2.891440578,-3.357906412,14.76350307,-13.81796473,3.860805476,2.128331942,4.603011754,-1.818762434,-3.224999794,19.25748496,-14.10646873,1.715869619,2.572684323,-3.442011577]
["Pd-c_125","[cH]1c(c([cH][cH][cH]1)S)Cl",2.117133,2.182813,2.286159,1.429731,1.396159,66.97527,0.31416,0.13736,0.15529,0.07197,1.36557,1.93625,1.98881,1.9366,1.95844,1.08582,1.00055,1.13807,1.23339,0.99623,0.94148,1.07794,1.22317,1.0746,1.01438,1.15791,1.2137,0.13222,-0.4769,-0.25686,-0.47586,11.61194705,-4.530716327,28.21219071,1.200853337,13.74161559,11.87602836,13.22893992,-1.839633416,-4.491678929,34.42090643,0.886652805,10.18458143,12.39385588,-4.732586293]
["Pd-c_126","c1(c([cH][cH][cH][cH]1)S)S[CH3]",2.167161,2.19529,2.261459,1.419458,1.403115,66.94358,0.3395,0.15387,0.18149,0.06802,1.41459,1.91887,1.97425,1.934,1.96169,1.07788,1.02519,1.12344,1.24968,0.99115,0.95094,1.0872,1.20493,1.07163,1.04117,1.17597,1.19161,0.04776,-0.49748,-0.25235,-0.49482,5.988321655,-2.382460942,23.64925175,-4.443122206,9.262141727,6.829436059,8.937505703,-1.424962258,-1.517043076,29.62785955,-4.658910345,5.162612621,5.960604538,-4.777465809]
["Pd-c_127","[cH]1c(c([cH][cH][cH]1)S[CH3])Cl",2.152695,2.201227,2.231824,1.419336,1.401702,66.80324,0.29255,0.12059,0.12037,0.03069,1.45647,1.92546,1.95257,1.93181,1.96505,1.09585,0.94062,1.18322,1.19178,1.00587,0.95102,1.08028,1.18764,1.09125,0.94674,1.12812,1.24089,0.20363,-0.42359,-0.24339,-0.42861,4.629222846,-6.579203896,18.35621117,-6.655797767,11.27006077,9.309292828,11.12902163,-3.298418464,-8.297025071,23.10180575,-7.149886591,9.932184354,11.82459136,-3.415656157]
["Pd-c_128","[CH]1[CH]N(CN1[CH][N][CH3])[CH3]",2.152514,2.214282,2.255826,1.422656,1.396596,66.84746,0.34895,0.13151,0.1094,0.01806,1.89536,1.92493,1.96947,1.36472,1.94897,1.08611,1.05919,1.1003,1.23696,0.99742,0.97648,1.01328,1.22343,1.08047,1.05661,1.10319,1.21976,0.29169,-0.47668,-0.22863,-0.49898,6.820945849,1.071466422,25.77000337,-4.053858927,16.19548215,12.71157549,14.46422598,-0.089541912,5.100360492,32.44105967,-4.415359281,12.34463023,13.91685528,-4.016699668]
["Pd-c_129","[CH]1[CH]N(CN1[CH]O)[CH3]",2.124901,2.213239,2.270384,1.429272,1.391394,66.79282,0.33527,0.10751,0.09375,0.01588,1.7372,1.91126,1.98473,1.53359,1.95,1.09409,1.01908,1.1047,1.24232,1.0028,0.95589,1.03661,1.22704,1.08613,0.98893,1.13162,1.21582,0.33575,-0.43899,-0.2405,-0.47621,9.094765984,-3.670166683,26.40143217,-1.948700302,18.1269253,17.3985324,18.65996806,-0.947991907,-0.908020775,32.49063798,-2.4085572,17.48104306,18.72041735,-3.806888562]
["Pd-c_130","[CH]1[CH]N(CN1[CH]S)[CH3]",2.193389,2.222772,2.239411,1.416792,1.400296,66.47666,0.36285,0.14051,0.17464,0.02428,1.82127,1.91303,1.97266,1.50217,1.95552,1.0853,1.03494,1.11368,1.2376,0.99693,0.95508,1.03225,1.22714,1.08346,1.01354,1.12288,1.22133,0.13388,-0.45814,-0.22971,-0.48824,3.7689788,1.868489464,23.66393235,-7.155204738,15.05238483,11.8650005,13.69464458,0.010074046,6.210657861,29.73772714,-7.531396983,11.84262851,13.43357846,-3.80411936]
["Pd-c_131","c1([cH][cH][cH][cH]n1)[CH][N][CH3]",2.173386,2.190764,2.18076,1.411391,1.409999,67.42755,0.30606,0.08639,0.09897,0.01668,1.80979,1.94094,1.96492,1.41788,1.94719,1.08841,1.02006,1.11501,1.23055,1.00278,0.9536,1.02795,1.22571,1.08769,1.04125,1.09957,1.23073,0.41025,-0.47559,-0.22811,-0.47055,0.462830041,-3.830395714,16.02376027,-10.56082764,4.550716953,3.348596046,5.412490868,-1.639472159,-2.131315752,21.86720242,-10.90120538,3.047593304,3.677986712,-3.4152169]
["Pd-c_132","c1([cH][cH][cH]n1)[CH][N][CH3]",2.171176,2.170696,2.190246,1.414032,1.410949,67.92998,0.32581,0.09696,0.11695,0.03186,1.6738,1.9351,1.97292,1.50167,1.94295,1.077,1.06189,1.13331,1.22251,0.99427,0.96599,1.05068,1.21761,1.07554,1.0852,1.12286,1.22052,0.39981,-0.5209,-0.24632,-0.51176,1.0226976,-5.348834999,18.48585913,-9.211590776,5.22215328,0.719958538,5.152647763,-1.158704745,-3.443660046,24.55588196,-9.434969903,-1.221942065,1.935161146,-4.569168257]
["Pd-c_133","c1([cH][cH][cH][cH]n1)[CH]O",2.150374,2.182047,2.179698,1.416716,1.406406,67.58436,0.28656,0.0754,0.0839,0.01516,1.68345,1.9307,1.97829,1.55583,1.94837,1.09519,1.00855,1.10362,1.23662,1.00839,0.94006,1.04126,1.22884,1.09418,0.9596,1.13606,1.228,0.44251,-0.43459,-0.23675,-0.45993,2.04129756,-8.606187953,15.29061963,-9.148105589,8.344905339,6.580795262,8.818202247,-2.476106142,-8.616415739,20.25842993,-9.641123253,6.692795129,8.847485629,-3.175787322]
["Pd-c_134","[CH]([N][CH3])C1[CH][CH][CH]O1",2.124099,2.184011,2.220377,1.423432,1.400144,67.30533,0.27851,0.06162,0.08136,0.01673,1.64762,1.94941,1.96672,1.59944,1.95032,1.09883,0.96188,1.12719,1.24067,1.00805,0.93429,1.04941,1.22969,1.09081,0.99974,1.11556,1.22321,0.4499,-0.44513,-0.23965,-0.4451,6.28357515,-7.055321461,20.08911393,-4.987361629,11.19087152,9.062711518,11.42700856,-2.502031717,-6.438353629,25.64145418,-5.523357453,9.259098931,11.74430083,-3.349259951]
["Pd-c_135","c1([cH][cH][cH][cH]n1)[CH]P[CH3]",2.165181,2.218746,2.253614,1.417841,1.40071,66.48193,0.32521,0.10567,0.18257,0.02607,1.91945,1.95636,1.9467,1.40274,1.95597,1.08819,1.02343,1.09254,1.23241,0.99997,0.97169,1.01466,1.22749,1.08437,1.04783,1.08448,1.22818,0.18126,-0.46174,-0.23221,-0.45312,4.878627951,-1.46353216,21.43260342,-6.195102515,10.86815003,9.651885677,10.57021895,-2.043099769,-1.541239234,26.31119435,-6.576799278,9.681595766,11.10043666,-3.869205325]
["Pd-c_136","c1([cH][cH][cH][cH]n1)[CH]S",2.22166,2.20456,2.164958,1.405212,1.414789,66.92012,0.31715,0.09745,0.15541,0.02316,1.8033,1.94035,1.96093,1.49654,1.95395,1.08724,1.02419,1.1064,1.23023,1.00264,0.94673,1.03503,1.22785,1.09119,0.99013,1.12061,1.23271,0.24923,-0.4517,-0.23059,-0.46465,-3.490568301,-4.081422304,12.7786607,-14.51694498,2.825058805,1.768471272,3.755742104,-1.846015821,-2.463431695,18.05724345,-14.86951147,1.833431735,2.145890927,-3.087521138]
["Pd-c_137","c1([cH][cH][cH]n1)[CH]O",2.141161,2.163229,2.191226,1.420689,1.405886,68.18209,0.308,0.08613,0.107,0.03012,1.55726,1.92661,1.98169,1.6159,1.94308,1.08323,1.04507,1.1322,1.22699,0.99894,0.95761,1.05824,1.21964,1.07916,1.0428,1.13497,1.21906,0.4418,-0.49317,-0.2523,-0.50416,4.231011903,-8.490201515,20.0815198,-6.124736054,7.538990481,4.787204764,7.358339138,-1.551544203,-7.43695359,25.65686834,-6.410980388,3.017780931,4.625063082,-4.508272804]
["Pd-c_138","C1([CH][CH][CH][N]1)[CH]S",2.217389,2.180652,2.167564,1.408,1.415673,67.5522,0.33341,0.1076,0.16741,0.03975,1.65991,1.935,1.97818,1.58495,1.94968,1.07534,1.0519,1.13806,1.22133,0.99378,0.96078,1.05742,1.21831,1.07768,1.05809,1.12559,1.22399,0.23934,-0.50258,-0.24827,-0.50398,-3.333823833,-4.936601717,15.8131516,-13.57847742,3.634203457,-1.105763609,3.709276243,-1.118838407,-2.559999836,21.95010276,-13.72863993,-2.948146774,0.42919425,-4.442876849]
["Pd-c_139","C1([CH][CH][CH]O1)[CH]O",2.187386,2.172925,2.13066,1.406484,1.419099,67.55042,0.25158,0.05648,0.06869,0.01544,1.53948,1.94005,1.97647,1.7214,1.95242,1.09795,0.97244,1.12212,1.23027,1.01388,0.92457,1.05661,1.23206,1.10528,0.90817,1.14408,1.23821,0.4801,-0.41271,-0.24546,-0.43826,-4.174054703,-13.8484203,5.638813018,-15.5379916,1.91030171,-1.020548378,1.678212744,-4.091309979,-17.20247003,7.93719013,-16.01467832,-0.581868688,2.215309221,-2.379468974]
["Pd-c_140","[CH]1[CH][CH]C(O1)[CH]S",2.118893,2.201357,2.269822,1.426865,1.395618,66.64088,0.28978,0.07286,0.1265,0.02436,1.6515,1.95229,1.96715,1.66888,1.9582,1.10176,0.93297,1.13252,1.24336,1.00762,0.93161,1.05614,1.23076,1.08995,0.97995,1.12854,1.22173,0.28848,-0.43601,-0.2445,-0.42788,9.368269355,-7.129132325,22.3361739,-2.083049566,14.09203349,12.46775397,14.04795907,-3.565658657,-9.313107461,26.78295198,-2.588638138,13.10284115,14.91526134,-3.575307879]
["Pd-c_141","C12[CH][CH][CH]C(N2CN([CH]1)[CH3])[N][CH3]",2.177347,2.192932,2.249404,1.421185,1.400707,67.07967,0.36931,0.11319,0.15773,0.05734,1.3092,1.92077,1.977,1.9015,1.94491,1.07307,1.09068,1.14436,1.22242,0.98769,0.94333,1.0787,1.21563,1.06839,1.07538,1.14712,1.21672,0.25126,-0.52475,-0.24324,-0.54712,5.949880392,1.58866895,28.03430104,-4.219847872,10.74162331,8.862107867,12.16580808,0.714299653,7.127895503,36.77418502,-4.482364171,6.412551673,7.188307773,-4.791926149]
["Pd-c_142","C12[CH][CH][CH]C(N2CN([CH]1)[CH3])N([CH3])[CH3]",2.139077,2.212447,2.283101,1.427093,1.393212,66.65916,0.34371,0.1037,0.11865,0.02415,1.35537,1.93061,1.98252,1.9036,1.94807,1.08572,1.02101,1.14049,1.23814,0.99498,0.92151,1.07179,1.22387,1.0765,1.01808,1.16102,1.21598,0.29216,-0.48805,-0.2303,-0.50221,9.27634165,3.564296333,29.52796184,-1.588508307,16.33063651,14.70720413,16.86954774,0.409865687,8.805339547,38.36804222,-1.879649102,13.73577284,16.0134371,-3.996139302]
["Pd-c_143","C12[CH][CH][CH]C(N2CN([CH]1)[CH3])O",2.139396,2.191283,2.264755,1.429095,1.394625,67.27123,0.35471,0.10317,0.13968,0.04964,1.28894,1.92178,1.97935,1.91664,1.94389,1.07991,1.07336,1.14059,1.22738,0.99255,0.94594,1.07826,1.2172,1.07188,1.03798,1.15524,1.21297,0.30365,-0.49538,-0.25186,-0.53765,9.901860561,-2.34923115,29.49070406,-0.374882004,16.09233707,13.80516603,16.25108204,0.441415007,1.727544443,36.62992737,-0.676278195,11.65902097,14.15996646,-4.751304289]
["Pd-c_144","C12[CH][CH][CH]C(N2CN([CH]1)[CH3])P([CH3])[CH3]",2.242449,2.228281,2.22829,1.408377,1.407873,66.22715,0.37426,0.14298,0.21235,0.02664,1.47665,1.93221,1.97221,1.8658,1.95691,1.07717,1.02985,1.15181,1.23093,0.99042,0.92021,1.07353,1.22413,1.07714,1.02165,1.15342,1.22347,0.04194,-0.49228,-0.22656,-0.50709,-0.757034339,6.307968974,23.46685969,-11.47470434,5.589363347,5.607034029,7.693460853,0.795538353,12.405948,32.16935663,-11.6357234,5.021774277,3.362725688,-4.023443518]
["Pd-c_145","C12[CH][CH][CH]C(N2CN([CH]1)[CH3])S",2.224272,2.199805,2.22996,1.415656,1.404214,66.73414,0.37972,0.13987,0.20116,0.06752,1.40545,1.9246,1.97808,1.87448,1.95283,1.07141,1.08585,1.14583,1.22365,0.98622,0.94538,1.07945,1.21637,1.06982,1.05139,1.14896,1.21795,0.07441,-0.50558,-0.24546,-0.54412,2.462600244,2.721812075,26.38516397,-7.727245991,9.336206732,7.969151097,11.0111125,1.2879831,8.644056927,35.48647489,-7.936564502,4.860598334,5.712970267,-4.712913855]
["Pd-c_146","C12[CH][CH][CH]C(N2CN([CH]1)[CH3])S[CH3]",2.166586,2.212285,2.265411,1.421652,1.397316,66.53665,0.35935,0.13376,0.16729,0.0298,1.4306,1.92856,1.97923,1.88298,1.95344,1.08423,1.01124,1.15517,1.22383,0.99545,0.91672,1.0721,1.22783,1.07925,0.99383,1.14952,1.2302,0.13644,-0.46919,-0.23046,-0.49131,5.72162363,2.982385602,27.11689711,-5.131419099,14.04581988,12.97287819,14.84795964,0.493254235,7.869879014,35.32572565,-5.480609589,12.2035572,14.33857212,-4.051097883]
["Pd-c_147","[cH]1[cH]c(c2c([cH][cH]1)[cH][cH]n2)Cl",2.139527,2.181753,2.210552,1.42101,1.402184,67.27676,0.29083,0.09573,0.09945,0.02902,1.39281,1.93278,1.98723,1.87104,1.95275,1.09531,0.96107,1.13025,1.24022,1.00619,0.92031,1.06498,1.23017,1.0897,0.94928,1.16091,1.22279,0.34874,-0.43864,-0.23996,-0.44351,4.768906572,-7.107215911,19.18526484,-6.369646932,10.28182038,8.315204036,10.55201363,-2.452346731,-6.361018669,24.86168265,-6.851951118,8.323706797,10.61362884,-3.349409926]
["Pd-c_148","[cH]1c(c2c([cH][cH]1)[cH][cH][cH]n2)Cl",2.152279,2.184755,2.198898,1.417589,1.404619,67.20859,0.28585,0.09417,0.10432,0.02733,1.45114,1.93359,1.98856,1.81797,1.95386,1.09422,0.97353,1.12781,1.23905,1.00607,0.91959,1.061,1.23085,1.09143,0.94254,1.15741,1.22565,0.3431,-0.43321,-0.23589,-0.45103,2.904179031,-6.125394939,17.74337863,-8.302101627,9.379009189,7.091603462,9.86568712,-2.205063865,-5.007642752,23.96808958,-8.769006718,7.126549494,9.936238069,-3.196962647]
["Pd-c_149","[cH]1[cH]c(c2c([cH][cH]1)[cH][cH]n2)F",2.116044,2.175469,2.221137,1.427015,1.398127,67.35693,0.28119,0.06654,0.05885,0.02058,1.33935,1.92548,1.98784,1.91349,1.95063,1.10285,0.94007,1.1276,1.2462,1.01006,0.92224,1.06767,1.23206,1.09277,0.93916,1.16928,1.21584,0.45873,-0.43264,-0.25021,-0.4329,7.560476424,-9.83635291,20.57975144,-3.735610328,12.83088334,10.95437869,12.73088209,-3.047580126,-10.21020956,25.36960869,-4.278558963,11.24959893,13.28814674,-3.310654909]
["Pd-c_150","[cH]1c(c2c([cH][cH]1)[cH][cH][cH]n2)F",2.122024,2.177752,2.210128,1.424445,1.400068,67.41144,0.27382,0.06736,0.06337,0.01822,1.37683,1.92719,1.9892,1.87349,1.95101,1.10151,0.95605,1.12654,1.24386,1.01022,0.91986,1.06394,1.23174,1.09429,0.93377,1.16506,1.22055,0.46165,-0.42952,-0.24396,-0.44391,6.013539399,-9.198273759,19.08524539,-5.31576836,11.98076793,9.942398335,12.13000236,-2.837185436,-9.180610607,24.45098049,-5.873708208,10.31942517,12.67780039,-3.183852708]
["Pd-c_151","[CH]1C(C2C([CH][CH]1)[CH][CH][N]2)[N][CH3]",2.184321,2.194675,2.169794,1.409329,1.412195,67.43088,0.29725,0.08354,0.10273,0.01488,1.32658,1.9007,1.98606,1.91092,1.9475,1.08837,0.98497,1.15383,1.22871,1.00389,0.91174,1.06969,1.22775,1.09,0.97811,1.14449,1.23208,0.42923,-0.46142,-0.23112,-0.47221,-0.987819339,-4.378606647,14.10335816,-12.01197087,4.034684732,2.236482663,4.825944094,-1.67150529,-2.678780577,19.18128642,-12.32941814,1.983808231,3.052170989,-3.399263086]
["Pd-c_152","[cH]1[cH]c(c2c([cH][cH]1)[cH][cH]n2)[N][CH3]",2.182079,2.169838,2.182913,1.412194,1.412533,67.83717,0.32854,0.09188,0.12512,0.0424,1.25627,1.92249,1.98148,1.91132,1.94229,1.07515,1.0561,1.14749,1.22007,0.9931,0.93855,1.077,1.21813,1.07513,1.07113,1.14245,1.2217,0.39582,-0.52707,-0.24458,-0.51566,0.003834086,-4.686421638,18.29860262,-10.26126629,4.864096074,0.010745481,4.990464666,-0.95792288,-2.182037385,25.08056127,-10.49141562,-2.152420796,1.555591642,-4.561524557]
["Pd-c_153","[CH]1C(c2c([CH][CH]1)[cH][cH][cH]n2)[N][CH3]",2.213528,2.172161,2.157428,1.407083,1.417938,67.69681,0.3282,0.09001,0.12266,0.04939,1.34487,1.92171,1.98044,1.82748,1.94216,1.07332,1.06877,1.14978,1.21506,0.99285,0.94075,1.07364,1.21897,1.07704,1.07017,1.13415,1.22594,0.39091,-0.52437,-0.24403,-0.52338,-3.629748136,-4.055786011,15.98068108,-13.87253865,3.40472556,-3.198057652,3.847625256,-0.67662709,-0.414528713,23.94745078,-14.10929503,-5.623790428,0.196278225,-4.432970976]
["Pd-c_154","[cH]1[cH]c(c2c([cH][cH]1)[cH][cH]n2)N([CH3])[CH3]",2.157236,2.183105,2.199662,1.416158,1.406462,67.48946,0.29736,0.08373,0.0942,0.02272,1.31268,1.93552,1.98606,1.90372,1.94599,1.08692,0.99526,1.14052,1.23343,1.00013,0.91677,1.07054,1.22488,1.08281,1.01232,1.15447,1.22444,0.41532,-0.49049,-0.23057,-0.47332,3.26636839,-3.98295469,19.30231428,-7.731360574,5.904600526,4.877757595,6.44847662,-1.737688769,-2.116678454,25.53814972,-8.025329557,4.298919153,4.610111402,-3.687384302]
["Pd-c_155","[cH]1c(c2c([cH][cH]1)[cH][cH][cH]n2)N([CH3])[CH3]",2.171572,2.188371,2.189995,1.413087,1.408462,67.38813,0.29325,0.08385,0.09063,0.01867,1.40388,1.93567,1.98594,1.81634,1.94671,1.08598,1.01056,1.13647,1.2325,0.99985,0.91992,1.06455,1.22444,1.08406,1.01162,1.14933,1.22626,0.42202,-0.48794,-0.22704,-0.48247,1.507653016,-1.989850525,18.31048703,-9.47602098,5.130221183,3.960887673,6.066407117,-1.471547973,0.44018948,25.21257181,-9.789467873,3.439305754,4.079853529,-3.566983331]
["Pd-c_156","[CH]1C(C2C([CH][CH]1)[CH][CH][N]2)O",2.18636,2.187083,2.146199,1.405201,1.418076,67.5597,0.27409,0.07495,0.08349,0.01293,1.32578,1.9007,1.98939,1.92695,1.94886,1.09424,0.94018,1.15925,1.22652,1.00936,0.91256,1.0693,1.23082,1.09728,0.95399,1.14178,1.23723,0.46329,-0.44663,-0.24025,-0.43683,-2.98959381,-9.502126651,7.675340247,-14.12533607,1.901429346,-1.812371872,0.928001321,-3.761626893,-11.93567757,10.08906938,-14.52425045,-1.608586744,1.144287075,-2.95607097]
["Pd-c_157","[cH]1[cH]c(c2c([cH][cH]1)[cH][cH]n2)O",2.150459,2.161013,2.183121,1.418928,1.407698,68.18155,0.3103,0.08583,0.1128,0.03879,1.23584,1.9211,1.98461,1.92771,1.94167,1.08134,1.04217,1.14338,1.22557,0.99804,0.93946,1.07679,1.21981,1.07863,1.03109,1.15063,1.21883,0.438,-0.49645,-0.25194,-0.50902,3.140648017,-8.389840703,19.37602662,-7.229644367,6.828519267,3.521465638,6.744809433,-1.380268486,-7.109276653,25.16396112,-7.513984835,1.548684012,3.810049329,-4.520824259]
["Pd-c_158","[cH]1c(c2c([cH][cH]1)[cH][cH][cH]n2)O",2.178665,2.163598,2.162001,1.413776,1.412417,68.09676,0.3099,0.08379,0.115,0.04282,1.29007,1.92027,1.98438,1.87221,1.94095,1.0793,1.05667,1.1462,1.22181,0.99757,0.93913,1.07496,1.21997,1.08034,1.03208,1.14431,1.22267,0.4358,-0.49735,-0.24945,-0.52022,-0.171701796,-8.132806959,16.68755415,-10.53993595,5.285987363,0.693881733,5.535923341,-1.04869785,-5.892994728,23.39416642,-10.79464477,-1.452282161,2.343078414,-4.409112419]
["Pd-c_159","[cH]1[cH]c(c2c([cH][cH]1)[cH][cH]n2)O[CH3]",2.118628,2.176937,2.220634,1.424527,1.399997,67.4589,0.28849,0.07423,0.07624,0.02582,1.317,1.92828,1.98714,1.90762,1.94811,1.09642,0.96464,1.13241,1.23988,1.0059,0.91832,1.06785,1.22903,1.08729,0.97774,1.16047,1.2221,0.44864,-0.46327,-0.2392,-0.45002,7.087444326,-6.999510094,21.41603967,-4.050991207,10.93383527,8.713597585,10.98161576,-2.4278638,-6.225336574,27.22567973,-4.514674661,8.487646294,10.92908125,-3.540346159]
["Pd-c_160","[CH]1C2C(C([CH][CH][CH]1)[N][CH3])O[CH][CH]2",2.118711,2.180166,2.224023,1.424291,1.399488,67.34927,0.29008,0.07072,0.07941,0.02618,1.30237,1.93097,1.98306,1.92822,1.94755,1.09626,0.96183,1.13951,1.24229,1.00567,0.9125,1.07142,1.23116,1.08779,0.97107,1.15999,1.21847,0.44274,-0.45302,-0.23889,-0.45624,6.810975342,-5.746930481,21.64056149,-4.404460059,11.65204431,9.165421728,11.98442632,-2.046073539,-5.569712244,28.35015632,-4.8401459,8.93734004,11.83715223,-3.583887823]
["Pd-c_161","[cH]1c(c2c([cH][cH]1)[cH][cH][cH]n2)O[CH3]",2.129491,2.179511,2.207256,1.421086,1.402433,67.45036,0.28197,0.07501,0.07773,0.02359,1.37624,1.92927,1.98784,1.84634,1.94837,1.09491,0.98189,1.12936,1.23748,1.00585,0.91782,1.06293,1.22943,1.08882,0.97262,1.15556,1.22594,0.4546,-0.45884,-0.23421,-0.46002,5.174889854,-5.69276068,19.78124183,-6.01135943,10.00595757,7.431233209,10.32993659,-2.144564998,-4.238567123,26.49577202,-6.475509751,7.25257923,10.22958142,-3.419847296]
["Pd-c_162","[CH]1C(C2C([CH][CH]1)[CH][CH][N]2)P[CH3]",2.189603,2.220872,2.222067,1.412718,1.406076,66.66004,0.32264,0.11793,0.17541,0.02182,1.45767,1.90401,1.97012,1.87041,1.9538,1.08751,0.9695,1.15791,1.22409,1.00122,0.91418,1.06747,1.2327,1.08784,0.97006,1.13902,1.23586,0.20761,-0.45039,-0.23384,-0.45525,1.526920083,-2.483637517,17.27945735,-9.664723905,7.453632179,6.580072998,8.279757879,-2.240890293,-2.575279077,21.96227583,-10.03264557,6.164402216,6.357900572,-3.86732907]
["Pd-c_163","[cH]1[cH]c(c2c([cH][cH]1)[cH][cH]n2)P([CH3])[CH3]",2.265131,2.215863,2.163633,1.399012,1.420429,66.6503,0.33012,0.11443,0.1727,0.02442,1.4593,1.94427,1.97388,1.84832,1.95418,1.07946,1.00407,1.15144,1.22505,0.99596,0.92315,1.07106,1.22264,1.08347,1.01305,1.14518,1.23081,0.1782,-0.48888,-0.23103,-0.47742,-5.748248879,-0.447458556,13.30615502,-16.54243117,1.227553887,-2.680145411,1.69957946,-1.122408312,2.224453924,19.3336333,-16.7342547,-3.151135592,-0.798343322,-3.467381806]
["Pd-c_164","[cH]1c(c2c([cH][cH]1)[cH][cH][cH]n2)P([CH3])[CH3]",2.295518,2.224954,2.149804,1.394761,1.424263,66.35143,0.32905,0.10598,0.16964,0.01918,1.56219,1.94585,1.97346,1.75785,1.95515,1.07846,1.01506,1.1496,1.22243,0.99558,0.92727,1.06629,1.22248,1.08519,1.01707,1.13794,1.23337,0.18208,-0.49015,-0.2298,-0.48253,-8.06820355,0.939953504,12.50561541,-18.80393956,0.519854384,-4.106124235,1.140399023,-0.871272535,3.524227937,19.11872995,-19.00596013,-4.478432193,-1.451242377,-3.317883824]
["Pd-c_165","[CH]1C(C2C([CH][CH]1)[CH][CH][N]2)S",2.174387,2.211711,2.210297,1.412599,1.407501,66.97529,0.30887,0.10796,0.14423,0.0195,1.41374,1.87687,1.98632,1.89526,1.95187,1.09141,0.96018,1.15731,1.22877,1.00392,0.90901,1.06905,1.23272,1.08977,0.96857,1.14533,1.23231,0.29308,-0.45303,-0.23294,-0.45464,1.986828437,-3.899880524,15.93112348,-9.141057397,6.321221985,5.574485085,6.583301536,-2.679285722,-5.116973819,20.2845494,-9.51150165,5.80791755,5.569156898,-3.610730191]
["Pd-c_166","[cH]1[cH]c(c2c([cH][cH]1)[cH][cH]n2)S",2.226469,2.179183,2.16565,1.407105,1.416693,67.46386,0.33444,0.11589,0.16464,0.05331,1.36763,1.92983,1.9813,1.87444,1.94936,1.07353,1.05036,1.14909,1.22007,0.99256,0.94248,1.07688,1.21828,1.07656,1.04601,1.14203,1.22364,0.2239,-0.50552,-0.24819,-0.5105,-4.066459328,-4.604881733,15.60653766,-14.30338764,3.208508831,-1.951712977,3.4387799,-0.880779311,-1.714244368,22.29192879,-14.48167578,-4.029360937,-0.043342116,-4.393981898]
["Pd-c_167","[cH]1c(c2c([cH][cH]1)[cH][cH][cH]n2)S",2.264519,2.184362,2.144986,1.401992,1.421783,67.16074,0.33087,0.10832,0.16636,0.06142,1.45265,1.92889,1.98288,1.8021,1.9504,1.07156,1.06284,1.15067,1.21661,0.99186,0.94381,1.07501,1.21855,1.0782,1.04625,1.13568,1.22692,0.21037,-0.50486,-0.24723,-0.51879,-7.498317793,-3.945236946,13.90214519,-17.71601292,1.933772467,-4.770086291,2.428526451,-0.568116179,-0.311326536,21.65656864,-17.87341126,-7.020462653,-1.246768243,-4.271335068]
["Pd-c_168","[cH]1[cH]c(c2c([cH][cH]1)[cH][cH]n2)S[CH3]",2.187146,2.190736,2.189702,1.411329,1.41008,67.17785,0.31146,0.11026,0.13758,0.02806,1.40971,1.93577,1.97796,1.87074,1.95191,1.08648,0.98782,1.15727,1.21669,1.0009,0.91552,1.07148,1.22518,1.08562,0.98579,1.13985,1.24055,0.26429,-0.46803,-0.23145,-0.46525,0.402635516,-3.81930824,16.55679487,-10.575106,4.351681448,3.594879288,5.1000687,-1.689024741,-2.213767429,22.47848124,-10.89553143,3.180772889,3.238447333,-3.538641842]
["Pd-c_169","[cH]1c(c2c([cH][cH]1)[cH][cH][cH]n2)S[CH3]",2.206077,2.195491,2.176988,1.407723,1.412856,67.04569,0.3085,0.10442,0.13892,0.02244,1.48756,1.93621,1.98024,1.80131,1.95181,1.08564,1.00231,1.15194,1.2162,1.00067,0.91335,1.06679,1.22964,1.08738,0.9816,1.13727,1.24158,0.26619,-0.46431,-0.22887,-0.47271,-1.721724287,-2.711552286,15.31587502,-12.65399643,3.481689034,2.535297278,4.626499453,-1.417011706,-0.511326524,21.85799935,-12.9863571,2.082310359,2.584600738,-3.335096423]
["Pd-c_170","[cH]1c(c2c([cH][cH]1)[cH][cH]n2)Cl",2.115779,2.165008,2.230944,1.427385,1.400579,67.75346,0.29882,0.09774,0.11524,0.0485,1.3626,1.9213,1.98959,1.86238,1.94897,1.08749,1.00605,1.13064,1.23462,0.99956,0.94422,1.06946,1.22408,1.07825,1.01635,1.15652,1.21279,0.35475,-0.47989,-0.25535,-0.47616,8.328168393,-7.425413681,24.35723991,-2.136357795,10.58042728,7.894860188,10.31405556,-1.72282243,-5.605233075,30.89020259,-2.446492062,6.24657967,9.354467273,-4.494345847]
["Pd-c_171","[cH]1c(c2c([cH][cH]1)[cH][cH]n2)F",2.091701,2.158472,2.243154,1.433914,1.396909,67.83801,0.28848,0.06975,0.07804,0.041,1.30585,1.90672,1.99019,1.91179,1.94503,1.0942,0.99833,1.12355,1.23954,1.00295,0.94464,1.07338,1.22669,1.08066,1.00849,1.17146,1.20135,0.46486,-0.47777,-0.26562,-0.47254,11.65422051,-9.978034,26.81860333,1.136211022,13.53463392,10.79704374,13.2285609,-2.138576043,-9.293338386,32.47266923,0.762763505,9.292020615,11.89192883,-4.4468333]
["Pd-c_172","[cH]1c(c2c([cH][cH]1)[cH][cH]n2)N([CH3])[CH3]",2.217352,2.1676,2.144236,1.406051,1.420572,67.86059,0.30499,0.0855,0.10602,0.03739,1.29155,1.92672,1.98784,1.89439,1.94388,1.0737,1.0691,1.14857,1.21558,0.9942,0.94127,1.07501,1.21898,1.07953,1.03843,1.13984,1.22754,0.41856,-0.50319,-0.24753,-0.52369,-5.179923112,-4.427354762,14.56482901,-15.47755737,2.584221095,-4.492769542,3.142787198,-0.330721615,-0.190262915,23.34796349,-15.64624774,-6.707306925,-0.562711435,-4.400227505]
["Pd-c_173","[cH]1[cH]c(c2c([cH][cH]1)[cH][cH]n2)O",2.149782,2.161115,2.184159,1.419112,1.40758,68.17845,0.3103,0.0858,0.11277,0.03877,1.23591,1.92112,1.98464,1.92765,1.94168,1.0814,1.04226,1.14329,1.22561,0.99805,0.93953,1.07678,1.21981,1.0786,1.03092,1.15073,1.21876,0.438,-0.49626,-0.25201,-0.50913,3.140653037,-8.3898338,19.37603164,-7.229624286,6.828524287,3.521471913,6.744814453,-1.380264093,-7.109891613,25.16396614,-7.5139886,1.548689032,3.81005435,-4.51948327]
["Pd-c_174","[cH]1c(c2c([cH][cH]1)[cH][cH]n2)O[CH3]",2.101298,2.159478,2.237989,1.429928,1.39994,67.90347,0.291,0.07769,0.0947,0.04722,1.28274,1.91668,1.98914,1.90584,1.94486,1.08801,1.01451,1.13319,1.23268,0.99957,0.94215,1.07286,1.22318,1.07689,1.03896,1.1559,1.21265,0.45136,-0.50039,-0.25566,-0.48563,9.634875764,-8.123694259,25.4651929,-0.800939959,10.60854036,7.545517213,10.27288903,-1.661473287,-6.646597215,31.7147545,-1.142594053,5.740558744,9.018456376,-4.540231888]
["Pd-c_175","c12c(c([cH][cH][cH]1)[N][CH3])O[CH][CH]2",2.097828,2.155535,2.258888,1.433165,1.398805,67.65393,0.30223,0.07033,0.0933,0.05884,1.31577,1.90177,1.96984,1.92543,1.93826,1.08799,1.04145,1.12003,1.23185,0.99762,0.94814,1.08143,1.22188,1.07527,1.04416,1.17294,1.18493,0.42541,-0.49347,-0.26698,-0.49851,10.79748927,-6.903941576,27.80647224,0.468026451,12.43301439,9.251492882,12.68934093,-1.14505452,-4.049544796,36.0780612,0.150947531,7.188138345,10.18352595,-4.663553291]
