can,E,ES_root_dipole,ES_root_electronic_spatial_extent,ES_root_molar_volume,E_thermal_correction,dipole,electronegativity,hardness,homo_energy,lumo_energy,molar_mass,molar_volume,C1_APT_charge,C1_ES_root_Mulliken_charge,C1_ES_root_NPA_Rydberg,C1_ES_root_NPA_charge,C1_ES_root_NPA_core,C1_Mulliken_charge,C1_NMR_anisotropy,C1_NMR_shift,C1_NPA_Rydberg,C1_NPA_charge,C1_NPA_core,C1_VBur,I1_APT_charge,I1_ES_root_Mulliken_charge,I1_ES_root_NPA_Rydberg,I1_Mulliken_charge,I1_NMR_anisotropy,I1_NMR_shift,I1_NPA_Rydberg,rate
BrC(C1=CC=CC=C1)C1=C(I)C=CC=C1,-3083.4096473267,6.0774537342,4469.7727728319,2208.5167764282,0.2040527884,2.8966662174,0.1516047027,0.1029993438,-0.2546040466,-0.0486053589,373.0305,2067.6838072543,0.4512265558,-0.3421695646,0.0292739391,-0.2384243463,1.9986736541,-0.4283539289,84.1968149597,62.6031088128,0.0267208046,-0.2039532551,1.9985746655,0.6844938931,-0.2459838265,0.0307558581,0.0235596979,0.1662941522,25.0781816776,45.9404776842,0.0050624932,1.3736081349711704
BrC1=C(Br)C=C(I)C(I)=C1,-5394.777171,3.865,4607.8001,2190.935,0.070125,0.5089,0.16378,0.09174,-0.25552,-0.07204,487.6988,1682.325,0.284735,-0.308251,0.03091,-0.2322,1.99846,-0.35719,84.3962,57.7823,0.03066,-0.25054,1.99844,0.659219635,-0.163304,0.128276,0.01203,0.229804,31.7218,42.3365,0.00567,0.9680189226385989
BrC1=C(Br)C=C(I)C=C1,-5383.980108,3.7477,3374.4798,1640.7465,0.079239,1.86485,0.150375,0.103035,-0.25341,-0.04734,361.8022,1586.0545,0.501284,-0.332066,0.03053,-0.25129,1.99874,-0.403793,107.2662,65.4011,0.02787,-0.22995,1.99864,0.6264946507,-0.239397,0.045092,0.0216,0.186868,30.2602,44.5242,0.00549,3.056470222958807
BrC1=C(C(I)=CC=C1)N(=O)=O,-3017.699502,10.0837,2720.7408,1308.332,0.093188,6.1187,0.177595,0.089005,-0.2666,-0.08859,327.9037,1207.691,0.385357,-0.39585,0.02928,-0.22591,1.99852,-0.413823,111.3481,73.0935,0.02882,-0.24111,1.99855,0.667872876,-0.138246,0.361878,0.00562,0.257586,29.0735,44.3839,0.00583,0.7750899577524921
BrC1=C(C=C(I)C=C1)C#N,-2905.530892,9.7114,3016.5063,1086.079,0.088288,5.4836,0.16457,0.09511,-0.25968,-0.06946,307.9159,1391.538,0.400881,-0.420353,0.02763,-0.21639,1.99862,-0.4191,115.883,64.9726,0.0283,-0.24385,1.99864,0.6258653241,-0.211125,0.465694,0.0037,0.206043,30.1351,44.1933,0.00555,3.5498997276747963
BrC1=C(C=C(I)C=C1)N(=O)=O,-3017.703953,13.6462,3242.6032,1509.1415,0.093236,4.7489,0.17935,0.08163,-0.26098,-0.09772,327.9037,1356.532,0.405735,-0.41929,0.02823,-0.19343,1.99862,-0.430508,114.509,64.3446,0.02844,-0.2402,1.99865,0.6238200126,-0.207366,0.488586,0.00378,0.211365,30.1628,44.0316,0.00559,2.1998902687136384
BrC1=C(C=CC(I)=C1)C#N,-2905.531509,8.8599,2871.5377,1194.838,0.088281,5.0047,0.16733,0.09788,-0.26521,-0.06945,307.9159,1626.308,0.637111,-0.455876,0.02702,-0.32431,1.99865,-0.392941,122.3589,56.3665,0.0282,-0.21179,1.99867,0.6269666457,-0.244344,0.371668,0.00592,0.212726,30.0702,43.5824,0.00554,1.6035801856354808
BrC1=C(C=CC=C1I)C#N,-2905.528782,6.3979,2339.6786,1343.838,0.088207,6.0398,0.166755,0.098845,-0.2656,-0.06791,307.9159,1311.061,0.207546,-0.367143,0.03069,-0.28563,1.99853,-0.438137,90.3669,58.2856,0.03022,-0.26011,1.99848,0.65874764,-0.139895,0.140449,0.0219,0.237248,29.8476,43.1131,0.00561,-0.26663881841561143
BrC1=C(C=O)C(I)=CC=C1,-2926.5839569349,2.4082149971,2669.3616659319,1122.6186934016,0.0992089613,4.9228424988,0.1693591126,0.0889221795,-0.2582812922,-0.0804369331,310.9165,1314.6716061808,0.5734864866,-0.4652615754,0.0256607993,-0.2222100428,1.998602743,-0.4317924901,116.7757155924,53.6839502879,0.0267730458,-0.1796689437,1.998637581,0.6624169024,-0.2083942942,0.2510013669,0.0048466303,0.2023484988,27.2681851073,44.829584054,0.0050367606,1.5666929800335403
BrC1=C(C=O)C=C(I)C=C1,-2926.5917460778,1.9327248459,3057.5831841348,1434.8580114632,0.0992706096,3.7835358384,0.1688733698,0.0874924266,-0.2563657964,-0.0813809431,310.9165,1278.6997601037,0.4139814673,-0.4073353192,0.0277283892,-0.2295158892,1.9986287096,-0.4095603473,105.5757492301,64.2630625474,0.0279829072,-0.2415093683,1.9986387096,0.6256673877,-0.2423001114,0.169108779,0.0054251617,0.1862433964,29.5892826044,44.6154542214,0.0054738713,1.3474877375996914
BrC1=C(C=O)C=CC=C1I,-2926.5887014342,1.420154146,2436.5781067735,1359.3676735056,0.0992328149,3.160075185,0.170716381,0.0908144385,-0.2615308195,-0.0799019425,310.9165,1170.548425028,0.2047166528,-0.4242658442,0.0294044765,-0.248362459,1.9984915781,-0.4263445922,77.671378977,57.1228982055,0.0299473748,-0.2605038851,1.9984907891,0.6602381127,-0.1658294396,0.2046310011,0.0054452656,0.2176202993,28.776633257,43.7340901218,0.0054907891,1.1561706185611993
BrC1=C(CC#N)C=C(I)C=C1,-2944.789305,5.2149,3377.8298,1755.843,0.118154,4.7025,0.14667,0.10659,-0.25326,-0.04008,321.9427,1534.232,0.475986,-0.322992,0.03115,-0.26859,1.99875,-0.406496,106.1034,65.0957,0.02796,-0.22971,1.99864,0.6267306482,-0.244613,-0.012263,0.0252,0.178331,29.771,44.7732,0.00542,1.5409513926610412
BrC1=C(I)C(=CC=C1)C#N,-2905.528167,8.0184,2487.0023,1250.381,0.088176,5.6202,0.167175,0.099385,-0.26656,-0.06779,307.9159,1250.381,0.264488,-0.3439,0.03029,-0.24758,1.99852,-0.429713,99.6879,56.2912,0.02989,-0.22758,1.99847,0.6851793581,-0.097744,0.127118,0.02157,0.280701,27.928,43.0428,0.00574,2.119405329748009
BrC1=C(I)C(=CC=C1)N(=O)=O,-3017.700213,7.2627,2874.958325,1129.693,0.093099,4.8252,0.18031,0.08657,-0.26688,-0.09374,327.9037,1357.25675,0.24302,-0.45499675,0.0288,-0.30415,1.99836,-0.427038,94.951225,66.435725,0.02995,-0.26493,1.9984,0.6938325991,-0.050587,0.49321775,0.00461,0.290557,27.7754,43.229,0.00581,1.1929921056643424
BrC1=C(I)C=C(C=C1)C#N,-2905.530369,3.5299,2814.3828,1535.268,0.088216,3.3519,0.16637,0.09891,-0.26528,-0.06746,307.9159,1291.02,0.2026,-0.35934,0.03077,-0.2898,1.99853,-0.431379,91.9246,59.4666,0.03018,-0.2615,1.99848,0.6581183134,-0.137953,0.128736,0.02215,0.240274,29.6057,43.2019,0.00563,2.0997556584987658
BrC1=C(I)C=C(C=C1)N(=O)=O,-3017.710875,14.3517,3367.679225,1454.575,0.093174,3.5474,0.18496,0.08309,-0.26805,-0.10187,327.9037,1377.568,0.17347,-0.45203,0.02887,-0.23833,1.99845,-0.443827,89.9022,58.8154,0.03028,-0.26033,1.99849,0.6581183134,-0.133108,0.663084,0.00273,0.246789,29.7649,42.9529,0.00565,1.3681846898708976
BrC1=C(I)C=C(C=O)C=C1,-2926.5924089957,4.3161979177,2858.9269218297,1548.4070037221,0.0991067842,2.5236696617,0.1703962195,0.0921022282,-0.2624984477,-0.0782939913,310.9165,1215.6806650813,0.2037360212,-0.4261008755,0.0294088859,-0.2532102771,1.9984753597,-0.4255814347,83.3661303547,59.3382631568,0.0298420876,-0.2609827098,1.99847,0.6577029032,-0.1643036651,0.206488901,0.005513921,0.2224122902,29.1424417295,43.5683950179,0.0055592807,1.106386204314433
BrC1=C(I)C=CC(=C1)C#N,-2905.530137,1.7573,2741.8508,1551.557,0.088238,3.6548,0.16623,0.09865,-0.26488,-0.06758,307.9159,1373.217,0.369557,-0.339032,0.03034,-0.26991,1.99855,-0.411269,99.1402,52.4341,0.02973,-0.24486,1.99849,0.6581183134,-0.173783,0.121721,0.0221,0.242877,28.873,43.0647,0.00564,3.2074945909105876