["Pd-c_176","[cH]1c(c2c([cH][cH]1)[cH][cH]n2)P([CH3])[CH3]",2.181301,2.200222,2.249318,1.418886,1.402812,67.06188,0.34692,0.11661,0.18236,0.0369,1.43079,1.93992,1.97624,1.84689,1.95129,1.07418,1.07424,1.13953,1.22071,0.98974,0.94623,1.07575,1.21597,1.07162,1.04504,1.14962,1.22239,0.17058,-0.5067,-0.2457,-0.52511,4.844320724,0.149999991,25.08458675,-5.370274506,10.19932791,7.87867043,10.97875808,-0.155164398,3.266716658,31.71402909,-5.652352801,5.882608183,6.886489268,-4.908371297]
["Pd-c_177","[cH]1[cH]c(c2c([cH][cH]1)[cH][cH]n2)S",2.227039,2.179219,2.165165,1.407031,1.416765,67.46094,0.33443,0.11587,0.16466,0.05331,1.36752,1.92982,1.9813,1.87464,1.94935,1.07351,1.05028,1.14915,1.22004,0.99255,0.94248,1.07691,1.21828,1.07657,1.046,1.142,1.2237,0.22383,-0.50554,-0.24822,-0.51041,-4.067086838,-4.604260498,15.60653138,-14.30339391,3.208502556,-1.951110568,3.438773625,-0.880785586,-1.714244368,22.29192252,-14.48168206,-4.029367212,-0.043348391,-4.393969347]
["Pd-c_178","[cH]1c(c2c([cH][cH]1)[cH][cH]n2)S[CH3]",2.166132,2.173581,2.209157,1.416829,1.408356,67.63251,0.32316,0.11113,0.1476,0.04288,1.382,1.92528,1.98023,1.86687,1.94893,1.07906,1.03066,1.15834,1.20931,0.99465,0.939,1.07608,1.2197,1.07544,1.04735,1.13322,1.23194,0.26865,-0.50431,-0.24755,-0.49501,2.700721464,-5.049390992,20.16381021,-7.641051218,6.199805075,3.179022136,6.247627612,-1.173926883,-2.516817108,26.57135874,-7.852176957,1.403557892,3.172684285,-4.504944491]
["Pd-c_179","c12c(c([cH][cH][cH]1)N([CH3])[CH3])O[CH][CH]2",2.13577,2.181096,2.205981,1.420174,1.403639,67.39167,0.25589,0.06386,0.07101,0.016,1.34402,1.94102,1.98814,1.89915,1.95098,1.09522,0.96586,1.14815,1.23517,1.00654,0.91578,1.06882,1.22823,1.09045,0.96404,1.14566,1.22751,0.46938,-0.44416,-0.23791,-0.46117,4.04934462,-5.982332699,18.7361804,-7.22171264,9.63403239,7.364685146,9.808337726,-2.024098139,-5.252994142,25.8287176,-7.691146596,7.138929011,10.03629705,-3.350363741]
["Pd-c_180","[CH]1[CH]C(C2C([CH][CH]1)[CH][CH]O2)O",2.192547,2.168012,2.12171,1.405221,1.420925,67.69304,0.26266,0.06636,0.06809,0.02328,1.30163,1.92947,1.98574,1.93693,1.94929,1.09427,0.95552,1.15627,1.22743,1.01167,0.9151,1.07,1.23129,1.10249,0.92387,1.14112,1.2379,0.47784,-0.42246,-0.24626,-0.44887,-5.048878316,-12.8771233,6.217541018,-16.24909848,1.451117503,-2.49672863,1.040886605,-3.578335614,-15.53508999,9.021641616,-16.6680273,-2.597957916,0.985400916,-2.669674151]
["Pd-c_181","[CH]1[CH]c2c(c([cH][cH][cH]2)O)O1",2.220153,2.15422,2.099696,1.403037,1.4272,68.10148,0.26992,0.06929,0.09412,0.0479,1.26198,1.92092,1.98738,1.92335,1.94299,1.08126,1.02535,1.15507,1.21542,1.00344,0.93775,1.07575,1.22534,1.09181,0.99517,1.13786,1.23049,0.48,-0.47358,-0.26018,-0.49279,-8.443918887,-13.40059277,7.092705369,-18.81685246,0.890058929,-8.910264239,0.069270829,-2.233670163,-13.79278212,10.6466321,-19.03276736,-10.87699918,-1.856191523,-3.977583204]
["Pd-c_182","[CH]1[CH]c2c(c([cH][cH][cH]2)Cl)O1",2.154759,2.17646,2.177255,1.414123,1.410505,67.23674,0.24343,0.0741,0.08004,0.02373,1.40632,1.93739,1.9898,1.88593,1.95804,1.10227,0.904,1.15467,1.23502,1.01324,0.91314,1.06463,1.23529,1.10023,0.93179,1.13608,1.23472,0.40288,-0.41905,-0.24495,-0.41245,1.458339515,-11.6577741,11.56264359,-10.06291351,5.840436373,3.135083886,5.51327776,-4.550256988,-14.75785548,14.99598925,-10.60967553,3.887355424,6.997608739,-2.727108259]
["Pd-c_183","[CH]1[CH]c2c(c([cH][cH][cH]2)F)O1",2.161022,2.167563,2.150167,1.410702,1.416184,67.47407,0.22054,0.05187,0.04995,0.01626,1.35572,1.93003,1.99018,1.92498,1.95694,1.10561,0.89867,1.15915,1.22872,1.01733,0.91178,1.06623,1.23608,1.10692,0.9149,1.13617,1.24168,0.5068,-0.41557,-0.24997,-0.40829,-0.938081014,-15.85252911,6.349555944,-12.54830994,2.780556423,-0.64289278,2.793536468,-5.548950448,-20.05916099,8.850684047,-13.12339587,0.308500231,4.196665771,-2.236736805]
["Pd-c_184","[CH]1[CH]c2c(c([cH][cH][cH]2)O[CH3])O1",2.153262,2.167784,2.157196,1.413618,1.412438,67.56613,0.23631,0.05855,0.06136,0.02208,1.33461,1.93154,1.98975,1.9135,1.9525,1.10009,0.93063,1.15031,1.23684,1.01302,0.90999,1.06614,1.23508,1.10022,0.93759,1.14111,1.23104,0.50257,-0.4262,-0.24275,-0.43395,0.12662587,-11.606622,11.36698032,-11.28024777,4.655387503,1.679150244,4.82021932,-3.479025254,-13.16121088,15.14556191,-11.79121536,2.067596504,5.695737587,-2.625218205]
["Pd-c_185","[CH]1[CH]C(C2C([CH][CH]1)[CH][CH]O2)P[CH3]",2.364153,2.221511,2.098709,1.386435,1.435988,65.69814,0.31545,0.08366,0.12196,0.03859,1.45893,1.94408,1.97415,1.91609,1.94355,1.08172,0.96806,1.15813,1.21481,1.00117,0.92401,1.0756,1.23685,1.09623,0.97818,1.14352,1.21918,0.20694,-0.45429,-0.25594,-0.43861,-14.13847801,-6.547150685,3.383257816,-24.84243064,-0.678300659,-10.63111754,-1.981494602,-2.705415238,-17.76448179,2.729160217,-25.04845472,-10.96375432,-2.407580167,-2.344810342]
["Pd-c_186","c12c(c([cH][cH][cH]1)P([CH3])[CH3])O[CH][CH]2",2.33308,2.226679,2.108221,1.387535,1.434004,66.09578,0.30435,0.08408,0.12816,0.01533,1.4651,1.95161,1.98062,1.86842,1.9581,1.08309,0.96662,1.15986,1.21599,1.00152,0.92718,1.07203,1.22594,1.09563,0.96778,1.1414,1.24134,0.24722,-0.46266,-0.24483,-0.44181,-12.0998549,-3.966817015,5.236357597,-23.01605651,-0.68430593,-9.255377169,-1.888566646,-2.352578916,-4.905201744,6.173355529,-23.16040263,-9.303400509,-2.399466463,-2.222458442]
["Pd-c_187","[CH]1[CH]C(C2C([CH][CH]1)[CH][CH]O2)S",2.27682,2.195836,2.111541,1.39481,1.428543,66.71383,0.29605,0.09165,0.11376,0.03654,1.39602,1.94161,1.98111,1.91015,1.95649,1.0863,0.96578,1.16071,1.21927,1.00535,0.91957,1.07259,1.22996,1.09889,0.93499,1.14119,1.24294,0.27628,-0.43534,-0.24573,-0.44797,-10.33473202,-8.392877224,4.996724078,-21.24370471,-0.366867446,-6.278551305,-0.969753954,-2.763108508,-10.18119287,6.962361502,-21.52870093,-6.595600732,-1.536113104,-2.435410236]
["Pd-c_188","[CH]1[CH]c2c(c([cH][cH][cH]2)S)O1",2.094887,2.180653,2.301663,1.433935,1.393724,67.02966,0.30053,0.0903,0.13618,0.06311,1.3969,1.93499,1.98602,1.87637,1.95268,1.0886,1.00625,1.13386,1.23414,0.99755,0.94305,1.07749,1.22355,1.07432,1.02687,1.1581,1.2111,0.26003,-0.48672,-0.2596,-0.48067,14.01515975,-5.040932157,30.5751361,3.561765585,15.251367,13.07762843,14.71637707,-1.789382415,-5.057962779,36.89150743,3.249974692,11.32020133,13.77194252,-4.860893263]
["Pd-c_189","[CH]1[CH]c2c(c([cH][cH][cH]2)S[CH3])O1",2.131398,2.190842,2.236647,1.423028,1.400059,66.98316,0.27494,0.08323,0.10684,0.019,1.43074,1.93047,1.98265,1.88845,1.95581,1.09839,0.94067,1.13126,1.25198,1.00744,0.9078,1.07355,1.23371,1.09083,0.95708,1.1688,1.20288,0.32776,-0.43578,-0.24102,-0.43894,6.544126087,-6.970167727,20.3002246,-4.772659082,11.54270759,10.06646522,11.92460391,-2.901424262,-8.297928686,24.9779477,-5.274209,10.28903674,12.51727455,-3.425181759]
["Pd-c_190","[CH]1[CH]N(CN1c1[cH][cH][cH][cH]n1)[CH3]",2.151759,2.213191,2.260685,1.423293,1.395817,66.81091,0.34842,0.09772,0.14484,0.02076,1.89071,1.95486,1.94188,1.36151,1.94859,1.08517,1.0702,1.0973,1.23793,0.99601,0.96739,1.02085,1.2237,1.07887,1.06425,1.10682,1.21905,0.29371,-0.48545,-0.22598,-0.50691,7.331450334,2.411893671,27.39502523,-3.477323447,14.89670462,13.29186474,15.45384314,0.459410111,6.866535078,35.3559321,-3.845951687,12.6815391,14.68055441,-4.200961704]
["Pd-c_191","C12[CH]N(CN1c1c([cH][cH][cH]n1)[CH][CH]2)[CH3]",2.144822,2.209758,2.260044,1.423962,1.396121,66.89581,0.34255,0.09466,0.1453,0.02191,1.40784,1.93012,1.97006,1.84773,1.94902,1.0859,1.01777,1.13851,1.23674,0.99723,0.92066,1.07003,1.22403,1.07951,1.00848,1.15477,1.21967,0.294,-0.47891,-0.22996,-0.49534,7.418410042,0.877930416,26.5006277,-3.430387582,16.40165495,12.6314638,14.61623275,-0.082406496,5.107047238,33.79102319,-3.732347276,12.05896886,13.87494264,-4.209595614]
["Pd-c_192","[CH]1[CH]N(CN1c1[cH][cH][cH]n1)[CH3]",2.1856,2.194361,2.235634,1.419703,1.401594,67.23238,0.3669,0.10625,0.16294,0.03724,1.27639,1.92428,1.976,1.9338,1.94499,1.07372,1.09756,1.14032,1.22353,0.98858,0.94095,1.08045,1.21543,1.07015,1.05609,1.15304,1.21751,0.27232,-0.51423,-0.24323,-0.55165,5.706638691,1.523102312,27.12661661,-4.502737538,10.75002881,9.506311515,12.37815245,1.700857697,6.701087674,35.35999021,-4.714282454,6.908250687,7.349923601,-4.243104648]
["Pd-c_193","C12[CH][CH]C3C(N2CN([CH]1)[CH3])[N][CH][CH]3",2.157626,2.186244,2.23606,1.422385,1.401021,67.47118,0.35179,0.10409,0.15925,0.03905,1.28258,1.92668,1.97852,1.93583,1.94686,1.07629,1.06448,1.14058,1.22447,0.99171,0.9433,1.0788,1.21735,1.07198,1.03596,1.1534,1.21722,0.27664,-0.49569,-0.24899,-0.52238,6.360780215,-1.000501317,26.13856698,-3.872880651,10.56843933,8.518216699,11.61495847,0.43472826,3.160061294,32.87395497,-4.120871348,6.446354382,7.23866043,-4.903945469]
["Pd-c_194","c1([cH][cH][cH]n1)c1[cH][cH][cH][cH]n1",2.159661,2.171251,2.2022370000000002,1.416223,1.408639,67.88924,0.32088,0.08921,0.12206,0.03377,1.50472,1.9291,1.97772,1.66886,1.94322,1.07792,1.06086,1.13074,1.22471,0.99429,0.94919,1.06427,1.21816,1.07505,1.0679,1.14517,1.21963,0.40818,-0.52431,-0.24368,-0.5114,2.598780582,-5.136901654,19.81458646,-7.679938013,5.936303586,2.230966223,5.978589602,-1.079293355,-2.83289515,26.31845652,-7.944660636,0.32523153,2.73170979,-4.571844587]
["Pd-c_195","[CH]1[CH][CH]C(O1)c1[cH][cH][cH][cH]n1",2.127595,2.180762,2.208994,1.421624,1.401859,67.41731,0.27666,0.07268,0.0735,0.01859,1.43896,1.92904,1.98922,1.79475,1.94947,1.09678,0.97997,1.12038,1.24124,1.00724,0.92217,1.05823,1.23035,1.09062,0.96043,1.15704,1.22299,0.45817,-0.44701,-0.23616,-0.45469,5.246575342,-6.93555804,19.32724086,-5.970568769,10.36910388,7.970088596,10.70573978,-2.309492197,-6.626088933,25.40543073,-6.491049409,8.054159249,10.80144886,-3.292253178]
["Pd-c_196","[cH]1c2c(c3c([cH][cH]1)[cH][cH]n3)O[CH][CH]2",2.115782,2.177844,2.224487,1.426075,1.398936,67.39455,0.27546,0.06627,0.07262,0.02126,1.30194,1.92976,1.98662,1.94136,1.94999,1.09963,0.94439,1.13602,1.24298,1.00797,0.91795,1.07058,1.23058,1.08944,0.95978,1.16387,1.21878,0.45698,-0.44746,-0.24521,-0.4396,7.541166686,-8.633377961,21.09721,-3.683477425,11.63623733,9.450943798,11.63396198,-2.799987271,-8.662683933,26.20433191,-4.13181575,9.491731948,11.81034814,-3.5469858419999998]
["Pd-c_197","[CH]1[CH][CH]C(O1)c1[cH][cH][cH]n1",2.101667,2.164924,2.241578,1.42949,1.398688,67.85648,0.29445,0.07261,0.09694,0.03706,1.26538,1.92414,1.98529,1.92229,1.94479,1.08823,1.01348,1.13546,1.2343,0.99968,0.9367,1.07646,1.22273,1.07725,1.03147,1.15885,1.21266,0.45772,-0.49623,-0.25335,-0.4886,9.944503003,-7.528409408,25.53752911,-0.515906091,11.17073724,8.41963927,10.81817953,-1.640532023,-5.89860404,32.1662448,-0.850170001,6.757084783,9.937376372,-4.567013387]
["Ni-s_001","[CH]1[CH]N(CN1[CH3])N1[CH][CH]N(C1)[CH3]",2.060763,2.062083,2.06079,1.403905,1.403896,72.02107,0.36251,0.21379,0.1469,0.03705,1.24015,1.96969,1.91794,1.95203,1.96056,1.06856,1.15571,1.06132,1.21949,0.98405,1.07583,0.93035,1.21905,1.06856,1.15573,1.0613,1.21946,0.1977,-0.5213,-0.22765,-0.52132,0,14.6759215,27.1344881,-10.27813375,15.85720531,12.2265385,13.79245017,1.303876674,22.28531798,38.16815017,-10.54767252,11.26789963,13.53914886,-4.064439373]
["Ni-s_002","[CH]1C2N(CN1[CH3])N1C([CH]N(C1)[CH3])[CH][CH]2",2.059284,2.059337,2.059317,1.403858,1.403848,71.94158,0.35776,0.14588,0.21047,0.03976,1.21684,1.92937,1.97146,1.95579,1.96003,1.06944,1.04734,1.15323,1.2199,0.98523,0.93565,1.07531,1.21962,1.06943,1.04733,1.15324,1.21988,0.21112,-0.5058,-0.23412,-0.50581,0,10.96393881,24.47413937,-10.58315633,12.53726827,11.35726647,12.90939174,0.440074646,16.96846716,33.40321385,-10.79153294,11.08051573,12.62877931,-4.1534661]
["Ni-s_003","[CH]([CH]Cl)Cl",2.033395,2.038498,2.033412,1.407279,1.407272,72.08847,0.29141,0.14688,0.15478,0.05289,1.24332,1.95769,1.9842,1.94913,1.96398,1.09184,0.95455,1.15224,1.22852,1.00463,0.90837,1.06961,1.22838,1.09184,0.95454,1.15225,1.2285,0.25116,-0.44234,-0.22915,-0.44236,0,-7.988553706,7.389507559,-11.56606979,9.651681109,8.155898072,9.887066385,-3.093680776,-12.14338527,7.543755792,-12.08326981,9.92784826,11.83287449,-2.435855768]
["Ni-s_004","[cH]1c(c([cH][cH][cH]1)Cl)Cl",2.032103,2.036692,2.032097,1.407315,1.407317,72.17877,0.29131,0.14937,0.15814,0.0556,1.23593,1.95695,1.98571,1.94851,1.96375,1.09011,0.96115,1.15207,1.22797,1.00342,0.91078,1.07005,1.22774,1.09011,0.96115,1.15206,1.22797,0.24982,-0.4465,-0.23007,-0.4465,0,-7.234807519,8.46418746,-11.44199224,9.824026731,8.213509766,10.02097074,-2.922458397,-10.39512358,9.448731825,-11.9240015,9.699748375,11.64245658,-2.668655703]
["Ni-s_005","[CH]([CH]F)F",2.009675,2.023444,2.009672,1.409386,1.409387,72.85541,0.24491,0.07524,0.07754,0.02904,1.18495,1.95114,1.98309,1.95246,1.95658,1.10117,0.96148,1.14759,1.22957,1.01385,0.90383,1.06925,1.22809,1.10117,0.96148,1.14759,1.22957,0.54442,-0.45484,-0.23322,-0.45484,0,-17.08673585,1.292405791,-11.67501431,7.634454833,5.310873782,7.635252398,-3.668467386,-19.87160955,2.059355415,-12.26948654,7.416444681,10.02831261,-2.104773334]
["Ni-s_006","[cH]1c(c([cH][cH][cH]1)F)F",2.009295,2.023173,2.009314,1.409296,1.409285,72.90233,0.24386,0.07589,0.08167,0.03114,1.16999,1.95014,1.98682,1.95474,1.9555,1.09946,0.96807,1.14773,1.22895,1.01266,0.90424,1.0697,1.22934,1.09946,0.96806,1.14775,1.22892,0.54918,-0.45921,-0.23402,-0.45924,0,-14.89230515,2.39159937,-11.53130762,7.844980673,5.413354322,7.823593249,-3.434157662,-18.28539667,3.552693046,-12.08142807,7.241106464,9.899325421,-2.290867072]
["Ni-s_007","[N]([CH][CH][N][CH3])[CH3]",2.039117,2.059273,2.039107,1.405008,1.405012,72.26542,0.30035,0.10418,0.13171,0.02664,1.1611,1.90951,1.9836,1.96305,1.95528,1.08065,1.02808,1.15462,1.22238,0.99559,0.91478,1.07331,1.21997,1.08065,1.02808,1.15462,1.22238,0.46071,-0.50187,-0.22207,-0.50187,0,4.297880623,17.5482726,-11.06111124,12.03680897,10.69456759,12.67233478,-0.746011498,7.44992987,26.28203459,-11.37938306,11.25267436,13.14118829,-3.38964273]
["Ni-s_008","[cH]1[cH][cH][cH]c(n1)c1[cH][cH][cH][cH]n1",2.042351,2.053369,2.042408,1.404342,1.404324,72.17176,0.29583,0.13654,0.10463,0.0332,1.13034,1.9802,1.93641,1.96145,1.95445,1.07702,1.15146,1.04707,1.2235,0.99199,1.07366,0.91539,1.21976,1.07702,1.15152,1.04704,1.22343,0.46195,-0.51489,-0.21921,-0.51493,0,6.166826287,20.62403608,-10.90830816,12.55390482,10.40930845,13.23774263,-0.422528838,10.98213032,30.0989539,-11.18098197,10.35898152,13.11551309,-3.62387025]
["Ni-s_009","[cH]1[cH]c2c(c3c([cH][cH]2)[cH][cH][cH]n3)n[cH]1",2.039251,2.04954,2.039262,1.404972,1.404969,72.32356,0.29366,0.1036,0.13637,0.03267,1.13276,1.9371,1.97997,1.96157,1.95441,1.07735,1.04306,1.15109,1.22301,0.99286,0.91757,1.07352,1.22001,1.07735,1.04305,1.15109,1.22301,0.46292,-0.5104,-0.22235,-0.51041,0,5.09100871,19.57010856,-10.91127503,12.11576918,10.12285892,12.79578482,-0.566788995,9.881394322,29.27086095,-11.16315754,10.01653425,12.63035875,-3.657516709]
["Ni-s_010","[CH]1C(C([CH][CH][CH]1)[N][CH3])[N][CH3]",2.044752,2.064875,2.044766,1.404245,1.404243,72.0743,0.30214,0.10516,0.13415,0.02954,1.1559,1.88356,1.989,1.96755,1.9532,1.07864,1.0386,1.15581,1.22166,0.99304,0.90712,1.07429,1.22825,1.07864,1.03859,1.15583,1.22165,0.47555,-0.51084,-0.22099,-0.51085,0,7.792185119,20.6808728,-10.88868969,13.38307959,11.76761596,13.99577722,-0.203788265,12.22552946,30.90398773,-11.17311801,12.08216727,14.25415948,-3.644606945]
["Ni-s_011","C12C(C3C([CH][CH]1)[CH][CH][N]3)[N][CH][CH]2",2.031114,2.052101,2.031128,1.405892,1.405889,72.49662,0.27253,0.09977,0.13311,0.02664,1.16401,1.89256,1.99091,1.96805,1.95566,1.08296,1.00074,1.15277,1.22184,0.99869,0.92049,1.07312,1.22652,1.08296,1.00074,1.15277,1.22184,0.49349,-0.47432,-0.23707,-0.47432,0,-1.944246236,10.45265809,-10.97065316,11.09975393,9.052775525,11.40028228,-1.948317521,-1.164739509,10.40491148,-11.32544794,9.649717003,11.85756199,-3.517861848]
["Ni-s_012","[cH]1c2c(c3c([cH][cH]1)[cH][cH]n3)n[cH][cH]2",2.034931,2.024664,2.034903,1.407256,1.407268,73.00074,0.29832,0.10758,0.15091,0.05043,1.101,1.9396,1.98461,1.9572,1.95283,1.06853,1.07669,1.14678,1.21491,0.98797,0.95313,1.0788,1.21433,1.06853,1.07671,1.14677,1.21492,0.45126,-0.52328,-0.25227,-0.52325,0,1.598970154,18.55828383,-10.24606799,10.60782876,8.018462087,10.5838309,-0.71077995,4.868889623,26.49898111,-10.50071469,6.457666504,9.104183654,-4.556305557]
["Ni-s_013","[CH]1[CH]C(C([CH][CH][CH]1)[N][CH3])[N][CH3]",2.058913,2.040459,2.058965,1.404233,1.404229,71.99863,0.31269,0.11248,0.14985,0.0771,1.08504,1.93879,1.97737,1.95919,1.9513,1.06463,1.11019,1.14592,1.21444,0.98174,0.94632,1.08093,1.21532,1.06463,1.11017,1.14588,1.21445,0.43003,-0.55128,-0.24249,-0.55134,0,7.756752767,25.85233268,-10.19215986,14.09691049,9.266394989,14.59355266,0.331569381,14.6492197,37.29926468,-10.37542981,7.160025897,12.60036629,-4.618558941]
["Ni-s_014","[CH]([CH]N([CH3])[CH3])N([CH3])[CH3]",2.048262,2.052322,2.04827,1.405028,1.405026,71.97669,0.27249,0.1221,0.1011,0.02989,1.13188,1.98906,1.95869,1.96156,1.95196,1.07512,1.15349,1.05413,1.22052,0.98981,1.07482,0.92039,1.21915,1.07512,1.15349,1.05412,1.22051,0.47625,-0.51993,-0.22285,-0.51993,0,8.114077668,22.52191937,-10.92104913,13.94886269,11.02538019,12.74625483,0.271639039,13.49891229,31.18051758,-11.13506016,10.80471379,12.43991323,-3.544812775]
["Ni-s_015","[cH]1c(c([cH][cH][cH]1)N([CH3])[CH3])N([CH3])[CH3]",2.05511,2.056807,2.055106,1.404197,1.4042,71.61726,0.26851,0.1014,0.1224,0.03027,1.12508,1.95805,1.98859,1.96225,1.95257,1.07391,1.06098,1.15398,1.22,0.98796,0.9204,1.07555,1.21915,1.07391,1.06098,1.15397,1.22001,0.48577,-0.52549,-0.22177,-0.52549,0,10.39906246,24.99390528,-10.88482988,14.89519044,11.92914645,13.63345169,0.553192736,21.37243651,35.75536229,-11.05323724,11.72677008,13.2080865,-3.729725539]
["Ni-s_016","[CH]([CH]O)O",2.023559,2.052753,2.023486,1.4067,1.406723,72.52476,0.27202,0.09535,0.10357,0.02568,1.18773,1.88036,1.98548,1.96476,1.95467,1.09482,0.96843,1.15248,1.22587,1.00835,0.90518,1.0714,1.22742,1.09482,0.96846,1.15245,1.2259,0.52743,-0.45732,-0.23077,-0.45727,0,-8.396962941,5.322255558,-11.51446462,9.856708079,8.627623695,10.20808168,-3.306182645,-10.8333044,7.602392837,-12.03416088,10.51378259,12.15286945,-2.531161987]
["Ni-s_017","[CH]1C(C([CH][CH][CH]1)O)O",2.024606,2.052027,2.024638,1.406491,1.406465,72.60408,0.27314,0.09712,0.11127,0.02925,1.16651,1.86721,1.9895,1.96694,1.95414,1.09112,0.98378,1.15249,1.22434,1.00569,0.90853,1.07281,1.22844,1.09112,0.98372,1.15253,1.22427,0.54077,-0.46735,-0.23371,-0.46745,0,-6.48298214,7.295035929,-11.25069142,10.16756085,8.716912093,10.39329,-2.837475346,-8.223646562,10.91407184,-11.70311421,9.985988317,11.68942069,-2.934893763]
["Ni-s_018","[CH]1[CH]C(C([CH][CH][CH]1)O)O",2.031268,2.020134,2.031249,1.407713,1.407732,73.0131,0.29048,0.10273,0.13389,0.07069,1.06404,1.94138,1.97784,1.95857,1.94857,1.07341,1.07307,1.1459,1.21441,0.99328,0.94975,1.08052,1.21617,1.07341,1.07313,1.14587,1.21443,0.50303,-0.52305,-0.25765,-0.52299,0,-4.933951742,13.09005564,-10.29027356,9.504390707,5.902074798,9.192667584,-1.383834625,-4.920986131,18.69160523,-10.56605542,4.410680566,7.897872236,-4.439904962]
["Ni-s_019","[CH]([CH]O[CH3])O[CH3]",2.02541,2.030634,2.025409,1.407103,1.407104,72.47399,0.25833,0.08572,0.10223,0.039,1.1262,1.95156,1.98178,1.95573,1.95487,1.08762,1.01087,1.15054,1.22549,1.00201,0.9099,1.07057,1.22443,1.08762,1.01087,1.15054,1.22549,0.54141,-0.48976,-0.22514,-0.48976,0,-3.649505289,12.6458457,-11.20488445,9.700186377,7.024322467,10.38597951,-1.54980851,-1.974692394,14.15070002,-11.56506578,7.234368262,11.01589914,-2.982499182]
["Ni-s_020","C1([CH][CH][CH]O1)C1[CH][CH][CH]O1",2.021912,2.032111,2.021913,1.407409,1.40741,72.58658,0.2507,0.08142,0.09882,0.0342,1.13284,1.95088,1.98742,1.95652,1.95457,1.0898,0.99718,1.14906,1.22742,1.00426,0.90843,1.07023,1.22634,1.0898,0.99718,1.14907,1.22742,0.54951,-0.47878,-0.22744,-0.47878,0,-5.513819301,10.17562309,-11.34740138,9.39383223,7.079040084,9.847082076,-1.9035679,-4.603355629,13.77417081,-11.73708321,8.036573281,10.85762292,-2.851173889]
["Ni-s_021","[CH]1[CH]c2c(c3c([cH][cH]2)[CH][CH]O3)O1",2.018955,2.029533,2.019098,1.408165,1.408112,72.58778,0.22471,0.07141,0.09345,0.03082,1.15639,1.94999,1.98702,1.96183,1.95724,1.09316,0.97844,1.14827,1.22655,1.00763,0.91264,1.07042,1.22849,1.09314,0.9784,1.14834,1.22645,0.5656,-0.46166,-0.2374,-0.46175,0,-10.56879576,1.898365842,-11.3250501,9.039297238,5.809920562,9.09732497,-2.796092944,-11.73773205,2.434671656,-11.79717357,7.058647264,10.54384471,-2.825260236]
["Ni-s_022","[cH]1c(c([cH][cH][cH]1)O[CH3])O[CH3]",2.026596,2.032598,2.026596,1.406592,1.406593,72.38863,0.25835,0.08658,0.10309,0.04438,1.10343,1.94697,1.99589,1.96463,1.94883,1.08677,1.01643,1.15103,1.22431,1.00049,0.89821,1.07082,1.236,1.08677,1.01643,1.15103,1.22431,0.54468,-0.49351,-0.2236,-0.49351,0,-1.978552835,13.5814537,-11.12204121,10.87967739,7.786477288,10.87883465,-1.184330371,-2.731488907,16.24874206,-11.53493588,8.340544772,11.48153039,-3.097608361]
["Ni-s_023","[CH]1C(C([CH]1)P[CH3])P[CH3]",2.065712,2.057938,2.06571,1.405539,1.405539,71.5253,0.36037,0.20851,0.28481,0.06809,1.33309,1.9444,1.96093,1.93841,1.97149,1.07546,0.98594,1.15759,1.22313,0.98968,0.93211,1.07272,1.22424,1.07546,0.98594,1.15759,1.22313,-0.07198,-0.45797,-0.2368,-0.45796,0,4.426198261,19.05425957,-11.01553644,11.29543728,10.2516497,11.51512853,-1.524924601,4.237041646,24.48185712,-11.26542348,10.78045865,12.00104717,-3.5846697]
["Ni-s_024","[CH]([CH]P([CH3])[CH3])P([CH3])[CH3]",2.067815,2.06017,2.067818,1.406413,1.406411,71.94859,0.37094,0.26577,0.19819,0.031,1.37355,1.97901,1.9456,1.93142,1.96989,1.07104,1.15969,1.03318,1.22129,0.98499,1.07389,0.93326,1.21795,1.07104,1.1597,1.03318,1.22129,-0.06981,-0.50175,-0.2281,-0.50175,0,8.942061426,22.3568196,-10.93098575,12.87024893,6.23650186,12.87024893,-0.167068262,11.77470432,29.89792103,-11.12204372,11.64683033,11.64683033,-3.918611697]
["Ni-s_025","[cH]1c(c([cH][cH][cH]1)P([CH3])[CH3])P([CH3])[CH3]",2.068009,2.060019,2.067953,1.406471,1.406489,71.98109,0.36763,0.19834,0.26377,0.0311,1.37428,1.94358,1.9801,1.93258,1.96976,1.07001,1.03945,1.15937,1.22124,0.9842,0.93296,1.07415,1.21838,1.07002,1.03947,1.15934,1.22127,-0.06546,-0.50669,-0.22775,-0.50666,0,9.451078712,22.74160874,-10.99224955,12.89634707,8.144847621,12.89634707,0.079317264,12.8668792,31.20091417,-11.08504573,11.72935417,11.72935417,-3.913905372]
["Ni-s_026","[CH]([CH]S)S",2.05673,2.08262,2.056745,1.405648,1.405642,71.61702,0.36278,0.18934,0.22668,0.04583,1.33921,1.81393,1.98784,1.96259,1.96497,1.08715,0.96504,1.16186,1.22442,0.99828,0.90228,1.07045,1.23613,1.08715,0.96503,1.16188,1.2244,0.10043,-0.45503,-0.22497,-0.45505,0,0.444044901,12.76112494,-11.48700981,14.55638085,11.3563936,12.83412317,-2.664401185,-4.069458826,17.67316654,-11.91667218,13.79555007,15.10828844,-2.75411629]
["Ni-s_027","C1(C([CH][CH][CH][CH]1)S)S",2.057378,2.078361,2.057378,1.405853,1.405853,71.73298,0.35917,0.18791,0.23093,0.05396,1.34688,1.79644,1.98661,1.96635,1.96169,1.0846,0.97795,1.16124,1.22141,0.99634,0.90232,1.07163,1.23973,1.0846,0.97795,1.16124,1.22141,0.10315,-0.46195,-0.22772,-0.46195,0,1.246322711,13.83022,-11.33118025,14.6601961,11.57385719,14.65958742,-2.330754118,-2.782278938,18.98156882,-11.70312425,14.88734217,14.88734217,-3.087060545]
["Ni-s_028","[CH]1[CH]C(C([CH][CH][CH]1)S)S",2.055876,2.031619,2.055877,1.407659,1.407655,72.34388,0.35527,0.19871,0.24301,0.11251,1.25661,1.94788,1.96535,1.94368,1.96493,1.06618,1.06234,1.14971,1.21713,0.98389,0.95484,1.07933,1.2142,1.06618,1.06232,1.14972,1.21713,0.00107,-0.5123,-0.24994,-0.51231,0,2.742074373,19.68047063,-10.29236882,10.59810424,8.956519256,10.54913964,-1.012474835,4.161571019,26.87282082,-10.52776037,7.400181504,9.149597808,-4.549987159]
["Ni-s_029","[CH]([CH]S[CH3])S[CH3]",2.051847,2.051101,2.051861,1.405947,1.405943,71.89089,0.33766,0.17073,0.21081,0.04451,1.29788,1.95968,1.96061,1.93917,1.96642,1.07969,1.00584,1.15877,1.21697,0.99357,0.93313,1.07109,1.20799,1.07968,1.00583,1.15879,1.21695,0.10652,-0.4769,-0.22395,-0.47691,0,3.272044218,17.77708847,-11.35729094,15.59755171,9.962449162,11.31012101,-1.836935123,4.332103136,17.3003001,-11.6934355,11.02115893,12.21309535,-3.411414189]