BrC1=C(I)C=CC(=C1)N(=O)=O,-3017.710612,14.7631,3251.4411,1445.90775,0.093194,3.8725,0.18569,0.0836,-0.26929,-0.10209,327.9037,1419.933,0.420286,-0.440549,0.02942,-0.29763,1.99847,-0.413139,104.5739,48.7704,0.02977,-0.24122,1.9985,0.6571743235,-0.17534,0.465677,0.005,0.2542,28.3465,42.886875,0.00567,1.509580702860265
BrC1=C(I)C=CC(C=O)=C1,-2926.5920536348,4.361847896,2777.5738266046,1381.5876561305,0.0991663959,2.6625999095,0.1707017268,0.0922464471,-0.2629481739,-0.0784552797,310.9165,1597.6259287407,0.4095432043,-0.4452170927,0.0283592385,-0.293686799,1.99849,-0.4138023172,95.7604457895,51.330466043,0.02939,-0.2404378167,1.9985,0.6565937123,-0.192178507,0.1867587127,0.00553,0.2316615323,28.3937406352,43.3107649947,0.00559,3.219932554533675
BrC1=C(I)C=CC=C1N(=O)=O,-3017.701048,9.1104,2641.400175,1422.3445,0.093107,5.2721,0.180285,0.085645,-0.26593,-0.09464,327.9037,1454.67075,0.214423,-0.435792,0.02991,-0.22663,1.99852,-0.443254,87.089,55.9565,0.03023,-0.25324,1.99852,0.6600849591,-0.138881,0.382764,0.00485,0.237272,29.8507,42.9091,0.00557,1.6472659405702887
BrC1=C(OC2=C(I)C=CC=C2)C=CC(=C1)C#N,-3211.4710956869,11.7502501277,5951.7739756417,2170.8772448965,0.179409096,5.404037086,0.1540412239,0.1003504725,-0.2543916964,-0.0536907514,400.0129,2220.8843326439,0.2758661437,-0.3651219584,0.0299587082,-0.3011920287,1.9986330287,-0.4461678089,88.2585437817,71.5252110745,0.0271887783,-0.2746524753,1.9985527785,0.6835349635,-0.1740219584,0.0866100988,0.023486229,0.1994902268,24.7217418591,46.3414404559,0.0056227547,0.588983640636418
BrC1=CC(=C(I)C=C1)N(=O)=O,-3017.703325,11.2969,3446.956825,1455.131625,0.093166,4.4281,0.179215,0.082175,-0.26139,-0.09704,327.9037,1489.470875,0.401288,-0.435793,0.02639,-0.26619,1.99851,-0.410101125,120.4640125,69.9353,0.02791,-0.24359,1.99857,0.6632315922,-0.117734,0.595560875,0.00349,0.263819,29.4095,43.4459,0.0057,2.739006593919349
BrC1=CC(Br)=C(Br)C=C1I,-7954.589498,3.7755,5191.6143,2011.898,0.070513,0.3272,0.158045,0.098055,-0.2561,-0.05999,440.6983,2011.898,0.291558,-0.346336,0.03116,-0.25615,1.99852,-0.420619,87.575,60.921,0.02996,-0.25527,1.99846,0.659219635,-0.156708,0.07912,0.01783,0.242211,30.1302,43.3882,0.00569,2.688730729820815
BrC1=CC(Br)=C(I)C(Br)=C1,-7954.587513,4.4463,5212.8983,1647.475,0.070402,0.9905,0.16325,0.09569,-0.25894,-0.06756,440.6983,1523.914,0.056774,-0.364387,0.03085,-0.26487,1.99834,-0.436085,65.1157,57.2182,0.03134,-0.28808,1.99831,0.6872246696,-0.091855,0.188153,0.01728,0.27407,28.4165,42.5364,0.00578,0.5409255102380311
BrC1=CC(Br)=C(I)C=C1,-5383.979481,5.5009,3698.4085,1028.472,0.07919,1.683,0.15294,0.10092,-0.25386,-0.05202,361.8022,1485.571,0.252799,-0.336897,0.03063,-0.26263,1.99853,-0.417788,84.9437,61.5241,0.02934,-0.26365,1.99847,0.6567023285,-0.167909,0.063214,0.02049,0.220177,29.1758,43.9411,0.0056,0.7313932725968258
BrC1=CC(C=O)=C(I)C=C1,-2926.591091501,2.6940206146,3170.6303436672,1501.1464990117,0.0992396949,3.8090738678,0.1695108046,0.0876425671,-0.2571533717,-0.0818682374,310.9165,1522.1788152628,0.5506326059,-0.4566261882,0.0256078696,-0.2382326494,1.9985692846,-0.4277377956,116.7800202576,58.3768856939,0.026682909,-0.1975903791,1.9986092846,0.6572308507,-0.2097121556,0.2477455694,0.0051520989,0.2065717528,26.2567297826,45.8225900331,0.0051986166,2.094516971131241
BrC1=CC(C=O)=CC(I)=C1,-2926.5937249147,3.3770271447,3131.4404651894,1274.0083392384,0.0991993713,2.6092889347,0.1710568564,0.0911062844,-0.2621631409,-0.079950572,310.9165,1485.2116872278,0.4688425618,-0.4167222207,0.0279465731,-0.2203135833,1.99865,-0.41650996,108.355701822,62.7787621127,0.0282837183,-0.2278143119,1.99866,0.6271958931,-0.2340286768,0.1749650696,0.005415429,0.1922221333,30.3080035086,44.0996678902,0.005460286,2.8220091769772466
BrC1=CC(I)=C(Br)C=C1,-5383.9795195,6.1624,3879.74865,1384.108,0.079186,1.46795,0.15514,0.10004,-0.25518,-0.0551,361.8022,1644.094,0.316197,-0.339123,0.031155,-0.266215,1.99855,-0.4196285,84.34195,60.0375,0.02965,-0.249435,1.99847,0.6588263059,-0.162098,-0.019395,0.017875,0.2239405,29.8428,43.4663,0.00559,2.249760296516078
BrC1=CC(I)=C(Br)C=C1I,-5394.777623,0.0,3856.2563,1499.728,0.070137,0.0,0.160545,0.094525,-0.25507,-0.06602,487.6988,1542.578,0.313541,-0.375618,0.03112,-0.23576,1.99848,-0.421916,89.1171,60.0421,0.03013,-0.25313,1.99846,0.6565449969,-0.161014,0.202928,0.01178,0.241627,30.0529,43.4321,0.00569,1.6656672877479293
BrC1=CC(I)=C(C=C1)N(=O)=O,-3017.704004,5.0936,3486.9588,1373.99275,0.093211,3.5565,0.18298,0.08645,-0.26943,-0.09653,327.9037,1253.01225,0.504376,-0.447198,0.02684,-0.27559,1.99854,-0.408103,120.3675,68.055625,0.02821,-0.22785,1.99858,0.6658275645,-0.111472,0.478486,0.00421,0.267011,30.0598,42.9635,0.00567,2.663574420386074
BrC1=CC(I)=C(I)C=C1,-2824.167139,5.7593,3344.8426,1682.028,0.078793,1.3976,0.16038,0.09347,-0.25385,-0.06691,408.8027,1601.931,0.311655,-0.304075,0.03074,-0.24294,1.99848,-0.354028,81.071,56.89,0.03034,-0.24472,1.99845,0.6612649465,-0.170174,0.032244,0.01171,0.212136,31.4659,42.4037,0.00557,2.861457887878906
BrC1=CC(I)=CC(=C1)C#N,-2905.531248,9.0344,3100.2707,1414.625,0.088226,3.7611,0.16753,0.09875,-0.26628,-0.06878,307.9159,1233.263,0.468133,-0.436486,0.02782,-0.23726,1.99863,-0.420334,116.5001,62.9286,0.02858,-0.22957,1.99866,0.6263373191,-0.203421,0.465669,0.00375,0.211722,30.8815,43.6933,0.00554,2.6845954338335685
BrC1=CC(I)=CC(=C1)N(=O)=O,-3017.711587,14.0753,3508.6359,1477.07925,0.09316,3.8702,0.18554,0.08198,-0.26752,-0.10356,327.9037,1167.512,0.440682,-0.44257,0.02797,-0.21461,1.99864,-0.437161,116.0327,62.4774,0.0286,-0.2291,1.99867,0.6274386407,-0.195442,0.538665,0.00332,0.218675,30.9818,43.4813,0.00557,3.099203026156143
BrC1=CC(I)=CC(Br)=C1,-5383.981232,0.8486,3874.6975,1307.5015,0.079202,0.2772,0.15792,0.10373,-0.26165,-0.05419,361.8022,1768.973,0.556829,-0.34852,0.02969,-0.24994,1.99876,-0.410638,109.3566,63.8783,0.02812,-0.21616,1.99866,0.6271239773,-0.228286,0.127201,0.02184,0.194112,31.1075,43.9611,0.00547,0.6121043146469112
BrC1=CC(I)=CC(I)=C1,-2824.169981,0.6482,2789.588,2080.881,0.078887,0.2686,0.16252,0.09768,-0.2602,-0.06484,408.8027,1789.558,0.558426,-0.361502,0.02939,-0.22869,1.99874,-0.404896,107.0855,63.9819,0.02823,-0.21578,1.99865,0.6279106356,-0.240087,0.132557,0.01403,0.191903,31.1487,43.9588,0.00545,-0.06184302863079827
BrC1=CC(I)=CC=C1C=O,-2926.5919081114,2.0241213554,2932.1908653359,1283.0645191524,0.099321693,2.6200600755,0.1722694852,0.0914349132,-0.2637043984,-0.080834572,310.9165,1607.1074023107,0.673260005,-0.4306413574,0.0269916266,-0.2605102499,1.9986591867,-0.3998703744,119.6896999657,54.8451101568,0.0280340664,-0.2066618093,1.9986691867,0.6275831768,-0.2640658978,0.1564629508,0.0054391867,0.2016774639,29.486929882,43.8826649121,0.00549,2.880721757242556
BrC1=CC2=C(C=CC=C2)C=C1I,-2966.8396,14.0919,3664.865,1422.534,0.137707,3.8486,0.145325,0.089195,-0.23452,-0.05613,332.9659,1641.386,0.311263,-0.349147,0.03141,-0.29314,1.9986,-0.434183,72.4241,64.1087,0.02911,-0.25769,1.99849,0.6574889868,-0.203247,-0.160403,0.01591,0.201689,29.4712,44.0591,0.00546,1.4227873914794837