["Ni-s_030","c1(c([cH][cH][cH][cH]1)S[CH3])S[CH3]",2.053561,2.056233,2.053561,1.405769,1.405768,71.95803,0.33887,0.17806,0.21223,0.03811,1.27764,1.9567,1.97937,1.94663,1.9647,1.07797,1.00573,1.15425,1.22354,0.99138,0.93619,1.0748,1.21289,1.07797,1.00573,1.15425,1.22354,0.1016,-0.47787,-0.23351,-0.47787,0,3.50497593,17.7210079,-10.75570965,14.10850813,10.96120663,12.16198466,-0.736295134,3.923882781,24.45375722,-11.17319206,11.17931028,12.51153283,-3.292902651]
["Ni-t_031","[CH]([CH]F)Cl",2.025334,2.031462,2.01515,1.405138,1.411616,72.50271,0.26759,0.10924,0.10741,0.03924,1.22245,1.95423,1.98447,1.94015,1.95962,1.09559,0.95516,1.1557,1.22425,1.00961,0.90708,1.0687,1.22824,1.09763,0.96291,1.14237,1.23317,0.4128,-0.45079,-0.23189,-0.44623,-1.398075965,-14.80859155,1.605520103,-13.00118077,6.56748954,4.262140792,6.647588681,-3.57492698,-17.96275801,1.73710895,-13.51800428,6.136134773,8.71800898,-2.137881389]
["Ni-t_032","[CH]([CH]F)S",2.098524,2.02316,1.97784,1.395168,1.42409,72.67865,0.30989,0.1306,0.15782,0.08416,1.18262,1.94327,1.98518,1.94694,1.95702,1.07077,1.06259,1.15616,1.20716,0.99304,0.95098,1.07804,1.21736,1.08041,1.03865,1.13983,1.22867,0.29481,-0.50326,-0.25726,-0.51326,-8.915139992,-4.910947226,5.622739976,-19.22393514,1.647197435,-4.014425571,2.059666033,-1.548958862,-5.185034809,7.639712739,-19.37737263,-5.536276001,-0.424549421,-3.911174448]
["Ni-t_033","[CH]([CH]F)S[CH3]",2.066163,2.045778,1.999104,1.396709,1.41785,72.31811,0.29665,0.13044,0.11108,0.04092,1.41797,1.92707,1.96863,1.79054,1.96382,1.08768,0.97474,1.1291,1.24913,1.00322,0.91897,1.07503,1.21949,1.09245,1.00294,1.15854,1.19992,0.34923,-0.46881,-0.23507,-0.45685,-5.100186044,-9.932228908,1.356915074,-16.45774619,4.719546008,1.250119147,3.776726666,-2.957462788,-12.85388535,1.187659311,-16.751579,2.286447519,4.986008089,-2.3252245]
["Ni-t_034","[CH]([CH]O)[N][CH3]",2.044964,2.057028,2.017038,1.399831,1.411927,72.41175,0.28838,0.0981,0.11863,0.02671,1.36623,1.89695,1.98385,1.7679,1.95484,1.08704,0.98713,1.15443,1.21872,1.00186,0.92148,1.06209,1.22329,1.08806,1.02439,1.1394,1.2282,0.49481,-0.4954,-0.22719,-0.464,-2.31190811,-2.183451793,8.045760027,-13.58240626,6.5816675,5.057117523,6.87015832,-2.603730381,-3.397189165,11.84453928,-13.95608031,6.325679816,8.126727643,-2.87920225]
["Ni-t_035","[CH]([CH][N][CH3])P[CH3]",2.070244,2.069677,2.041638,1.401228,1.40818,71.74244,0.33255,0.21345,0.13968,0.03522,1.95112,1.92738,1.95581,1.26693,1.96038,1.07817,1.07085,1.08558,1.22728,0.99304,0.98848,1.00466,1.22541,1.07984,1.08348,1.08482,1.21705,0.21467,-0.48114,-0.22984,-0.47833,-1.26945524,4.373866437,17.31961548,-12.3236645,12.67248287,9.519536288,11.24582446,-0.702257736,5.454886072,25.47905836,-12.56421857,9.235995895,11.88426756,-3.353099685]
["Ni-t_036","[CH]([CH][N][CH3])S",2.037376,2.072781,2.061264,1.406772,1.4031,71.84901,0.32933,0.13674,0.17966,0.03558,1.25605,1.87189,1.98485,1.95154,1.95961,1.08496,0.99542,1.16141,1.22177,0.9964,0.9115,1.07182,1.22551,1.08177,1.00546,1.15521,1.22473,0.28899,-0.48343,-0.22355,-0.48011,1.349984853,3.069361626,16.79986276,-9.902902855,12.98597181,12.2219583,13.32635708,-1.913133663,3.503543952,20.27322787,-10.30539028,13.56775327,14.74524504,-3.219871782]
["Ni-t_037","[CH]([CH][N][CH3])Cl",2.081894,2.018813,1.990381,1.398796,1.419009,72.71277,0.3101,0.12734,0.16187,0.08796,1.15019,1.93358,1.98174,1.95457,1.95536,1.06834,1.06554,1.16391,1.19876,0.98869,0.95146,1.0793,1.21717,1.07326,1.06146,1.13384,1.23043,0.33122,-0.51527,-0.25452,-0.51271,-6.38211932,-2.052297183,9.594280259,-16.670329,6.91230754,0.788801405,5.344139969,-1.056827242,-1.241903159,12.88654034,-16.86762693,-1.346981591,3.70982406,-4.318828162]
["Ni-t_038","[CH]([CH][N][CH3])F",2.083283,2.008716,1.973388,1.39661,1.42499,73.06452,0.28999,0.0973,0.11887,0.07271,1.26876,1.91534,1.99093,1.80609,1.95148,1.07017,1.08039,1.16416,1.19204,0.9924,0.961,1.07298,1.21777,1.07862,1.07339,1.12996,1.23244,0.48318,-0.5301,-0.26213,-0.52337,-8.384555814,-10.99550507,6.387264902,-18.68238146,2.33167091,-4.680684314,2.654433188,-1.323377802,-4.374190232,5.8256434519999996,-18.866176,-6.610079898,0.186302699,-4.142246221]
["Ni-t_039","[CH]([CH]N([CH3])[CH3])[N][CH3]",2.02441,2.030495,2.077493,1.411155,1.403071,72.50834,0.29986,0.10999,0.13381,0.05727,1.95538,1.97574,1.95081,1.10798,1.95044,1.06658,1.13547,1.101,1.22102,0.98257,1.01767,1.01915,1.2123,1.06313,1.12431,1.15253,1.20509,0.45175,-0.56194,-0.25011,-0.54128,2.909221701,6.140050435,26.24217076,-7.324813788,13.88985102,10.7673531,13.91002547,0.15108119,12.82179574,37.98345515,-7.525138826,8.813470194,12.17407239,-4.621788735]
["Ni-t_040","[CH]([CH][N][CH3])O[CH3]",2.092269,2.01507,1.99172,1.399458,1.419314,72.69344,0.29182,0.098,0.13132,0.07495,1.24888,1.93852,1.97674,1.81211,1.95182,1.06621,1.10946,1.15143,1.20635,0.98727,0.95804,1.07448,1.21673,1.07283,1.09636,1.13392,1.21967,0.46929,-0.53917,-0.25459,-0.55004,-6.306991313,-0.848587421,13.32067058,-16.54152379,5.825602037,-0.299784745,8.921987381,-0.533450644,4.155253876,14.15359096,-16.71142777,-2.601163865,3.12327854,-4.357597613]
["Ni-t_041","[CH]([CH]P([CH3])[CH3])[N][CH3]",2.037788,2.045075,2.089492,1.413843,1.399611,72.3601,0.35166,0.20632,0.13814,0.04529,1.91293,1.96734,1.95693,1.25762,1.95544,1.06471,1.11616,1.1439,1.21375,0.98022,1.03628,1.00632,1.20945,1.06146,1.14858,1.09469,1.21429,0.20122,-0.53633,-0.25037,-0.55483,4.041421679,8.475534724,28.19164729,-6.127671545,17.02868239,15.41436711,16.6250027,0.183101143,13.56023508,36.98049776,-6.362535361,13.81567369,15.10721163,-4.83447823]
["Ni-t_042","[CH]([CH][N][CH3])S[CH3]",2.063188,2.031241,2.034183,1.404832,1.409062,72.52685,0.33197,0.15764,0.15359,0.06655,1.75235,1.92399,1.97825,1.39218,1.95397,1.06607,1.09237,1.13583,1.22591,0.98415,0.99616,1.04422,1.20567,1.06694,1.11509,1.13024,1.19832,0.28144,-0.52741,-0.24824,-0.53642,-1.615097788,5.817742474,21.60606413,-11.84463466,10.61817766,7.691905256,10.30520516,-0.71062621,8.478059824,28.62563509,-12.0774804,5.924258531,8.552242801,-4.593612281]
["Ni-t_043","[CH]([CH]N([CH3])[CH3])Cl",2.065572,2.046061,2.017278,1.400087,1.412015,72.01847,0.28841,0.11306,0.14948,0.03933,1.35201,1.95982,1.98542,1.78845,1.95657,1.08335,0.99473,1.15197,1.22335,0.99682,0.92448,1.06398,1.22338,1.08315,1.02251,1.14383,1.22551,0.36295,-0.49059,-0.22707,-0.46978,-2.587169764,-0.409531851,10.30842053,-13.79199836,7.21776121,5.355378046,7.550118116,-2.028100397,-2.047301576,10.63839038,-14.13687786,6.106938615,8.339737795,-3.024101212]
["Ni-t_044","[CH]([CH]N([CH3])[CH3])F",2.061408,2.039155,1.99464,1.396592,1.418065,72.49848,0.26897,0.08416,0.09952,0.02845,1.44662,1.95801,1.98518,1.66029,1.95315,1.08596,1.00077,1.15008,1.21775,1.0019,0.93121,1.05592,1.22263,1.08974,1.03227,1.13068,1.23022,0.51287,-0.49812,-0.23001,-0.47114,-4.986737256,-5.852441267,5.110831124,-16.2357344,4.346158105,0.539085683,2.880130338,-2.498033224,-7.749937381,4.606567853,-16.56253534,1.398592405,4.268440992,-2.659122571]
["Ni-t_045","[CH]([CH]N([CH3])[CH3])O",2.037299,2.029941,2.053146,1.404259,1.409905,72.6591,0.29025,0.09192,0.14052,0.05449,1.53658,1.95535,1.97712,1.50302,1.94835,1.06967,1.08235,1.12939,1.21423,0.98763,0.97004,1.0637,1.2131,1.06914,1.11869,1.15516,1.21197,0.49345,-0.57148,-0.2527,-0.51374,-0.596858647,0.377692621,15.99211808,-10.87288083,7.676536908,4.276108537,7.467151882,-1.427849432,0.687588435,21.38287577,-11.08928518,2.872427653,6.325303938,-4.483754733]
["Ni-t_046","[CH]([CH]N([CH3])[CH3])O[CH3]",2.061858,2.045804,2.01339,1.400052,1.411748,72.22368,0.26793,0.09548,0.10839,0.03145,1.84049,1.96371,1.98094,1.24458,1.95214,1.07978,1.06526,1.12144,1.21915,0.99571,0.96665,1.02218,1.22223,1.08259,1.0718,1.1082,1.22821,0.51091,-0.50653,-0.22518,-0.50188,-3.090376936,1.589265712,14.47156785,-14.16968785,7.451726431,4.983482362,8.289186216,-0.838132476,5.607539174,15.60224549,-14.43405656,4.911817582,7.561591509,-3.11086451]
["Ni-t_047","[CH]([CH]P([CH3])[CH3])N([CH3])[CH3]",2.11482,2.06455,2.02127,1.394585,1.416523,71.58797,0.32295,0.21019,0.11838,0.03012,1.74854,1.96758,1.96876,1.45594,1.95741,1.06999,1.14664,1.06411,1.21267,0.98673,1.04712,0.95722,1.21855,1.07631,1.12362,1.06828,1.22885,0.21572,-0.5134,-0.22802,-0.51022,-5.967244221,9.610555359,17.9901049,-16.83661664,7.685830959,5.138621032,7.009839536,0.624189217,12.52449405,16.54537545,-16.98030639,5.022849202,6.199903594,-3.425893355]
["Ni-t_048","[CH]([CH]N([CH3])[CH3])S",2.025078,2.035116,2.093901,1.411588,1.402697,72.18133,0.32246,0.11993,0.20348,0.07792,1.45293,1.9536,1.98061,1.68052,1.95494,1.06883,1.07464,1.13448,1.2214,0.98245,0.9637,1.07092,1.21345,1.06317,1.10975,1.15635,1.20973,0.24394,-0.55624,-0.24853,-0.51713,3.706385305,6.228557583,26.68288233,-6.512348981,13.75190863,12.13709511,13.52397316,-0.903475093,8.025297554,34.59599239,-6.770111264,10.5848437,12.30627369,-4.685636623]
["Ni-t_049","[CH]([CH]N([CH3])[CH3])S[CH3]",2.046746,2.05578,2.061504,1.406947,1.403266,71.80787,0.30739,0.17446,0.11945,0.03996,1.95573,1.9687,1.95643,1.22068,1.95722,1.07856,1.09958,1.09245,1.2054,0.99092,0.98703,1.00851,1.22323,1.07577,1.08182,1.08881,1.23892,0.29429,-0.50163,-0.22827,-0.49269,1.586377911,5.686794315,21.51081439,-9.378133185,12.42034496,11.67354217,13.07925305,-0.813742418,8.475549156,21.90083068,-9.697617351,12.02272325,13.4306141,-3.522137074]
["Ni-t_050","[CH]([CH]P[CH3])O",2.071592,2.070963,2.022254,1.397591,1.413549,71.9215,0.31987,0.17907,0.15127,0.03577,1.63684,1.88591,1.98271,1.58682,1.95902,1.08537,0.97653,1.13748,1.2228,0.9997,0.93982,1.04958,1.2283,1.08636,1.02432,1.12645,1.22314,0.25997,-0.47552,-0.23581,-0.43924,-2.942815449,-2.170838215,7.649639947,-14.24158857,5.741259673,4.388402079,5.876059488,-3.159808407,-4.40106523,10.98888484,-14.56248275,5.878081953,7.35475731,-2.814603861]
["Ni-t_051","[CH]([CH]S)O",2.062853,2.072842,2.020258,1.399254,1.4125,71.9785,0.31598,0.14343,0.15358,0.03571,1.2772,1.84684,1.98532,1.94457,1.95788,1.0895,0.9541,1.1595,1.22213,1.00331,0.90779,1.06977,1.23019,1.09213,0.98162,1.15273,1.22669,0.33425,-0.4687,-0.22945,-0.44193,-2.770638,-3.756687134,5.674654506,-14.2492398,6.883067456,5.839420435,7.281570819,-3.321020119,-5.978688749,8.73464427,-14.66570815,7.849334965,9.278094913,-2.435296656]
["Ni-t_052","[CH]([CH]O)Cl",1.999431,2.017816,2.060882,1.412622,1.404102,72.86557,0.2944,0.12464,0.15297,0.07889,1.16796,1.94509,1.981,1.9117,1.95211,1.07736,1.02851,1.14361,1.21928,0.99415,0.94853,1.07751,1.21834,1.07355,1.06847,1.14937,1.21426,0.3832,-0.52106,-0.2565,-0.48578,3.504175227,-4.528474233,16.52519849,-6.876321096,11.18479911,7.400950832,10.66409633,-2.082557598,-5.33446753,22.27759772,-7.148632826,6.204267299,9.840734184,-4.341267292]
["Ni-t_053","[CH]([CH]O)F",1.982622,2.012653,2.062574,1.418041,1.400783,73.17224,0.27375,0.0899,0.1208,0.0659,1.08668,1.93999,1.98381,1.95242,1.9496,1.08202,1.04252,1.14033,1.22251,0.99744,0.94613,1.07908,1.21831,1.07537,1.07577,1.15176,1.21047,0.53015,-0.52925,-0.25885,-0.50383,5.865437627,-7.65156703,17.13467887,-4.545422023,12.9021986,9.31441833,12.45761153,-1.95639734,-8.507413487,22.83530539,-4.874103604,8.220921286,11.70818826,-4.356961318]
["Ni-t_054","[CH]([CH]O[CH3])O",2.004173,2.015715,2.063825,1.411589,1.405345,72.8831,0.27948,0.09086,0.12901,0.0686,1.34281,1.91964,1.98623,1.70514,1.95098,1.07597,1.06132,1.15644,1.19707,0.99259,0.95903,1.07029,1.21409,1.07222,1.10585,1.13659,1.22646,0.5187,-0.55708,-0.25399,-0.50795,3.259295098,-4.012850521,16.89398298,-7.108718797,10.99915216,6.436455411,10.41140747,-1.662990606,-4.458382621,23.01053756,-7.361806758,5.013186175,9.160179509,-4.46521746]
["Ni-t_055","[CH]([CH]P([CH3])[CH3])O",2.101623,2.04841,2.020838,1.393997,1.419884,72.33626,0.34201,0.16841,0.158,0.04639,1.76308,1.95263,1.97528,1.38431,1.95226,1.06476,1.09631,1.11771,1.20976,0.98517,0.99175,1.05166,1.21099,1.07022,1.10104,1.1552,1.21708,0.24957,-0.55925,-0.25774,-0.50637,-6.711600349,2.182552571,10.82799378,-16.95065215,3.612271983,-0.324777213,1.53942573,-1.594088126,2.200279729,16.03931122,-17.02356819,-1.455660047,0.502401449,-4.385683705]
["Ni-t_056","[CH]([CH]O)S[CH3]",2.041206,2.029558,2.043461,1.403597,1.410789,72.6919,0.32096,0.13933,0.1531,0.06886,1.4905,1.8858,1.98456,1.66939,1.95142,1.07067,1.0651,1.16851,1.17729,0.98934,0.97614,1.06756,1.20261,1.07128,1.08843,1.12751,1.23881,0.32646,-0.54162,-0.25376,-0.49913,-1.249339779,-0.839140258,14.1102821,-11.57439434,7.455699197,4.16293146,7.065726832,-1.817213112,-1.128508336,19.6086063,-11.77990575,3.065134091,5.982329562,-4.435905213]
["Ni-t_057","[CH]([CH]O[CH3])Cl",2.033912,2.036738,2.027182,1.405972,1.407903,72.21681,0.27409,0.10896,0.13192,0.04808,1.21235,1.95279,1.98602,1.92337,1.9587,1.09072,0.9678,1.16071,1.22037,1.00288,0.91086,1.06874,1.22694,1.08845,0.99873,1.14199,1.23394,0.39975,-0.47828,-0.22765,-0.45492,0.34607051,-4.371602381,9.687596017,-11.05122043,9.654131536,7.424067673,9.49158511,-2.731326381,-5.463162301,10.98690567,-11.53562677,8.64429036,11.14206756,-3.146281802]
["Ni-t_058","[CH]([CH]O[CH3])F",2.028239,2.026621,2.005458,1.403366,1.413413,72.69286,0.25416,0.08001,0.08995,0.03534,1.31977,1.93958,1.98846,1.79205,1.95565,1.09377,0.97232,1.1681,1.20906,1.00797,0.91762,1.06093,1.22587,1.09488,1.00965,1.12167,1.24275,0.54303,-0.48373,-0.23063,-0.4589,-1.561023369,-11.59614509,3.895169178,-13.00944131,5.931883406,2.967533068,5.938438375,-2.966639494,-12.70302002,4.33515911,-13.44903654,3.656153757,7.555446304,-2.436219724]
["Ni-t_059","[CH]([CH]P([CH3])[CH3])O[CH3]",2.12759,2.062632,1.991098,1.390507,1.422484,71.75692,0.31565,0.18756,0.11041,0.03054,1.94454,1.96169,1.97522,1.24728,1.95818,1.07473,1.11304,1.08052,1.21267,0.99228,1.01607,0.98427,1.21994,1.08316,1.09517,1.07438,1.23324,0.26545,-0.50131,-0.23078,-0.49721,-8.444941101,0.71503886,6.935831007,-19.38323985,2.164232417,0.360481277,3.045392626,-0.561807193,-1.521312026,6.283466591,-19.47432669,0.330039512,3.006471319,-3.056544734]
["Ni-t_060","[CH]([CH]O[CH3])S",1.996691,2.024411,2.10499,1.418026,1.399037,72.34197,0.31201,0.12312,0.18217,0.09221,1.24962,1.9388,1.98431,1.87767,1.95853,1.07457,1.05153,1.15417,1.21158,0.98743,0.95208,1.07694,1.21579,1.06664,1.0982,1.14484,1.21914,0.27234,-0.54536,-0.24996,-0.50833,6.903912711,1.133513984,26.29935763,-3.451879799,15.87038867,13.77925489,15.55951017,-1.116929522,2.282770938,34.36063598,-3.705695044,12.03523204,14.28420466,-4.634572997]
["Ni-t_061","[CH]([CH]O[CH3])S[CH3]",2.013192,2.047399,2.07167,1.413416,1.398978,72.04919,0.29717,0.1439,0.12511,0.04301,1.62071,1.9237,1.98786,1.55906,1.95717,1.08615,1.03203,1.10322,1.24544,0.99704,0.9569,1.03932,1.21421,1.08071,1.04622,1.15093,1.1979,0.33739,-0.49145,-0.22572,-0.48209,3.967724395,1.549701834,19.99264932,-7.262255434,15.57217835,13.36025893,14.95657849,-2.079323411,1.163877938,26.36675722,-7.648157769,14.4878122,15.46845157,-3.492982332]
["Ni-t_062","[CH]([CH]P[CH3])S",2.064481,2.077097,2.055313,1.403397,1.407676,71.68179,0.36736,0.21244,0.24274,0.045,1.63855,1.85775,1.9834,1.67087,1.96761,1.08307,0.98526,1.14122,1.22851,0.99442,0.93296,1.05254,1.23203,1.08093,1.01294,1.13656,1.2192,0.01017,-0.46566,-0.22993,-0.45527,-0.071410638,2.720657456,14.48508316,-11.41184666,12.44549996,8.900244159,13.06860484,-2.333992069,0.496115681,19.36038405,-11.71933911,10.80150533,12.12622914,-3.124315814]
["Ni-t_063","[CH]([CH]P([CH3])[CH3])Cl",2.116353,2.058061,1.996431,1.392332,1.421432,71.81113,0.3374,0.19423,0.17793,0.03908,1.76708,1.95371,1.98344,1.47098,1.96592,1.07888,1.02641,1.12473,1.21482,0.99422,0.96334,1.03475,1.22218,1.08305,1.03742,1.11219,1.2319,0.10646,-0.47984,-0.23259,-0.46115,-7.088729466,-1.923801333,4.562374206,-18.27279627,1.788892958,0.540317486,2.168919289,-2.045393945,-3.603124769,13.18595548,-18.48558491,1.188453739,2.696793251,-2.84825534]
["Ni-t_064","[CH]([CH]P([CH3])[CH3])S",2.073832,2.040211,2.05122,1.402207,1.413016,72.40813,0.37188,0.20596,0.24003,0.074,1.79971,1.94989,1.97536,1.43971,1.96539,1.06421,1.09396,1.11607,1.21675,0.98095,0.99185,1.0483,1.21168,1.06394,1.09393,1.15143,1.21595,-0.0308,-0.54181,-0.25046,-0.50868,-2.243116071,6.211784241,18.8396386,-12.56738122,9.470989605,5.027478343,8.932121667,-0.913874188,7.144245276,25.89090572,-12.71254939,4.179028347,5.352735601,-4.557498453]
["Ni-t_065","[CH]([CH]P([CH3])[CH3])S[CH3]",2.097897,2.059334,2.027717,1.397938,1.414549,71.85276,0.35627,0.23296,0.18443,0.0406,1.76245,1.96237,1.95567,1.5157,1.96597,1.0738,1.14155,1.04755,1.2025,0.98864,1.04885,0.95157,1.22374,1.07642,1.11127,1.04499,1.24428,0.01857,-0.4929,-0.23095,-0.48209,-3.943611695,6.140831685,15.8319518,-14.98001912,9.618862336,5.110905797,6.548568858,-0.566120697,6.742789478,22.28826414,-15.10055124,5.307943938,6.57316725,-3.347044213]
["Ni-t_066","[CH]([CH]Cl)S",2.094978,2.02508,1.994995,1.398737,1.418764,72.44965,0.32979,0.16779,0.20985,0.10081,1.22887,1.94745,1.98238,1.94331,1.96273,1.06875,1.05574,1.15418,1.21225,0.98917,0.94951,1.07792,1.21744,1.07531,1.02718,1.14522,1.22532,0.11829,-0.48951,-0.25161,-0.50702,-6.598593955,-0.898424892,11.84225577,-16.90420951,5.686884676,0.753570484,4.322477133,-1.200250927,-0.356777086,13.86654028,-17.08117988,-0.84931596,2.719189083,-4.107529857]
["Ni-t_067","[CH]([CH]S)S[CH3]",2.076481,2.030921,2.030469,1.405083,1.410395,72.39649,0.35404,0.17696,0.22776,0.09337,1.44739,1.91622,1.98336,1.77572,1.96466,1.06583,1.08009,1.13585,1.23066,0.98447,0.96798,1.07073,1.20691,1.06923,1.05676,1.16435,1.19446,0.05069,-0.50196,-0.24772,-0.52875,-2.639558064,4.020989954,19.16688507,-12.94794094,10.85398399,6.888058043,8.975827739,-0.881965305,5.220236865,25.86657088,-13.1496101,5.355233091,7.357310021,-4.491973859]
["Ni-t_068","[CH]([CH]Cl)S[CH3]",2.071798,2.046605,2.015609,1.399448,1.413904,71.95327,0.31681,0.16369,0.17244,0.05233,1.42591,1.92522,1.98551,1.80717,1.96528,1.08451,0.98262,1.17879,1.19222,0.99891,0.93346,1.06085,1.21634,1.08674,0.99587,1.11843,1.24918,0.18057,-0.46532,-0.22773,-0.45391,-3.432059268,-4.633220085,6.746272159,-14.79319684,6.705841689,4.72420276,6.843573859,-2.548380861,-6.937405429,6.064526469,-15.13059642,5.961558353,7.780860446,-2.783132352]
["Ni-t_069","c1(c([cH][cH][cH][cH]1)Cl)F",2.024327,2.030353,2.015096,1.40509,1.411408,72.55798,0.26738,0.10531,0.11672,0.04177,1.22756,1.95438,1.98632,1.92369,1.95856,1.09381,0.97236,1.14586,1.22299,1.00831,0.90903,1.06836,1.22915,1.09584,0.96215,1.14908,1.2333,0.41516,-0.45507,-0.23301,-0.45058,-1.363146248,-12.97341784,2.867193592,-12.83561037,6.74100735,4.360115183,6.763654186,-3.369835377,-16.19992994,3.607172209,-13.32156667,5.90863416,8.568630225,-2.364978513]
["Ni-t_070","[CH]1[CH][CH][CH]C(C([CH]1)S)F",1.9872,2.039211,2.082852,1.421002,1.394881,72.30724,0.30903,0.12201,0.14757,0.05829,1.2469,1.95356,1.97338,1.92043,1.95918,1.09151,0.97742,1.1418,1.2376,1.00129,0.92201,1.07203,1.22468,1.08259,1.00369,1.15958,1.21198,0.30499,-0.47367,-0.23813,-0.46336,7.392550983,-5.165361115,18.77159142,-3.795004777,17.67779756,16.70542062,17.6987815,-2.542206163,-6.609249075,23.20683837,-4.251022569,17.62049963,18.82399478,-3.549309512]
["Ni-t_071","c1(c([cH][cH][cH][cH]1)S)F",2.099702,2.022824,1.976791,1.395001,1.424305,72.64884,0.3093,0.12178,0.16651,0.08866,1.21703,1.94529,1.98382,1.91341,1.95707,1.07088,1.06057,1.1588,1.20567,0.99319,0.94938,1.07751,1.21885,1.08067,1.03738,1.13597,1.23053,0.28923,-0.50018,-0.25671,-0.51239,-9.080207752,-5.507912549,5.071473069,-19.44491592,1.524598296,-4.197602643,1.919521714,-1.580114106,-5.850953441,6.857203376,-19.60587851,-5.701543937,-0.438938852,-3.913515688]
["Ni-t_072","c1(c([cH][cH][cH][cH]1)S[CH3])F",2.06502,2.044746,1.997984,1.396823,1.417536,72.40729,0.29571,0.11186,0.13296,0.04107,1.31865,1.90185,1.9789,1.89676,1.96537,1.086,0.99424,1.12026,1.24561,1.00204,0.93701,1.07382,1.20513,1.0908,0.98983,1.18109,1.19476,0.35291,-0.47151,-0.2363,-0.46231,-5.24128355,-7.984688244,2.211414266,-16.4907369,4.908245168,1.390593536,3.859079823,-2.761288729,-11.42202487,2.000859561,-16.7671425,2.199121345,4.906563441,-2.527114547]
["Ni-t_073","[CH]1[CH][CH]C(C([CH][CH]1)[N][CH3])Cl",2.068563,2.042557,2.011745,1.398678,1.41262,72.09603,0.3058,0.12879,0.15171,0.05697,1.18321,1.94727,1.98305,1.94657,1.956,1.08046,1.00044,1.1613,1.21635,0.99511,0.91407,1.07276,1.22755,1.08256,1.0141,1.14719,1.23276,0.33543,-0.49178,-0.22769,-0.47424,-2.346096737,2.574485277,11.27266494,-13.39581993,8.090040898,6.277189608,8.375840327,-1.787656763,3.024836654,12.52157927,-13.67294089,6.505527947,8.733182172,-3.25083438]
["Ni-t_074","[CH]1[CH][CH]C(C([CH][CH]1)[N][CH3])F",2.065239,2.034212,1.98704,1.395057,1.419489,72.56636,0.28918,0.09147,0.10535,0.04414,1.14645,1.94364,1.97816,1.95009,1.95309,1.08301,1.00923,1.16518,1.20538,1.00057,0.91464,1.07394,1.22599,1.08935,1.014,1.13548,1.24105,0.4957,-0.4945,-0.23336,-0.47869,-6.082896824,-4.053489324,3.540390712,-17.12961424,4.232042274,0.309646065,3.076571088,-2.220050686,-4.904539094,3.837627139,-17.40045258,0.588680309,3.709411158,-3.002546244]
["Ni-t_075","[CH]1[CH]C(C([CH][CH][CH]1)[N][CH3])N([CH3])[CH3]",2.054334,2.05571,2.04576,1.403006,1.404804,71.92377,0.28768,0.09744,0.13103,0.0416,1.23484,1.95656,1.88012,1.93926,1.95986,1.07312,1.08406,1.14288,1.21338,0.98955,0.97944,1.07747,1.16067,1.07525,1.0553,1.15881,1.19816,0.46682,-0.50399,-0.22551,-0.52976,-1.578111721,7.691988087,21.44263919,-12.39282426,12.28247035,10.02040348,13.34174174,-0.001710592,14.12825274,25.57775439,-12.71074592,9.516777754,12.72641799,-3.804872372]
["Ni-t_076","[CH]1[CH]C(C([CH][CH]1)[N][CH3])O",2.045132,2.058325,2.022768,1.399901,1.4113,72.39817,0.28973,0.10063,0.12317,0.03022,1.1613,1.879,1.98536,1.96264,1.95443,1.0845,0.99442,1.15668,1.21686,0.99964,0.91185,1.07326,1.22559,1.08527,1.02989,1.14961,1.22809,0.50894,-0.50828,-0.22868,-0.46923,-2.025804966,-0.411928312,10.03425639,-13.11298799,7.15517148,5.481598545,7.270770117,-2.336198395,-1.285036941,14.11583306,-13.44926683,6.380041007,8.187059592,-3.189529791]
["Ni-t_077","[CH]1[CH]C(C([CH][CH][CH]1)[N][CH3])O",2.054983,2.026767,2.028895,1.400279,1.413584,72.66562,0.30311,0.10758,0.14085,0.07423,1.0884,1.94057,1.9749,1.94604,1.94971,1.06806,1.06832,1.15372,1.20672,0.98828,0.95105,1.07986,1.21485,1.07109,1.11541,1.13614,1.22013,0.46673,-0.55846,-0.25218,-0.51376,-3.064674754,-0.127499992,13.89813729,-13.33284114,6.280838579,2.462153457,5.83018537,-1.265810034,0.221550563,19.75857115,-13.51552938,0.798367795,4.771963801,-4.487070496]
["Ni-t_078","[CH]1[CH]C(C([CH][CH][CH]1)[N][CH3])O[CH3]",2.078134,2.046619,2.002379,1.396368,1.414057,72.07595,0.28784,0.09754,0.11858,0.04964,1.12578,1.94955,1.96963,1.95489,1.95439,1.07662,1.04514,1.1577,1.21236,0.99442,0.92502,1.07453,1.21364,1.08293,1.03082,1.14307,1.23389,0.48838,-0.50587,-0.22597,-0.50766,-4.582637759,2.667897671,12.83258075,-15.3303385,8.020739321,5.152240509,9.119319823,-0.277908491,4.573901565,15.80639708,-15.90491992,3.788804351,8.687029439,-3.533321812]
["Ni-t_079","[CH]1[CH]C(C([CH][CH][CH]1)[N][CH3])P([CH3])[CH3]",2.020956,2.06923,2.124491,1.416485,1.393025,71.45041,0.32958,0.13151,0.20491,0.04474,1.36913,1.95427,1.90928,1.88815,1.96059,1.07411,1.07311,1.14023,1.21967,0.9863,0.9805,1.07699,1.17027,1.06965,1.05266,1.16932,1.18963,0.20293,-0.49802,-0.23254,-0.52291,6.73567979,10.70893506,30.08803773,-3.973612949,25.53264144,19.15542046,20.41199041,0.555496952,14.35623026,35.22023494,-4.311169403,19.59057355,20.72139677,-4.03395431]
["Ni-t_080","C1(C([CH][CH][CH][CH]1)[N][CH3])S",2.037111,2.071778,2.071116,1.407328,1.402438,71.76735,0.32804,0.13678,0.18411,0.04525,1.26804,1.84134,1.98613,1.95633,1.9537,1.08317,0.99929,1.17301,1.20828,0.99405,0.90355,1.07436,1.23494,1.0795,1.01998,1.14768,1.23061,0.29393,-0.49412,-0.22488,-0.48046,2.696887378,4.706161847,18.41965871,-8.365687216,14.52012332,13.43431139,14.53852819,-1.709607069,6.75859018,22.4991577,-8.755038344999999,14.74957047,15.79072125,-3.518821311]
["Ni-t_081","[CH]1[CH][CH]C(C([CH][CH]1)[N][CH3])S",2.038815,2.03728,2.085992,1.408453,1.403195,72.01011,0.33345,0.14554,0.1989,0.09454,1.18697,1.9419,1.97386,1.94038,1.95605,1.06692,1.07073,1.15052,1.21505,0.98193,0.95036,1.08043,1.21545,1.06413,1.10633,1.14791,1.21637,0.21856,-0.55131,-0.24608,-0.51993,2.623280455,6.074710957,25.28610531,-7.58412351,13.75267231,11.94787825,13.66497152,-0.771008987,7.727854676,33.31177623,-7.887631272,10.29078749,12.200131,-4.67779212]
["Ni-t_082","[CH]1[CH][CH]C(C([CH][CH]1)[N][CH3])S[CH3]",2.051351,2.052405,2.054181,1.405141,1.404067,71.87247,0.32041,0.132,0.17886,0.04296,1.24522,1.93896,1.97083,1.93339,1.94943,1.07694,1.02904,1.15712,1.21662,0.99011,0.90968,1.07302,1.23365,1.07595,1.04552,1.15675,1.2138,0.28156,-0.50767,-0.22468,-0.49554,1.027026792,7.13696616,20.71792036,-9.890680843,13.22681893,11.59738254,12.75954361,-1.146567447,7.564193793,28.0322836,-10.13286833,11.74167847,12.96231092,-3.824767576]
["Ni-t_083","c1(c([cH][cH][cH][cH]1)[N][CH3])Cl",2.081971,2.01758,1.992371,1.398715,1.418524,72.57938,0.31172,0.12953,0.16201,0.09616,1.16359,1.91994,1.9859,1.94872,1.95308,1.06864,1.06071,1.17359,1.18928,0.98821,0.94495,1.08125,1.21969,1.07377,1.0642,1.12991,1.23405,0.32347,-0.51771,-0.25187,-0.50816,-5.211131695,1.858107311,10.63965168,-15.51426231,5.880289533,1.817181109,6.172608792,-1.021975336,3.491986473,14.42117754,-15.73335115,-0.540631241,4.588528823,-4.308590337]
["Ni-t_084","[cH]1c(c([cH][cH][cH]1)[N][CH3])N([CH3])[CH3]",2.028949,2.033171,2.080138,1.410514,1.401977,72.1728,0.2986,0.10828,0.13904,0.07393,1.09745,1.93819,1.98605,1.95887,1.95081,1.06676,1.09612,1.13726,1.22507,0.98184,0.9494,1.08158,1.21478,1.0629,1.12074,1.1565,1.20176,0.44309,-0.55833,-0.24588,-0.54193,2.603920516,8.341109531,28.78248686,-7.578530514,15.18571376,10.65269887,15.09889713,0.125670173,14.32361856,40.13289025,-7.755342124,8.641961671,13.40843978,-4.635801661]
["Ni-t_085","[CH]1[CH]C(C([CH][CH][CH]1)[N][CH3])O",2.054986,2.026766,2.028889,1.400278,1.413585,72.66567,0.30311,0.10758,0.14085,0.07423,1.0884,1.94057,1.9749,1.94604,1.94971,1.06806,1.06832,1.15373,1.20672,0.98828,0.95105,1.07986,1.21485,1.0711,1.11541,1.13614,1.22013,0.46673,-0.55846,-0.25218,-0.51375,-3.064674754,-0.127499992,13.89813729,-13.33284114,6.280838579,2.462153457,5.829556605,-1.265810034,0.221550563,19.75857115,-13.51552938,0.798367795,4.771963801,-4.487070496]
["Ni-t_086","[cH]1c(c([cH][cH][cH]1)[N][CH3])O[CH3]",2.090376,2.017325,1.989416,1.398894,1.418523,72.54217,0.29121,0.10183,0.13138,0.09148,1.09575,1.92513,1.98688,1.95964,1.9491,1.06648,1.10312,1.16081,1.19681,0.9875,0.94532,1.08051,1.21958,1.07343,1.08165,1.13152,1.22896,0.4629,-0.53126,-0.25091,-0.54332,-5.778160398,1.676483954,12.74415644,-15.98755985,6.406709555,0.662463562,7.271370016,-0.039023592,7.179846428,18.83693027,-16.18182063,-1.64033875,4.636506355,-4.38396119]
["Ni-t_087","[cH]1c(c([cH][cH][cH]1)[N][CH3])P([CH3])[CH3]",2.108078,2.049463,2.040366,1.397217,1.41439,71.84426,0.34293,0.14289,0.21041,0.07103,1.24374,1.94485,1.97248,1.92883,1.95661,1.06095,1.08933,1.1499,1.2169,0.97885,0.96031,1.08053,1.2107,1.06417,1.11033,1.14879,1.21301,0.18008,-0.55233,-0.24852,-0.53411,-4.809738648,8.802327499,21.83789393,-14.98854698,8.502139265,4.925539343,8.387141783,0.255553448,16.41447561,33.46583621,-15.1086775,3.205302255,6.626189335,-4.561357012]
["Ni-t_088","[CH]1[CH][CH][CH]C(C([CH]1)[N][CH3])S",2.03887,2.037333,2.086038,1.408451,1.4032,72.00928,0.33346,0.14553,0.1989,0.09454,1.18697,1.94194,1.97381,1.94038,1.95606,1.06692,1.07072,1.15051,1.21506,0.98193,0.95041,1.08044,1.2154,1.06413,1.10634,1.1479,1.21637,0.21858,-0.55131,-0.2461,-0.51992,2.622050535,6.074710957,25.28610531,-7.58412351,13.75267231,11.94787825,13.66434401,-0.771008987,7.727854676,33.31177623,-7.887631272,10.29078749,12.200131,-4.67779212]
["Ni-t_089","c1(c([cH][cH][cH][cH]1)[N][CH3])S[CH3]",2.068582,2.030961,2.036977,1.4041,1.40896,72.27888,0.32986,0.13793,0.18419,0.07975,1.18508,1.92931,1.98747,1.94304,1.95106,1.06588,1.08651,1.1433,1.21832,0.98322,0.94422,1.07881,1.22146,1.06727,1.08233,1.15982,1.20654,0.26504,-0.53228,-0.24563,-0.52998,-0.986772025,7.161257072,21.21952048,-11.25722192,11.30837654,8.317092841,10.92819333,-0.707442224,8.412235907,27.80867041,-11.45033185,6.452911234,9.160610608,-4.646855877]
["Ni-t_090","c1(c([cH][cH][cH][cH]1)N([CH3])[CH3])Cl",2.063807,2.046306,2.024722,1.400965,1.410344,71.89621,0.28728,0.12273,0.1461,0.0435,1.18255,1.95786,1.98621,1.95365,1.95701,1.08234,0.99627,1.15255,1.22467,0.99523,0.91824,1.07288,1.22235,1.0813,1.0205,1.15542,1.2235,0.35832,-0.49626,-0.22707,-0.47221,-1.650545828,0.933672129,13.10949339,-12.80036941,8.244703288,6.379360786,8.499792378,-1.889853042,3.047740769,13.86312662,-13.1606731,6.950846694,9.104812419,-3.149083634]
["Ni-t_091","c1(c([cH][cH][cH][cH]1)N([CH3])[CH3])F",2.060786,2.039412,1.997766,1.396892,1.417289,72.45143,0.26765,0.0857,0.10113,0.03053,1.15289,1.95642,1.98629,1.94548,1.95306,1.08478,1.00259,1.15201,1.21797,1.00066,0.91718,1.07183,1.22198,1.08818,1.02435,1.14789,1.22896,0.51782,-0.50452,-0.22994,-0.47389,-4.517825389,-4.381235914,6.150024079,-15.73930308,4.987551764,0.990762989,3.420635449,-2.355428439,-6.466339948,6.163547547,-16.06409222,1.665487469,4.598560198,-2.827797259]
["Ni-t_092","[CH]1[CH]C(C([CH][CH][CH]1)N([CH3])[CH3])O",2.03933,2.040631,2.032791,1.402406,1.409953,72.45804,0.28291,0.10281,0.11946,0.03966,1.14864,1.95129,1.97964,1.93011,1.95036,1.07993,1.01316,1.14624,1.22023,0.99503,0.92363,1.07324,1.21992,1.07879,1.07158,1.1493,1.22138,0.48957,-0.53657,-0.23023,-0.47655,-0.634213689,0.304883264,14.26539065,-11.53024085,7.645482066,5.136666965,7.612461862,-1.891088609,-0.197496222,19.69702999,-11.81671862,5.188511214,7.645252397,-3.561493246]
["Ni-t_093","[cH]1[cH]c(c([cH][cH]1)N([CH3])[CH3])O",2.037638,2.029226,2.054291,1.403863,1.410183,72.57603,0.28814,0.10122,0.13221,0.06158,1.08645,1.94587,1.98627,1.95075,1.94821,1.06991,1.05792,1.14784,1.21432,0.98769,0.95034,1.08044,1.21445,1.06946,1.13263,1.14285,1.21243,0.49047,-0.57383,-0.25111,-0.50783,-0.508357774,0.896465179,16.34730568,-10.80944396,7.724802467,4.130843109,7.524885312,-1.493520236,0.937073861,22.17526151,-11.00702113,2.739003966,6.353952907,-4.501423532]
["Ni-t_094","[cH]1c(c([cH][cH][cH]1)N([CH3])[CH3])O[CH3]",2.064489,2.047451,2.019659,1.400306,1.41003,71.98665,0.26631,0.09318,0.11257,0.03544,1.11861,1.9544,1.9895,1.95749,1.95229,1.07896,1.04043,1.14754,1.22786,0.99395,0.91448,1.07376,1.22225,1.08102,1.03653,1.15721,1.21877,0.51627,-0.50903,-0.22279,-0.51077,-2.717977989,3.520878289,15.07939098,-13.71814169,8.782016883,5.855133912,9.401080598,-0.647241424,5.359344536,18.17798704,-14.00323392,6.069539647,8.979931654,-3.265622909]
["Ni-t_095","c1(c([cH][cH][cH][cH]1)P([CH3])[CH3])N([CH3])[CH3]",2.130962,2.068316,2.018061,1.392557,1.418129,71.3391,0.31885,0.13819,0.18917,0.03042,1.2642,1.95417,1.98077,1.94289,1.95731,1.06874,1.05189,1.16577,1.21111,0.98536,0.92939,1.07553,1.21934,1.07558,1.04852,1.149,1.23005,0.21986,-0.51945,-0.22805,-0.5143,-7.275564293,10.6376813,18.56846016,-18.05361958,5.879442395,4.600426412,6.718165986,0.874027304,13.86510955,23.34191618,-18.23350159,4.40571006,5.677873633,-3.446975181]
["Ni-t_096","[CH]1[CH]C(C([CH][CH][CH]1)N([CH3])[CH3])S",2.028799,2.052605,2.090002,1.410858,1.400013,71.66732,0.3144,0.14574,0.1799,0.06116,1.21128,1.95392,1.97422,1.95384,1.95694,1.07839,1.01576,1.14805,1.22992,0.98866,0.92371,1.07561,1.22043,1.07155,1.06049,1.16092,1.21501,0.24168,-0.52425,-0.22675,-0.4893,4.270400078,6.215367323,24.29148313,-6.577133113,14.34349808,13.2527351,14.47958617,-1.335617384,7.039909188,31.89160187,-6.919408443,13.32676873,14.67339264,-3.893492472]
["Ni-t_097","c1(c([cH][cH][cH][cH]1)N([CH3])[CH3])S",2.024379,2.035649,2.102335,1.412075,1.401829,71.98204,0.31834,0.13921,0.18864,0.0882,1.19375,1.94805,1.98538,1.94153,1.95553,1.06875,1.0612,1.14526,1.22247,0.98187,0.95191,1.08087,1.21409,1.06277,1.11735,1.15266,1.20935,0.2316,-0.55926,-0.24675,-0.5154,4.43933832,6.623581403,27.90125323,-5.878017947,14.32492378,12.61841661,14.12394488,-0.909908325,8.760842813,36.16326952,-6.069973256,11.0504511,12.82686288,-4.688792371]
["Ni-t_098","c1(c([cH][cH][cH][cH]1)N([CH3])[CH3])S[CH3]",2.04257,2.054905,2.071421,1.408462,1.401411,71.65118,0.30442,0.13304,0.16338,0.03982,1.22999,1.93598,1.98262,1.9521,1.95592,1.07811,1.02807,1.13524,1.24276,0.9897,0.91947,1.07873,1.21731,1.07422,1.04084,1.18184,1.19632,0.29704,-0.50932,-0.22364,-0.50054,2.350307329,8.079348127,24.97070623,-8.691019775,15.77550727,12.27080117,13.63885455,-1.312625418,10.57558918,29.98611756,-8.955264236,12.8092424,14.08604955,-3.716032644]
["Ni-t_099","[CH]1[CH][CH][CH]C(C([CH]1)O)Cl",2.005995,2.03083,2.04508,1.410628,1.404179,72.60482,0.2876,0.12213,0.13651,0.05265,1.23018,1.94835,1.97932,1.89697,1.95491,1.08822,0.98243,1.13748,1.22615,1.0023,0.92092,1.06921,1.22505,1.08524,1.00501,1.15355,1.22286,0.38633,-0.48155,-0.23569,-0.45025,2.503231517,-6.137794537,12.14563803,-8.595870434,10.58873552,8.469276566,10.46687308,-2.73941373,-7.936922183,16.90731568,-9.016176632,9.190429884,11.36552387,-3.199296984]
["Ni-t_100","[CH]1[CH][CH][CH]C(C([CH]1)O)F",1.987158,2.024506,2.044095,1.416476,1.400558,72.91491,0.27181,0.08827,0.09638,0.04089,1.14805,1.94506,1.9794,1.95147,1.95213,1.09481,0.97681,1.13805,1.23276,1.00663,0.91636,1.07229,1.22546,1.08824,1.00575,1.15764,1.21743,0.52353,-0.48413,-0.23885,-0.45777,5.002909444,-9.413047841,12.532294,-6.135984798,12.55520314,10.59362256,12.33199846,-2.990984999,-11.61651156,16.75276562,-6.624975103,11.51551633,13.52579984,-3.209451978]
["Ni-t_101","[CH]1[CH][CH][CH]C(C([CH]1)O)O[CH3]",2.005682,2.029937,2.044541,1.409809,1.404902,72.6663,0.27405,0.09506,0.11,0.04831,1.13159,1.94753,1.97997,1.94254,1.95052,1.08794,0.99184,1.14334,1.22315,1.00102,0.91581,1.07211,1.22415,1.08331,1.04797,1.14982,1.22494,0.51579,-0.52103,-0.23129,-0.4623,2.672920888,-4.575413864,13.63802686,-8.340486414,9.980724135,7.448130171,9.822543925,-2.400393923,-6.078535003,18.82935622,-8.725215933,7.85938391,10.4109042,-3.421137457]
["Ni-t_102","[CH]1[CH]C(C([CH][CH]1)P[CH3])O",2.073149,2.070887,2.024078,1.39748,1.413661,71.96021,0.31961,0.14284,0.19459,0.04128,1.30258,1.8828,1.96735,1.92217,1.95619,1.08338,0.97161,1.1465,1.224,0.99807,0.91787,1.07052,1.23282,1.08426,1.00436,1.15832,1.22114,0.26713,-0.48349,-0.23757,-0.44268,-3.346584876,-0.154941004,8.76916736,-14.24948076,5.789701562,4.297372968,5.887173318,-2.847608377,-1.761623883,12.39751176,-14.78644107,5.537669073,7.07001147,-2.96340217]
["Ni-t_103","[CH]1[CH]C(C([CH][CH][CH]1)P([CH3])[CH3])O",2.099736,2.059554,2.009789,1.392684,1.419509,72.02758,0.32397,0.13368,0.1877,0.03955,1.33688,1.94918,1.96974,1.84847,1.95595,1.07502,1.00939,1.1544,1.21194,0.99255,0.93819,1.07052,1.22013,1.07934,1.05103,1.14282,1.2274,0.24991,-0.51566,-0.23985,-0.46788,-6.282830923,2.357743323,9.478444423,-17.0743212,2.356180823,0.579543136,2.348544026,-2.021046557,1.663328207,14.0313746,-17.26068539,0.706965316,2.328526457,-3.404015846]
["Ni-t_104","C1(C([CH][CH][CH][CH]1)S)O",2.064004,2.07059,2.020277,1.399144,1.412541,72.07817,0.31478,0.13447,0.16879,0.03993,1.27156,1.83951,1.9833,1.93961,1.95795,1.08611,0.97561,1.15276,1.22053,1.00099,0.90958,1.07069,1.23256,1.08914,0.99,1.15696,1.22627,0.34405,-0.47799,-0.23205,-0.45184,-3.038955001,-2.134173433,7.099234611,-14.28835187,6.943024154,5.680382418,7.206615377,-2.951552271,-3.797765194,10.72757901,-14.6571897,7.154095928,8.619823745,-2.813654438]
["Ni-t_105","[CH]1[CH][CH][CH]C(C([CH]1)O)S",2.073149,2.029305,2.019152,1.399991,1.414992,72.56417,0.32391,0.1383,0.18689,0.08897,1.21239,1.94541,1.97294,1.89587,1.95351,1.0675,1.06147,1.15257,1.20984,0.98851,0.95622,1.07814,1.21512,1.07188,1.07844,1.13944,1.22061,0.27162,-0.52623,-0.25601,-0.50849,-4.454743691,-0.923449991,11.62690689,-14.72580855,6.818253831,1.682755917,5.147602582,-1.499962253,-0.793436194,17.13375894,-14.91310773,0.124887668,3.659882421,-4.356601754]
["Ni-t_106","[CH]1[CH][CH][CH]C(C([CH]1)O)S[CH3]",2.045803,2.041909,2.02957,1.40151,1.411287,72.39738,0.30892,0.13109,0.15925,0.04842,1.27881,1.9317,1.9733,1.88815,1.95364,1.08062,1.00113,1.17109,1.1939,0.99692,0.92127,1.07696,1.22031,1.08153,1.03238,1.13159,1.24258,0.32038,-0.50307,-0.23382,-0.46339,-1.778946924,-1.474447697,11.08144382,-12.7072532,7.253074335,4.799535335,7.032743024,-2.324598245,-2.40872851,15.97294074,-13.01005815,5.262499663,7.256142859,-3.436972672]
["Ni-t_107","c1(c([cH][cH][cH][cH]1)O)Cl",2.060433,2.017178,1.999222,1.4044,1.412438,72.86433,0.29278,0.12349,0.15504,0.08094,1.1608,1.94205,1.98503,1.91793,1.95162,1.07371,1.07126,1.14721,1.21461,0.99434,0.94746,1.07628,1.21935,1.07759,1.02508,1.14246,1.21941,0.38223,-0.48143,-0.25533,-0.52217,-3.411025133,-4.902177146,11.3297558,-13.78360228,8.092186982,4.348851378,8.142770563,-1.181946461,-4.320996209,12.83059657,-14.01637711,2.80750484,6.901285954,-4.280164134]
["Ni-t_108","c1(c([cH][cH][cH][cH]1)O)F",2.062842,2.011607,1.980033,1.400579,1.418609,73.17221,0.27323,0.09041,0.1183,0.06883,1.08628,1.93764,1.98681,1.95615,1.94899,1.07589,1.07242,1.15361,1.20914,0.99807,0.94302,1.07855,1.22067,1.08299,1.03524,1.13808,1.22458,0.52678,-0.49713,-0.25812,-0.52681,-6.19716012,-8.901673,4.967080505,-16.55617803,5.085767119,-1.133896765,5.373383818,-1.421214141,-9.344376284,6.360653458,-16.80102679,-2.566443736,3.021310048,-4.064490829]
["Ni-t_109","[cH]1c(c([cH][cH][cH]1)O[CH3])O",2.001948,2.015147,2.06301,1.411249,1.405977,72.8728,0.27595,0.0965,0.12754,0.07818,1.07315,1.93939,1.98569,1.95412,1.94823,1.07667,1.04203,1.14682,1.21498,0.99321,0.94501,1.07884,1.21812,1.07263,1.11146,1.14264,1.21584,0.5132,-0.55831,-0.25313,-0.49734,3.066503945,-4.173644311,16.90493303,-7.304764216,10.4706168,6.070006514,9.974528102,-1.758886685,-4.62977129,23.0103035,-7.557974541,4.668255851,8.908032813,-4.43520805]
["Ni-t_110","[cH]1[cH]c(c([cH][cH]1)P([CH3])[CH3])O",2.100213,2.04799,2.025203,1.39399,1.419544,72.23849,0.33591,0.13506,0.19609,0.05819,1.24781,1.94904,1.97544,1.89945,1.9518,1.06508,1.05156,1.15582,1.20937,0.98522,0.96278,1.07896,1.21254,1.06991,1.11652,1.13813,1.21775,0.24294,-0.55803,-0.25774,-0.49961,-6.632617548,2.013434861,10.93925005,-16.93160032,3.689972153,-0.459732651,1.535585996,-1.712117109,2.019666035,16.00299847,-17.03869745,-1.573176983,0.576849863,-4.370169148]
["Ni-t_111","[CH]1[CH][CH][CH]C(C([CH]1)S)O",2.019154,2.029309,2.073151,1.414991,1.399992,72.56411,0.32391,0.1383,0.18689,0.08897,1.21239,1.94541,1.97294,1.89587,1.95351,1.07188,1.07844,1.13944,1.22061,0.98851,0.95622,1.07814,1.21512,1.0675,1.06147,1.15257,1.20984,0.27163,-0.50849,-0.25601,-0.52623,4.454128731,-0.588824009,22.0020129,-5.85369566,15.74856827,14.25407163,15.69981074,-0.963805159,0.504649817,29.1339276,-6.126543283,12.71281922,14.40894737,-4.665523045]
["Ni-t_112","c1(c([cH][cH][cH][cH]1)O)S[CH3]",2.040422,2.028436,2.046316,1.403625,1.410843,72.63626,0.3174,0.13107,0.16864,0.07233,1.21808,1.91249,1.97672,1.92106,1.95128,1.07075,1.04315,1.17952,1.18359,0.9894,0.94896,1.08608,1.21073,1.07109,1.09722,1.12288,1.23556,0.32137,-0.54234,-0.25325,-0.49448,-1.227792341,-1.098067199,14.02250789,-11.60368902,7.514582852,3.947282629,7.016302262,-1.908251635,-1.494553117,19.63336973,-11.74997415,2.864896277,5.947362195,-4.439844093]
["Ni-t_113","[cH]1[cH]c(c([cH][cH]1)Cl)O[CH3]",2.034073,2.034321,2.026349,1.405909,1.407868,72.24209,0.27528,0.11152,0.13221,0.0499,1.18038,1.94698,1.99485,1.95102,1.95352,1.08949,0.97305,1.16657,1.21272,1.00157,0.89895,1.07084,1.23703,1.08758,1.00629,1.14164,1.23475,0.40004,-0.48525,-0.2264,-0.45704,0.587876468,-3.165769125,10.3523776,-10.75855855,10.00190072,8.085403599,9.575476295,-2.486652702,-4.300131502,10.14935302,-11.12860747,9.075193947,11.35089034,-2.926957644]
["Ni-t_114","[cH]1[cH]c(c([cH][cH]1)F)O[CH3]",2.027775,2.026706,2.006779,1.403248,1.413099,72.68016,0.2541,0.08115,0.09218,0.03829,1.1401,1.9475,1.98955,1.95558,1.95319,1.09265,0.98031,1.15814,1.21326,1.0068,0.90412,1.07122,1.23066,1.09365,1.00144,1.13996,1.23943,0.54607,-0.48914,-0.23091,-0.45993,-1.69022454,-8.676696232,4.573504351,-13.08462768,5.953299694,3.127918349,5.919109812,-2.908672003,-10.45612571,5.64524123,-13.50626545,4.220699404,7.350637707,-2.641320112]
["Ni-t_115","[cH]1c(c([cH][cH][cH]1)P([CH3])[CH3])O[CH3]",1.98894,2.066563,2.142349,1.423496,1.388872,71.52571,0.31231,0.1224,0.17526,0.03379,1.26137,1.95604,1.97713,1.93263,1.95898,1.08218,1.02906,1.14892,1.23156,0.9909,0.93293,1.07402,1.21501,1.07345,1.03515,1.16314,1.21168,0.26681,-0.49968,-0.23106,-0.50699,9.002948721,5.918919049,27.84300776,-2.054932097,24.13934333,20.89686739,22.0177885,-0.63632024,8.311865683,35.55829968,-2.49468483,21.62317884,22.69756381,-3.976938751]
["Ni-t_116","[CH]1[CH][CH][CH]C(C([CH]1)S)O[CH3]",1.999219,2.047864,2.101463,1.417244,1.39596,71.85579,0.30782,0.12988,0.16577,0.06819,1.22879,1.95669,1.95729,1.9404,1.95959,1.08542,0.99622,1.1425,1.235,0.99487,0.93477,1.07481,1.20898,1.076,1.04241,1.16154,1.20955,0.27928,-0.50544,-0.23168,-0.47506,6.905622048,1.167024273,23.17128366,-4.074792661,16.35997009,15.24943427,16.38849669,-1.913685872,0.753488908,28.84578756,-4.443825017,15.63843399,17.05991357,-3.759211607]
["Ni-t_117","[cH]1[cH]c(c([cH][cH]1)S)O[CH3]",1.995052,2.027973,2.112005,1.41808,1.398356,72.18946,0.30816,0.12885,0.17989,0.09875,1.19425,1.94498,1.98386,1.92978,1.95673,1.07474,1.04431,1.14564,1.22307,0.98712,0.94879,1.07905,1.21591,1.06648,1.10155,1.15083,1.21278,0.26547,-0.54805,-0.24861,-0.50413,7.338365494,1.979674823,27.05305424,-3.013428522,16.14536794,14.33909296,15.86488352,-1.179756451,2.357385642,34.05774129,-3.309148885,12.83431206,14.73227441,-4.622981632]
["Ni-t_118","[cH]1[cH]c(c([cH][cH]1)S[CH3])O[CH3]",2.014694,2.044302,2.069316,1.412914,1.399458,72.07947,0.29676,0.11809,0.15501,0.03897,1.22829,1.93071,1.98695,1.94423,1.95448,1.0853,1.00412,1.13929,1.23645,0.99618,0.90245,1.07399,1.23407,1.08008,1.02825,1.17393,1.20161,0.34138,-0.49935,-0.22476,-0.4805,4.235836827,0.998412336,19.72583333,-6.855051017,15.66377284,13.81006438,15.21337127,-1.851386679,1.009694966,25.9820641,-7.303237484,14.64553119,15.92101429,-3.54731403]
["Ni-t_119","[cH]1[cH]c(c([cH][cH]1)Cl)P([CH3])[CH3]",2.11771,2.056738,1.994736,1.392176,1.42174,71.86379,0.33595,0.16915,0.20642,0.04223,1.29369,1.95483,1.98211,1.94281,1.96595,1.07755,0.99295,1.16306,1.21462,0.99315,0.92814,1.0725,1.22092,1.0815,1.00594,1.15132,1.23117,0.10291,-0.48522,-0.23278,-0.46453,-7.317230957,-0.098952052,7.37508738,-18.32963613,1.630703962,0.336903844,1.998280495,-1.927051834,-1.581061646,14.32840646,-18.53219635,0.826920128,2.325608536,-2.989627068]
["Ni-t_120","[CH]1[CH]C(C([CH][CH][CH]1)P([CH3])[CH3])S",2.083102,2.055176,2.043351,1.400042,1.412536,71.92772,0.35764,0.20089,0.25001,0.06136,1.34311,1.94585,1.96854,1.92853,1.96825,1.07342,1.00805,1.15907,1.21999,0.9874,0.93262,1.07406,1.21934,1.07242,1.03977,1.15383,1.22362,-0.03038,-0.50566,-0.23157,-0.47783,-2.599190346,6.085993586,16.61381671,-13.45774261,9.315894233,5.189997158,8.701925899,-1.427064417,7.078890109,22.98741695,-13.67415199,5.619941909,6.829680788,-3.735818034]
["Ni-t_121","[cH]1[cH]c(c([cH][cH]1)S)P([CH3])[CH3]",2.074553,2.038653,2.053524,1.402256,1.413134,72.33615,0.3641,0.19684,0.25618,0.08899,1.30892,1.94666,1.97552,1.93548,1.96634,1.06407,1.05256,1.15375,1.21719,0.98074,0.9601,1.07936,1.21171,1.06339,1.09779,1.14796,1.21598,-0.04825,-0.5417,-0.24968,-0.5053,-2.342030473,5.88042131,18.61126261,-12.62013599,8.653601354,4.783069473,6.158452166,-0.989363641,7.715028372,25.97325386,-12.77696956,3.801926213,5.004166346,-4.574190219]
["Ni-t_122","[cH]1[cH]c(c([cH][cH]1)S[CH3])P([CH3])[CH3]",2.099016,2.060353,2.027492,1.397611,1.415025,71.88873,0.35485,0.1871,0.23227,0.03887,1.33423,1.93882,1.9813,1.94197,1.96594,1.07258,1.01708,1.17736,1.20118,0.9876,0.93305,1.07682,1.21592,1.07513,1.02717,1.13931,1.24219,0.01986,-0.49977,-0.23155,-0.4851,-4.159048429,6.279128614,15.94428236,-15.00319307,9.174139724,5.214281795,6.872326367,-0.387983158,6.815222957,22.68869082,-15.28523371,5.455113858,6.388547533,-3.483201333]
["Ni-t_123","[CH]1[CH][CH][CH]C(C([CH]1)S)Cl",2.006381,2.04202,2.085107,1.415622,1.398427,72.02674,0.32515,0.17657,0.1944,0.07438,1.26349,1.95447,1.97252,1.94346,1.96448,1.08497,0.97665,1.14764,1.23192,0.9965,0.92128,1.07272,1.22398,1.07963,0.99626,1.15971,1.21837,0.12466,-0.46958,-0.2325,-0.45705,5.103664332,-1.314752677,19.17984315,-5.985635912,15.48860343,14.48785675,15.60031276,-2.292645436,-2.199679829,24.85751598,-6.405960935,15.25508186,16.49948439,-3.538654392]
["Ni-t_124","[CH]1[CH][CH][CH]C(C([CH]1)S)S[CH3]",2.041322,2.047065,2.067967,1.407816,1.404752,71.94736,0.34405,0.192,0.21979,0.07138,1.29631,1.94256,1.97274,1.94178,1.96469,1.07841,0.99632,1.17163,1.20829,0.99136,0.92046,1.07553,1.22263,1.07534,1.0235,1.1443,1.23399,0.04747,-0.49289,-0.22806,-0.47128,1.537449701,3.086615013,18.62198048,-9.337938659,12.10936167,10.69300258,11.94363001,-1.790254655,3.584148867,25.02205538,-9.645983318,11.17408312,12.41486492,-3.677246251]
["Ni-t_125","[cH]1c(c([cH][cH][cH]1)S)Cl",2.095723,2.024694,1.994711,1.398867,1.418692,72.4472,0.32718,0.17243,0.20853,0.10416,1.22834,1.94736,1.98322,1.94474,1.9629,1.06851,1.05817,1.15389,1.21226,0.98904,0.94879,1.07787,1.21736,1.07509,1.02571,1.14527,1.22572,0.11213,-0.48826,-0.25063,-0.5089,-6.631801784,-1.226549871,11.57586522,-16.99188521,5.611326197,0.674491674,4.287436975,-1.176480848,-0.590913617,13.16632697,-17.16766958,-0.92964979,2.678074628,-4.097295169]
["Ni-t_126","c1(c([cH][cH][cH][cH]1)S)S[CH3]",2.079415,2.034364,2.029058,1.404273,1.411176,72.41238,0.34975,0.18645,0.22513,0.09852,1.28981,1.91941,1.97242,1.94322,1.9656,1.06481,1.07873,1.17203,1.19183,0.98393,0.96174,1.08489,1.20346,1.06903,1.0435,1.12865,1.24197,0.03975,-0.50051,-0.25183,-0.52411,-2.572640398,2.556124334,17.65525113,-12.87619772,8.656726354,7.076367519,9.64293362,-0.061458329,4.67115934,25.30109025,-13.03303757,5.225997406,7.390436274,-4.410334808]
["Ni-t_127","[cH]1c(c([cH][cH][cH]1)S[CH3])Cl",2.069558,2.048592,2.015765,1.399996,1.412875,72.08666,0.31693,0.16072,0.17728,0.05402,1.30242,1.92845,1.96576,1.9427,1.96666,1.08284,0.98891,1.13028,1.24147,0.99719,0.9392,1.0785,1.2002,1.08464,0.98677,1.18126,1.19483,0.17964,-0.46317,-0.23327,-0.4594,-3.417908918,-2.389137648,8.57870176,-14.6382207,6.477409224,5.390718782,7.133797234,-2.208082188,-4.902974084,8.596755223,-14.97388835,6.050991079,8.143912632,-2.849673512]
["Ni-t_128","[CH]1[CH]N(CN1[CH][N][CH3])[CH3]",2.081656,2.062621,2.022891,1.395493,1.413416,72.0471,0.33236,0.16628,0.12691,0.03114,1.95836,1.93835,1.96052,1.19225,1.95735,1.07271,1.10402,1.0977,1.21161,0.98934,1.00281,0.99623,1.21946,1.07628,1.09298,1.10785,1.23044,0.33441,-0.523,-0.22629,-0.5025,-4.171838337,8.920763109,17.80233885,-15.10802928,6.329936216,4.98100809,6.939103472,-0.331353518,14.40724556,19.70711408,-15.22129107,4.993164841,6.806885232,-3.624772609]
["Ni-t_129","[CH]1[CH]N(CN1[CH]O)[CH3]",2.089163,2.060472,1.996156,1.390466,1.420924,72.23263,0.32439,0.13821,0.12837,0.0304,1.77174,1.91447,1.98134,1.37987,1.95693,1.0786,1.03132,1.13311,1.20653,0.99567,0.96345,1.03526,1.22195,1.0836,1.05788,1.12179,1.23482,0.37309,-0.51294,-0.23482,-0.46629,-6.914027544,2.645328018,6.626766644,-17.88574685,1.291397382,-0.364392547,1.450774882,-2.152472879,2.227790395,12.11986682,-18.0701758,0.151305839,1.880811878,-3.145594051]
["Ni-t_130","[CH]1[CH]N(CN1[CH]S)[CH3]",2.079657,2.06763,2.036177,1.3969,1.411952,71.80793,0.36172,0.17013,0.20669,0.04152,1.89905,1.91519,1.96574,1.3212,1.96216,1.07653,1.05428,1.122,1.21031,0.98943,0.97289,1.01976,1.22618,1.07663,1.06914,1.11694,1.23359,0.15246,-0.51188,-0.22653,-0.47993,-3.014372297,8.787224588,16.36010939,-14.0928756,6.73695489,5.859579821,7.016252061,-1.353746776,9.739176084,17.80898606,-14.35557639,6.462942609,7.622166304,-3.507464007]
["Ni-t_131","c1([cH][cH][cH][cH]n1)[CH][N][CH3]",2.041538,2.053003,2.036501,1.404796,1.405243,72.31403,0.29804,0.11385,0.12473,0.0304,1.91445,1.95101,1.95875,1.19134,1.95451,1.0784,1.08364,1.10976,1.22396,0.99388,0.97611,1.01388,1.21975,1.0788,1.07689,1.11034,1.22142,0.45843,-0.50359,-0.22203,-0.51163,-0.106115079,4.815534958,18.41978923,-11.06160133,12.11356976,10.34863576,12.76800998,-0.607733395,9.408111848,26.96322744,-11.36694518,10.56075171,12.8620549,-3.530358082]
["Ni-t_132","c1([cH][cH][cH]n1)[CH][N][CH3]",2.043007,2.029697,2.037855,1.407099,1.406529,72.87457,0.30758,0.12139,0.13337,0.04794,1.82337,1.95384,1.96774,1.23825,1.95227,1.06754,1.12975,1.11765,1.21465,0.98649,0.99118,1.04046,1.21268,1.06785,1.08949,1.13778,1.21474,0.44814,-0.52634,-0.24888,-0.54619,-0.068059735,3.89214207,20.06216551,-10.26035451,11.65949725,8.774749689,11.89071335,-0.011850526,9.34861637,29.95629138,-10.48652794,7.034885343,10.23748805,-4.554622575]
["Ni-t_133","c1([cH][cH][cH][cH]n1)[CH]O",2.041697,2.046571,2.016197,1.400227,1.412127,72.56787,0.28673,0.09947,0.12088,0.03,1.70956,1.93599,1.97305,1.39802,1.95348,1.08444,1.01573,1.134,1.21737,0.99992,0.94948,1.03804,1.22271,1.08521,1.05796,1.12003,1.22911,0.48857,-0.50737,-0.22858,-0.46819,-2.343834564,-1.694379284,9.387604821,-13.39765665,6.510360402,4.500821123,6.681329894,-2.307629119,-2.678782459,13.93423982,-13.71874849,5.178149769,7.363322194,-3.145771636]