BrC1=CC2=CC=C(I)C=C2C=C1,-2966.843331,1.2135,4857.2609,1796.441,0.137778,0.179,0.14582,0.08909,-0.23491,-0.05673,332.9659,1319.834,0.533035,-0.401428,0.02759,-0.18564,1.99865,-0.417859,97.1291,66.3681,0.02735,-0.2296,1.99866,0.6269666457,-0.298828,0.270159,0.00473,0.155306,29.5215,44.9497,0.00531,1.4566834208489188
BrC1=CC=C(C#N)C(I)=C1,-2905.531222,5.6981,3078.8638,1424.969,0.088245,4.5464,0.168,0.09884,-0.26684,-0.06916,307.9159,1112.171,0.519633,-0.445128,0.0262,-0.23014,1.99859,-0.408232,122.8424,59.091,0.02835,-0.19315,1.99864,0.6567023285,-0.164048,0.590453,0.00356,0.251585,29.5648,43.4956,0.00568,2.4141406870295605
BrC1=CC=C(C=C1)C(=O)C1=C(I)C=CC=C1,-3157.383912,6.0862,6666.7225,2240.446,0.185616,3.95225,0.166165,0.090035,-0.2562,-0.07613,387.0141,1983.3455,0.467828,-0.399395,0.02765,-0.21273,1.99855,-0.411621,105.83595,67.3529,0.02677,-0.21322,1.99858,0.6999685337,-0.235513,0.207937,0.00533,0.177106,24.4946,45.0417,0.0052,1.5446299667862804
BrC1=CC=C(C=C1)C(=O)C1=CC=C(I)C=C1,-3157.387267,0.2192,8741.7385,1895.5065,0.185871,2.2587,0.167545,0.089785,-0.25733,-0.07776,387.0141,1875.3415,0.604247,-0.408787,0.02704,-0.24132,1.99866,-0.39416,110.5494,57.63225,0.02745,-0.21566,1.99867,0.6268879799,-0.29248,0.152687,0.00534,0.16722,29.0073,44.6323,0.00534,3.43978547729959
BrC1=CC=C(C=C1)C1=CC=C(I)C=C1,-3044.158918,9.8242,7650.7663,1567.379,0.174068,0.1523,0.14038,0.09602,-0.2364,-0.04436,359.0037,1645.7475,0.49667,-0.304791,0.03103,-0.25246,1.99876,-0.399447,96.1111,65.217,0.0271,-0.23087,1.99864,0.6233480176,-0.303224,-0.150075,0.02335,0.145235,28.9117,45.3487,0.00528,1.7506581227805338
BrC1=CC=C(C=C1)C1=CC=CC(I)=C1,-3044.158911,5.564,6947.2258,1743.459,0.174067,2.1322,0.14309,0.09811,-0.2412,-0.04498,359.0037,1502.982,0.536519,-0.356091,0.03011,-0.24102,1.99872,-0.413082,96.11,64.5335,0.0277,-0.22081,1.99865,0.6281466331,-0.281393,-0.0153445,0.0185,0.143493,29.3509,45.118,0.00523,1.2864175118441645
BrC1=CC=C(C=O)C(I)=C1,-2926.5914449749,2.0338820903,3138.7164195167,1396.4199542815,0.099209642,2.3467290048,0.1724473757,0.0916110883,-0.264058464,-0.0808362873,310.9165,1274.2152152348,0.6470179251,-0.4591027004,0.025928631,-0.2247274148,1.9985778081,-0.4291805206,115.7534014169,57.3987680012,0.0269858931,-0.182765495,1.9986189041,0.6586355929,-0.2071149323,0.2504950935,0.0051394501,0.2085920963,26.9035723361,45.3884819263,0.0052027418,2.7354741291777036
BrC1=CC=C(I)C(=C1)C#N,-2905.530399,7.1956,3151.7201,1399.087,0.088208,5.2435,0.164855,0.095455,-0.26031,-0.0694,307.9159,1506.709,0.425087,-0.432511,0.02648,-0.2264,1.9986,-0.408073,123.8981,60.4149,0.02805,-0.20739,1.99864,0.6544996853,-0.16779,0.493292,0.00437,0.248261,28.8629,43.921,0.0057,1.7157473580216425
BrC1=CC=C(I)C2=C1C=CC=C2,-2966.840864,0.9824,3567.2785,1687.808,0.137921,0.9151,0.146745,0.086375,-0.23312,-0.06037,332.9659,2154.648,0.481996,-0.484885,0.02644,-0.22685,1.99859,-0.458935,77.403,62.3792,0.02641,-0.2001,1.99862,0.6565449969,-0.250303,0.26935,0.0058,0.175018,26.9025,45.9691,0.00514,1.8695073047438902
BrC1=CC=C(I)C=C1,-2813.369307,5.6184,2609.7792,951.574,0.087925,0.1827,0.142815,0.106415,-0.24923,-0.0364,282.9061,1019.544,0.467311,-0.311131,0.03095,-0.27016,1.99875,-0.398409,102.7789,65.8511,0.02734,-0.23648,1.99865,0.6242920076,-0.253888,-0.056403,0.02519,0.161248,29.1871,45.1224,0.00537,0.990084917730842
BrC1=CC=C(I)C=C1CC1=CC=C2OCCOC2=C1,-3311.0443415411,27.9181055624,8504.4391219836,2348.3467594541,0.2524438342,2.3225931831,0.1275020643,0.0919234791,-0.2194255435,-0.0355785852,431.0671,2366.8846406984,0.5233892887,-0.3441233769,0.0310168529,-0.3117057377,1.9987537377,-0.4084993287,98.2746045448,65.9693921798,0.0277446222,-0.2246842497,1.9986310221,0.6273782535,-0.2713051599,-0.422194519,0.0164795751,0.1576852101,29.4126060818,45.2637385497,0.0053250494,0.9436000902737226
BrC1=CC=C(OCC2=CC=CC=C2)C(I)=C1,-3158.5545680262,9.5357238657,8193.3238560745,2562.0513228586,0.2094524602,3.7794901772,0.1384004627,0.098964737,-0.2373651997,-0.0394357258,389.0299,2034.1822693104,0.244125763,-0.3814143744,0.0316863955,-0.2863501347,1.9987620135,-0.4882499284,76.8195893797,75.5062609743,0.027184089,-0.2703602798,1.9986250084,0.6509965873,-0.1885441948,-0.1655700919,0.0179679123,0.187197096,25.7911608594,46.4127688899,0.0056938453,0.8929738555709985
BrC1=CC=CC(=C1)C1=CC=C(I)C=C1,-3044.158854,9.2884,6708.88865,1588.47,0.174069,2.13545,0.14258,0.0981,-0.24068,-0.04448,359.0037,1875.543,0.500992,-0.306362,0.03094,-0.25396,1.99876,-0.398986,96.9092,64.8987,0.02713,-0.23032,1.99865,0.6268879799,-0.299466,-0.119329,0.02392,0.146556,28.9652,45.3082,0.00529,1.702122433952375
BrC1=CC=CC(Br)=C1I,-5383.976303,5.1278,3208.7009,1404.827,0.079116,3.1489,0.16176,0.09961,-0.26137,-0.06215,361.8022,1262.5655,0.098573,-0.361808,0.03037,-0.26887,1.99834,-0.435593,60.6123,57.1712,0.03094,-0.28375,1.99831,0.686595343,-0.096645,0.178313,0.0189,0.254106,28.0365,42.7363,0.0057,0.9140100396630442
BrC1=CC=CC(I)=C1,-2813.36918,4.6719,2326.0895,1151.469,0.087895,2.0319,0.14899,0.10624,-0.25523,-0.04275,282.9061,817.71,0.519048,-0.330034,0.0302,-0.26216,1.99876,-0.402801,102.2642,64.4185,0.02765,-0.22252,1.99865,0.6279106356,-0.251233,0.017311,0.02378,0.16464,29.9265,44.6545,0.00536,1.4400841318804534
BrC1=CC=CC(I)=C1C#N,-2905.529467,7.81355,2603.64755,1338.961,0.088213,6.97155,0.1676775,0.0976275,-0.265305,-0.07005,307.9159,1341.037,0.4667275,-0.4438945,0.026665,-0.23846,1.99862,-0.408527,122.55785,57.18825,0.02819,-0.191795,1.99865,0.6578823159,-0.1676885,0.48235,0.0045,0.249715,29.92175,43.20875,0.00562,0.3808760674710656
BrC1=CC=CC2=CC=CC(I)=C12,-2966.824988,3.9051,3047.5294,1629.551,0.137678,4.4408,0.144385,0.084595,-0.22898,-0.05979,332.9659,1459.806,0.408476,-0.45016,0.02647,-0.24261,1.99865,-0.444219,86.4242,67.5709,0.02565,-0.20201,1.99864,0.6682662052,-0.223197,0.151204,0.00911,0.170904,28.2995,43.0056,0.00493,0.341785042928867
BrC1=CC=CC=C1I,-2813.366942,6.2459,1799.9983,1107.645,0.08787,3.2434,0.151355,0.104035,-0.25539,-0.04732,282.9061,1138.413,0.286051,-0.334114,0.03041,-0.26338,1.99853,-0.416313,78.384,61.2751,0.02903,-0.25801,1.99846,0.6573316551,-0.178198,0.040249,0.02137,0.196234,28.79,44.1516,0.00549,1.704240611013688
BrC1=CN=C(OC2=CC=C(I)C=C2)N=C1,-3151.388481,5.4801,7797.0288,1895.093,0.15471,1.9127,0.15451,0.09653,-0.25104,-0.05798,376.9787,2127.145,0.446279,-0.386525,0.02769,-0.2151,1.99865,-0.397357,97.5864,68.1812,0.02708,-0.2395,1.99865,0.6257866583,-0.253999,0.23229,0.00504,0.153674,29.3252,45.1634,0.00532,1.7061749392962267
BrCC(=O)C1=C(I)C=CC=C1,-2965.8469401055,3.1207628883,3075.8162821923,1397.7202288632,0.1292907294,4.742467472,0.1628099467,0.0949386751,-0.2577486218,-0.0678712716,324.9433,1442.5649516221,0.5071449283,-0.4307716127,0.026780096,-0.2285850696,1.9985599496,-0.4122975824,110.5089246006,66.3013535287,0.0272082574,-0.1995374279,1.998598683,0.6741590876,-0.2110782484,0.2432495729,0.0050712417,0.1848682436,27.4678077127,44.9215403447,0.0052970546,1.1133855900198868