["Ni-t_134","[CH]([N][CH3])C1[CH][CH][CH]O1",2.063446,2.042508,1.999331,1.398224,1.414927,72.43474,0.27835,0.09119,0.11487,0.0324,1.81559,1.96657,1.95887,1.28769,1.95429,1.08187,1.06752,1.11051,1.21728,0.99941,0.95817,1.02881,1.22257,1.08707,1.04004,1.11303,1.23131,0.49694,-0.48694,-0.22725,-0.49302,-4.645639763,-1.657408277,5.738834974,-15.74260567,5.717930734,3.549116866,6.442167635,-1.411962761,0.153076672,9.178793966,-16.0470045,4.05749221,6.707255469,-2.992202996]
["Ni-t_135","c1([cH][cH][cH][cH]n1)[CH]P[CH3]",2.081404,2.064411,2.035968,1.399582,1.409489,71.67512,0.32877,0.13963,0.21733,0.04314,1.94514,1.96392,1.938,1.256,1.96012,1.0758,1.09141,1.08275,1.22719,0.99098,1.00477,0.98945,1.22469,1.07855,1.08308,1.08378,1.21941,0.20476,-0.48068,-0.22813,-0.49314,-2.404806573,4.735467192,17.69272038,-13.39954671,10.05069778,8.075217857,10.75950923,-0.88184043,6.239432959,22.00087773,-13.64143926,8.41473528,10.92653168,-3.358375789]
["Ni-t_136","c1([cH][cH][cH][cH]n1)[CH]S",2.035283,2.061872,2.063375,1.40717,1.402833,71.92614,0.32673,0.12282,0.19761,0.0411,1.86043,1.94277,1.95317,1.31808,1.95867,1.0824,1.04009,1.12142,1.22195,0.99393,0.96216,1.02537,1.22359,1.07853,1.06461,1.11524,1.22589,0.2721,-0.5001,-0.22331,-0.48228,1.52514172,3.960457829,18.70696165,-9.560801346,12.86095927,11.95611683,13.16879685,-1.663609959,4.538865171,25.43088191,-9.86285956,12.68959695,14.01494702,-3.489079219]
["Ni-t_137","c1([cH][cH][cH]n1)[CH]O",2.045825,2.026411,2.017475,1.401418,1.413289,73.05871,0.29483,0.10577,0.13402,0.04683,1.56376,1.9435,1.98016,1.48612,1.95141,1.07076,1.08594,1.13103,1.21161,0.99132,0.97129,1.0585,1.21462,1.07349,1.08117,1.14249,1.21879,0.48688,-0.53175,-0.25378,-0.5165,-2.98880252,-1.250471807,11.66118462,-13.27070573,7.854745356,2.744971586,5.883617846,-1.40642875,-1.093206506,17.12341319,-13.48243639,1.405912937,4.72358278,-4.387038499]
["Ni-t_138","C1([CH][CH][CH][N]1)[CH]S",2.034081,2.033699,2.055225,1.408139,1.405812,72.69775,0.33159,0.12812,0.2021,0.05972,1.71224,1.94618,1.97596,1.41169,1.95583,1.06942,1.095,1.12359,1.21759,0.98631,0.97961,1.05171,1.21379,1.0674,1.08154,1.1433,1.21553,0.26766,-0.52437,-0.24933,-0.52237,0.962936685,3.602692415,20.84841169,-9.286726941,11.7661614,10.13779114,11.73622478,-0.801834788,5.234099188,28.20642453,-9.539964876,8.789686937,10.55785387,-4.569802669]
["Ni-t_139","C1([CH][CH][CH]O1)[CH]O",2.002581,2.034542,2.040509,1.41088,1.40427,72.68531,0.2635,0.08223,0.10939,0.03151,1.57085,1.95598,1.96998,1.53743,1.95309,1.09329,0.97842,1.13735,1.2283,1.00541,0.93275,1.04955,1.22539,1.08809,1.04189,1.12596,1.22329,0.52266,-0.49434,-0.23136,-0.4534,2.911391631,-8.095435601,11.01860685,-8.395783223,10.31872424,8.147035749,10.2703062,-3.000316073,-10.79162519,15.54909476,-8.841890749,9.31301208,11.61623169,-3.001955757]
["Ni-t_140","[CH]1[CH][CH]C(O1)[CH]S",2.082576,2.049586,2.001313,1.397726,1.416028,72.08193,0.30528,0.10176,0.18265,0.04472,1.71559,1.96223,1.96017,1.45722,1.95893,1.08173,1.04639,1.125,1.21862,0.99935,0.94426,1.04192,1.22441,1.08996,1.00077,1.12678,1.2332,0.3059,-0.46651,-0.22809,-0.48743,-5.584760561,-3.294200341,2.898538971,-16.76535284,5.40193866,3.663309881,6.352679689,-1.569264458,-9.000431151,3.476463131,-17.09738093,4.429182698,6.800142637,-2.708746689]
["Ni-t_141","C12[CH][CH][CH]C(N2CN([CH]1)[CH3])[N][CH3]",2.086202,2.042412,2.042999,1.397319,1.412866,72.05789,0.34261,0.13454,0.18062,0.07818,1.19245,1.9338,1.97683,1.90793,1.95483,1.0606,1.09725,1.14725,1.21028,0.97977,0.95934,1.07862,1.21224,1.06386,1.11557,1.14561,1.21798,0.29468,-0.55868,-0.24814,-0.53202,-3.745238842,9.151676749,22.1773919,-13.976534,7.374723424,4.148270317,7.461252032,0.176757017,15.39294266,33.09895998,-14.06517606,2.16724823,5.506680119,-4.537818485]
["Ni-t_142","C12[CH][CH][CH]C(N2CN([CH]1)[CH3])N([CH3])[CH3]",2.104546,2.0571,2.010667,1.39379,1.416477,71.87332,0.32436,0.13249,0.15084,0.03974,1.25103,1.93889,1.98185,1.89092,1.95559,1.06893,1.06816,1.16031,1.20912,0.98681,0.93197,1.07129,1.2187,1.07483,1.0525,1.144,1.23069,0.33266,-0.51791,-0.22717,-0.52283,-5.771843883,11.26912767,18.3249913,-16.64981005,7.256784174,4.491903578,5.451423471,0.989307166,18.21553536,19.57925327,-16.73510372,4.002099393,5.329131813,-3.839151988]
["Ni-t_143","C12[CH][CH][CH]C(N2CN([CH]1)[CH3])O",2.08946,2.038337,2.015458,1.39286,1.420526,72.44381,0.33405,0.12399,0.16929,0.07011,1.14201,1.93585,1.97758,1.94711,1.95277,1.06486,1.05898,1.15729,1.20416,0.98577,0.95973,1.08009,1.21335,1.07042,1.11306,1.13917,1.22172,0.34237,-0.5598,-0.25713,-0.50242,-6.957626312,2.699792749,11.86228212,-17.22085043,3.107671739,-1.654543694,1.171977209,-1.403936281,3.008191324,16.70107574,-17.26568978,-3.115916593,-0.111585711,-4.361897939]
["Ni-t_144","C12[CH][CH][CH]C(N2CN([CH]1)[CH3])P([CH3])[CH3]",2.066082,2.062459,2.074601,1.405667,1.403585,71.73686,0.36672,0.16607,0.24206,0.04171,1.4276,1.93679,1.97149,1.81582,1.96397,1.06968,1.05655,1.1531,1.21801,0.98312,0.93999,1.06999,1.21791,1.06789,1.04945,1.15555,1.22249,0.06427,-0.51204,-0.22931,-0.5135,1.67324914,13.33618138,25.91979001,-9.124553884,14.45486855,14.45486855,16.68455591,0.349679948,19.3728966,31.06287452,-9.325752415,11.35824476,12.42363751,-4.658678166]
["Ni-t_145","C12[CH][CH][CH]C(N2CN([CH]1)[CH3])S",2.075181,2.037987,2.050914,1.399844,1.412853,72.21626,0.36804,0.16487,0.23344,0.0929,1.28323,1.93226,1.97717,1.89018,1.96046,1.063,1.06695,1.154,1.21063,0.97993,0.95964,1.07829,1.21359,1.06321,1.10873,1.14726,1.2186,0.08974,-0.55442,-0.2494,-0.51165,-2.137832444,9.449610339,22.73724754,-12.43559157,6.704429792,5.254498911,6.582084167,-0.650175661,11.70140487,30.04797122,-12.52004187,3.656657648,5.133138477,-4.566302419]
["Ni-t_146","C12[CH][CH][CH]C(N2CN([CH]1)[CH3])S[CH3]",2.09195,2.054178,2.024226,1.396921,1.413244,71.88259,0.35526,0.15984,0.20525,0.04799,1.32123,1.9368,1.97891,1.87905,1.96015,1.07232,1.03475,1.15244,1.22276,0.98777,0.92602,1.07207,1.22306,1.07375,1.03839,1.15968,1.21715,0.15198,-0.50478,-0.22718,-0.49838,-3.422571317,8.646253212,17.98707842,-14.24036681,7.967299942,4.671874701,6.178381884,-1.226192191,11.83839658,19.02568904,-14.51977819,4.772006472,6.108383143,-3.974748742]
["Ni-t_147","[cH]1[cH]c(c2c([cH][cH]1)[cH][cH]n2)Cl",2.063094,2.035996,2.001787,1.398856,1.414844,72.44988,0.29727,0.123,0.14871,0.05009,1.24845,1.94628,1.98373,1.8844,1.95734,1.08103,1.00652,1.15964,1.21631,0.99769,0.9231,1.06809,1.22359,1.084,1.00639,1.13781,1.23233,0.35607,-0.47591,-0.23071,-0.47928,-4.365963576,-3.223707123,7.618969141,-15.41022115,5.895851781,3.789049707,6.297200902,-1.82100892,-1.113980852,8.733677905,-15.69413178,4.031670174,6.471247076,-3.171673994]
["Ni-t_148","[cH]1c(c2c([cH][cH]1)[cH][cH][cH]n2)Cl",2.063943,2.044092,2.013474,1.399016,1.412533,72.11761,0.29798,0.11916,0.15271,0.0469,1.32423,1.94446,1.98715,1.80888,1.95796,1.08251,0.99505,1.16022,1.21581,0.99697,0.92309,1.06413,1.22454,1.08379,1.01994,1.13655,1.23402,0.35551,-0.48953,-0.22699,-0.46941,-3.22697645,0.890348839,10.38172624,-14.36750661,7.236300993,5.416496892,7.516716386,-1.908032006,0.855358881,11.97969301,-14.64702467,5.912355294,8.115317001,-3.132743273]
["Ni-t_149","[cH]1[cH]c(c2c([cH][cH]1)[cH][cH]n2)F",2.060508,2.029077,1.981581,1.395513,1.420955,72.79512,0.27837,0.0881,0.10015,0.03753,1.1618,1.94263,1.98278,1.94666,1.95479,1.08419,1.00618,1.16433,1.21024,1.00292,0.92015,1.07146,1.22435,1.09164,0.99712,1.13506,1.23758,0.505,-0.4763,-0.23715,-0.48089,-6.942943205,-10.95610936,-0.736114411,-18.03480432,2.976771898,-1.041925134,3.579474545,-2.480575268,-12.62344673,-0.573991555,-18.33591185,-0.673441222,2.792154691,-2.842412594]
["Ni-t_150","[cH]1c(c2c([cH][cH]1)[cH][cH][cH]n2)F",2.0601,2.036198,1.988225,1.395609,1.419357,72.62473,0.27667,0.08804,0.10294,0.03378,1.20768,1.94132,1.98577,1.89726,1.95468,1.08537,0.99571,1.16398,1.21142,1.00256,0.91878,1.06817,1.22421,1.09097,1.01343,1.13466,1.23724,0.50915,-0.49103,-0.23199,-0.47257,-5.859793174,-8.432095344,2.444591962,-17.00069043,4.243127239,0.263918156,2.808075875,-2.467272056,-6.514556561,2.985181787,-17.29716004,0.900112267,3.922447038,-2.768511997]
["Ni-t_151","[CH]1C(C2C([CH][CH]1)[CH][CH][N]2)[N][CH3]",2.035492,2.058267,2.03965,1.40521,1.405299,72.36262,0.2912,0.10491,0.13377,0.02851,1.23047,1.88805,1.98262,1.89742,1.95588,1.08078,1.01877,1.14742,1.22251,0.99572,0.92053,1.06944,1.22373,1.07996,1.03599,1.15212,1.22147,0.48305,-0.50565,-0.22776,-0.4857,0.343490816,2.619246193,17.02215755,-10.60497924,11.4417701,10.1430685,11.72176883,-1.35199665,5.119116766,23.15112302,-10.91064877,10.7206833,12.29920165,-3.542502911]
["Ni-t_152","[cH]1[cH]c(c2c([cH][cH]1)[cH][cH]n2)[N][CH3]",2.044516,2.030453,2.04522,1.4071,1.405389,72.64625,0.30743,0.11034,0.14911,0.06073,1.13997,1.93959,1.97882,1.91387,1.9523,1.06681,1.11072,1.1388,1.21748,0.98506,0.95257,1.0778,1.21359,1.06624,1.08414,1.15021,1.21183,0.44143,-0.52873,-0.24713,-0.55015,0.154112063,5.016767375,21.81438866,-10.10223956,12.68398764,9.152488119,12.91352766,0.141594494,10.61423941,32.43331494,-10.27872801,7.202597431,11.22645197,-4.57436404]
["Ni-t_153","[CH]1C(c2c([CH][CH]1)[cH][cH][cH]n2)[N][CH3]",2.030855,2.034337,2.066879,1.408418,1.403278,72.40547,0.30793,0.10905,0.14751,0.06893,1.28629,1.93692,1.97852,1.769,1.95226,1.06733,1.10042,1.1327,1.22081,0.98452,0.95521,1.073,1.21422,1.06556,1.10369,1.15171,1.20948,0.4374,-0.54662,-0.24508,-0.5377,1.483379674,5.413102691,24.72857773,-8.77418995,13.88363804,10.13546685,13.91348681,0.013320782,11.40727776,36.19442288,-8.946987379,8.291861919,12.21818007,-4.595172271]
["Ni-t_154","[cH]1[cH]c(c2c([cH][cH]1)[cH][cH]n2)N([CH3])[CH3]",2.053609,2.043072,2.028918,1.403287,1.40827,72.32385,0.28597,0.10824,0.12802,0.03875,1.19857,1.94848,1.98412,1.89061,1.95284,1.07391,1.07114,1.15354,1.21622,0.99094,0.92609,1.07013,1.21941,1.0767,1.03937,1.14222,1.22633,0.45964,-0.50091,-0.22503,-0.53093,-2.145899085,5.92763328,18.14979176,-13.02577728,11.77559601,9.303796468,11.3699679,0.401353513,12.01419602,23.14378491,-13.22148133,8.832405936,10.69308667,-3.788752268]
["Ni-t_155","[cH]1c(c2c([cH][cH]1)[cH][cH][cH]n2)N([CH3])[CH3]",2.052467,2.052797,2.04164,1.402826,1.406283,71.99233,0.28575,0.10842,0.12299,0.03266,1.3636,1.94522,1.98551,1.72711,1.95318,1.07458,1.06526,1.15043,1.21502,0.99022,0.93244,1.06129,1.21883,1.07662,1.05632,1.13846,1.22844,0.47077,-0.51597,-0.22123,-0.52138,-1.375232718,7.983889424,20.63794986,-12.23724759,13.87313039,10.81683038,12.69857976,0.482572133,14.52369071,28.8145018,-12.47132262,10.62809232,12.24692253,-3.65303064]
["Ni-t_156","[CH]1C(C2C([CH][CH]1)[CH][CH][N]2)O",2.015455,2.055332,2.041389,1.412015,1.400194,72.55396,0.27566,0.09698,0.1225,0.02805,1.192,1.86766,1.9904,1.94706,1.95552,1.08766,1.00519,1.14628,1.22802,1.00172,0.91536,1.0718,1.22701,1.08576,0.98763,1.15966,1.21721,0.52032,-0.46697,-0.2342,-0.48269,2.468601122,-3.512570684,14.31039567,-8.643102484,14.96367813,13.79631814,15.2377607,-2.033481296,-2.698515139,19.75612261,-9.046734486,14.69030591,16.17403323,-3.36646502]
["Ni-t_157","[cH]1[cH]c(c2c([cH][cH]1)[cH][cH]n2)O",2.042591,2.02411,2.024724,1.402356,1.412481,72.99922,0.29456,0.10328,0.14105,0.0576,1.09106,1.93942,1.98215,1.9524,1.95084,1.06999,1.06751,1.15008,1.21093,0.99052,0.95149,1.07961,1.21496,1.07204,1.08677,1.14326,1.21798,0.47992,-0.53587,-0.25464,-0.51562,-2.446808955,-1.300965655,12.38475699,-12.72979399,6.25297588,3.010001062,6.305367945,-1.404967907,-1.106258714,18.03008481,-12.95371842,1.550097165,5.007518505,-4.431750469]
["Ni-t_158","[cH]1c(c2c([cH][cH]1)[cH][cH][cH]n2)O",2.035148,2.028298,2.043124,1.403216,1.410733,72.79015,0.29575,0.10074,0.1425,0.06218,1.16536,1.93597,1.98282,1.87652,1.94972,1.0708,1.06024,1.14695,1.21232,0.98985,0.95146,1.07737,1.21502,1.07143,1.10607,1.1455,1.21687,0.47964,-0.55566,-0.25178,-0.50774,-1.29174063,-0.985232116,14.22273943,-11.60791341,7.26218076,3.902267572,7.090023392,-1.50240013,-0.900296755,20.0156507,-11.79562487,2.571941979,5.955554338,-4.423708929]
["Ni-t_159","[cH]1[cH]c(c2c([cH][cH]1)[cH][cH]n2)O[CH3]",2.063026,2.035467,1.997965,1.398929,1.414671,72.5495,0.2784,0.09724,0.11592,0.04346,1.1638,1.945,1.98383,1.92079,1.95352,1.07861,1.04924,1.15457,1.21878,0.99697,0.92014,1.07011,1.22213,1.08437,1.01535,1.13958,1.22953,0.49463,-0.48424,-0.22763,-0.51695,-4.984260474,-0.299361176,9.384247015,-15.96874145,6.302039004,3.414301363,7.303450838,-0.694975483,1.655889703,13.24852827,-16.23745817,3.296428002,6.866753451,-3.26428192]
["Ni-t_160","[CH]1C2C(C([CH][CH][CH]1)[N][CH3])O[CH][CH]2",2.067697,2.039641,1.998266,1.397639,1.415028,72.39377,0.28341,0.09332,0.11853,0.04405,1.174,1.94687,1.97922,1.91314,1.95298,1.07904,1.03578,1.1568,1.21169,0.9969,0.9155,1.07214,1.22496,1.08486,1.02047,1.13956,1.23642,0.49069,-0.4965,-0.22775,-0.49905,-4.512517281,0.205901719,9.011619027,-15.46094718,6.008829309,3.531395356,6.656124699,-1.167562676,2.978569086,10.11733934,-15.75092708,3.518800603,6.487390398,-3.279132571]
["Ni-t_161","[cH]1c(c2c([cH][cH]1)[cH][cH][cH]n2)O[CH3]",2.062394,2.043981,2.00751,1.398587,1.412732,72.27496,0.27746,0.09715,0.11478,0.03977,1.2693,1.94423,1.98596,1.81058,1.9537,1.07944,1.03799,1.15201,1.21944,0.99645,0.92229,1.06409,1.2226,1.08391,1.03383,1.13639,1.23,0.50332,-0.49934,-0.22371,-0.50463,-4.032757648,1.803481938,13.46587138,-15.08828656,7.57952198,4.783076376,8.575684065,-0.780196361,5.583470401,15.92460804,-15.34034666,4.935926517,8.471022299,-3.269043465]
["Ni-t_162","[CH]1C(C2C([CH][CH]1)[CH][CH][N]2)P[CH3]",2.05324,2.066591,2.047532,1.403779,1.406754,72.0284,0.32605,0.13788,0.21769,0.03918,1.38959,1.89156,1.96151,1.83681,1.95771,1.07944,1.00251,1.13597,1.2326,0.99357,0.92492,1.06487,1.2312,1.07896,1.0129,1.16312,1.21223,0.2388,-0.48323,-0.23275,-0.4671,0.081783378,3.478237729,17.05815654,-10.96241145,10.72165469,9.67775415,11.01664086,-1.387550112,6.794615529,23.8969927,-11.27634215,10.59979726,11.85662575,-3.328341278]
["Ni-t_163","[cH]1[cH]c(c2c([cH][cH]1)[cH][cH]n2)P([CH3])[CH3]",2.027897,2.055203,2.08766,1.41353,1.39791,72.04402,0.32845,0.13588,0.21203,0.04059,1.40196,1.95114,1.97076,1.79335,1.95881,1.07426,1.05544,1.14568,1.22344,0.98784,0.938,1.06719,1.21842,1.07117,1.03886,1.15236,1.21903,0.20181,-0.49807,-0.22983,-0.51465,3.610573313,7.138942816,25.12626596,-7.179128557,21.55334952,16.00830721,17.02372507,-0.295946266,11.26192197,32.56294345,-7.476216891,15.94292067,17.07814273,-4.045927201]
["Ni-t_164","[cH]1c(c2c([cH][cH]1)[cH][cH][cH]n2)P([CH3])[CH3]",2.019857,2.065299,2.114271,1.415918,1.394279,71.64719,0.32981,0.12728,0.21132,0.03289,1.58502,1.95037,1.97077,1.61827,1.95921,1.07555,1.06048,1.13839,1.22529,0.98681,0.9449,1.05871,1.21793,1.07083,1.05407,1.15093,1.21829,0.21027,-0.51051,-0.22668,-0.51555,5.325351065,8.818956514,27.63235265,-5.512593774,23.8502683,16.74136439,21.23975768,-0.189018562,13.32549488,34.79861725,-5.776568405,18.3986183,19.48365839,-4.0772274]
["Ni-t_165","[CH]1C(C2C([CH][CH]1)[CH][CH][N]2)S",2.050489,2.070563,2.038202,1.404895,1.405947,72.11571,0.31913,0.12978,0.18688,0.03743,1.32073,1.83142,1.98738,1.89275,1.95938,1.08203,1.00451,1.14693,1.22583,0.99655,0.91516,1.06795,1.23092,1.08379,0.99989,1.16181,1.2195,0.3294,-0.48163,-0.22874,-0.47567,-0.525125468,2.186044037,15.01229196,-11.625902870000001,13.88096673,10.96483991,12.28432401,-1.621718019,4.629919383,21.62170419,-11.93788829,11.98559788,13.34277023,-3.246586138]
["Ni-t_166","[cH]1[cH]c(c2c([cH][cH]1)[cH][cH]n2)S",2.032642,2.030502,2.063121,1.408995,1.405305,72.61018,0.32976,0.1373,0.20048,0.07666,1.25217,1.94117,1.97881,1.87282,1.95629,1.06822,1.07493,1.14424,1.2175,0.98511,0.95617,1.07653,1.21364,1.06569,1.08327,1.14988,1.21489,0.24482,-0.53042,-0.2494,-0.52168,1.475225809,3.692620246,21.76566126,-8.795738644,11.9714789,10.37479853,11.88552886,-0.790832028,5.375520489,29.33414722,-9.009895257,8.824848833,10.57088286,-4.616421642]
["Ni-t_167","[cH]1c(c2c([cH][cH]1)[cH][cH][cH]n2)S",2.025532,2.036092,2.089768,1.410405,1.402863,72.20298,0.3288,0.13017,0.20529,0.08559,1.36355,1.93624,1.98164,1.77001,1.957,1.06907,1.06678,1.14237,1.21889,0.9838,0.95705,1.07373,1.21391,1.06501,1.10265,1.1511,1.21469,0.23131,-0.55006,-0.24637,-0.51413,3.108289209,4.970400033,25.20237037,-7.197746778,13.60460505,12.05682654,13.44125792,-0.816785841,6.758583905,33.03316807,-7.392764336,10.54061178,12.22378185,-4.6137359]
["Ni-t_168","[cH]1[cH]c(c2c([cH][cH]1)[cH][cH]n2)S[CH3]",2.046856,2.043314,2.039871,1.40569,1.406162,72.28551,0.31494,0.13313,0.17842,0.04723,1.30714,1.94586,1.97452,1.85439,1.95623,1.07695,1.03665,1.14149,1.2318,0.99229,0.9251,1.07137,1.21925,1.07664,1.02653,1.1607,1.20989,0.28212,-0.48975,-0.22634,-0.50264,-0.736332784,4.735686193,18.26536028,-11.65029418,12.91446328,9.553952702,11.15102213,-1.260309909,5.75645671,20.2698594,-11.98384085,9.665021972,11.18950732,-3.754116226]
["Ni-t_169","[cH]1c(c2c([cH][cH]1)[cH][cH][cH]n2)S[CH3]",2.044902,2.052032,2.055649,1.406039,1.403809,71.93555,0.31632,0.12635,0.18083,0.03876,1.42235,1.94444,1.9798,1.73864,1.95606,1.0783,1.02768,1.14226,1.23133,0.99143,0.92293,1.06509,1.22486,1.07669,1.04355,1.15618,1.21306,0.29035,-0.5052,-0.22256,-0.4954,0.534280839,6.737443093,20.79976021,-10.4400533,13.30171225,11.2122169,12.54867515,-1.283766233,7.039902913,25.42769039,-10.81220438,11.5992588,12.96775143,-3.700934753]
["Ni-t_170","[cH]1c(c2c([cH][cH]1)[cH][cH]n2)Cl",2.071876,2.018463,1.988206,1.399148,1.418172,72.89761,0.29701,0.12095,0.15675,0.07154,1.22698,1.93747,1.98624,1.87318,1.95581,1.07117,1.06276,1.15325,1.20888,0.9919,0.95124,1.07265,1.21852,1.0764,1.03631,1.13724,1.22717,0.36884,-0.49308,-0.25224,-0.5121,-6.073255134,-1.236916337,9.180132444,-16.43859709,6.076129129,0.474341084,2.945174259,-1.164595809,0.205114194,14.74433892,-16.60961239,-1.128909315,3.306450592,-4.186909873]
["Ni-t_171","[cH]1c(c2c([cH][cH]1)[cH][cH]n2)F",2.070592,2.009698,1.968873,1.396325,1.424217,73.24048,0.27407,0.08923,0.11426,0.05984,1.13785,1.92883,1.98663,1.94169,1.95385,1.07395,1.05863,1.16285,1.20103,0.99659,0.9477,1.07629,1.22064,1.083,1.03616,1.13103,1.23264,0.51017,-0.49839,-0.25927,-0.51279,-8.571509241,-8.308530467,2.207967354,-18.94419934,1.394489745,-4.895274536,1.522132809,-1.701763822,-9.59698922,2.867720073,-19.13017699,-6.320428812,-0.229044288,-3.927942771]
["Ni-t_172","[cH]1c(c2c([cH][cH]1)[cH][cH]n2)N([CH3])[CH3]",2.022267,2.026565,2.061671,1.409845,1.404801,72.70116,0.28942,0.10807,0.13194,0.05565,1.19318,1.94176,1.98602,1.87149,1.95226,1.06937,1.06246,1.14313,1.22053,0.98584,0.95542,1.07457,1.21418,1.06643,1.11906,1.14457,1.20979,0.4645,-0.55639,-0.24827,-0.51231,2.318221488,3.405687533,23.15825592,-7.962924315,12.02866703,9.372870886,11.74058597,-0.865053283,7.561577704,32.59154598,-8.185000104,7.808069907,10.50511981,-4.535704404]
["Ni-t_173","[cH]1[cH]c(c2c([cH][cH]1)[cH][cH]n2)O",2.042612,2.024115,2.024708,1.40235,1.412487,72.99916,0.29456,0.10328,0.14105,0.0576,1.09105,1.93942,1.98215,1.9524,1.95084,1.06999,1.06751,1.15008,1.21093,0.99052,0.95149,1.07961,1.21497,1.07204,1.08678,1.14325,1.21799,0.47992,-0.53588,-0.25464,-0.51561,-2.446839075,-1.300963145,12.3847595,-12.72979148,6.249877863,3.010003572,6.305370455,-1.404965397,-1.106255577,18.03008732,-12.95371591,1.550099675,5.007521015,-4.431747959]
["Ni-t_174","[cH]1c(c2c([cH][cH]1)[cH][cH]n2)O[CH3]",2.070917,2.015258,1.987753,1.400533,1.417399,72.9927,0.27592,0.09871,0.12653,0.06688,1.14618,1.93594,1.98577,1.91262,1.95302,1.06984,1.09574,1.14739,1.21098,0.99165,0.94952,1.07486,1.2175,1.07631,1.04596,1.14019,1.22331,0.49415,-0.50173,-0.25159,-0.54013,-5.635159027,-1.094647269,11.04388735,-15.98031712,6.720115032,0.328064738,5.946441638,-0.25414908,2.917619668,13.57400892,-16.13872512,-1.480108464,3.901750503,-4.241885396]
["Ni-t_175","c12c(c([cH][cH][cH]1)[N][CH3])O[CH][CH]2",2.086051,2.013831,1.978355,1.397642,1.421873,72.80176,0.28435,0.09469,0.12902,0.08305,1.20744,1.92989,1.97337,1.87057,1.95098,1.06843,1.08112,1.16406,1.19052,0.99065,0.95114,1.07879,1.21889,1.07678,1.07211,1.12209,1.23375,0.47223,-0.52039,-0.25743,-0.52028,-7.200965905,-1.706231066,5.784363335,-17.45934439,4.850319092,-1.936300704,-1.936300704,-0.83879701,1.403684022,8.360312592,-17.6398947,-3.940201806,2.38671044,-4.291437978]
["Ni-t_176","[cH]1c(c2c([cH][cH]1)[cH][cH]n2)P([CH3])[CH3]",2.074591,2.03968,2.037254,1.400554,1.41349,72.49982,0.33932,0.13554,0.21503,0.05627,1.38859,1.94881,1.97346,1.77452,1.95657,1.06387,1.06349,1.15209,1.21574,0.98267,0.96567,1.07146,1.21208,1.06622,1.10983,1.13742,1.21566,0.20544,-0.54524,-0.24999,-0.51225,-2.986144387,6.433577651,18.83365843,-13.23542837,7.040461397,5.043837529,7.013641619,-0.473657098,11.10386475,27.57134613,-13.39336009,3.615618494,5.725959724,-4.523041879]
["Ni-t_177","[cH]1[cH]c(c2c([cH][cH]1)[cH][cH]n2)S",2.03271,2.030429,2.063049,1.40897,1.405316,72.61187,0.32975,0.1373,0.20048,0.07666,1.25212,1.94118,1.97883,1.87285,1.95629,1.06821,1.07484,1.14429,1.21745,0.98511,0.95618,1.07653,1.21367,1.06569,1.08332,1.14984,1.21494,0.24481,-0.53047,-0.24944,-0.52159,1.475225809,3.692620246,21.76566126,-8.795738644,11.9714789,10.37422122,11.88552886,-0.790832028,5.375520489,29.33414722,-9.009895257,8.824848833,10.57088286,-4.616421642]
["Ni-t_178","[cH]1c(c2c([cH][cH]1)[cH][cH]n2)S[CH3]",2.057577,2.026245,2.02558,1.405486,1.409498,72.7203,0.32036,0.13106,0.18159,0.06419,1.28474,1.93784,1.97749,1.84583,1.9542,1.06815,1.08958,1.1333,1.22513,0.98686,0.95214,1.07625,1.21474,1.06948,1.05433,1.16172,1.20319,0.29575,-0.50518,-0.248,-0.53223,-1.904561876,3.993636793,19.15406504,-12.21148893,9.970644442,6.99236903,9.7373676,-0.817520028,5.734380908,25.42446499,-12.45244649,5.433151008,8.023882519,-4.560253222]
["Ni-t_179","c12c(c([cH][cH][cH]1)N([CH3])[CH3])O[CH][CH]2",2.061478,2.042464,2.009328,1.399644,1.413049,72.2614,0.26022,0.08891,0.10799,0.03066,1.25094,1.95616,1.9859,1.84206,1.95345,1.08125,1.0247,1.14171,1.22184,0.99736,0.92474,1.06663,1.22148,1.08408,1.0319,1.14796,1.2245,0.51992,-0.50394,-0.22858,-0.4857,-3.07684531,-0.066753886,9.243162059,-14.13242379,6.57333354,4.09324773,7.080221058,-1.508230953,2.627949129,10.36201741,-14.44280091,4.456733525,7.342535926,-3.133439809]
["Ni-t_180","[CH]1[CH]C(C2C([CH][CH]1)[CH][CH]O2)O",1.99822,2.029312,2.045594,1.411893,1.403658,72.77072,0.267,0.08841,0.1099,0.04139,1.13731,1.94685,1.98168,1.95257,1.95161,1.09031,0.97945,1.14586,1.22723,1.00321,0.91548,1.07304,1.22465,1.08479,1.03077,1.1521,1.22146,0.5189,-0.50427,-0.23454,-0.45886,3.364102445,-6.827307545,12.79784117,-7.729357563,10.68387984,8.252933081,10.5141798,-2.668835798,-8.869220065,17.65891202,-8.150177691,8.896341675,11.32715414,-3.323209501]
["Ni-t_181","[CH]1[CH]c2c(c([cH][cH][cH]2)O)O1",1.987356,2.015739,2.067961,1.415196,1.402615,72.95859,0.26493,0.08839,0.12631,0.06865,1.12674,1.94128,1.98422,1.92009,1.94952,1.08027,1.03199,1.14202,1.22061,0.99586,0.94614,1.07793,1.21947,1.07377,1.08199,1.14912,1.21195,0.52232,-0.53257,-0.25729,-0.49166,4.945229352,-6.396319872,17.23313582,-5.465376784,12.18481222,7.998443891,11.61580749,-2.057839351,-7.411826835,23.10711825,-5.772244861,6.802955137,10.77267627,-4.390794147]
["Ni-t_182","[CH]1[CH]c2c(c([cH][cH][cH]2)Cl)O1",2.022517,2.034594,2.031279,1.408482,1.40634,72.36366,0.26519,0.10232,0.13065,0.04339,1.26792,1.9536,1.98702,1.86926,1.95836,1.08985,0.99468,1.13749,1.22972,1.00427,0.91539,1.06529,1.22776,1.09112,0.97003,1.15586,1.22497,0.41843,-0.4572,-0.23088,-0.46704,0.380892295,-6.46992303,9.903218493,-10.99143378,10.09597074,8.008941505,10.49872548,-2.241792025,-5.80884752,10.3130139,-11.4175319,9.187468036,11.7405113,-2.729185317]
["Ni-t_183","[CH]1[CH]c2c(c([cH][cH][cH]2)F)O1",2.005159,2.026361,2.0241730000000002,1.413162,1.404296,72.74992,0.23949,0.07427,0.08854,0.03195,1.1798,1.94891,1.98745,1.93805,1.9559,1.0966,0.9848,1.138,1.23483,1.00956,0.90919,1.06888,1.22879,1.09493,0.96864,1.15827,1.21994,0.55373,-0.45728,-0.23457,-0.46919,1.968510793,-11.14434856,8.256968598,-9.485991486,11.13920737,9.085964529,11.36531177,-2.771293121,-12.28277971,9.159696954,-9.977469868,10.59494787,12.9544388,-2.688057057]
["Ni-t_184","[CH]1[CH]c2c(c([cH][cH][cH]2)O[CH3])O1",2.0261,2.031949,2.020461,1.406264,1.408405,72.5033,0.24616,0.08175,0.09989,0.03912,1.19312,1.95208,1.9867,1.89424,1.9543,1.08917,1.00222,1.14253,1.22238,1.00369,0.91288,1.06753,1.22769,1.08911,1.00457,1.14693,1.23073,0.54988,-0.48645,-0.22998,-0.47162,-0.127825042,-5.130373668,10.60943958,-11.38010595,8.908841674,6.345175297,9.181697455,-2.072842488,-4.21939481,9.870172561,-11.76859739,7.149290456,10.10557855,-2.972525538]
["Ni-t_185","[CH]1[CH]C(C2C([CH][CH]1)[CH][CH]O2)P[CH3]",1.989126,2.047279,2.121656,1.421673,1.393446,71.87029,0.31495,0.11884,0.19265,0.06298,1.35249,1.95053,1.98252,1.84682,1.95007,1.08335,1.0108,1.14798,1.22576,0.99389,0.92128,1.06943,1.23363,1.07539,1.03359,1.15004,1.21858,0.22468,-0.49361,-0.23633,-0.48344,7.697865973,0.002591616,24.14846733,-3.291001295,18.50789917,17.55555234,18.57265192,-0.974372428,1.037813689,30.63932409,-3.680415176,18.08665798,19.29625253,-3.910943525]
["Ni-t_186","c12c(c([cH][cH][cH]1)P([CH3])[CH3])O[CH][CH]2",1.991329,2.058076,2.116449,1.422122,1.391549,71.9292,0.31155,0.11051,0.18385,0.03021,1.41556,1.95956,1.97731,1.77162,1.95885,1.08369,1.0254,1.14146,1.23123,0.99382,0.93549,1.06499,1.22071,1.07608,1.02623,1.15286,1.21414,0.27735,-0.48563,-0.23318,-0.49699,7.709556484,2.61105656,26.00384497,-3.361602445,23.03127363,19.87850023,20.84730037,-0.961922629,4.851166858,32.98193188,-3.696793187,20.57951048,21.60141679,-3.85193876]
["Ni-t_187","[CH]1[CH]C(C2C([CH][CH]1)[CH][CH]O2)S",1.998437,2.042025,2.08613,1.416689,1.397895,72.17441,0.30554,0.12042,0.17063,0.06027,1.27522,1.95217,1.97667,1.88522,1.95849,1.08688,0.98668,1.14688,1.23275,0.99698,0.92147,1.07081,1.22321,1.07836,1.03385,1.15522,1.21756,0.28904,-0.50078,-0.23056,-0.46905,5.943831196,-1.321366632,20.56465732,-5.122947714,15.38603692,14.28657665,15.4541594,-2.034186617,-2.110479283,26.73001837,-5.537669073,14.86851059,16.26539178,-3.635278382]
["Ni-t_188","[CH]1[CH]c2c(c([cH][cH][cH]2)S)O1",2.099332,2.02513,1.988974,1.39832,1.419582,72.51125,0.30486,0.11724,0.18358,0.0885,1.29259,1.94705,1.98226,1.8354,1.95714,1.06839,1.07905,1.1523,1.21104,0.99012,0.9527,1.07429,1.21711,1.07711,1.04141,1.13963,1.22544,0.28235,-0.49985,-0.25195,-0.52719,-7.122652657,-1.519389963,10.66062306,-17.44292685,5.004775031,-0.661696745,-0.661696745,-0.766403063,1.696981568,10.59002191,-17.60608572,-2.369647188,2.20697777,-4.117174686]
["Ni-t_189","[CH]1[CH]c2c(c([cH][cH][cH]2)S[CH3])O1",2.0643,2.043035,2.011341,1.399731,1.413722,72.21233,0.29062,0.10973,0.15567,0.03691,1.33017,1.94436,1.97978,1.83713,1.9574,1.08199,1.01552,1.16489,1.20127,0.99868,0.91509,1.07099,1.22569,1.0869,0.9994,1.13453,1.24418,0.35335,-0.48021,-0.2286,-0.47943,-3.663472406,-2.039595753,9.366935896,-14.82097044,6.941979977,4.293360669,7.289495015,-1.735328704,-0.363723621,6.877961407,-15.11655902,5.143316689,7.567940028,-3.001242278]
["Ni-t_190","[CH]1[CH]N(CN1c1[cH][cH][cH][cH]n1)[CH3]",2.091075,2.060436,2.015625,1.394892,1.414215,72.0509,0.33027,0.1405,0.1555,0.03458,1.78873,1.97279,1.92916,1.35775,1.95718,1.07118,1.12784,1.08548,1.21473,0.98827,1.0323,0.96527,1.21964,1.07499,1.1301,1.07417,1.22781,0.33115,-0.52275,-0.22387,-0.51551,-4.498673783,10.35456071,19.79404053,-15.38802738,6.607174527,4.894569842,7.289110352,-0.190008773,15.84857203,22.86722557,-15.47925666,4.696786848,6.902855356,-3.670095774]
["Ni-t_191","C12[CH]N(CN1c1c([cH][cH][cH]n1)[CH][CH]2)[CH3]",2.083183,2.056775,2.017966,1.395881,1.413733,72.11932,0.32738,0.11558,0.17825,0.03561,1.46088,1.94102,1.96648,1.67964,1.95704,1.0718,1.05504,1.1496,1.21387,0.98915,0.93974,1.06072,1.22024,1.07561,1.06112,1.13351,1.22903,0.33578,-0.5147,-0.22824,-0.50655,-4.29186343,8.239161747,17.55651682,-15.06558074,6.298128362,4.670630976,6.876814946,-0.446132627,13.10245524,19.40510732,-15.29253667,4.471680813,6.502440598,-3.703339999]
["Ni-t_192","[CH]1[CH]N(CN1c1[cH][cH][cH]n1)[CH3]",2.074345,2.0392,2.037521,1.398127,1.413975,72.50852,0.34195,0.17774,0.13439,0.0541,1.25287,1.97977,1.93117,1.85597,1.95461,1.06247,1.14792,1.08181,1.21017,0.98182,1.07683,0.96027,1.21223,1.06547,1.14958,1.11726,1.21757,0.31283,-0.56584,-0.24929,-0.51925,-3.712895721,7.98272853,20.05205444,-13.94321259,6.2215803,4.13185089,6.10552358,-0.414185465,12.6357064,29.30607744,-13.96825337,2.592744563,4.776136743,-4.609895538]
["Ni-t_193","C12[CH][CH]C3C(N2CN([CH]1)[CH3])[N][CH][CH]3",2.067642,2.035939,2.027258,1.398988,1.414057,72.6105,0.33432,0.12366,0.18494,0.05554,1.16648,1.94066,1.97721,1.93399,1.95516,1.06457,1.05873,1.15428,1.20993,0.98447,0.96206,1.07817,1.21336,1.06698,1.09872,1.13816,1.21796,0.3238,-0.53763,-0.25608,-0.50421,-3.725193662,4.522620192,17.8458598,-13.99166075,6.201190617,3.792558743,5.857457582,-0.940112264,7.48807683,25.14226872,-14.0898372,2.32871722,4.544704152,-4.554406712]
["Ni-t_194","c1([cH][cH][cH]n1)c1[cH][cH][cH][cH]n1",2.052944,2.030365,2.030666,1.40581,1.407228,72.78298,0.303,0.11511,0.14017,0.05019,1.81366,1.94734,1.97255,1.24685,1.95289,1.06747,1.10503,1.14831,1.21591,0.98623,0.98539,1.0421,1.21328,1.0682,1.10332,1.11834,1.21588,0.45184,-0.52226,-0.24511,-0.55308,-0.817361268,4.103978778,19.80266753,-11.08447469,11.55164961,8.10854554,11.85688114,-0.046935866,9.478471406,29.85356548,-11.28419042,6.30425537,10.15239205,-4.511583547]
["Ni-t_195","[CH]1[CH][CH]C(O1)c1[cH][cH][cH][cH]n1",2.058136,2.041394,2.004583,1.398804,1.413544,72.42712,0.27601,0.10239,0.1062,0.03413,1.71951,1.94486,1.98526,1.36922,1.95423,1.08119,1.04375,1.13512,1.21633,0.99816,0.95159,1.03381,1.22301,1.08546,1.05344,1.11028,1.23357,0.50427,-0.49796,-0.22485,-0.49226,-3.894466995,-0.145778103,9.849662397,-14.92974679,6.476388893,4.145866326,7.126193068,-1.292545725,2.307524953,11.33564937,-15.29708988,4.51632313,7.356823701,-3.119816567]
["Ni-t_196","[cH]1c2c(c3c([cH][cH]1)[cH][cH]n3)O[CH][CH]2",2.061421,2.032231,1.990395,1.398007,1.417288,72.68757,0.27108,0.08972,0.11348,0.03752,1.14426,1.94545,1.98348,1.95631,1.95438,1.0807,1.02685,1.15816,1.21449,0.99993,0.92,1.07257,1.22342,1.08764,0.99844,1.14114,1.23301,0.5014,-0.4756,-0.23416,-0.49606,-5.684812011,-4.847496552,2.252804198,-16.66536101,3.8652928,1.403699082,4.665565716,-1.506878041,-4.211328169,2.815562696,-16.97267273,1.533568551,4.830812316,-3.170931649]
["Ni-t_197","[CH]1[CH][CH]C(O1)c1[cH][cH][cH]n1",2.069994,2.019165,1.988783,1.39976,1.417058,73.0487,0.28075,0.09463,0.1298,0.05537,1.14098,1.94161,1.98342,1.91696,1.9531,1.07031,1.08471,1.15312,1.21064,0.99181,0.94541,1.07687,1.21673,1.07625,1.05273,1.13917,1.22504,0.49853,-0.50914,-0.24881,-0.53512,-5.70266718,-1.302119646,10.9175859,-16.058225,6.307952659,0.594637889,3.06946391,-0.671572497,1.849661654,15.8054326,-16.21172273,-0.99837343,3.454403017,-4.210974881]
["Ni-c_031","[CH]([CH]F)Cl",2.01515,2.031462,2.025334,1.411616,1.405138,72.50271,0.26759,0.10924,0.10741,0.03924,1.22245,1.95423,1.98447,1.94015,1.95962,1.09763,0.96291,1.14237,1.23317,1.00961,0.90708,1.0687,1.22824,1.09559,0.95516,1.1557,1.22425,0.4128,-0.44623,-0.23189,-0.45079,1.398075965,-11.68322528,6.469641278,-10.21645831,10.80283879,9.246948454,10.93119722,-3.329879305,-15.1451101,3.001669612,-10.78118593,11.1956042,13.1547971,-2.417291512]
["Ni-c_032","[CH]([CH]F)S",1.97784,2.02316,2.098524,1.42409,1.395168,72.67865,0.30989,0.1306,0.15782,0.08416,1.18262,1.94327,1.98518,1.94694,1.95702,1.08041,1.03865,1.13983,1.22867,0.99304,0.95098,1.07804,1.21736,1.07077,1.06259,1.15616,1.20716,0.29481,-0.51326,-0.25726,-0.50326,8.915139992,-3.479122518,24.98156404,-1.479467149,18.1042816,16.82221654,17.92847526,-1.473876035,-3.306798232,31.85845993,-1.797840623,15.65902259,17.10220272,-4.545100111]
["Ni-c_033","[CH]([CH]F)S[CH3]",1.999104,2.045778,2.066163,1.41785,1.396709,72.31811,0.29665,0.13044,0.11108,0.04092,1.41797,1.92707,1.96863,1.79054,1.96382,1.09245,1.00294,1.15854,1.19992,1.00322,0.91897,1.07503,1.21949,1.08768,0.97474,1.1291,1.24913,0.34923,-0.45685,-0.23507,-0.46881,5.100186044,-4.79117753,16.36958793,-6.28218145,17.44975604,15.78996197,17.02243114,-2.591202143,-6.637935067,5.583776626,-6.791813697,17.41140137,18.8148689,-3.135802385]
["Ni-c_034","[CH]([CH]O)[N][CH3]",2.017038,2.057028,2.044964,1.411927,1.399831,72.41175,0.28838,0.0981,0.11863,0.02671,1.36623,1.89695,1.98385,1.7679,1.95484,1.08806,1.02439,1.1394,1.2282,1.00186,0.92148,1.06209,1.22329,1.08704,0.98713,1.15443,1.21872,0.49481,-0.464,-0.22719,-0.4954,2.31190811,-1.767708848,14.65644234,-8.983337779,16.87538798,14.54735349,16.15569613,-1.444140219,0.704550658,20.4001882,-9.382673847,15.63727498,17.21748196,-3.142626556]
["Ni-c_035","[CH]([CH][N][CH3])P[CH3]",2.041638,2.069677,2.070244,1.40818,1.401228,71.74244,0.33255,0.21345,0.13968,0.03522,1.95112,1.92738,1.95581,1.26693,1.96038,1.07984,1.08348,1.08482,1.21705,0.99304,0.98848,1.00466,1.22541,1.07817,1.07085,1.08558,1.22728,0.21467,-0.47833,-0.22984,-0.48114,1.26945524,4.1249282,16.35171143,-9.772033762,14.14049922,13.33981152,14.43324519,-1.369334124,2.645915368,18.17391638,-10.0939558,14.22188538,15.45501972,-3.570071308]
["Ni-c_036","[CH]([CH][N][CH3])S",2.061264,2.072781,2.037376,1.4031,1.406772,71.84901,0.32933,0.13674,0.17966,0.03558,1.25605,1.87189,1.98485,1.95154,1.95961,1.08177,1.00546,1.15521,1.22473,0.9964,0.9115,1.07182,1.22551,1.08496,0.99542,1.16141,1.22177,0.28899,-0.48011,-0.22355,-0.48343,-1.349984853,3.46791017,15.45155147,-12.56958567,13.85362549,10.87555277,12.67346932,-1.25253757,5.117930772,23.19192874,-12.92091597,11.69714596,13.72307518,-3.01614564]
["Ni-c_037","[CH]([CH][N][CH3])Cl",1.990381,2.018813,2.081894,1.419009,1.398796,72.71277,0.3101,0.12734,0.16187,0.08796,1.15019,1.93358,1.98174,1.95457,1.95536,1.07326,1.06146,1.13384,1.23043,0.98869,0.95146,1.0793,1.21717,1.06834,1.06554,1.16391,1.19876,0.33122,-0.51271,-0.25452,-0.51527,6.38211932,1.665735963,26.04314969,-3.855151611,16.36799343,13.31186662,16.53529889,0.11890436,6.706251453,37.05760807,-4.127177196,11.79339156,14.59119008,-4.578208166]
["Ni-c_038","[CH]([CH][N][CH3])F",1.973388,2.008716,2.083283,1.42499,1.39661,73.06452,0.28999,0.0973,0.11887,0.07271,1.26876,1.91534,1.99093,1.80609,1.95148,1.07862,1.07339,1.12996,1.23244,0.9924,0.961,1.07298,1.21777,1.07017,1.08039,1.16416,1.19204,0.48318,-0.52337,-0.26213,-0.5301,8.384555814,-3.625179863,24.97892599,-1.950083961,9.849284636,14.31479326,9.326147119,-0.65059923,0.319084442,34.53814538,-2.229280103,13.01762341,14.01032039,-4.549803926]
["Ni-c_039","[CH]([CH]N([CH3])[CH3])[N][CH3]",2.077493,2.030495,2.02441,1.403071,1.411155,72.50834,0.29986,0.10999,0.13381,0.05727,1.95538,1.97574,1.95081,1.10798,1.95044,1.06313,1.12431,1.15253,1.20509,0.98257,1.01767,1.01915,1.2123,1.06658,1.13547,1.101,1.22102,0.45175,-0.54128,-0.25011,-0.56194,-2.909221701,5.541951202,20.87419294,-13.11488056,10.36573164,6.542823376,10.96013861,0.524425167,13.66952536,28.25808931,-13.21121652,3.969566136,8.351443994,-4.59148816]
["Ni-c_040","[CH]([CH][N][CH3])O[CH3]",1.99172,2.01507,2.092269,1.419314,1.399458,72.69344,0.29182,0.098,0.13132,0.07495,1.24888,1.93852,1.97674,1.81211,1.95182,1.07283,1.09636,1.13392,1.21967,0.98727,0.95804,1.07448,1.21673,1.06621,1.10946,1.15143,1.20635,0.46929,-0.55004,-0.25459,-0.53917,6.306991313,0.270869712,26.05825009,-3.915839985,15.15925794,12.22479779,15.20829973,-0.234738941,5.544776252,36.34462744,-4.141101643,9.926523587,12.9439117,-4.575761504]
["Ni-c_041","[CH]([CH]P([CH3])[CH3])[N][CH3]",2.089492,2.045075,2.037788,1.399611,1.413843,72.3601,0.35166,0.20632,0.13814,0.04529,1.91293,1.96734,1.95693,1.25762,1.95544,1.06146,1.14858,1.09469,1.21429,0.98022,1.03628,1.00632,1.20945,1.06471,1.11616,1.1439,1.21375,0.20122,-0.55483,-0.25037,-0.53633,-4.041421679,8.861545618,20.56824605,-14.23466839,7.805985946,5.703890825,7.97268084,0.311786501,14.54563034,31.58481035,-14.28478699,4.1007904,6.418111412,-4.540970467]
["Ni-c_042","[CH]([CH][N][CH3])S[CH3]",2.034183,2.031241,2.063188,1.409062,1.404832,72.52685,0.33197,0.15764,0.15359,0.06655,1.75235,1.92399,1.97825,1.39218,1.95397,1.06694,1.11509,1.13024,1.19832,0.98415,0.99616,1.04422,1.20567,1.06607,1.09237,1.13583,1.22591,0.28144,-0.53642,-0.24824,-0.52741,1.615097788,5.706085855,23.9855375,-8.682326252,13.31434779,10.81105039,13.70454481,0.072047561,11.46967296,34.86738419,-8.855815824,8.948946465,11.97879379,-4.557699884]
["Ni-c_043","[CH]([CH]N([CH3])[CH3])Cl",2.017278,2.046061,2.065572,1.412015,1.400087,72.01847,0.28841,0.11306,0.14948,0.03933,1.35201,1.95982,1.98542,1.78845,1.95657,1.08315,1.02251,1.14383,1.22551,0.99682,0.92448,1.06398,1.22338,1.08335,0.99473,1.15197,1.22335,0.36295,-0.46978,-0.22707,-0.49059,2.587169764,1.852801086,19.37596136,-8.629314207,16.89305615,14.45420025,15.57895232,-0.562530084,1.750366354,13.19146753,-8.988042849,15.09844155,16.25603623,-3.224846054]
["Ni-c_044","[CH]([CH]N([CH3])[CH3])F",1.99464,2.039155,2.061408,1.418065,1.396592,72.49848,0.26897,0.08416,0.09952,0.02845,1.44662,1.95801,1.98518,1.66029,1.95315,1.08974,1.03227,1.13068,1.23022,1.0019,0.93121,1.05592,1.22263,1.08596,1.00077,1.15008,1.21775,0.51287,-0.47114,-0.23001,-0.49812,4.986737256,-2.617560073,18.20781635,-6.289942494,18.69461728,16.17601992,17.31920572,-1.106923247,0.120777477,9.871953434,-6.731405192,17.11724727,18.25902682,-3.218467414]
["Ni-c_045","[CH]([CH]N([CH3])[CH3])O",2.053146,2.029941,2.037299,1.409905,1.404259,72.6591,0.29025,0.09192,0.14052,0.05449,1.53658,1.95535,1.97712,1.50302,1.94835,1.06914,1.11869,1.15516,1.21197,0.98763,0.97004,1.0637,1.2131,1.06967,1.08235,1.12939,1.21423,0.49345,-0.51374,-0.2527,-0.57148,0.596858647,1.259634081,20.36479978,-9.670369612,14.10497839,11.26490829,14.45935588,0.312445387,7.235123784,31.90512974,-9.858875499,9.034375049,12.39598502,-4.600049279]
["Ni-c_046","[CH]([CH]N([CH3])[CH3])O[CH3]",2.01339,2.045804,2.061858,1.411748,1.400052,72.22368,0.26793,0.09548,0.10839,0.03145,1.84049,1.96371,1.98094,1.24458,1.95214,1.08259,1.0718,1.1082,1.22821,0.99571,0.96665,1.02218,1.22223,1.07978,1.06526,1.12144,1.21915,0.51091,-0.50188,-0.22518,-0.50653,3.090376936,2.856487016,20.73893442,-7.877562247,16.64695739,13.43632883,15.10969657,-0.293456307,7.89233697,31.10216355,-8.246509889,13.64724812,15.23913808,-3.448120387]
["Ni-c_047","[CH]([CH]P([CH3])[CH3])N([CH3])[CH3]",2.02127,2.06455,2.11482,1.416523,1.394585,71.58797,0.32295,0.21019,0.11838,0.03012,1.74854,1.96758,1.96876,1.45594,1.95741,1.07631,1.12362,1.06828,1.22885,0.98673,1.04712,0.95722,1.21855,1.06999,1.14664,1.06411,1.21267,0.21572,-0.51022,-0.22802,-0.5134,5.967244221,9.049216916,28.92478542,-4.800127705,20.87536576,20.87536576,23.18543777,-0.417005495,12.16048805,36.31656959,-5.252232345,18.16001515,19.14413595,-4.008769824]
["Ni-c_048","[CH]([CH]N([CH3])[CH3])S",2.093901,2.035116,2.025078,1.402697,1.411588,72.18133,0.32246,0.11993,0.20348,0.07792,1.45293,1.9536,1.98061,1.68052,1.95494,1.06317,1.10975,1.15635,1.20973,0.98245,0.9637,1.07092,1.21345,1.06883,1.07464,1.13448,1.2214,0.24394,-0.51713,-0.24853,-0.55624,-3.706385305,6.468128351,20.32211215,-13.91475501,9.629430232,7.459548343,10.28723202,0.835285464,12.3460848,31.0233508,-14.08868446,5.228724565,7.8481314,-4.438422783]
["Ni-c_049","[CH]([CH]N([CH3])[CH3])S[CH3]",2.061504,2.05578,2.046746,1.403266,1.406947,71.80787,0.30739,0.17446,0.11945,0.03996,1.95573,1.9687,1.95643,1.22068,1.95722,1.07577,1.08182,1.08881,1.23892,0.99092,0.98703,1.00851,1.22323,1.07856,1.09958,1.09245,1.2054,0.29429,-0.49269,-0.22827,-0.50163,-1.586377911,6.111918535,19.15923196,-12.5635258,12.89149328,10.01270895,11.68813366,-0.113183979,10.20858619,15.47476934,-12.88337392,10.36699733,11.8245192,-3.468617373]
["Ni-c_050","[CH]([CH]P[CH3])O",2.022254,2.070963,2.071592,1.413549,1.397591,71.9215,0.31987,0.17907,0.15127,0.03577,1.63684,1.88591,1.98271,1.58682,1.95902,1.08636,1.02432,1.12645,1.22314,0.9997,0.93982,1.04958,1.2283,1.08537,0.97653,1.13748,1.2228,0.25997,-0.43924,-0.23581,-0.47552,2.942815449,-2.070083326,14.91444809,-8.314634257,17.4507042,16.6630411,17.74243862,-2.097725769,-2.643156206,15.27573886,-8.768904434,18.00053913,19.20090176,-3.369590648]
["Ni-c_051","[CH]([CH]S)O",2.020258,2.072842,2.062853,1.4125,1.399254,71.9785,0.31598,0.14343,0.15358,0.03571,1.2772,1.84684,1.98532,1.94457,1.95788,1.09213,0.98162,1.15273,1.22669,1.00331,0.90779,1.06977,1.23019,1.0895,0.9541,1.1595,1.22213,0.33425,-0.44193,-0.22945,-0.4687,2.770638,-3.781902368,12.53852392,-8.728538598,16.05275688,15.38612665,16.42423025,-2.78347811,-5.005522395,16.76784217,-9.245816426,17.26448622,18.43139566,-2.882411337]
["Ni-c_052","[CH]([CH]O)Cl",2.060882,2.017816,1.999431,1.404102,1.412622,72.86557,0.2944,0.12464,0.15297,0.07889,1.16796,1.94509,1.981,1.9117,1.95211,1.07355,1.06847,1.14937,1.21426,0.99415,0.94853,1.07751,1.21834,1.07736,1.02851,1.14361,1.21928,0.3832,-0.48578,-0.2565,-0.52106,-3.504175227,-4.674551659,11.77172929,-13.84533169,8.03997062,4.402544272,8.088035376,-1.208761218,-3.968618596,13.83655722,-14.09099182,2.872518642,6.895701115,-4.290718224]
["Ni-c_053","[CH]([CH]O)F",2.062574,2.012653,1.982622,1.400783,1.418041,73.17224,0.27375,0.0899,0.1208,0.0659,1.08668,1.93999,1.98381,1.95242,1.9496,1.07537,1.07577,1.15176,1.21047,0.99744,0.94613,1.07908,1.21831,1.08202,1.04252,1.14033,1.22251,0.53015,-0.50383,-0.25885,-0.52925,-5.865437627,-8.419364421,5.844114837,-16.20122826,5.393249529,-0.76303459,5.635612089,-1.398096045,-8.760015755,9.40292987,-16.43024305,-2.21525651,3.098931152,-4.112371097]
["Ni-c_054","[CH]([CH]O[CH3])O",2.063825,2.015715,2.004173,1.405345,1.411589,72.8831,0.27948,0.09086,0.12901,0.0686,1.34281,1.91964,1.98623,1.70514,1.95098,1.07222,1.10585,1.13659,1.22646,0.99259,0.95903,1.07029,1.21409,1.07597,1.06132,1.15644,1.19707,0.5187,-0.50795,-0.25399,-0.55708,-3.259295098,-4.601383365,12.21378687,-13.47622153,7.950094245,4.321148694,9.051288326,-0.070965733,-0.813917493,17.51312388,-13.70076469,2.326742446,6.756743418,-4.34143672]
["Ni-c_055","[CH]([CH]P([CH3])[CH3])O",2.020838,2.04841,2.101623,1.419884,1.393997,72.33626,0.34201,0.16841,0.158,0.04639,1.76308,1.95263,1.97528,1.38431,1.95226,1.07022,1.10104,1.1552,1.21708,0.98517,0.99175,1.05166,1.21099,1.06476,1.09631,1.11771,1.20976,0.24957,-0.50637,-0.25774,-0.55925,6.711600349,2.629787106,26.77453769,-3.496412929,23.18529596,19.58565638,20.62099015,-0.064719499,6.295034738,34.73583362,-3.803277241,18.26407827,19.37048822,-4.832309555]
["Ni-c_056","[CH]([CH]O)S[CH3]",2.043461,2.029558,2.041206,1.410789,1.403597,72.6919,0.32096,0.13933,0.1531,0.06886,1.4905,1.8858,1.98456,1.66939,1.95142,1.07128,1.08843,1.12751,1.23881,0.98934,0.97614,1.06756,1.20261,1.07067,1.0651,1.16851,1.17729,0.32646,-0.49913,-0.25376,-0.54162,1.249339779,-0.763409841,18.94036023,-8.971409441,13.57083309,11.93781487,14.14422977,-0.2087845,1.975134788,26.97614411,-9.250691552,10.31330695,12.41966349,-4.54945001]
["Ni-c_057","[CH]([CH]O[CH3])Cl",2.027182,2.036738,2.033912,1.407903,1.405972,72.21681,0.27409,0.10896,0.13192,0.04808,1.21235,1.95279,1.98602,1.92337,1.9587,1.08845,0.99873,1.14199,1.23394,1.00288,0.91086,1.06874,1.22694,1.09072,0.9678,1.16071,1.22037,0.39975,-0.45492,-0.22765,-0.47828,-0.34607051,-5.92368436,10.56500685,-11.58888857,10.82272082,8.516541247,11.67523457,-1.626916312,-3.811197045,12.16497538,-12.02827734,9.572916054,12.60197648,-2.802893897]
["Ni-c_058","[CH]([CH]O[CH3])F",2.005458,2.026621,2.028239,1.413413,1.403366,72.69286,0.25416,0.08001,0.08995,0.03534,1.31977,1.93958,1.98846,1.79205,1.95565,1.09488,1.00965,1.12167,1.24275,1.00797,0.91762,1.06093,1.22587,1.09377,0.97232,1.1681,1.20906,0.54303,-0.4589,-0.23063,-0.48373,1.561023369,-9.146273888,9.54601972,-9.928847884,11.72484174,9.76784576,12.38032865,-2.109449539,-8.822774912,11.67260216,-10.37747926,10.11160201,13.60718098,-2.734154569]
["Ni-c_059","[CH]([CH]P([CH3])[CH3])O[CH3]",1.991098,2.062632,2.12759,1.422484,1.390507,71.75692,0.31565,0.18756,0.11041,0.03054,1.94454,1.96169,1.97522,1.24728,1.95818,1.08316,1.09517,1.07438,1.23324,0.99228,1.01607,0.98427,1.21994,1.07473,1.11304,1.08052,1.21267,0.26545,-0.49721,-0.23078,-0.50131,8.444941101,4.23929127,27.54600288,-2.590828775,23.44175114,20.05766563,21.04818515,-0.965338166,6.150998602,34.51617688,-2.931970194,20.57315004,21.80940121,-4.168632389]
["Ni-c_060","[CH]([CH]O[CH3])S",2.10499,2.024411,1.996691,1.399037,1.418026,72.34197,0.31201,0.12312,0.18217,0.09221,1.24962,1.9388,1.98431,1.87767,1.95853,1.06664,1.0982,1.14484,1.21914,0.98743,0.95208,1.07694,1.21579,1.07457,1.05153,1.15417,1.21158,0.27234,-0.50833,-0.24996,-0.54536,-6.903912711,-0.062896582,12.13858984,-17.15250267,4.257886274,0.34151165,5.601024993,0.020309361,5.040248799,16.45157274,-17.25313958,-1.65706503,2.972275161,-4.203484294]
["Ni-c_061","[CH]([CH]O[CH3])S[CH3]",2.07167,2.047399,2.013192,1.398978,1.413416,72.04919,0.29717,0.1439,0.12511,0.04301,1.62071,1.9237,1.98786,1.55906,1.95717,1.08071,1.04622,1.15093,1.1979,0.99704,0.9569,1.03932,1.21421,1.08615,1.03203,1.10322,1.24544,0.33739,-0.48209,-0.22572,-0.49145,-3.967724395,-0.409846234,11.2247031,-15.13005049,6.792889249,5.264953227,8.286547537,-0.869681797,-1.398520242,10.59814691,-15.36886699,5.578711365,8.299634886,-2.778293622]
["Ni-c_062","[CH]([CH]P[CH3])S",2.055313,2.077097,2.064481,1.407676,1.403397,71.68179,0.36736,0.21244,0.24274,0.045,1.63855,1.85775,1.9834,1.67087,1.96761,1.08093,1.01294,1.13656,1.2192,0.99442,0.93296,1.05254,1.23203,1.08307,0.98526,1.14122,1.22851,0.01017,-0.45527,-0.22993,-0.46566,0.071410638,0.191528602,14.03983344,-11.19290214,15.81379166,11.4001185,17.43731691,-1.904957207,-1.163842797,21.72015423,-11.56234238,14.37750912,15.86625777,-3.213240256]
["Ni-c_063","[CH]([CH]P([CH3])[CH3])Cl",1.996431,2.058061,2.116353,1.421432,1.392332,71.81113,0.3374,0.19423,0.17793,0.03908,1.76708,1.95371,1.98344,1.47098,1.96592,1.08305,1.03742,1.11219,1.2319,0.99422,0.96334,1.03475,1.22218,1.07888,1.02641,1.12473,1.21482,0.10646,-0.46115,-0.23259,-0.47984,7.088729466,1.961533509,24.43246581,-4.092199788,24.6801942,19.45011171,20.94428204,-1.228808907,3.511941291,30.92854345,-4.50110413,20.88112316,22.07585828,-3.664219143]
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["Ni-c_065","[CH]([CH]P([CH3])[CH3])S[CH3]",2.027717,2.059334,2.097897,1.414549,1.397938,71.85276,0.35627,0.23296,0.18443,0.0406,1.76245,1.96237,1.95567,1.5157,1.96597,1.07642,1.11127,1.04499,1.24428,0.98864,1.04885,0.95157,1.22374,1.0738,1.14155,1.04755,1.2025,0.01857,-0.48209,-0.23095,-0.4929,3.943611695,5.921454189,24.2282364,-7.100231724,18.66002014,18.66002014,21.22528102,-0.658665872,8.75441711,31.49224824,-7.465329593,16.19925223,14.23010075,-3.818404625]
["Ni-c_066","[CH]([CH]Cl)S",1.994995,2.02508,2.094978,1.418764,1.398737,72.44965,0.32979,0.16779,0.20985,0.10081,1.22887,1.94745,1.98238,1.94331,1.96273,1.07531,1.02718,1.14522,1.22532,0.98917,0.94951,1.07792,1.21744,1.06875,1.05574,1.15418,1.21225,0.11829,-0.50702,-0.25161,-0.48951,6.598593955,-0.000997741,24.47910862,-3.800897096,15.8446024,14.25872775,15.62124022,-1.478526512,0.47912271,31.56879818,-4.085573283,13.00267864,14.72542576,-4.532121949]
["Ni-c_067","[CH]([CH]S)S[CH3]",2.030469,2.030921,2.076481,1.410395,1.405083,72.39649,0.35404,0.17696,0.22776,0.09337,1.44739,1.91622,1.98336,1.77572,1.96466,1.06923,1.05676,1.16435,1.19446,0.98447,0.96798,1.07073,1.20691,1.06583,1.08009,1.13585,1.23066,0.05069,-0.52875,-0.24772,-0.50196,2.639558064,3.57615439,22.39662884,-7.646761559,12.07587147,10.91799001,12.08941313,-1.073393506,4.977334019,30.04836655,-7.878839857,9.469703209,10.93854097,-4.540028575]
["Ni-c_068","[CH]([CH]Cl)S[CH3]",2.015609,2.046605,2.071798,1.413904,1.399448,71.95327,0.31681,0.16369,0.17244,0.05233,1.42591,1.92522,1.98551,1.80717,1.96528,1.08674,0.99587,1.11843,1.24918,0.99891,0.93346,1.06085,1.21634,1.08451,0.98262,1.17879,1.19222,0.18057,-0.45391,-0.22773,-0.46532,3.432059268,-1.818662032,16.8125052,-7.887336343,14.64896367,14.22820567,15.36605072,-1.581601304,-2.392739556,9.135340781,-8.34464053,15.34639084,16.55533278,-3.09140919]
["Ni-c_069","c1(c([cH][cH][cH][cH]1)Cl)F",2.015096,2.030353,2.024327,1.411408,1.40509,72.55798,0.26738,0.10531,0.11672,0.04177,1.22756,1.95438,1.98632,1.92369,1.95856,1.09584,0.96215,1.14908,1.2333,1.00831,0.90903,1.06836,1.22915,1.09381,0.97236,1.14586,1.22299,0.41516,-0.45058,-0.23301,-0.45507,1.363146248,-10.65185675,7.539018092,-10.17632967,10.9515116,9.344684392,11.07817449,-3.128269127,-13.73353326,5.082410568,-10.68583014,10.96139488,12.96229209,-2.664024679]
["Ni-c_070","[CH]1[CH][CH][CH]C(C([CH]1)S)F",2.082852,2.039211,1.9872,1.394881,1.421002,72.30724,0.30903,0.12201,0.14757,0.05829,1.2469,1.95356,1.97338,1.92043,1.95918,1.08259,1.00369,1.15958,1.21198,1.00129,0.92201,1.07203,1.22468,1.09151,0.97742,1.1418,1.2376,0.30499,-0.46336,-0.23813,-0.47367,-7.392550983,-10.04234373,0.779373695,-18.43411027,3.235196831,-0.349391293,2.303206429,-2.580465447,-12.06655294,0.289859419,-18.74245613,0.082385788,3.080672494,-2.721529695]