BrCC(=O)C1=CC(I)=CC=C1,-2965.8542310078,2.792108856,3979.8589291443,1561.8358036829,0.1295833443,4.3107271443,0.1685563649,0.0901388946,-0.2586952595,-0.0784174703,324.9433,1502.9637416855,0.4265471817,-0.4159725457,0.027748391,-0.2225049836,1.9986417235,-0.4182303122,100.0467129135,63.9383558085,0.0280196672,-0.2331622805,1.9986517235,0.6268502758,-0.250257436,0.1523296547,0.0052886884,0.1653104299,29.5675954789,44.69985041,0.00534,3.3351884306204473
BrCC(=O)C1=CC=C(I)C=C1,-2965.8546495837,2.9709055131,4341.7399220924,1701.3122824012,0.1295678325,3.5002468462,0.169070606,0.0908277475,-0.2598983535,-0.0782428585,324.9433,1518.6921529318,0.6239484961,-0.4199527303,0.0267161155,-0.255175609,1.9986564077,-0.3951945697,114.6696596084,55.2808373401,0.0275707769,-0.21162263,1.99867,0.6272018583,-0.2847893129,0.1390013006,0.0053192231,0.1755270622,28.8964033857,44.4507166067,0.00537,1.808719211966514
BrCC1=C(Br)C(I)=CC=C1,-5423.239217,6.2642,3417.232675,1596.873,0.1094,3.882275,0.15439,0.10387,-0.25826,-0.05052,375.829,1489.81975,0.274846,-0.342385,0.03068,-0.26251,1.99855,-0.42187,77.8986,58.689,0.0297,-0.25136,1.99849,0.6585903084,-0.173954,0.073239,0.02139,0.207773,29.6972,43.6467,0.00547,-0.1776103902165942
BrCC1=C(Br)C=CC(I)=C1,-5423.242118,3.7355,3951.9175,1677.35375,0.109461,2.2897,0.151305,0.100745,-0.25205,-0.05056,375.829,1509.6185,0.473022,-0.340656,0.03041,-0.24711,1.99871,-0.405726,104.3613,65.6595,0.02794,-0.23183,1.99864,0.6261799874,-0.249338,0.086191,0.02187,0.175408,29.875,44.8539,0.00541,1.6267328193713964
BrCC1=C(I)C(=CC=C1)N(=O)=O,-3056.962422,7.7209,3513.4868333333,1493.5006666667,0.123373,5.6342,0.179115,0.087305,-0.26642,-0.09181,341.9305,1305.43,0.392527,-0.471392,0.02601,-0.26099,1.99846,-0.435551,107.4875,66.9218,0.02758,-0.21743,1.99851,0.708936438,-0.095394,0.4994543333,0.00487,0.265262,23.981,45.1462,0.00558,0.665221184267345
BrCC1=C(I)C(Br)=CC=C1,-5423.238058,6.7425,3910.9856,1634.321,0.109395,3.8065,0.154945,0.103915,-0.25886,-0.05103,375.829,1688.7985,0.254233,-0.362108,0.0294,-0.24576,1.99848,-0.44507,74.6903,56.9149,0.02864,-0.23525,1.99842,0.7038231592,-0.144435,0.077864,0.02036,0.22713,24.2077,44.8638,0.00544,-0.42673555922607126
BrCC1=C(I)C=CC(Br)=C1,-5423.241214,5.3511,4415.6379,1569.78275,0.109443,2.1998,0.151695,0.100825,-0.25252,-0.05087,375.829,1638.46075,0.419892,-0.367882,0.02876,-0.23311,1.99864,-0.426909,98.2807,61.4791,0.02693,-0.21357,1.99858,0.6742448081,-0.221706,0.126708,0.01977,0.192059,25.8088,45.6452,0.0053,1.166946878735835
BrCC1=C(I)C=CC=C1,-2852.627917,6.771,2290.99585,1652.5035,0.118103,3.462625,0.14923,0.1055,-0.25473,-0.04373,296.9329,1509.17425,0.4602375,-0.340164,0.02939,-0.24707,1.99869,-0.425602,90.9214,60.8012,0.02666,-0.20488,1.99858,0.6742448081,-0.236614,0.004537,0.02474,0.164973,25.3706,45.8799,0.00515,1.4841353961629615
BrCC1=CC(CBr)=CC(I)=C1,-5462.5001733452,5.2702097984,5506.1013636379,1870.2880121566,0.139563793,2.478088656,0.1544191398,0.1021756877,-0.2565948275,-0.0522434521,389.8558,1740.3145309447,0.4918064392,-0.4005461045,0.0285313844,-0.1973918468,1.998660345,-0.4130675191,101.0948968661,64.6068860653,0.02821,-0.2207924149,1.99866,0.6251383348,-0.2541878602,0.3754804465,0.0067628118,0.1652967251,30.0680448478,44.7943241037,0.00533,1.7519468171207038
BrCC1=CC(I)=C(CBr)C=C1,-5462.5003307498,4.9838386577,5653.0089105707,1650.3839366875,0.1395758333,3.3524039513,0.1580752779,0.0989230549,-0.2569983328,-0.0591522229,389.8558,1910.7929094952,0.4549887803,-0.440761952,0.0266472245,-0.193985583,1.9985652779,-0.4319930006,93.7728169603,60.4832806935,0.02725,-0.2012552779,1.99859,0.6750773568,-0.2277451509,0.4818994083,0.0042136331,0.1808381388,25.9737807896,45.5814777707,0.0052,1.8681525900189682
BrCC1=CC(I)=CC=C1,-2852.627896,5.548,2936.97215,1195.256,0.11808,2.77825,0.148705,0.105155,-0.25386,-0.04355,296.9329,1559.03,0.489646,-0.325269,0.03076,-0.2682,1.99875,-0.403867,97.8151,64.988,0.02768,-0.22477,1.99865,0.6263373191,-0.264466,-0.006466,0.02614,0.149138,29.4052,45.0736,0.00527,3.2272244746128718
BrCC1=CC=C(Br)C=C1I,-5423.241281,5.4509,4676.4655,1900.1255,0.109395,2.6038,0.154295,0.103175,-0.25747,-0.05112,375.829,1615.1065,0.489782,-0.348777,0.02925,-0.24209,1.9987,-0.429858,97.5421,59.8931,0.02722,-0.19877,1.99859,0.6758181246,-0.216803,0.028745,0.02227,0.195363,26.4899,45.1602,0.00528,1.2187240270295918
BrCC1=CC=C(C=C1I)C#N,-2944.791914,8.3885,3427.5171,1245.0985,0.118412,4.6203,0.16965,0.09528,-0.26493,-0.07437,321.9427,1671.99,0.369329,-0.468989,0.02607,-0.22279,1.99855,-0.440512,105.1013,59.906,0.02775,-0.21329,1.99859,0.6751101322,-0.190718,0.589759,0.0027,0.212148,26.2585,44.9173,0.00533,2.1203282662369287
BrCC1=CC=C(C=C1I)N(=O)=O,-3056.97243,13.8375,4053.514175,1466.53675,0.123363,4.764725,0.18491,0.08182,-0.26673,-0.10309,341.9305,1692.15775,0.334452,-0.468852,0.02634,-0.19961,1.99856,-0.453227,102.9676,59.1657,0.02782,-0.21307,1.9986,0.6755034613,-0.183159,0.640747,0.00221,0.219202,26.4687,44.6324,0.00536,1.9965120146265505
BrCC1=CC=C(I)C=C1,-2852.628039,5.816,3279.40025,1473.2795,0.118069,2.3126,0.14741,0.10382,-0.25123,-0.04359,296.9329,1507.945,0.520672,-0.313262,0.03061,-0.26475,1.99876,-0.398628,100.0619,63.9277,0.0272,-0.22703,1.99865,0.6246066709,-0.279728,-0.042468,0.02607,0.150917,29.1013,45.1445,0.0053,0.8272061228579944
BrCC1=CC=C(I)C=C1Br,-5423.242122,4.5561,3988.2734,1496.333,0.109411,2.7232,0.1533,0.1027,-0.256,-0.0506,375.829,1627.262,0.552277,-0.328741,0.03025,-0.25972,1.99875,-0.404182,106.3426,63.23,0.02775,-0.22158,1.99865,0.625471995,-0.258635,0.028762,0.02394,0.17993,30.244,44.4866,0.00543,1.3118850644867934
BrCC1=CC=C(I)C=C1N(=O)=O,-3056.968050578,15.0051387273,3865.3797429958,1525.5448032327,0.1234708523,5.134892968,0.1823593228,0.0815607048,-0.2639200276,-0.1007986179,341.9305,1579.9456482557,0.4341485595,-0.4334556758,0.0276642844,-0.2058370978,1.9986142844,-0.4322246543,113.4733523588,62.3209847216,0.0283657156,-0.2348743795,1.99865,0.6250561485,-0.2227851295,0.5610186817,0.002988578,0.2053993782,30.1278847966,44.0020303732,0.00554,2.215916318490696
BrCCC1=CC=CC=C1I,-2891.8846603193,5.1898151673,2761.6692283422,1443.4268870161,0.1481913019,2.0866743917,0.1423715312,0.1088063262,-0.2511778574,-0.033565205,310.9597,1743.7616441797,0.4572175983,-0.3406031063,0.0291877819,-0.2432580486,1.9986883902,-0.4329789244,80.2987257951,62.9872553332,0.0261423861,-0.2087610559,1.9985702596,0.6818300873,-0.265276407,-0.0512339866,0.0239814787,0.1401911135,25.6532654934,46.3908519909,0.0048985213,0.9736655164733579
CC(=C)C1=CC=C(I)C=C1,-359.314115781,11.5355418941,2507.3209260126,1560.9534084652,0.1616049714,2.3043,0.13519,0.0995150477,-0.2347050477,-0.0356749523,244.0746,1312.8831240722,0.480894143,-0.302958,0.03128,-0.24674,1.99876,-0.4022219809,92.7379581059,66.2372923709,0.02703,-0.2313849523,1.99864,0.6251573317,-0.2951074857,-0.1773457902,0.0232,0.138792,28.6312504768,45.5227495232,0.00526,3.445648707069557