["Ni-c_071","c1(c([cH][cH][cH][cH]1)S)F",1.976791,2.022824,2.099702,1.424305,1.395001,72.64884,0.3093,0.12178,0.16651,0.08866,1.21703,1.94529,1.98382,1.91341,1.95707,1.08067,1.03738,1.13597,1.23053,0.99319,0.94938,1.07751,1.21885,1.07088,1.06057,1.1588,1.20567,0.28923,-0.51239,-0.25671,-0.50018,9.080207752,-3.647050469,24.89492185,-1.356551118,18.12815522,16.83535911,17.92011683,-1.578677108,-3.551154391,31.61467544,-1.709048585,15.72610404,17.11399677,-4.571217077]
["Ni-c_072","c1(c([cH][cH][cH][cH]1)S[CH3])F",1.997984,2.044746,2.06502,1.417536,1.396823,72.40729,0.29571,0.11186,0.13296,0.04107,1.31865,1.90185,1.9789,1.89676,1.96537,1.0908,0.98983,1.18109,1.19476,1.00204,0.93701,1.07382,1.20513,1.086,0.99424,1.12026,1.24561,0.35291,-0.46231,-0.2363,-0.47151,5.24128355,-4.608922898,16.82882673,-6.082899962,17.55677598,15.7773647,16.98624389,-2.45074658,-6.241032482,21.35314873,-6.580841697,17.1829369,18.55456709,-3.325413944]
["Ni-c_073","[CH]1[CH][CH]C(C([CH][CH]1)[N][CH3])Cl",2.011745,2.042557,2.068563,1.41262,1.398678,72.09603,0.3058,0.12879,0.15171,0.05697,1.18321,1.94727,1.98305,1.94657,1.956,1.08256,1.0141,1.14719,1.23276,0.99511,0.91407,1.07276,1.22755,1.08046,1.00044,1.1613,1.21635,0.33543,-0.47424,-0.22769,-0.49178,2.346096737,0.652673151,21.49767684,-8.668561192,16.21691036,12.97905916,15.67570181,-1.107442198,1.977070657,30.21114264,-8.999183661,13.27329232,16.2430085,-3.532147113]
["Ni-c_074","[CH]1[CH][CH]C(C([CH][CH]1)[N][CH3])F",1.98704,2.034212,2.065239,1.419489,1.395057,72.56636,0.28918,0.09147,0.10535,0.04414,1.14645,1.94364,1.97816,1.95009,1.95309,1.08935,1.014,1.13548,1.24105,1.00057,0.91464,1.07394,1.22599,1.08301,1.00923,1.16518,1.20538,0.4957,-0.47869,-0.23336,-0.4945,6.082896824,-1.973145582,19.8747038,-5.027187178,17.81769025,15.98422024,17.96476291,-1.234192943,-0.653242303,27.44868424,-5.443420836,16.36519034,18.6977291,-3.498377663]
["Ni-c_075","[CH]1[CH]C(C([CH][CH][CH]1)[N][CH3])N([CH3])[CH3]",2.04576,2.05571,2.054334,1.404804,1.403006,71.92377,0.28768,0.09744,0.13103,0.0416,1.23484,1.95656,1.88012,1.93926,1.95986,1.07525,1.0553,1.15881,1.19816,0.98955,0.97944,1.07747,1.16067,1.07312,1.08406,1.14288,1.21338,0.46682,-0.52976,-0.22551,-0.50399,1.578111721,8.170924427,23.9335439,-9.285819561,14.12056637,11.24988194,14.21814605,-0.347254621,12.79068505,33.29490123,-9.533047834,11.16056028,14.03749345,-3.816842125]
["Ni-c_076","[CH]1[CH]C(C([CH][CH]1)[N][CH3])O",2.022768,2.058325,2.045132,1.4113,1.399901,72.39817,0.28973,0.10063,0.12317,0.03022,1.1613,1.879,1.98536,1.96264,1.95443,1.08527,1.02989,1.14961,1.22809,0.99964,0.91185,1.07326,1.22559,1.0845,0.99442,1.15668,1.21686,0.50894,-0.46923,-0.22868,-0.50828,2.025804966,0.097754763,15.93321246,-9.08570976,16.16752658,14.37517353,16.58343518,-1.144836774,2.700243929,23.43441115,-9.500411039,15.1202538,17.20192222,-3.401207112]
["Ni-c_077","[CH]1[CH]C(C([CH][CH][CH]1)[N][CH3])O",2.028895,2.026767,2.054983,1.413584,1.400279,72.66562,0.30311,0.10758,0.14085,0.07423,1.0884,1.94057,1.9749,1.94604,1.94971,1.07109,1.11541,1.13614,1.22013,0.98828,0.95105,1.07986,1.21485,1.06806,1.06832,1.15372,1.20672,0.46673,-0.51376,-0.25218,-0.55846,3.064674754,0.671803421,21.85954491,-7.195456367,16.16494876,12.60092916,16.26071558,-0.08281375,5.251896627,31.903571,-7.478664808,10.62629325,14.64174856,-4.614578645]
["Ni-c_078","[CH]1[CH]C(C([CH][CH][CH]1)[N][CH3])O[CH3]",2.002379,2.046619,2.078134,1.414057,1.396368,72.07595,0.28784,0.09754,0.11858,0.04964,1.12578,1.94955,1.96963,1.95489,1.95439,1.08293,1.03082,1.14307,1.23389,0.99442,0.92502,1.07453,1.21364,1.07662,1.04514,1.1577,1.21236,0.48838,-0.50766,-0.22597,-0.50587,4.582637759,4.776966311,23.70617757,-6.385421278,16.74466384,13.79187286,16.78340819,-0.465481898,8.647200124,32.91931579,-6.55088437,13.18087328,16.97061325,-3.81309589]
["Ni-c_079","[CH]1[CH]C(C([CH][CH][CH]1)[N][CH3])P([CH3])[CH3]",2.124491,2.06923,2.020956,1.393025,1.416485,71.45041,0.32958,0.13151,0.20491,0.04474,1.36913,1.95427,1.90928,1.88815,1.96059,1.06965,1.05266,1.16932,1.18963,0.9863,0.9805,1.07699,1.17027,1.07411,1.07311,1.14023,1.21967,0.20293,-0.52291,-0.23254,-0.49802,-6.73567979,10.46379828,19.35805599,-17.16018966,7.106130318,4.767871181,7.578224916,-0.232348128,10.83446216,28.07705016,-17.04036036,4.506977623,6.899911707,-3.64301558]
["Ni-c_080","C1(C([CH][CH][CH][CH]1)[N][CH3])S",2.071116,2.071778,2.037111,1.402438,1.407328,71.76735,0.32804,0.13678,0.18411,0.04525,1.26804,1.84134,1.98613,1.95633,1.9537,1.0795,1.01998,1.14768,1.23061,0.99405,0.90355,1.07436,1.23494,1.08317,0.99929,1.17301,1.20828,0.29393,-0.48046,-0.22488,-0.49412,-2.696887378,5.133257704,16.08618747,-13.72571448,12.49962269,10.69516121,13.06550494,-1.139244405,7.131400146,25.6965596,-14.11165196,11.47679959,13.61353201,-3.174743773]
["Ni-c_081","[CH]1[CH][CH]C(C([CH][CH]1)[N][CH3])S",2.085992,2.03728,2.038815,1.403195,1.408453,72.01011,0.33345,0.14554,0.1989,0.09454,1.18697,1.9419,1.97386,1.94038,1.95605,1.06413,1.10633,1.14791,1.21637,0.98193,0.95036,1.08043,1.21545,1.06692,1.07073,1.15052,1.21505,0.21856,-0.51993,-0.24608,-0.55131,-2.623280455,6.498656712,22.6026843,-12.83402905,12.23449972,7.724039415,12.83303131,0.357335569,13.29967912,33.41978953,-13.04949716,5.654078453,10.81335272,-4.54219976]
["Ni-c_082","[CH]1[CH][CH]C(C([CH][CH]1)[N][CH3])S[CH3]",2.054181,2.052405,2.051351,1.404067,1.405141,71.87247,0.32041,0.132,0.17886,0.04296,1.24522,1.93896,1.97083,1.93339,1.94943,1.07595,1.04552,1.15675,1.2138,0.99011,0.90968,1.07302,1.23365,1.07694,1.02904,1.15712,1.21662,0.28156,-0.49554,-0.22468,-0.50767,-1.027026792,5.810679849,20.51840356,-11.85159312,12.88386589,10.42225711,13.20597305,-0.006206074,10.83611251,29.66013239,-12.12038703,9.87827497,13.01212894,-3.603927982]
["Ni-c_083","c1(c([cH][cH][cH][cH]1)[N][CH3])Cl",1.992371,2.01758,2.081971,1.418524,1.398715,72.57938,0.31172,0.12953,0.16201,0.09616,1.16359,1.91994,1.9859,1.94872,1.95308,1.07377,1.0642,1.12991,1.23405,0.98821,0.94495,1.08125,1.21969,1.06864,1.06071,1.17359,1.18928,0.32347,-0.50816,-0.25187,-0.51771,5.211131695,-0.596492181,24.6973315,-5.081080247,15.67587751,12.9708074,17.16778254,-0.264683718,1.196172112,37.43978174,-5.255904533,11.2229034,13.79026644,-4.742300148]
["Ni-c_084","[cH]1c(c([cH][cH][cH]1)[N][CH3])N([CH3])[CH3]",2.080138,2.033171,2.028949,1.401977,1.410514,72.1728,0.2986,0.10828,0.13904,0.07393,1.09745,1.93819,1.98605,1.95887,1.95081,1.0629,1.12074,1.1565,1.20176,0.98184,0.9494,1.08158,1.21478,1.06676,1.09612,1.13726,1.22507,0.44309,-0.54193,-0.24588,-0.55833,-2.603920516,7.669646849,21.03125681,-12.77864188,11.24457822,8.025718613,11.78778916,0.871719949,15.3629753,30.55470876,-12.93777904,5.511345656,9.092525146,-4.567329025]
["Ni-c_085","[CH]1[CH]C(C([CH][CH][CH]1)[N][CH3])O",2.028889,2.026766,2.054986,1.413585,1.400278,72.66567,0.30311,0.10758,0.14085,0.07423,1.0884,1.94057,1.9749,1.94604,1.94971,1.0711,1.11541,1.13614,1.22013,0.98828,0.95105,1.07986,1.21485,1.06806,1.06832,1.15373,1.20672,0.46673,-0.51375,-0.25218,-0.55846,3.064674754,0.671803421,21.85954491,-7.195456367,16.16494876,12.60092916,16.26071558,-0.08281375,5.251896627,31.903571,-7.478664808,10.62629325,14.64174856,-4.614578645]
["Ni-c_086","[cH]1c(c([cH][cH][cH]1)[N][CH3])O[CH3]",1.989416,2.017325,2.090376,1.418523,1.398894,72.54217,0.29121,0.10183,0.13138,0.09148,1.09575,1.92513,1.98688,1.95964,1.9491,1.07343,1.08165,1.13152,1.22896,0.9875,0.94532,1.08051,1.21958,1.06648,1.10312,1.16081,1.19681,0.4629,-0.54332,-0.25091,-0.53126,5.778160398,2.14013666,26.60602114,-4.472111913,15.57934451,11.9512643,15.63264207,-0.094786013,8.150274328,38.62983061,-4.692642144,9.865961969,13.49403214,-4.622467701]
["Ni-c_087","[cH]1c(c([cH][cH][cH]1)[N][CH3])P([CH3])[CH3]",2.040366,2.049463,2.108078,1.41439,1.397217,71.84426,0.34293,0.14289,0.21041,0.07103,1.24374,1.94485,1.97248,1.92883,1.95661,1.06417,1.11033,1.14879,1.21301,0.97885,0.96031,1.08053,1.2107,1.06095,1.08933,1.1499,1.2169,0.18008,-0.53411,-0.24852,-0.55233,4.809738648,9.477791813,29.19051646,-5.353557639,17.5826796,16.26586869,17.31028378,0.176788392,14.84715015,39.37109437,-5.682008923,14.40494072,15.69984337,-4.832703631]
["Ni-c_088","[CH]1[CH][CH][CH]C(C([CH]1)[N][CH3])S",2.086038,2.037333,2.03887,1.4032,1.408451,72.00928,0.33346,0.14553,0.1989,0.09454,1.18697,1.94194,1.97381,1.94038,1.95606,1.06413,1.10634,1.1479,1.21637,0.98193,0.95041,1.08044,1.2154,1.06692,1.07072,1.15051,1.21506,0.21858,-0.51992,-0.2461,-0.55131,-2.622050535,6.498625337,22.60391422,-12.83279913,12.23572964,7.725269335,12.83425495,0.357931704,13.30594167,33.42101945,-13.04826724,5.655308373,10.81394886,-4.54096984]
["Ni-c_089","c1(c([cH][cH][cH][cH]1)[N][CH3])S[CH3]",2.036977,2.030961,2.068582,1.40896,1.4041,72.27888,0.32986,0.13793,0.18419,0.07975,1.18508,1.92931,1.98747,1.94304,1.95106,1.06727,1.08233,1.15982,1.20654,0.98322,0.94422,1.07881,1.22146,1.06588,1.08651,1.1433,1.21832,0.26504,-0.52998,-0.24563,-0.53228,0.986772025,5.207805892,23.75679441,-9.268021495,13.65823833,10.39556284,14.37534421,0.357285369,11.78266114,35.82768345,-9.416597038,8.221761522,12.38685915,-4.513873958]
["Ni-c_090","c1(c([cH][cH][cH][cH]1)N([CH3])[CH3])Cl",2.024722,2.046306,2.063807,1.410344,1.400965,71.89621,0.28728,0.12273,0.1461,0.0435,1.18255,1.95786,1.98621,1.95365,1.95701,1.0813,1.0205,1.15542,1.2235,0.99523,0.91824,1.07288,1.22235,1.08234,0.99627,1.15255,1.22467,0.35832,-0.47221,-0.22707,-0.49626,1.650545828,3.337512337,19.96849772,-9.449403261,16.88801348,13.90763591,15.50397115,-0.539100116,6.755233001,25.33133623,-9.779893952,14.31757564,15.97359336,-3.345393862]
["Ni-c_091","c1(c([cH][cH][cH][cH]1)N([CH3])[CH3])F",1.997766,2.039412,2.060786,1.417289,1.396892,72.45143,0.26765,0.0857,0.10113,0.03053,1.15289,1.95642,1.98629,1.94548,1.95306,1.08818,1.02435,1.14789,1.22896,1.00066,0.91718,1.07183,1.22198,1.08478,1.00259,1.15201,1.21797,0.51782,-0.47389,-0.22994,-0.50452,4.517825389,-1.499753293,18.72750068,-6.679875326,18.81206268,16.03934762,17.40571237,-0.86439126,0.879929035,26.43917941,-7.151019874,16.69277692,18.10593571,-3.34340591]
["Ni-c_092","[CH]1[CH]C(C([CH][CH][CH]1)N([CH3])[CH3])O",2.032791,2.040631,2.03933,1.409953,1.402406,72.45804,0.28291,0.10281,0.11946,0.03966,1.14864,1.95129,1.97964,1.93011,1.95036,1.07879,1.07158,1.1493,1.22138,0.99503,0.92363,1.07324,1.21992,1.07993,1.01316,1.14624,1.22023,0.48957,-0.47655,-0.23023,-0.53657,0.634213689,1.155768626,17.05747506,-10.28502946,15.00242499,13.14204672,15.00250908,-0.228555457,5.549812647,21.44791278,-10.65163461,12.87528783,14.6770849,-3.685597781]
["Ni-c_093","[cH]1[cH]c(c([cH][cH]1)N([CH3])[CH3])O",2.054291,2.029226,2.037638,1.410183,1.403863,72.57603,0.28814,0.10122,0.13221,0.06158,1.08645,1.94587,1.98627,1.95075,1.94821,1.06946,1.13263,1.14285,1.21243,0.98769,0.95034,1.08044,1.21445,1.06991,1.05792,1.14784,1.21432,0.49047,-0.50783,-0.25111,-0.57383,0.508357774,1.372179255,20.42320339,-9.735717248,14.43588951,11.63335079,14.71469472,0.425281097,7.494061393,31.80525273,-10.03424133,9.70258472,12.67401525,-4.566528322]
["Ni-c_094","[cH]1c(c([cH][cH][cH]1)N([CH3])[CH3])O[CH3]",2.019659,2.047451,2.064489,1.41003,1.400306,71.98665,0.26631,0.09318,0.11257,0.03544,1.11861,1.9544,1.9895,1.95749,1.95229,1.08102,1.03653,1.15721,1.21877,0.99395,0.91448,1.07376,1.22225,1.07896,1.04043,1.14754,1.22786,0.51627,-0.51077,-0.22279,-0.50903,2.717977989,5.647347154,20.58834708,-8.247886646,17.03975606,13.91981901,15.51686522,-0.167072027,8.599331779,30.82888796,-8.568371063,13.86160052,15.63309451,-3.499855449]
["Ni-c_095","c1(c([cH][cH][cH][cH]1)P([CH3])[CH3])N([CH3])[CH3]",2.018061,2.068316,2.130962,1.418129,1.392557,71.3391,0.31885,0.13819,0.18917,0.03042,1.2642,1.95417,1.98077,1.94289,1.95731,1.07558,1.04852,1.149,1.23005,0.98536,0.92939,1.07553,1.21934,1.06874,1.05189,1.16577,1.21111,0.21986,-0.5143,-0.22805,-0.51945,7.275564293,10.3793166,31.25279669,-3.520908409,22.37380002,22.37508642,22.37508642,-0.252635526,14.33107338,39.42299572,-3.832981683,19.4148833,20.47994347,-4.120136534]
["Ni-c_096","[CH]1[CH]C(C([CH][CH][CH]1)N([CH3])[CH3])S",2.090002,2.052605,2.028799,1.400013,1.410858,71.66732,0.3144,0.14574,0.1799,0.06116,1.21128,1.95392,1.97422,1.95384,1.95694,1.07155,1.06049,1.16092,1.21501,0.98866,0.92371,1.07561,1.22043,1.07839,1.01576,1.14805,1.22992,0.24168,-0.4893,-0.22675,-0.52425,-4.270400078,6.772734255,17.43609954,-15.13348297,10.52493658,8.580220334,10.94142124,0.377252737,12.29652281,18.51219761,-15.35090891,8.195820259,10.29847449,-3.518009313]
["Ni-c_097","c1(c([cH][cH][cH][cH]1)N([CH3])[CH3])S",2.102335,2.035649,2.024379,1.401829,1.412075,71.98204,0.31834,0.13921,0.18864,0.0882,1.19375,1.94805,1.98538,1.94153,1.95553,1.06277,1.11735,1.15266,1.20935,0.98187,0.95191,1.08087,1.21409,1.06875,1.0612,1.14526,1.22247,0.2316,-0.5154,-0.24675,-0.55926,-4.43933832,6.881368787,20.54506018,-14.66340268,9.778174575,7.094301755,10.31219186,0.841591311,13.10107848,28.31987771,-14.85664438,4.811395274,7.912411642,-4.414978382]
["Ni-c_098","c1(c([cH][cH][cH][cH]1)N([CH3])[CH3])S[CH3]",2.071421,2.054905,2.04257,1.401411,1.408462,71.65118,0.30442,0.13304,0.16338,0.03982,1.22999,1.93598,1.98262,1.9521,1.95592,1.07422,1.04084,1.18184,1.19632,0.9897,0.91947,1.07873,1.21731,1.07811,1.02807,1.13524,1.24276,0.29704,-0.50054,-0.22364,-0.50932,-2.350307329,8.494515019,20.69264426,-13.3033877,13.29933399,10.47351213,12.10808155,0.460153083,11.34628441,27.08552161,-13.52188041,10.17171747,11.82346184,-3.541070306]
["Ni-c_099","[CH]1[CH][CH][CH]C(C([CH]1)O)Cl",2.04508,2.03083,2.005995,1.404179,1.410628,72.60482,0.2876,0.12213,0.13651,0.05265,1.23018,1.94835,1.97932,1.89697,1.95491,1.08524,1.00501,1.15355,1.22286,1.0023,0.92092,1.06921,1.22505,1.08822,0.98243,1.13748,1.22615,0.38633,-0.45025,-0.23569,-0.48155,-2.503231517,-6.301355018,6.753469698,-13.58676494,8.544182435,6.585202892,8.825444967,-2.12727145,-7.528526125,7.875953311,-13.95823204,7.039708385,9.395625654,-3.162273894]
["Ni-c_100","[CH]1[CH][CH][CH]C(C([CH]1)O)F",2.044095,2.024506,1.987158,1.400558,1.416476,72.91491,0.27181,0.08827,0.09638,0.04089,1.14805,1.94506,1.9794,1.95147,1.95213,1.08824,1.00575,1.15764,1.21743,1.00663,0.91636,1.07229,1.22546,1.09481,0.97681,1.13805,1.23276,0.52353,-0.45777,-0.23885,-0.48413,-5.002909444,-13.63607782,0.165247856,-16.17141086,4.422274441,1.947149097,5.075388731,-2.520053177,-15.49906778,0.406981651,-16.5361065,2.534596349,5.73262639,-2.804709283]
["Ni-c_101","[CH]1[CH][CH][CH]C(C([CH]1)O)O[CH3]",2.044541,2.029937,2.005682,1.404902,1.409809,72.6663,0.27405,0.09506,0.11,0.04831,1.13159,1.94753,1.97997,1.94254,1.95052,1.08331,1.04797,1.14982,1.22494,1.00102,0.91581,1.07211,1.22415,1.08794,0.99184,1.14334,1.22315,0.51579,-0.4623,-0.23129,-0.52103,-2.672920888,-4.762761367,8.740512744,-13.69604456,9.329943554,6.785713045,10.2518687,-0.917299766,-3.584847913,10.77291849,-14.05903838,6.870419992,10.11513364,-3.277752049]
["Ni-c_102","[CH]1[CH]C(C([CH][CH]1)P[CH3])O",2.024078,2.070887,2.073149,1.413661,1.39748,71.96021,0.31961,0.14284,0.19459,0.04128,1.30258,1.8828,1.96735,1.92217,1.95619,1.08426,1.00436,1.15832,1.22114,0.99807,0.91787,1.07052,1.23282,1.08338,0.97161,1.1465,1.224,0.26713,-0.44268,-0.23757,-0.48349,3.346584876,-0.756711799,16.16577708,-7.880989706,18.34100535,17.69868863,18.57030504,-1.434900134,0.006509789,18.99286651,-8.263099371,18.66909331,19.78050262,-3.311130561]
["Ni-c_103","[CH]1[CH]C(C([CH][CH][CH]1)P([CH3])[CH3])O",2.009789,2.059554,2.099736,1.419509,1.392684,72.02758,0.32397,0.13368,0.1877,0.03955,1.33688,1.94918,1.96974,1.84847,1.95595,1.07934,1.05103,1.14282,1.2274,0.99255,0.93819,1.07052,1.22013,1.07502,1.00939,1.1544,1.21194,0.24991,-0.46788,-0.23985,-0.51566,6.282830923,2.200878373,23.91168271,-4.535780332,23.289745,20.34121983,21.43801946,-0.685799404,4.413422157,30.51984619,-4.909562939,20.65060109,21.6413829,-4.131582316]
["Ni-c_104","C1(C([CH][CH][CH][CH]1)S)O",2.020277,2.07059,2.064004,1.412541,1.399144,72.07817,0.31478,0.13447,0.16879,0.03993,1.27156,1.83951,1.9833,1.93961,1.95795,1.08914,0.99,1.15696,1.22627,1.00099,0.90958,1.07069,1.23256,1.08611,0.97561,1.15276,1.22053,0.34405,-0.45184,-0.23205,-0.47799,3.038955001,-2.194923303,14.38289943,-8.263164632,16.43371255,15.61199762,16.62799467,-2.370221987,-3.334682266,19.60362575,-8.707535838,17.03518403,18.17141073,-3.267120775]
["Ni-c_105","[CH]1[CH][CH][CH]C(C([CH]1)O)S",2.019152,2.029305,2.073149,1.414992,1.399991,72.56417,0.32391,0.1383,0.18689,0.08897,1.21239,1.94541,1.97294,1.89587,1.95351,1.07188,1.07844,1.13944,1.22061,0.98851,0.95622,1.07814,1.21512,1.0675,1.06147,1.15257,1.20984,0.27162,-0.50849,-0.25601,-0.52623,4.454743691,-0.588209049,22.00262786,-5.852434364,15.74918323,14.25649382,15.7004257,-0.9631902,0.505264777,29.13454256,-6.126555833,12.71343418,14.40893482,-4.66490432]
["Ni-c_106","[CH]1[CH][CH][CH]C(C([CH]1)O)S[CH3]",2.02957,2.041909,2.045803,1.411287,1.40151,72.39738,0.30892,0.13109,0.15925,0.04842,1.27881,1.9317,1.9733,1.88815,1.95364,1.08153,1.03238,1.13159,1.24258,0.99692,0.92127,1.07696,1.22031,1.08062,1.00113,1.17109,1.1939,0.32038,-0.46339,-0.23382,-0.50307,1.778946924,-1.252604086,15.95633056,-9.192563418,14.30141098,13.51254934,14.96957108,-1.060071468,-0.297345613,22.45521317,-9.539049339,13.64386208,15.0321652,-3.678626773]
["Ni-c_107","c1(c([cH][cH][cH][cH]1)O)Cl",1.999222,2.017178,2.060433,1.412438,1.4044,72.86433,0.29278,0.12349,0.15504,0.08094,1.1608,1.94205,1.98503,1.91793,1.95162,1.07759,1.02508,1.14246,1.21941,0.99434,0.94746,1.07628,1.21935,1.07371,1.07126,1.14721,1.21461,0.38223,-0.52217,-0.25533,-0.48143,3.411025133,-4.804699743,16.23089756,-6.982674001,11.05105978,7.184587894,10.48267378,-2.15457441,-5.70906088,22.01452545,-7.282096673,6.039626872,9.70600465,-4.333709562]
["Ni-c_108","c1(c([cH][cH][cH][cH]1)O)F",1.980033,2.011607,2.062842,1.418609,1.400579,73.17221,0.27323,0.09041,0.1183,0.06883,1.08628,1.93764,1.98681,1.95615,1.94899,1.08299,1.03524,1.13808,1.22458,0.99807,0.94302,1.07855,1.22067,1.07589,1.07242,1.15361,1.20914,0.52678,-0.52681,-0.25812,-0.49713,6.19716012,-8.029422804,17.10972782,-4.249132509,13.05899264,9.462420328,12.54574154,-2.0812894,-9.074189931,22.76625419,-4.573966198,8.431214947,11.87299999,-4.323763529]
["Ni-c_109","[cH]1c(c([cH][cH][cH]1)O[CH3])O",2.06301,2.015147,2.001948,1.405977,1.411249,72.8728,0.27595,0.0965,0.12754,0.07818,1.07315,1.93939,1.98569,1.95412,1.94823,1.07263,1.11146,1.14264,1.21584,0.99321,0.94501,1.07884,1.21812,1.07667,1.04203,1.14682,1.21498,0.5132,-0.49734,-0.25313,-0.55831,-3.066503945,-4.126525213,13.11810785,-13.36228454,9.148076096,4.356895429,9.745966997,-0.288594987,-0.531965327,17.79658646,-13.62670219,2.503707797,7.603964122,-4.364441237]
["Ni-c_110","[cH]1[cH]c(c([cH][cH]1)P([CH3])[CH3])O",2.025203,2.04799,2.100213,1.419544,1.39399,72.23849,0.33591,0.13506,0.19609,0.05819,1.24781,1.94904,1.97544,1.89945,1.9518,1.06991,1.11652,1.13813,1.21775,0.98522,0.96278,1.07896,1.21254,1.06508,1.05156,1.15582,1.20937,0.24294,-0.49961,-0.25774,-0.55803,6.632617548,2.535209426,26.67353619,-3.58592472,20.83599264,19.62791039,20.59297684,-0.083251752,5.911696409,34.57835497,-3.916490713,18.05864405,19.28662213,-4.827539852]
["Ni-c_111","[CH]1[CH][CH][CH]C(C([CH]1)S)O",2.073151,2.029309,2.019154,1.399992,1.414991,72.56411,0.32391,0.1383,0.18689,0.08897,1.21239,1.94541,1.97294,1.89587,1.95351,1.0675,1.06147,1.15257,1.20984,0.98851,0.95622,1.07814,1.21512,1.07188,1.07844,1.13944,1.22061,0.27163,-0.52623,-0.25601,-0.50849,-4.454128731,-0.924008475,11.62690689,-14.72580227,6.818253831,1.682743366,5.147596307,-1.500602314,-0.793373443,17.13375894,-14.91248022,0.124885785,3.659882421,-4.356601754]
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["Ni-c_113","[cH]1[cH]c(c([cH][cH]1)Cl)O[CH3]",2.026349,2.034321,2.034073,1.407868,1.405909,72.24209,0.27528,0.11152,0.13221,0.0499,1.18038,1.94698,1.99485,1.95102,1.95352,1.08758,1.00629,1.14164,1.23475,1.00157,0.89895,1.07084,1.23703,1.08949,0.97305,1.16657,1.21272,0.40004,-0.45704,-0.2264,-0.48525,-0.587876468,-5.493429618,10.86262481,-11.85472439,10.41128196,8.62170502,11.31255575,-1.91578803,-6.721159209,13.40095923,-12.2802703,9.703011427,11.97059411,-2.816139378]
["Ni-c_114","[cH]1[cH]c(c([cH][cH]1)F)O[CH3]",2.006779,2.026706,2.027775,1.413099,1.403248,72.68016,0.2541,0.08115,0.09218,0.03829,1.1401,1.9475,1.98955,1.95558,1.95319,1.09365,1.00144,1.13996,1.23943,1.0068,0.90412,1.07122,1.23066,1.09265,0.98031,1.15814,1.21326,0.54607,-0.45993,-0.23091,-0.48914,1.69022454,-8.230689107,10.60364202,-9.690259796,12.06593234,10.15695655,12.76345927,-1.916550455,-7.659720895,13.98838264,-10.18949546,11.30763105,13.76150389,-2.865961162]
["Ni-c_115","[cH]1c(c([cH][cH][cH]1)P([CH3])[CH3])O[CH3]",2.142349,2.066563,1.98894,1.388872,1.423496,71.52571,0.31231,0.1224,0.17526,0.03379,1.26137,1.95604,1.97713,1.93263,1.95898,1.07345,1.03515,1.16314,1.21168,0.9909,0.93293,1.07402,1.21501,1.08218,1.02906,1.14892,1.23156,0.26681,-0.50699,-0.23106,-0.49968,-9.002948721,1.815016199,11.80880321,-19.92439632,2.578821371,0.324962328,4.534882993,-0.648682187,0.995977597,7.725451313,-20.13005644,0.531187215,2.847552528,-3.582071809]
["Ni-c_116","[CH]1[CH][CH][CH]C(C([CH]1)S)O[CH3]",2.101463,2.047864,1.999219,1.39596,1.417244,71.85579,0.30782,0.12988,0.16577,0.06819,1.22879,1.95669,1.95729,1.9404,1.95959,1.076,1.04241,1.16154,1.20955,0.99487,0.93477,1.07481,1.20898,1.08542,0.99622,1.1425,1.235,0.27928,-0.47506,-0.23168,-0.50544,-6.905622048,0.206682969,9.84435178,-17.80963114,6.284481274,3.272376799,6.923211153,-0.927390754,-3.466873523,9.767431604,-18.1866266,3.165254566,6.657423018,-3.054216672]
["Ni-c_117","[cH]1[cH]c(c([cH][cH]1)S)O[CH3]",2.112005,2.027973,1.995052,1.398356,1.41808,72.18946,0.30816,0.12885,0.17989,0.09875,1.19425,1.94498,1.98386,1.92978,1.95673,1.06648,1.10155,1.15083,1.21278,0.98712,0.94879,1.07905,1.21591,1.07474,1.04431,1.14564,1.22307,0.26547,-0.50413,-0.24861,-0.54805,-7.338365494,-0.277277844,13.78839018,-17.61510304,5.70907343,0.591930183,6.390932071,-0.160824538,1.187895255,16.54573187,-17.8310104,-1.337194945,3.270670599,-4.196836453]
["Ni-c_118","[cH]1[cH]c(c([cH][cH]1)S[CH3])O[CH3]",2.069316,2.044302,2.014694,1.399458,1.412914,72.07947,0.29676,0.11809,0.15501,0.03897,1.22829,1.93071,1.98695,1.94423,1.95448,1.08008,1.02825,1.17393,1.20161,0.99618,0.90245,1.07399,1.23407,1.0853,1.00412,1.13929,1.23645,0.34138,-0.4805,-0.22476,-0.49935,-4.235836827,-0.103733678,10.70774279,-15.35153642,7.048543726,5.721441652,8.414683197,-0.570889773,-0.978796373,11.34212402,-15.64940286,5.81102498,8.281211819,-2.911690326]
["Ni-c_119","[cH]1[cH]c(c([cH][cH]1)Cl)P([CH3])[CH3]",1.994736,2.056738,2.11771,1.42174,1.392176,71.86379,0.33595,0.16915,0.20642,0.04223,1.29369,1.95483,1.98211,1.94281,1.96595,1.0815,1.00594,1.15132,1.23117,0.99315,0.92814,1.0725,1.22092,1.07755,0.99295,1.16306,1.21462,0.10291,-0.46453,-0.23278,-0.48522,7.317230957,2.829793996,25.22402575,-3.76286999,23.05420284,23.05420284,25.37102624,-0.890348839,5.171504438,32.43673864,-4.205371217,20.94169043,22.09625863,-3.780496746]
["Ni-c_120","[CH]1[CH]C(C([CH][CH][CH]1)P([CH3])[CH3])S",2.043351,2.055176,2.083102,1.412536,1.400042,71.92772,0.35764,0.20089,0.25001,0.06136,1.34311,1.94585,1.96854,1.92853,1.96825,1.07242,1.03977,1.15383,1.22362,0.9874,0.93262,1.07406,1.21934,1.07342,1.00805,1.15907,1.21999,-0.03038,-0.47783,-0.23157,-0.50566,2.599190346,5.421121641,22.58653846,-8.255433709,20.92230664,20.92643566,20.92643566,-0.362813732,9.330923098,30.49990392,-8.535171391,15.21417448,16.58414176,-3.96024071]
["Ni-c_121","[cH]1[cH]c(c([cH][cH]1)S)P([CH3])[CH3]",2.053524,2.038653,2.074553,1.413134,1.402256,72.33615,0.3641,0.19684,0.25618,0.08899,1.30892,1.94666,1.97552,1.93548,1.96634,1.06339,1.09779,1.14796,1.21598,0.98074,0.9601,1.07936,1.21171,1.06407,1.05256,1.15375,1.21719,-0.04825,-0.5053,-0.24968,-0.5417,2.342030473,5.510052358,24.698894,-7.911307225,16.90331217,13.54812915,14.61538561,0.154762791,9.909568894,33.34315801,-8.20030068,11.92700727,13.09576974,-4.722822238]
["Ni-c_122","[cH]1[cH]c(c([cH][cH]1)S[CH3])P([CH3])[CH3]",2.027492,2.060353,2.099016,1.415025,1.397611,71.88873,0.35485,0.1871,0.23227,0.03887,1.33423,1.93882,1.9813,1.94197,1.96594,1.07513,1.02717,1.13931,1.24219,0.9876,0.93305,1.07682,1.21592,1.07258,1.01708,1.17736,1.20118,0.01986,-0.4851,-0.23155,-0.49977,4.159048429,6.528720717,24.84635885,-6.773775922,19.06916921,19.06916921,22.01392931,-0.317093353,9.796805347,33.29696072,-7.061859488,16.67932248,17.84529881,-3.878005525]