CC(=O)C1=C(Br)C=CC(I)=C1,-2965.852491,2.8093,3371.35075,1342.6915,0.128838,3.5015,0.160645,0.093425,-0.25407,-0.06722,324.9433,1512.6525,0.454578,-0.408466,0.02777,-0.23048,1.99863,-0.410514,104.0465,65.0031,0.02794,-0.23674,1.99863,0.6246066709,-0.251471,0.160657,0.00545,0.178117,29.5975,44.7959,0.00543,1.4051903407488462
CC(=O)C1=C(F)C(I)=CC=C1F,-593.5829337658,2.8386789464,2589.0572960092,1256.9513450105,0.1229000649,4.2849965052,0.1607784694,0.0950319957,-0.2558104651,-0.0657464737,282.0282,1533.1052674508,0.1334524061,-0.5331531274,0.0270674473,-0.3262428504,1.9985753597,-0.5348975818,80.7673505102,83.4792516913,0.0275638508,-0.3341892807,1.9985753597,0.6433178209,-0.1400770087,0.192348817,0.0060553597,0.2149052966,26.6258597553,46.2743530993,0.0060407193,0.945785860031394
CC(=O)C1=C(I)C=CC(F)=C1,-494.4095071345,1.9883787553,2244.913278804,1258.8222439446,0.1297580048,3.612719212,0.1538171196,0.0992007572,-0.2530178768,-0.0546163623,264.0377,1401.9163967141,0.3722246668,-0.4336740285,0.0266693993,-0.247498092,1.9985515366,-0.4251623266,102.12629091,75.4053078582,0.0265496233,-0.2270830604,1.9985842532,0.6718287521,-0.1965644047,0.194413648,0.0053515264,0.1849572445,27.0371105981,45.2155915131,0.0052766912,1.1952723476325477
CC(=O)C1=C(I)C=CC=C1,-395.237515,1.85745,1825.6018,1191.8855,0.137374,3.8798,0.156825,0.100125,-0.25695,-0.0567,246.0472,1353.7465,0.525409,-0.4299625,0.02643,-0.23495,1.99856,-0.4164855,106.65615,67.10895,0.02621,-0.20519,1.9986,0.6722781624,-0.232749,0.1461095,0.00537,0.170507,26.6705,44.83935,0.00508,1.2981576018313508
CC(=O)C1=C(N)C(I)=CC(Br)=C1,-3021.1700998436,2.7472567305,3962.6859701469,1187.0058079501,0.1472850009,1.1643507046,0.1439000273,0.0774300678,-0.2213300951,-0.0664699595,339.9579,1366.8591208456,0.2277621681,-0.4638537749,0.0269900092,-0.2580498075,1.9986600001,-0.4721549314,59.8203408141,79.3886666352,0.0260200037,-0.2735398889,1.99865,0.6535557298,-0.2303060114,0.2228957487,0.005560012,0.1837030636,25.3890030039,47.3866935296,0.0053499983,1.3654985539647986
CC(=O)C1=C(O)C=C(I)C=C1,-470.4244739824,3.9407009986,2652.375296427,1318.4372141762,0.142936,4.3258002245,0.1586899945,0.0878700081,-0.2465600025,-0.0708199864,262.0466,1640.0068451797,0.7984339237,-0.4414859966,0.0277499989,-0.2939599472,1.9987199999,-0.4064380014,118.162294361,54.870003011,0.0275300005,-0.1926400056,1.99868,0.6275959713,-0.2899539875,0.1770769292,0.0055799996,0.1694359993,29.2190998364,44.4107003545,0.00532,3.1953110533530173
CC(=O)C1=CC(Br)=CC(I)=C1,-2965.859223348,4.858154264,3643.0874617731,1796.342656035,0.1287738249,3.0658912683,0.166308694,0.0937939111,-0.2601026051,-0.0725147829,324.9433,1857.8367570793,0.4844011326,-0.4217002559,0.0279387044,-0.2165439425,1.99865,-0.4221483195,104.5654562559,63.4138777226,0.0282795798,-0.2248543487,1.9986547829,0.6267751592,-0.2431253619,0.1658411095,0.0053647829,0.1852478007,30.3944270434,44.2334331294,0.0054247829,0.15331807484597482
CC(=O)C1=CC(Cl)=C(C)C(I)=C1O,-969.1675549902,4.8228997174,3494.6082089289,1611.9961535391,0.164068,3.822201013,0.1577049977,0.0822350052,-0.239940003,-0.0754699925,310.5185,1787.2127589851,0.1576870206,-0.5155820167,0.0268199988,-0.2567600217,1.9986,-0.5246360039,61.9027864725,72.0470995478,0.0259599998,-0.2792300033,1.99858,0.6847073657,-0.1817830269,0.3067859222,0.0051999999,0.1986700103,22.0078991048,47.4975007101,0.0054399997,-2.1284681974596484
CC(=O)C1=CC(I)=C(Br)C=C1,-2965.8576383691,5.7622091212,3505.9813940355,1888.2049798428,0.128755,3.1328440145,0.1657551518,0.0947977078,-0.2605528596,-0.0709574439,324.9433,1520.9425259797,0.2251839997,-0.4323272224,0.0293747361,-0.2505037565,1.99847,-0.432101905,79.6471783789,60.0656643549,0.0298221042,-0.2585158641,1.998464812,0.6587878548,-0.1724153541,0.197196297,0.00548,0.2156286071,29.193087445,43.711869439,0.00553,1.3190736248672006
CC(=O)C1=CC(I)=C(C=C1)C(O)=O,-583.6588256118,6.9187666088,3300.8131786882,1729.9864124986,0.1552896949,3.5487281218,0.1720415803,0.0884630728,-0.2605046532,-0.0835785075,290.057,1768.5087758839,0.4655301545,-0.425173625,0.0268746856,-0.1997835805,1.9986173849,-0.42017805,112.6555230828,62.4801704734,0.0274376918,-0.2005522007,1.9986231384,0.6669311252,-0.1864587161,0.1861355339,0.0053272674,0.2039471637,28.8189429679,43.7855559871,0.0053511676,2.859359262600395
CC(=O)C1=CC(I)=C(O)C=C1,-470.4140207256,3.9039346231,2523.3126927183,1306.5673549024,0.1432149007,4.2250330235,0.1507172545,0.095223724,-0.2459409785,-0.0554935305,262.0466,1458.3887408242,0.1837204954,-0.4885199471,0.0265347976,-0.2871448279,1.9986065425,-0.4905662631,65.0382311251,79.5519518933,0.0268994871,-0.3001131078,1.998604113,0.649429252,-0.2180152702,0.1630976682,0.0054679083,0.1809842694,25.0634313364,47.3090216108,0.0054937176,-0.4414168434020519
CC(=O)C1=CC(I)=CC(C)=C1N,-489.8166149659,4.9859144861,2908.9071213641,1328.584387491,0.1854420004,1.3079185243,0.1342450087,0.0783450138,-0.2125900225,-0.0558999949,275.0886,1555.4140317588,0.0859083675,-0.3994579377,0.0284799991,-0.1686499785,1.99861,-0.4412129442,60.6527185599,86.0586832649,0.027499999,-0.2683099703,1.9986099999,0.6257079864,-0.2684570391,0.2319060031,0.004710002,0.1301540002,28.9197998427,46.2268999701,0.00527,-1.1136172385144876
CC(=O)C1=CC(I)=CC=C1,-395.2464213889,4.1308669282,2225.2336639121,1431.3379618001,0.1375388952,3.5286563523,0.1607910048,0.0956678606,-0.2564588653,-0.0651231442,246.0472,1264.5587374779,0.4466756548,-0.4127523993,0.0274821394,-0.2209685145,1.99864,-0.4149630403,96.8520172249,64.3086582526,0.0277821611,-0.2318784495,1.99865,0.6270082101,-0.2628735869,0.1365464832,0.00524,0.1553531493,29.2216064133,44.9289550919,0.005304738,2.5272125451920537
CC(=O)C1=CC(I)=CC=C1N,-450.557088659,4.2770473688,2524.0975136386,1175.3626081394,0.1558380097,0.7856216053,0.1363801012,0.0786101435,-0.2149902448,-0.0577699577,261.0618,1389.0468435398,0.0580228227,-0.397396434,0.0281699881,-0.1752697862,1.9986099997,-0.4411514142,62.4159933745,85.7242110503,0.0272599894,-0.2784196698,1.9986099997,0.6242919854,-0.2577953854,0.2392453719,0.0047000064,0.1334750235,28.7254990365,46.1646986229,0.00531,1.7882508129502535
CC(=O)C1=CC(I)=CC=C1O,-470.4237309495,6.5497977425,2504.8235135796,1359.3614148314,0.1430949994,2.3469150383,0.1541249848,0.0828550249,-0.2369800097,-0.0712699598,262.0466,1313.5391430176,0.1539813353,-0.4049210442,0.0282699953,-0.1782602456,1.99862,-0.436564945,78.596199633,79.4939878607,0.0276299983,-0.2673199776,1.9986299999,0.6255506577,-0.2332480684,0.3470071808,0.003940005,0.1547589764,29.2570993326,45.4551006543,0.00536,1.0787893113048943
CC(=O)C1=CC=C(I)C(Br)=C1,-2965.8574112101,5.6925025845,3375.2590057256,1602.2445118005,0.1287203333,2.9157773708,0.1659634202,0.0949086836,-0.2608721037,-0.0710547366,324.9433,1411.9846295572,0.38493654,-0.4508501299,0.0283208772,-0.2986252634,1.99847,-0.4184869549,92.2021084607,53.3744416449,0.02933,-0.2434703516,1.9984845614,0.6570721985,-0.1921245396,0.1789016629,0.00551,0.2249114219,28.5265001743,43.5742964144,0.0055754386,0.7335371661749538
CC(=O)C1=CC=C(I)C(F)=C1F,-593.581911,4.1635,2795.6133,1686.805,0.123087,1.0324,0.16727,0.09673,-0.264,-0.07054,282.0282,1070.472,0.437464,-0.555722,0.02645,-0.35082,1.99861,-0.524089,103.3381,69.7386,0.02753,-0.29779,1.99862,0.6435651353,-0.1675,0.18533,0.006,0.233938,26.1446,45.6399,0.00606,0.8372321950767372
CC(=O)C1=CC=C(I)C=C1,-395.246677,4.8624,2446.2908,1534.814,0.137483,3.111,0.161,0.0963,-0.2573,-0.0647,246.0472,1147.071,0.597527,-0.427172,0.02643,-0.26719,1.99865,-0.396789,109.9245,57.2357,0.02742,-0.21467,1.99867,0.6257079924,-0.28238,0.119297,0.00527,0.165204,28.6174,44.7429,0.00534,2.116834120249906
CC(=O)C1=CC=C(N)C(I)=C1,-450.5554143472,3.0490344262,2549.9624786785,1532.1693486516,0.1558267259,5.27533458,0.1370196736,0.0882179765,-0.2252376501,-0.0488016971,261.0618,1463.2134901345,0.1175158925,-0.4685002371,0.0254993734,-0.2641071024,1.99862,-0.4709880551,54.9768127795,82.1771756125,0.0258330028,-0.2787888783,1.9986142559,0.6531405944,-0.2525808883,0.138859432,0.00527,0.1561993718,24.6563676065,47.7278020597,0.0052527676,0.20698465554933299
CC(=O)C1=CC=C2C=CC=CC2=C1I,-548.709533,7.1859,3261.11045,1969.396,0.186839,4.41575,0.146195,0.088955,-0.23515,-0.05724,296.107,1643.876,0.479549,-0.4659645,0.02715,-0.18876,1.99855,-0.488444,79.80695,68.79395,0.02583,-0.17857,1.99855,0.7045311517,-0.246843,0.1682025,0.01029,0.182694,22.5906,47.014,0.00503,1.1553534177517755
CC(=O)CC(=O)NC1=CC=C(I)C=C1,-603.051479,15.8330502649,5180.5613533378,1697.8458472805,0.1974054995,5.4129370922,0.130765,0.099795,-0.23056,-0.03097,303.099,1917.1142957141,0.3861709968,-0.2960775016,0.03165,-0.24903,1.99876,-0.4050535026,83.3174004239,73.8494502649,0.02684,-0.2483350053,1.99863,0.6245672963,-0.2877359989,-0.2031870011,0.02287,0.1344885016,28.867899894,45.750350053,0.00528,-1.2279613167381067
CC(=O)CC1=C(I)C=CC=C1,-434.5006993732,2.910853255,2214.3278553495,1837.3811110779,0.1668580208,3.4907489569,0.1419614408,0.108196258,-0.2501576989,-0.0337651828,260.074,1747.8926735077,0.4465649255,-0.4189290077,0.0263295641,-0.2072985097,1.9985870698,-0.4294454644,81.8869834763,61.5365154034,0.026300623,-0.2079296462,1.9985771203,0.6877397171,-0.2631586637,0.132540277,0.0057086167,0.1428533159,25.3226415801,46.2638601161,0.0050768107,0.182109432934198
CC(=O)CC1=CC=C(I)C=C1,-434.4996412211,3.5926796001,3047.9423994685,1455.1072962498,0.166837998,4.3086006377,0.1384135737,0.1062082317,-0.2446218053,-0.032205342,260.074,1620.2279779571,0.4808765213,-0.3999995417,0.0270642861,-0.2314031477,1.99864,-0.3998779815,92.4923782792,67.131933151,0.0269792847,-0.2321649929,1.9986439285,0.6259805206,-0.2821420564,0.1426279468,0.0052896423,0.1351700648,28.8600526795,45.5409977618,0.0052357139,0.2657112158901195
CC(=O)CCC1=CC=C(I)C=C1,-473.7560470294,3.1894894934,3855.5317621308,1543.895318746,0.1968381589,3.4246494796,0.1371726714,0.1060450148,-0.2432176862,-0.0311276567,274.1008,1678.9354490832,0.4686388797,-0.3964321022,0.0270861364,-0.2308488186,1.9986449861,-0.400621773,88.6670185521,68.5146950329,0.0268762647,-0.2339029246,1.99864,0.6251149903,-0.2867168588,0.1282031539,0.0058242092,0.1284912258,28.8664544607,45.7230987557,0.0052100278,1.0357526318510493
CC(=O)NC(CC1=CC=C(I)C=C1)C(O)=O,-717.4936084449,5.7601396646,5106.3466431969,1907.7523838083,0.2343239769,4.1237285384,0.1407829665,0.1079088056,-0.2486917721,-0.032874161,333.1252,1762.310904388,0.4836820152,-0.3121707181,0.030718936,-0.2631962905,1.9987504144,-0.4004675679,94.3601162252,66.3838536635,0.027052779,-0.2316022012,1.9986402434,0.6258448551,-0.2775047786,-0.0632153562,0.0257562284,0.1388313066,29.2344416273,45.4559002365,0.0052488944,0.8475125933890499
CC(=O)NC1=C(C=C(I)C=C1)C(F)(F)F,-787.360624716,10.364101033,4185.9600842262,1974.5246698995,0.1649872868,2.4580551104,0.1402010687,0.0999977681,-0.2401988368,-0.0402033005,329.0601,1907.8907977856,0.3300279125,-0.312610714,0.0321434107,-0.2627487016,1.9987499685,-0.417917554,91.1531115619,73.6946991476,0.0276924765,-0.2497146011,1.9986202413,0.6248516643,-0.2473051764,-0.1320538545,0.0236879126,0.1678039488,29.7217123297,45.1328225125,0.0054401783,2.1557305571696297
CC(=O)NC1=C(Cl)C=C(I)C=C1,-910.0473431341,11.1183472957,3625.9802915583,1342.8493293489,0.1479755842,3.3941128122,0.1375810239,0.0985927245,-0.2361737484,-0.0389882993,295.5069,1577.3549688223,0.3817285044,-0.3041581231,0.0313970699,-0.2448883043,1.99876,-0.406103421,89.8375054139,74.513369424,0.0273008653,-0.2442755569,1.9986300868,0.6252372418,-0.2565519923,-0.1401544651,0.0215483559,0.1629512326,29.8947180634,45.1378177536,0.0054099439,-0.2850449810292699
CC(=O)NC1=C(F)C=C(I)C=C1,-549.7324669894,11.8736606205,3278.7844894245,1321.9872709599,0.1490120816,4.8530739834,0.137017183,0.1007271585,-0.2377443415,-0.0362900246,279.0523,1616.9208347004,0.4535712209,-0.3044988427,0.031374561,-0.251585027,1.9987801325,-0.4063733983,96.5741836479,72.174491436,0.0269896155,-0.2375371835,1.9986552626,0.6252627375,-0.249403017,-0.1566000911,0.0226737028,0.1605607614,29.7669690354,45.0380556417,0.0053858392,1.368441109978762
CC(=O)NC1=C(I)C=C(Br)C=C1,-3021.1754172933,5.5312734354,4519.2058479646,1759.5401284731,0.1477020363,3.9441990536,0.1426328913,0.0953289064,-0.2379617977,-0.0473039849,339.9579,1466.0272690413,0.3011645005,-0.3647310369,0.0302423798,-0.2712900037,1.998783795,-0.4727589257,70.2817595504,76.5836504592,0.0265221222,-0.2439383992,1.9986458398,0.6570655093,-0.2173614145,-0.2045720589,0.0160181886,0.1983537346,25.8484319506,46.6373494177,0.0051398092,1.3480776789245486
CC(=O)NC1=C(OC(F)(F)F)C=C(I)C=C1,-862.5231462908,11.1895003055,4637.2521667682,1883.7043416564,0.1701065632,3.7787228302,0.1369885106,0.1004516324,-0.237440143,-0.0365368781,345.0595,1511.6871024654,0.3676088289,-0.3220698601,0.0317886364,-0.2548598723,1.99877,-0.428297732,91.8337295763,74.9514150217,0.0273404512,-0.2472438812,1.9986400401,0.6262586532,-0.2505144654,-0.1506528396,0.0227625767,0.1650205514,29.9536359944,45.0814824166,0.0054200401,3.0007133274992146
CC(=O)NC1=CC(F)=CC=C1I,-549.7350688978,2.7959743015,2822.1281197919,1726.4277359852,0.148772167,4.2502575445,0.1399789825,0.0997359334,-0.2397149158,-0.0402430491,279.0523,1601.6564143984,0.1609300633,-0.3574965496,0.0303406362,-0.2643768442,1.9987694026,-0.4863440988,57.9473508598,85.1196657049,0.0258417391,-0.2733615659,1.9986395498,0.6547673229,-0.2037219657,-0.177361075,0.0197341282,0.1845395999,24.9286221744,47.3637893233,0.0050843893,0.04530890306195706
CC(=O)NC1=CC(I)=C(C)C=C1,-489.8229439207,14.9467961297,3245.643841934,1645.2971750576,0.1859252986,5.5459548504,0.1309900473,0.1003451413,-0.2313351886,-0.030644906,275.0886,1574.9507613045,0.5405967729,-0.3612383783,0.0306595095,-0.2771418455,1.9987499832,-0.4601576049,80.5526311833,61.3719690751,0.0261951647,-0.1975696944,1.9985973237,0.6624319287,-0.2744302132,-0.345367926,0.0170183278,0.1340425457,25.8573385881,46.3380613968,0.0049907472,1.4493056099736323