["Ni-c_123","[CH]1[CH][CH][CH]C(C([CH]1)S)Cl",2.085107,2.04202,2.006381,1.398427,1.415622,72.02674,0.32515,0.17657,0.1944,0.07438,1.26349,1.95447,1.97252,1.94346,1.96448,1.07963,0.99626,1.15971,1.21837,0.9965,0.92128,1.07272,1.22398,1.08497,0.97665,1.14764,1.23192,0.12466,-0.45705,-0.2325,-0.46958,-5.103664332,-3.105452864,8.151204298,-16.16851051,5.649240351,3.912713103,6.136200662,-2.028074669,-4.893210028,8.715373438,-16.48265457,4.306218349,6.388842463,-2.989721194]
["Ni-c_124","[CH]1[CH][CH][CH]C(C([CH]1)S)S[CH3]",2.067967,2.047065,2.041322,1.404752,1.407816,71.94736,0.34405,0.192,0.21979,0.07138,1.29631,1.94256,1.97274,1.94178,1.96469,1.07534,1.0235,1.1443,1.23399,0.99136,0.92046,1.07553,1.22263,1.07841,0.99632,1.17163,1.20829,0.04747,-0.47128,-0.22806,-0.49289,-1.537449701,2.568134876,16.06905645,-12.46745026,10.27587786,9.64294617,11.01376059,-0.706005226,3.28940742,19.2456313,-12.74233101,9.637756662,11.01477716,-3.528789935]
["Ni-c_125","[cH]1c(c([cH][cH][cH]1)S)Cl",1.994711,2.024694,2.095723,1.418692,1.398867,72.4472,0.32718,0.17243,0.20853,0.10416,1.22834,1.94736,1.98322,1.94474,1.9629,1.07509,1.02571,1.14527,1.22572,0.98904,0.94879,1.07787,1.21736,1.06851,1.05817,1.15389,1.21226,0.11213,-0.5089,-0.25063,-0.48826,6.631801784,-0.166434477,24.26156346,-3.760868233,15.80088378,14.16825336,15.56782029,-1.515060144,0.393931953,31.30068198,-4.06124472,12.93584255,14.66537933,-4.539808946]
["Ni-c_126","c1(c([cH][cH][cH][cH]1)S)S[CH3]",2.029058,2.034364,2.079415,1.411176,1.404273,72.41238,0.34975,0.18645,0.22513,0.09852,1.28981,1.91941,1.97242,1.94322,1.9656,1.06903,1.0435,1.12865,1.24197,0.98393,0.96174,1.08489,1.20346,1.06481,1.07873,1.17203,1.19183,0.03975,-0.52411,-0.25183,-0.50051,2.572640398,3.260604711,22.27390043,-7.804762302,12.4526473,10.57210023,11.97090159,-1.207128437,4.624008238,29.86194588,-8.031098883,9.362907282,11.00320587,-4.643360646]
["Ni-c_127","[cH]1c(c([cH][cH][cH]1)S[CH3])Cl",2.015765,2.048592,2.069558,1.412875,1.399996,72.08666,0.31693,0.16072,0.17728,0.05402,1.30242,1.92845,1.96576,1.9427,1.96666,1.08464,0.98677,1.18126,1.19483,0.99719,0.9392,1.0785,1.2002,1.08284,0.98891,1.13028,1.24147,0.17964,-0.4594,-0.23327,-0.46317,3.417908918,-0.664313461,17.9262978,-7.867965109,15.79494126,13.84546849,15.07858212,-2.251781984,-1.912568904,23.2065811,-8.28281197,15.06784542,16.4204997,-3.329894365]
["Ni-c_128","[CH]1[CH]N(CN1[CH][N][CH3])[CH3]",2.022891,2.062621,2.081656,1.413416,1.395493,72.0471,0.33236,0.16628,0.12691,0.03114,1.95836,1.93835,1.96052,1.19225,1.95735,1.07628,1.09298,1.10785,1.23044,0.98934,1.00281,0.99623,1.21946,1.07271,1.10402,1.0977,1.21161,0.33441,-0.5025,-0.22629,-0.523,4.171838337,8.714095828,26.54355064,-6.630975354,18.75370362,17.52335857,19.0272277,0.357137276,15.00226812,35.73348102,-6.920905054,17.72625326,19.19984315,-4.046854033]
["Ni-c_129","[CH]1[CH]N(CN1[CH]O)[CH3]",1.996156,2.060472,2.089163,1.420924,1.390466,72.23263,0.32439,0.13821,0.12837,0.0304,1.77174,1.91447,1.98134,1.37987,1.95693,1.0836,1.05788,1.12179,1.23482,0.99567,0.96345,1.03526,1.22195,1.0786,1.03132,1.13311,1.20653,0.37309,-0.46629,-0.23482,-0.51294,6.914027544,2.308722242,24.24859157,-4.021162519,24.75484028,21.87350575,22.92157609,-0.361814108,6.450145797,31.2805979,-4.444911864,22.56675433,23.65909236,-3.825688761]
["Ni-c_130","[CH]1[CH]N(CN1[CH]S)[CH3]",2.036177,2.06763,2.079657,1.411952,1.3969,71.80793,0.36172,0.17013,0.20669,0.04152,1.89905,1.91519,1.96574,1.3212,1.96216,1.07663,1.06914,1.11694,1.23359,0.98943,0.97289,1.01976,1.22618,1.07653,1.05428,1.122,1.21031,0.15246,-0.47993,-0.22653,-0.51188,3.014372297,8.635143775,25.5148804,-7.850278112,19.09493854,17.8103076,19.29432231,0.615365171,15.22271865,34.893055,-8.142038887,18.39199493,19.84018636,-4.138904103]
["Ni-c_131","c1([cH][cH][cH][cH]n1)[CH][N][CH3]",2.036501,2.053003,2.041538,1.405243,1.404796,72.31403,0.29804,0.11385,0.12473,0.0304,1.91445,1.95101,1.95875,1.19134,1.95451,1.0788,1.07689,1.11034,1.22142,0.99388,0.97611,1.01388,1.21975,1.0784,1.08364,1.10976,1.22396,0.45843,-0.51163,-0.22203,-0.50359,0.106115079,5.002064188,18.9357267,-10.84419672,12.12977458,10.4702359,12.73319949,-0.552459176,9.971873107,28.78774038,-11.09195022,10.62875685,12.82906795,-3.584392968]
["Ni-c_132","c1([cH][cH][cH]n1)[CH][N][CH3]",2.037855,2.029697,2.043007,1.406529,1.407099,72.87457,0.30758,0.12139,0.13337,0.04794,1.82337,1.95384,1.96774,1.23825,1.95227,1.06785,1.08949,1.13778,1.21474,0.98649,0.99118,1.04046,1.21268,1.06754,1.12975,1.11765,1.21465,0.44814,-0.54619,-0.24888,-0.52634,0.068059735,2.918153051,19.92231926,-10.193194,10.87758025,8.39072612,10.80046931,-0.599855007,6.504529579,28.832148,-10.38951239,6.830433172,9.456787798,-4.534877973]
["Ni-c_133","c1([cH][cH][cH][cH]n1)[CH]O",2.016197,2.046571,2.041697,1.412127,1.400227,72.56787,0.28673,0.09947,0.12088,0.03,1.70956,1.93599,1.97305,1.39802,1.95348,1.08521,1.05796,1.12003,1.22911,0.99992,0.94948,1.03804,1.22271,1.08444,1.01573,1.134,1.21737,0.48857,-0.46819,-0.22858,-0.50737,2.343834564,-1.73569015,15.52155586,-8.734836288,15.34061774,13.98913565,15.89198505,-1.202154165,0.787742169,22.1970292,-9.121207373,14.62330165,16.44857324,-3.364794589]
["Ni-c_134","[CH]([N][CH3])C1[CH][CH][CH]O1",1.999331,2.042508,2.063446,1.414927,1.398224,72.43474,0.27835,0.09119,0.11487,0.0324,1.81559,1.96657,1.95887,1.28769,1.95429,1.08707,1.04004,1.11303,1.23131,0.99941,0.95817,1.02881,1.22257,1.08187,1.06752,1.11051,1.21728,0.49694,-0.49302,-0.22725,-0.48694,4.645639763,-0.381093726,19.51413906,-6.443524311,15.57811271,13.82506814,15.9819179,-1.166618901,2.50734861,27.93289229,-6.862066579,14.38947574,16.61312394,-3.355423355]
["Ni-c_135","c1([cH][cH][cH][cH]n1)[CH]P[CH3]",2.035968,2.064411,2.081404,1.409489,1.399582,71.67512,0.32877,0.13963,0.21733,0.04314,1.94514,1.96392,1.938,1.256,1.96012,1.07855,1.08308,1.08378,1.21941,0.99098,1.00477,0.98945,1.22469,1.0758,1.09141,1.08275,1.22719,0.20476,-0.49314,-0.22813,-0.48068,2.404806573,5.445268853,19.95765497,-8.57917804,14.89502666,14.10457051,15.11858337,-1.243086642,6.894973831,28.75368227,-8.849208143,14.69983151,15.84983772,-3.750185503]
["Ni-c_136","c1([cH][cH][cH][cH]n1)[CH]S",2.063375,2.061872,2.035283,1.402833,1.40717,71.92614,0.32673,0.12282,0.19761,0.0411,1.86043,1.94277,1.95317,1.31808,1.95867,1.07853,1.06461,1.11524,1.22589,0.99393,0.96216,1.02537,1.22359,1.0824,1.04009,1.12142,1.22195,0.2721,-0.48228,-0.22331,-0.5001,-1.52514172,4.188510023,16.67026751,-12.58373413,11.6406343,10.20691137,12.40233982,-0.856710537,8.038202297,24.32789754,-12.9108551,10.74974078,12.86992011,-3.247593291]
["Ni-c_137","c1([cH][cH][cH]n1)[CH]O",2.017475,2.026411,2.045825,1.413289,1.401418,73.05871,0.29483,0.10577,0.13402,0.04683,1.56376,1.9435,1.98016,1.48612,1.95141,1.07349,1.08117,1.14249,1.21879,0.99132,0.97129,1.0585,1.21462,1.07076,1.08594,1.13103,1.21161,0.48688,-0.5165,-0.25378,-0.53175,2.98880252,-1.950847641,19.17077312,-7.295496521,14.30410488,12.24566626,14.31059145,-0.910342562,0.686195363,26.89356254,-7.585686638,10.90167538,13.14461638,-4.548430934]
["Ni-c_138","C1([CH][CH][CH][N]1)[CH]S",2.055225,2.033699,2.034081,1.405812,1.408139,72.69775,0.33159,0.12812,0.2021,0.05972,1.71224,1.94618,1.97596,1.41169,1.95583,1.0674,1.08154,1.1433,1.21553,0.98631,0.97961,1.05171,1.21379,1.06942,1.095,1.12359,1.21759,0.26766,-0.52237,-0.24933,-0.52437,-0.962936685,3.436749906,18.82759355,-11.2269477,10.66174129,8.396730763,10.77532624,-0.620061456,7.586191156,27.82962611,-11.43333574,6.880032818,9.408487726,-4.46161618]
["Ni-c_139","C1([CH][CH][CH]O1)[CH]O",2.040509,2.034542,2.002581,1.40427,1.41088,72.68531,0.2635,0.08223,0.10939,0.03151,1.57085,1.95598,1.96998,1.53743,1.95309,1.08809,1.04189,1.12596,1.22329,1.00541,0.93275,1.04955,1.22539,1.09329,0.97842,1.13735,1.2283,0.52266,-0.4534,-0.23136,-0.49434,-2.911391631,-8.082250361,2.602600235,-14.14042455,8.080008268,6.093571397,8.759907195,-1.920900354,-14.11062033,2.247531232,-14.5621621,7.06107008,9.513797082,-2.831202756]
["Ni-c_140","[CH]1[CH][CH]C(O1)[CH]S",2.001313,2.049586,2.082576,1.416028,1.397726,72.08193,0.30528,0.10176,0.18265,0.04472,1.71559,1.96223,1.96017,1.45722,1.95893,1.08996,1.00077,1.12678,1.2332,0.99935,0.94426,1.04192,1.22441,1.08173,1.04639,1.125,1.21862,0.3059,-0.48743,-0.22809,-0.46651,5.584760561,-2.367841841,18.89401046,-5.680416931,15.48754231,14.47233718,15.6778937,-2.337091969,-3.922573168,24.64633188,-6.14471158,15.60357267,17.007834,-3.32958312]
["Ni-c_141","C12[CH][CH][CH]C(N2CN([CH]1)[CH3])[N][CH3]",2.042999,2.042412,2.086202,1.412866,1.397319,72.05789,0.34261,0.13454,0.18062,0.07818,1.19245,1.9338,1.97683,1.90793,1.95483,1.06386,1.11557,1.14561,1.21798,0.97977,0.95934,1.07862,1.21224,1.0606,1.09725,1.14725,1.21028,0.29468,-0.53202,-0.24814,-0.55868,3.745238842,9.145071578,29.83728097,-6.340029087,17.94638879,15.3022681,18.06455268,0.73401539,16.58620062,41.03317257,-6.553491046,13.1978857,16.23614605,-4.768001703]
["Ni-c_142","C12[CH][CH][CH]C(N2CN([CH]1)[CH3])N([CH3])[CH3]",2.010667,2.0571,2.104546,1.416477,1.39379,71.87332,0.32436,0.13249,0.15084,0.03974,1.25103,1.93889,1.98185,1.89092,1.95559,1.07483,1.0525,1.144,1.23069,0.98681,0.93197,1.07129,1.2187,1.06893,1.06816,1.16031,1.20912,0.33266,-0.52283,-0.22717,-0.51791,5.771843883,11.05563559,31.2258602,-4.950686807,20.00087849,18.2325164,19.93863891,0.769854368,18.72785962,41.97019372,-5.163996281,16.77133866,19.78768761,-4.169065371]
["Ni-c_143","C12[CH][CH][CH]C(N2CN([CH]1)[CH3])O",2.015458,2.038337,2.08946,1.420526,1.39286,72.44381,0.33405,0.12399,0.16929,0.07011,1.14201,1.93585,1.97758,1.94711,1.95277,1.07042,1.11306,1.13917,1.22172,0.98577,0.95973,1.08009,1.21335,1.06486,1.05898,1.15729,1.20416,0.34237,-0.50242,-0.25713,-0.5598,6.957626312,3.056281807,27.51850916,-3.224261842,21.44513354,19.59140562,21.63541905,0.332961826,8.527118556,36.88984202,-3.512369881,17.89831148,20.12579063,-4.76172723]
["Ni-c_144","C12[CH][CH][CH]C(N2CN([CH]1)[CH3])P([CH3])[CH3]",2.074601,2.062459,2.066082,1.403585,1.405667,71.73686,0.36672,0.16607,0.24206,0.04171,1.4276,1.93679,1.97149,1.81582,1.96397,1.06789,1.04945,1.15555,1.22249,0.98312,0.93999,1.06999,1.21791,1.06968,1.05655,1.1531,1.21801,0.06427,-0.5135,-0.22931,-0.51204,-1.67324914,12.48377179,26.9989315,-12.13587397,12.97594671,11.34427011,13.05286689,0.925414097,16.61091761,37.78235827,-12.47828108,11.30575354,12.63724191,-4.042933978]
["Ni-c_145","C12[CH][CH][CH]C(N2CN([CH]1)[CH3])S",2.050914,2.037987,2.075181,1.412853,1.399844,72.21626,0.36804,0.16487,0.23344,0.0929,1.28323,1.93226,1.97717,1.89018,1.96046,1.06321,1.10873,1.14726,1.2186,0.97993,0.95964,1.07829,1.21359,1.063,1.06695,1.154,1.21063,0.08974,-0.51165,-0.2494,-0.55442,2.137832444,9.432052609,27.75616665,-7.938685486,17.60290424,15.18281153,17.73428601,1.106814688,18.01556737,39.98361943,-8.142356407,13.20206994,15.90016841,-5.014689689]
["Ni-c_146","C12[CH][CH][CH]C(N2CN([CH]1)[CH3])S[CH3]",2.024226,2.054178,2.09195,1.413244,1.396921,71.88259,0.35526,0.15984,0.20525,0.04799,1.32123,1.9368,1.97891,1.87905,1.96015,1.07375,1.03839,1.15968,1.21715,0.98777,0.92602,1.07207,1.22306,1.07232,1.03475,1.15244,1.22276,0.15198,-0.49838,-0.22718,-0.50478,3.422571317,9.340561651,27.11568602,-7.367852189,18.80269709,17.34507294,18.91045311,0.904179159,17.43010682,38.60551962,-7.542117991,17.05439775,18.7545608,-3.839212857]
["Ni-c_147","[cH]1[cH]c(c2c([cH][cH]1)[cH][cH]n2)Cl",2.001787,2.035996,2.063094,1.414844,1.398856,72.44988,0.29727,0.123,0.14871,0.05009,1.24845,1.94628,1.98373,1.8844,1.95734,1.084,1.00639,1.13781,1.23233,0.99769,0.9231,1.06809,1.22359,1.08103,1.00652,1.15964,1.21631,0.35607,-0.47928,-0.23071,-0.47591,4.365963576,-0.524460308,19.86317016,-6.683878839,15.23744882,13.6910069,15.53923093,-1.435811906,2.079241835,27.03702764,-7.071385089,14.12189292,16.07926604,-3.4481549]
["Ni-c_148","[cH]1c(c2c([cH][cH]1)[cH][cH][cH]n2)Cl",2.013474,2.044092,2.063943,1.412533,1.399016,72.11761,0.29798,0.11916,0.15271,0.0469,1.32423,1.94446,1.98715,1.80888,1.95796,1.08379,1.01994,1.13655,1.23402,0.99697,0.92309,1.06413,1.22454,1.08251,0.99505,1.16022,1.21581,0.35551,-0.46941,-0.22699,-0.48953,3.22697645,1.488227816,16.94057371,-7.8878258,15.4728341,13.59250666,16.03810138,-1.167507456,5.006500684,27.92484761,-8.281042392,14.06982214,16.67299718,-3.313340651]
["Ni-c_149","[cH]1[cH]c(c2c([cH][cH]1)[cH][cH]n2)F",1.981581,2.029077,2.060508,1.420955,1.395513,72.79512,0.27837,0.0881,0.10015,0.03753,1.1618,1.94263,1.98278,1.94666,1.95479,1.09164,0.99712,1.13506,1.23758,1.00292,0.92015,1.07146,1.22435,1.08419,1.00618,1.16433,1.21024,0.505,-0.48089,-0.23715,-0.4763,6.942943205,-5.526425349,18.74132724,-4.200396945,17.01397042,15.74229944,17.16105563,-2.076618843,-4.575788487,24.44055943,-4.633026184,16.46450572,17.98045379,-3.441278018]
["Ni-c_150","[cH]1c(c2c([cH][cH]1)[cH][cH][cH]n2)F",1.988225,2.036198,2.0601,1.419357,1.395609,72.62473,0.27667,0.08804,0.10294,0.03378,1.20768,1.94132,1.98577,1.89726,1.95468,1.09097,1.01343,1.13466,1.23724,1.00256,0.91878,1.06817,1.22421,1.08537,0.99571,1.16398,1.21142,0.50915,-0.47257,-0.23199,-0.49103,5.859793174,-3.714808372,18.12262999,-5.322327094,17.30418627,15.79778388,17.66006288,-1.610793697,-1.615267843,25.28263267,-5.77341203,16.58078709,18.48590996,-3.324435028]
["Ni-c_151","[CH]1C(C2C([CH][CH]1)[CH][CH][N]2)[N][CH3]",2.03965,2.058267,2.035492,1.405299,1.40521,72.36262,0.2912,0.10491,0.13377,0.02851,1.23047,1.88805,1.98262,1.89742,1.95588,1.07996,1.03599,1.15212,1.22147,0.99572,0.92053,1.06944,1.22373,1.08078,1.01877,1.14742,1.22251,0.48305,-0.4857,-0.22776,-0.50565,-0.343490816,3.845696918,16.41124707,-11.35243527,12.29342918,10.65704626,12.94377741,-0.840356372,8.185635144,22.05681711,-11.62092672,10.64342741,13.08818378,-3.536748644]
["Ni-c_152","[cH]1[cH]c(c2c([cH][cH]1)[cH][cH]n2)[N][CH3]",2.04522,2.030453,2.044516,1.405389,1.4071,72.64625,0.30743,0.11034,0.14911,0.06073,1.13997,1.93959,1.97882,1.91387,1.9523,1.06624,1.08414,1.15021,1.21183,0.98506,0.95257,1.0778,1.21359,1.06681,1.11072,1.1388,1.21748,0.44143,-0.55015,-0.24713,-0.52873,-0.154112063,3.985239454,21.46939057,-10.3880848,11.06730978,8.238636521,11.03703243,-0.490198262,8.462823881,30.90015929,-10.59625497,6.421573384,9.506543694,-4.595126463]
["Ni-c_153","[CH]1C(c2c([CH][CH]1)[cH][cH][cH]n2)[N][CH3]",2.066879,2.034337,2.030855,1.403278,1.408418,72.40547,0.30793,0.10905,0.14751,0.06893,1.28629,1.93692,1.97852,1.769,1.95226,1.06556,1.10369,1.15171,1.20948,0.98452,0.95521,1.073,1.21422,1.06733,1.10042,1.1327,1.22081,0.4374,-0.5377,-0.24508,-0.54662,-1.483379674,5.56650755,22.00577231,-11.70573093,11.3495186,7.188708752,11.53177825,-0.050418546,11.37757081,32.69973624,-11.91316628,4.988817452,9.703979048,-4.53452594]
["Ni-c_154","[cH]1[cH]c(c2c([cH][cH]1)[cH][cH]n2)N([CH3])[CH3]",2.028918,2.043072,2.053609,1.40827,1.403287,72.32385,0.28597,0.10824,0.12802,0.03875,1.19857,1.94848,1.98412,1.89061,1.95284,1.0767,1.03937,1.14222,1.22633,0.99094,0.92609,1.07013,1.21941,1.07391,1.07114,1.15354,1.21622,0.45964,-0.53093,-0.22503,-0.50091,2.145899085,5.281178126,22.06439743,-8.67095326,12.43187734,10.601794,12.75897509,-0.815878462,9.519139074,31.27216542,-8.962683914,10.37458392,12.58064239,-3.763422199]
["Ni-c_155","[cH]1c(c2c([cH][cH]1)[cH][cH][cH]n2)N([CH3])[CH3]",2.04164,2.052797,2.052467,1.406283,1.402826,71.99233,0.28575,0.10842,0.12299,0.03266,1.3636,1.94522,1.98551,1.72711,1.95318,1.07662,1.05632,1.13846,1.22844,0.99022,0.93244,1.06129,1.21883,1.07458,1.06526,1.15043,1.21502,0.47077,-0.52138,-0.22123,-0.51597,1.375232718,8.122901087,23.91939229,-9.479565156,13.38016418,11.00358426,13.9715842,-0.430153712,13.49727637,33.60016288,-9.80611885,10.77894635,13.72093411,-3.691974538]
["Ni-c_156","[CH]1C(C2C([CH][CH]1)[CH][CH][N]2)O",2.041389,2.055332,2.015455,1.400194,1.412015,72.55396,0.27566,0.09698,0.1225,0.02805,1.192,1.86766,1.9904,1.94706,1.95552,1.08576,0.98763,1.15966,1.21721,1.00172,0.91536,1.0718,1.22701,1.08766,1.00519,1.14628,1.22802,0.52032,-0.48269,-0.2342,-0.46697,-2.468601122,-2.615331785,7.369555251,-13.56200214,6.991607233,5.056059541,7.188073084,-2.618560324,-3.981382777,8.608681678,-13.92565862,5.986806218,8.027154983,-3.139780171]
["Ni-c_157","[cH]1[cH]c(c2c([cH][cH]1)[cH][cH]n2)O",2.024724,2.02411,2.042591,1.412481,1.402356,72.99922,0.29456,0.10328,0.14105,0.0576,1.09106,1.93942,1.98215,1.9524,1.95084,1.07204,1.08677,1.14326,1.21798,0.99052,0.95149,1.07961,1.21496,1.06999,1.06751,1.15008,1.21093,0.47992,-0.51562,-0.25464,-0.53587,2.446808955,-1.910976283,19.10583023,-7.835697917,13.80399385,11.48169291,13.82016917,-0.781600728,1.029886982,26.89433061,-8.110230405,9.933149465,12.47277029,-4.571983894]
["Ni-c_158","[cH]1c(c2c([cH][cH]1)[cH][cH][cH]n2)O",2.043124,2.028298,2.035148,1.410733,1.403216,72.79015,0.29575,0.10074,0.1425,0.06218,1.16536,1.93597,1.98282,1.87652,1.94972,1.07143,1.10607,1.1455,1.21687,0.98985,0.95146,1.07737,1.21502,1.0708,1.06024,1.14695,1.21232,0.47964,-0.50774,-0.25178,-0.55566,1.29174063,-0.732878342,19.03239524,-8.988487125,14.15642229,10.84091986,14.36838952,-0.421600124,3.592259434,28.015103,-9.242053249,9.025576732,12.79757636,-4.566461806]
["Ni-c_159","[cH]1[cH]c(c2c([cH][cH]1)[cH][cH]n2)O[CH3]",1.997965,2.035467,2.063026,1.414671,1.398929,72.5495,0.2784,0.09724,0.11592,0.04346,1.1638,1.945,1.98383,1.92079,1.95352,1.08437,1.01535,1.13958,1.22953,0.99697,0.92014,1.07011,1.22213,1.07861,1.04924,1.15457,1.21878,0.49463,-0.51695,-0.22763,-0.48424,4.984260474,-0.021753262,20.97389612,-5.993762167,14.54279525,12.8331794,14.77432134,-1.352882695,2.580427797,28.79353982,-6.34414869,12.99794031,15.08463382,-3.631443041]
["Ni-c_160","[CH]1C2C(C([CH][CH][CH]1)[N][CH3])O[CH][CH]2",1.998266,2.039641,2.067697,1.415028,1.397639,72.39377,0.28341,0.09332,0.11853,0.04405,1.174,1.94687,1.97922,1.91314,1.95298,1.08486,1.02047,1.13956,1.23642,0.9969,0.9155,1.07214,1.22496,1.07904,1.03578,1.1568,1.21169,0.49069,-0.49905,-0.22775,-0.4965,4.512517281,1.460109721,21.10400405,-6.484346975,15.90164494,13.50550303,16.14418509,-0.832890258,4.570091951,30.38797622,-6.84475044,13.60016416,16.4837615,-3.596608078]
["Ni-c_161","[cH]1c(c2c([cH][cH]1)[cH][cH][cH]n2)O[CH3]",2.00751,2.043981,2.062394,1.412732,1.398587,72.27496,0.27746,0.09715,0.11478,0.03977,1.2693,1.94423,1.98596,1.81058,1.9537,1.08391,1.03383,1.13639,1.23,0.99645,0.92229,1.06409,1.2226,1.07944,1.03799,1.15201,1.21944,0.50332,-0.50463,-0.22371,-0.49934,4.032757648,2.662085045,21.19177701,-7.035076734,15.19529647,13.02541207,15.64966642,-0.902004837,6.245049174,30.29398087,-7.385252414,13.14990566,15.89949384,-3.511683385]
["Ni-c_162","[CH]1C(C2C([CH][CH]1)[CH][CH][N]2)P[CH3]",2.047532,2.066591,2.05324,1.406754,1.403779,72.0284,0.32605,0.13788,0.21769,0.03918,1.38959,1.89156,1.96151,1.83681,1.95771,1.07896,1.0129,1.16312,1.21223,0.99357,0.92492,1.06487,1.2312,1.07944,1.00251,1.13597,1.2326,0.2388,-0.4671,-0.23275,-0.48323,-0.081783378,2.454750094,11.35784942,-11.09713157,12.92086388,12.05865887,13.38743639,-1.503093528,5.55442359,16.21569926,-11.50751683,12.51100949,13.99327847,-3.582998014]
["Ni-c_163","[cH]1[cH]c(c2c([cH][cH]1)[cH][cH]n2)P([CH3])[CH3]",2.08766,2.055203,2.027897,1.39791,1.41353,72.04402,0.32845,0.13588,0.21203,0.04059,1.40196,1.95114,1.97076,1.79335,1.95881,1.07117,1.03886,1.15236,1.21903,0.98784,0.938,1.06719,1.21842,1.07426,1.05544,1.14568,1.22344,0.20181,-0.51465,-0.22983,-0.49807,-3.610573313,7.928325296,16.2381453,-14.40209496,7.003745787,5.531249646,7.48177663,-0.462029338,12.15114129,26.0309032,-14.55777392,5.332642731,7.152158177,-3.687192284]
["Ni-c_164","[cH]1c(c2c([cH][cH]1)[cH][cH][cH]n2)P([CH3])[CH3]",2.114271,2.065299,2.019857,1.394279,1.415918,71.64719,0.32981,0.12728,0.21132,0.03289,1.58502,1.95037,1.97077,1.61827,1.95921,1.07083,1.05407,1.15093,1.21829,0.98681,0.9449,1.05871,1.21793,1.07555,1.06048,1.13839,1.22529,0.21027,-0.51555,-0.22668,-0.51051,-5.325351065,9.273487107,19.65638679,-16.12024872,6.759907951,4.850614649,7.559669446,-0.218492707,15.55580347,27.77588301,-16.2633712,4.699478866,7.218442058,-3.53510896]
["Ni-c_165","[CH]1C(C2C([CH][CH]1)[CH][CH][N]2)S",2.038202,2.070563,2.050489,1.405947,1.404895,72.11571,0.31913,0.12978,0.18688,0.03743,1.32073,1.83142,1.98738,1.89275,1.95938,1.08379,0.99989,1.16181,1.2195,0.99655,0.91516,1.06795,1.23092,1.08203,1.00451,1.14693,1.22583,0.3294,-0.47567,-0.22874,-0.48163,0.525125468,2.335466718,17.32221902,-10.59905806,12.42868269,11.47290966,12.71414326,-1.915944907,0.677014264,21.28793789,-10.93695964,12.48812044,13.77397,-3.419534169]
["Ni-c_166","[cH]1[cH]c(c2c([cH][cH]1)[cH][cH]n2)S",2.063121,2.030502,2.032642,1.405305,1.408995,72.61018,0.32976,0.1373,0.20048,0.07666,1.25217,1.94117,1.97881,1.87282,1.95629,1.06569,1.08327,1.14988,1.21489,0.98511,0.95617,1.07653,1.21364,1.06822,1.07493,1.14424,1.2175,0.24482,-0.52168,-0.2494,-0.53042,-1.475225809,3.799384797,20.84765178,-11.74151531,10.27033694,7.602277375,10.41398653,-0.40662648,8.385114925,28.2988624,-11.92111495,5.832956454,8.83160084,-4.494766279]
["Ni-c_167","[cH]1c(c2c([cH][cH]1)[cH][cH][cH]n2)S",2.089768,2.036092,2.025532,1.402863,1.410405,72.20298,0.3288,0.13017,0.20529,0.08559,1.36355,1.93624,1.98164,1.77001,1.957,1.06501,1.10265,1.1511,1.21469,0.9838,0.95705,1.07373,1.21391,1.06907,1.06678,1.14237,1.21889,0.23131,-0.51413,-0.24637,-0.55006,-3.108289209,5.38529082,17.05858325,-13.35823208,10.37907815,6.585541747,10.56544862,-0.052008029,10.60215168,30.28869661,-13.53457494,4.518718335,8.831964796,-4.431130489]
["Ni-c_168","[cH]1[cH]c(c2c([cH][cH]1)[cH][cH]n2)S[CH3]",2.039871,2.043314,2.046856,1.406162,1.40569,72.28551,0.31494,0.13313,0.17842,0.04723,1.30714,1.94586,1.97452,1.85439,1.95623,1.07664,1.02653,1.1607,1.20989,0.99229,0.9251,1.07137,1.21925,1.07695,1.03665,1.14149,1.2318,0.28212,-0.50264,-0.22634,-0.48975,0.736332784,4.155810477,17.51847277,-10.18097952,11.55727838,10.25843308,12.33196457,-0.846423138,7.884531373,27.50339934,-10.48903045,10.14101968,12.20610489,-3.587116989]
["Ni-c_169","[cH]1c(c2c([cH][cH]1)[cH][cH][cH]n2)S[CH3]",2.055649,2.052032,2.044902,1.403809,1.406039,71.93555,0.31632,0.12635,0.18083,0.03876,1.42235,1.94444,1.9798,1.73864,1.95606,1.07669,1.04355,1.15618,1.21306,0.99143,0.92293,1.06509,1.22486,1.0783,1.02768,1.14226,1.23133,0.29035,-0.4954,-0.22256,-0.5052,-0.534280839,6.449171274,22.07710702,-11.48259841,11.99886344,10.26211029,13.07199967,-0.484211816,10.58182036,28.63072106,-11.73845934,10.13415472,12.93615003,-3.495902136]
["Ni-c_170","[cH]1c(c2c([cH][cH]1)[cH][cH]n2)Cl",1.988206,2.018463,2.071876,1.418172,1.399148,72.89761,0.29701,0.12095,0.15675,0.07154,1.22698,1.93747,1.98624,1.87318,1.95581,1.0764,1.03631,1.13724,1.22717,0.9919,0.95124,1.07265,1.21852,1.07117,1.06276,1.15325,1.20888,0.36884,-0.5121,-0.25224,-0.49308,6.073255134,-1.286257448,22.13592353,-4.354335816,15.26414937,12.83955741,15.2407558,-1.208960766,1.919239335,31.722444,-4.611495689,11.52960519,14.16702972,-4.411445501]
["Ni-c_171","[cH]1c(c2c([cH][cH]1)[cH][cH]n2)F",1.968873,2.009698,2.070592,1.424217,1.396325,73.24048,0.27407,0.08923,0.11426,0.05984,1.13785,1.92883,1.98663,1.94169,1.95385,1.083,1.03616,1.13103,1.23264,0.99659,0.9477,1.07629,1.22064,1.07395,1.05863,1.16285,1.20103,0.51017,-0.51279,-0.25927,-0.49839,8.571509241,-6.44813902,22.86803318,-1.887708213,16.49787922,14.68792451,16.27516462,-1.675143593,-4.813583402,29.75543233,-2.208437359,13.62159175,15.3080826,-4.405381244]
["Ni-c_172","[cH]1c(c2c([cH][cH]1)[cH][cH]n2)N([CH3])[CH3]",2.061671,2.026565,2.022267,1.404801,1.409845,72.70116,0.28942,0.10807,0.13194,0.05565,1.19318,1.94176,1.98602,1.87149,1.95226,1.06643,1.11906,1.14457,1.20979,0.98584,0.95542,1.07457,1.21418,1.06937,1.06246,1.14313,1.22053,0.4645,-0.51231,-0.24827,-0.55639,-2.318221488,4.684593701,19.14658951,-12.59484545,10.29393508,7.27850857,10.89072533,0.655907965,11.58895947,25.81170518,-12.76675684,5.108835014,8.549328645,-4.539086682]
["Ni-c_173","[cH]1[cH]c(c2c([cH][cH]1)[cH][cH]n2)O",2.024708,2.024115,2.042612,1.412487,1.40235,72.99916,0.29456,0.10328,0.14105,0.0576,1.09105,1.93942,1.98215,1.9524,1.95084,1.07204,1.08678,1.14325,1.21799,0.99052,0.95149,1.07961,1.21497,1.06999,1.06751,1.15008,1.21093,0.47992,-0.51561,-0.25464,-0.53588,2.446839075,-1.910943653,19.10586286,-7.835665287,13.80402648,11.48172555,13.8202018,-0.781568098,1.029919613,26.89436324,-8.110197774,9.933182723,12.47280292,-4.571951264]
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