CC(=O)NC1=CC=C(I)C=C1,-450.5633115495,13.4473548883,3168.9919916156,1486.566615845,0.1565651773,5.5190015241,0.1307459992,0.0998323257,-0.2305783249,-0.0309136736,261.0618,1622.1953205834,0.3762289961,-0.2958257784,0.0316796089,-0.2496571516,1.99876,-0.4053379157,82.7586621799,74.3862294495,0.0268402794,-0.2498004878,1.998630014,0.6235858831,-0.2827902716,-0.2027541702,0.0227305867,0.1345913594,28.8149758566,45.7766537238,0.0052800559,-0.4599490411515703
CC(=O)NC1=CC=CC=C1I,-450.5621357266,5.2122980119,2395.7522610654,1471.1362715996,0.1560750516,2.743118257,0.1380235674,0.0994146255,-0.2374381929,-0.038608942,261.0618,1562.5607087233,0.2927146356,-0.3554923516,0.0304750994,-0.2681856034,1.998778774,-0.4754973451,61.1473185004,78.1250065335,0.0259325851,-0.2519120751,1.9986392027,0.6556551231,-0.2403930174,-0.2359703329,0.0177627161,0.1690010761,24.5028445071,47.4398777379,0.0049678298,-1.4188260291393917
CC(=O)NC[C@H]1CN(C(=O)O1)C1=CC=C(I)C(F)=C1,-910.0284491681,15.5974375816,8118.9606298825,2241.8032483941,0.2530252847,7.0021847544,0.134983121,0.0997995752,-0.2347826961,-0.0351835458,378.1413,2069.8385139756,0.1613641833,-0.4083806417,0.0319713617,-0.3279155473,1.9986785389,-0.526808245,72.4815814408,87.3926562524,0.0267826009,-0.3359464639,1.99855,0.6426347122,-0.184566671,-0.1464413334,0.0227090473,0.1882147374,26.3820844177,47.0277389148,0.00604,2.3894193838027338
CC(=O)OC1=C(I)C=C(C=O)C=C1I,-594.444729,2.7777,3246.21015,2045.476,0.145027,3.6536,0.1715,0.09152,-0.26302,-0.07998,415.9536,1928.592,0.293593,-0.459024,0.027865,-0.254155,1.99856,-0.45722,92.29095,65.607,0.028305,-0.260985,1.99856,0.6732614852,-0.176314,0.2143795,0.00563,0.2320925,27.9042,44.8599,0.005665,1.8781792254071228
CC(=O)OC1=CC(C)=C(I)C(C)=C1,-548.9361580005,7.8966470595,3627.4582983283,1621.0956504468,0.2018774997,2.7456500265,0.1372675066,0.108082504,-0.2453500106,-0.0291850026,290.1002,1279.7383337602,0.3239915114,-0.359294009,0.02803,-0.2262250185,1.99866,-0.4745829931,65.0329581327,62.3220949667,0.0247550026,-0.2131099947,1.99853,0.6946585695,-0.249972982,-0.1090029089,0.0232650026,0.1465335098,21.1695499205,47.7225997881,0.00492,0.9307705020552326
CC(=O)OC1=CC=C(I)C=C1,-470.4162531181,8.0101309322,3008.2291672234,1340.7154500471,0.1430536369,3.1531266689,0.1414792908,0.1074026279,-0.2488819187,-0.0340766629,262.0466,1315.6230774926,0.4336609258,-0.3080282745,0.0308094206,-0.2697068172,1.99875,-0.3992482743,94.8228875204,69.4017292931,0.027040538,-0.2407056132,1.99865,0.6260957872,-0.2541837529,-0.060601563,0.025671614,0.1496544991,29.1395471653,45.3017438053,0.0053101242,0.024259695263227465
CC(=O)OC1=CC=CC(I)=C1,-470.4162016907,6.3403943202,2739.7428479188,1646.777882024,0.1429985858,2.8908701036,0.144888943,0.1087505177,-0.2536394607,-0.0361384253,262.0466,1437.0975900232,0.5239803068,-0.3372735235,0.0305220708,-0.2675519786,1.99877,-0.4178650341,102.8724656662,65.4857996316,0.0273541416,-0.2232835268,1.99866,0.6270368263,-0.256180354,-0.022702919,0.0259198513,0.1533997809,29.5337178362,44.9170561517,0.0053081278,1.9647551549714284
CC(=O)SCC1=CC(I)=CC=C1,-832.5853213692,6.4540556937,3736.4261273873,1768.7888741268,0.170241232,2.6272725617,0.1420602223,0.1083226556,-0.2503828779,-0.0337375667,292.134,1576.3110297602,0.524469123,-0.3197684155,0.0308899111,-0.2595718391,1.9987568694,-0.4024654001,94.2858540165,65.4962689813,0.0275212167,-0.220546247,1.99865,0.6266859797,-0.2804410317,-0.046390826,0.0257582639,0.1377627811,29.2231331902,45.3402460974,0.0052131306,3.2312650677515204
CC(Br)C(=O)N(C)C1=CC=C(I)C=C1,-3099.6744306648,3.5318933603,4882.4889018976,2119.1704874292,0.2073329805,3.3342632415,0.1447024294,0.1086022749,-0.2533047043,-0.0361001544,368.0115,1939.5020401878,0.51393757,-0.3107414264,0.030386703,-0.2747207763,1.99876,-0.3919537473,103.4797473571,63.9014087677,0.0272482835,-0.2282654659,1.9986598258,0.6266155984,-0.2599026987,-0.0149092781,0.0264646715,0.158568876,29.6383504423,44.929795095,0.0053197395,1.7928847624457496
CC(C)(C)C(=O)NC1=CC=C(Cl)C=C1I,-1027.8125685911,5.8280098738,5431.848143336,2168.4274743556,0.2372291986,3.8951000565,0.1419626851,0.0958235128,-0.2377861979,-0.0461391723,337.5873,2231.3979894059,0.2950842575,-0.3656488447,0.0303370333,-0.2720931119,1.9987970585,-0.4789360379,68.2066207126,76.8575717239,0.026337809,-0.2438136228,1.9986482351,0.654806615,-0.2185444785,-0.2210457734,0.0161446673,0.2032757494,24.6526976198,46.7233404491,0.0050582371,0.9257961653474394
CC(C)(C)C(=O)NC1=CC=CC=C1I,-568.3275959747,5.3642317468,3812.2026838539,2298.5596610273,0.2457663433,2.6531197362,0.137955881,0.0992666372,-0.2372225182,-0.0386892438,303.1422,1913.5385940374,0.2847713442,-0.360373885,0.0303991462,-0.2680751556,1.9987775579,-0.4795564952,59.7728604017,77.1813789774,0.0258644211,-0.2506348985,1.9986383719,0.6547064821,-0.2457069375,-0.2306834186,0.0182433177,0.1739132116,23.5891689727,47.3833774499,0.0049176375,0.4304181220747113
CC(C)(C)C1=C(I)C=CC(O)=C1,-474.9338312948,10.1457516336,2668.5370173483,1720.0618367435,0.2207421374,3.269617212,0.1311447531,0.0981155045,-0.2292602576,-0.0330292486,276.1166,1813.3993568284,0.2478769015,-0.3159784093,0.0286206226,-0.2183277111,1.9987199571,-0.4380409525,70.6756727394,77.0562242412,0.0243409231,-0.2309832417,1.9985799571,0.6999269892,-0.254784327,-0.1918471728,0.0186712022,0.1244742292,26.6187520793,45.146126374,0.0045600429,-1.906954223328166
CC(C)(C)C1=C(I)C=CC=C1,-399.7684677541,6.1361453469,2206.9963847035,1492.9531920868,0.2152959683,2.1222480406,0.1415290174,0.1066098186,-0.2481388359,-0.0349191988,260.1172,1538.4287033211,0.4481381036,-0.3270538033,0.0276902872,-0.2285731674,1.9987099698,-0.4180995402,85.9956508117,64.3208925507,0.0248105896,-0.196836047,1.9985999698,0.7008799385,-0.2748426062,-0.0625466172,0.0211910431,0.1247267661,26.7697847056,44.5196757274,0.0045000302,0.9972817352608718
CC(C)(C)C1=C(N)C=CC(I)=C1,-455.075473,15.2171,2953.2977,1664.673,0.233941,4.4321,0.118675,0.092225,-0.2109,-0.02645,275.1318,1696.082,0.300651,-0.310761,0.03254,-0.23259,1.99876,-0.434395,61.2591,81.0319,0.02689,-0.2514,1.9986,0.6257079924,-0.299584,-0.298194,0.02128,0.109232,28.6452,46.549,0.00515,0.5033864262890079
CC(C)(C)C1=CC(Br)=C(I)C(Br)=C1,-5541.000462,7.6265,5546.0478,1753.82,0.197855,4.1063,0.157835,0.097425,-0.25526,-0.06041,417.9094,1597.925,0.059579,-0.366325,0.03055,-0.26053,1.99832,-0.449587,53.9549,61.1425,0.03064,-0.28971,1.99828,0.6862806797,-0.108902,0.134194,0.01835,0.250699,28.517,43.0782,0.00571,0.7843869832840756
CC(C)(C)C1=CC(I)=C(Br)C=C1,-2970.3902841993,8.3022326787,4218.538216946,1802.4537212635,0.2065317425,3.9983026233,0.1481085055,0.1022127897,-0.2503212952,-0.0458957158,339.0133,2107.7325550451,0.3435191702,-0.346742414,0.0313510016,-0.2520207757,1.9985347142,-0.4345982878,71.4536540132,61.6666667042,0.0294862874,-0.244925013,1.99846,0.6597747921,-0.1988193881,-0.0423050781,0.0195141426,0.1900965857,29.1708261641,44.2900729413,0.0054305716,-0.1811507437972768
CC(C)(C)C1=CC(I)=C(Cl)C=C1,-859.2615486812,8.4214650597,3462.889513139,1910.200540719,0.2066815115,4.0307098071,0.1468360335,0.104449712,-0.2512857455,-0.0423863215,294.5623,1824.5930166508,0.3541791261,-0.3165089479,0.0314276723,-0.261871573,1.99857,-0.4076867336,74.1556329008,65.2129751929,0.0290692526,-0.2473643948,1.9984854885,0.6560824945,-0.1952459377,-0.0455018229,0.021260833,0.1876184827,28.3268519316,45.0540255742,0.0053545115,0.19340847087175428
CC(C)(C)C1=CC(I)=C(O)C(I)=C1,-485.746351,5.82,3394.1228,1884.932,0.211911,3.2885,0.1468,0.09155,-0.23835,-0.05525,402.0132,1884.932,0.357873,-0.421226,0.03021,-0.29114,1.99873,-0.507951,51.6373,80.2449,0.02665,-0.28347,1.99861,0.6513530522,-0.270062,-0.069604,0.01295,0.181657,25.9062,47.4239,0.00524,1.9252207751256782
CC(C)(C)C1=CC(I)=C(O)C=C1,-474.9428487285,9.8358729119,3031.3340006512,1730.0241112954,0.2207571336,2.2676840874,0.1326071238,0.0987787301,-0.231385854,-0.0338283937,276.1166,1583.391848122,0.3112917783,-0.377915384,0.032028477,-0.3147265957,1.9987448942,-0.4985999264,52.1934574351,81.0040410254,0.0263867354,-0.2895916024,1.9986,0.6507277142,-0.261716446,-0.2669148721,0.0182534555,0.1540981775,24.4401022479,48.2186422872,0.0052895244,0.12188891547355019
CC(C)(C)C1=CC(I)=CC(Br)=C1,-2970.3928140096,5.7783232139,4215.9388283076,1899.9878651775,0.2065509174,2.843779876,0.1473430776,0.1056183952,-0.2529614727,-0.0417246824,339.0133,1705.5866367037,0.5779751813,-0.3448504428,0.0307289938,-0.244829623,1.99876,-0.4223602214,95.9027498019,64.9634282752,0.0281030298,-0.2092247891,1.9986448623,0.6280809676,-0.2723554391,-0.0012811643,0.0234310062,0.1585297943,30.4176189961,44.774766836,0.00529,2.7999898377288863
CC(C)(C)C1=CC(I)=CC(C=O)=C1O,-588.1803479879,6.7678991185,3666.021939663,1649.5440234668,0.232702,1.0586050669,0.155604998,0.0804850041,-0.2360900021,-0.0751199938,304.127,1715.5265415318,0.1930880502,-0.4172680141,0.0286399991,-0.1728300481,1.99862,-0.4457329936,76.4693998766,77.9970978861,0.0279499998,-0.2562799934,1.99862,0.626022656,-0.2497420105,0.3337358388,0.004010001,0.1542319963,29.6424999128,45.4539000769,0.00534,1.6591740185962651
CC(C)(C)C1=CC(I)=CC=C1O,-474.9414554871,11.1989144918,2928.2537354992,1442.0503588743,0.2210412078,3.1249622976,0.1285159545,0.0992816341,-0.2277975886,-0.0292343205,276.1166,1570.9066496428,0.3564718568,-0.3157494306,0.0321943205,-0.2361089846,1.998759799,-0.4313622534,71.2547622976,77.62149407,0.0270931147,-0.2446838128,1.998619799,0.6265072971,-0.2814821735,-0.2153000238,0.0224688948,0.1222906985,28.9844131682,46.1185150714,0.0051904019,-0.4179253691544622
CC(C)(C)C1=CC(O)=C(I)C=C1,-474.9431434371,10.2391873793,3195.7341025088,1766.0109087114,0.2207754433,2.9997472231,0.1322669593,0.101383883,-0.2336508422,-0.0308830763,276.1166,1569.5993137632,0.2433631659,-0.3599115657,0.0315462411,-0.3025647962,1.998724672,-0.4887245382,56.1673703232,84.4394258709,0.0258177925,-0.3042796012,1.99858,0.6477460009,-0.244362355,-0.21515993,0.0211851241,0.1543487368,24.7352678926,48.1508714645,0.0054358245,1.1734226089674018
CC(C)(C)C1=CC=C(I)C(Br)=C1,-2970.3903436672,8.4737662073,4034.1734709069,1962.4974841357,0.2064746948,3.973850788,0.1473700112,0.101979884,-0.2493498952,-0.0453901271,339.0133,1725.6587061556,0.2518723013,-0.3356886291,0.0305543007,-0.2544935602,1.9985150636,-0.4274336876,71.4271437774,65.0689546025,0.0287650636,-0.2638694914,1.99844,0.6554416748,-0.1926877861,0.0064554377,0.0211384966,0.1930398512,29.0924663413,44.5390928187,0.0055049364,0.345563360505888
CC(C)(C)C1=CC=C(I)C=C1,-399.777888,8.6067,2959.6327,1559.59,0.215163,2.8195,0.137225,0.106845,-0.24407,-0.03038,260.1172,1832.92,0.468642,-0.307718,0.03103,-0.25448,1.99874,-0.402689,86.3127,68.829,0.02692,-0.23365,1.99863,0.6242920076,-0.289588,-0.104206,0.02528,0.128349,28.9221,45.7891,0.00521,1.7957632013192768
CC(C)(C)C1=CC=C(N)C(I)=C1,-455.0817135542,10.8878854973,3057.1822394172,1670.4536320263,0.2335375262,2.3382396706,0.1213584354,0.092284729,-0.2136431644,-0.0290737064,275.1318,1655.1489593027,0.2985526837,-0.344298859,0.0313777273,-0.283834233,1.9987650874,-0.4687815588,51.0631753394,81.1713612828,0.0256224651,-0.2592081814,1.99861,0.6549716803,-0.284319783,-0.3495450702,0.0175434964,0.1273041297,24.5344169865,48.0983791759,0.0051549126,0.5118578221572512
CC(C)(C)NC(=O)C1=CC(OCC(F)(F)F)=C(I)C=C1,-1019.5296845507,9.786381017,9075.3403019056,2639.2822670929,0.2896327118,6.3157511202,0.1457144219,0.1006548976,-0.2463693195,-0.0450595244,401.1667,2471.9989797749,0.3049434401,-0.377243118,0.0316261687,-0.2891392044,1.9987281493,-0.4831518812,81.5900605147,73.0398184312,0.0272489952,-0.2709991327,1.9986176998,0.650108223,-0.2053741125,-0.1011305607,0.022463151,0.1901794928,25.5801490581,46.5693190558,0.0056805287,-0.19888350362646867
CC(C)(C)NC(=O)C1=CC=C(I)C=C1,-568.329033845,8.7505934887,5067.603078658,1834.373507696,0.2456929977,4.3566082249,0.1480549069,0.1049350311,-0.252989938,-0.0431198757,303.1422,2060.3945409712,0.5430855857,-0.4401191105,0.0261500663,-0.2974795452,1.9986400017,-0.3954289926,103.4905311889,61.1172404772,0.0272999997,-0.2223200765,1.9986599999,0.6254130389,-0.2816578628,0.0965767894,0.0053002959,0.1554819276,29.1152036185,44.9953011197,0.0053099997,1.7814435615762834
CC(C)(C)NC(=O)C1=CC=CC(I)=C1,-568.3290077742,7.3632495482,4596.3656893513,1854.191407464,0.245684395,4.5671193802,0.1486541584,0.1056132692,-0.2542674276,-0.0430408892,303.1422,1847.1894463884,0.4899309242,-0.4076031139,0.027583484,-0.2194399352,1.9986545961,-0.4147335502,97.1624036998,64.5399925849,0.0277442399,-0.2262761036,1.9986499996,0.6271262002,-0.2692937018,0.1150915228,0.006547219,0.1509494316,29.3796781808,45.0139826986,0.0052786522,3.755125464246477
CC(C)(C)NC(=O)C1=CC=CC=C1I,-568.325218,5.4761,3619.4661,1655.15225,0.245628,4.26095,0.14597,0.10767,-0.25364,-0.0383,303.1422,2034.62625,0.464786,-0.328589,0.02916,-0.26298,1.9987,-0.414247,90.4352,68.3358,0.02638,-0.21391,1.99859,0.6740088106,-0.228124,-0.009894,0.02424,0.163494,26.0965,45.1333,0.00512,1.048419259532036
CC(C)(C)OC(=O)C1=C(Br)C=C(I)C=C1,-3158.800347872,5.4022785848,5668.8999132131,2144.2747054313,0.2236238972,2.7739272265,0.1578261334,0.1018359029,-0.2596620362,-0.0559902305,383.0231,1943.5808191933,0.6065935437,-0.3729408851,0.02874921,-0.2745373564,1.9987005389,-0.396131023,111.0828453291,60.1749810554,0.0279523653,-0.2147306581,1.99865,0.6255224757,-0.2599720121,0.0939443111,0.0168073662,0.1868135414,30.1510322053,44.3020215546,0.0054441218,1.9581321081442635
CC(C)(C)OC(=O)C1=C(F)C=C(F)C(I)=C1,-786.5322801424,4.0147403864,5189.985902333,2351.2747887949,0.2176534439,2.5523005592,0.1559637189,0.1006633077,-0.2566270266,-0.0553004112,340.108,1781.7512394907,0.1061068576,-0.4450887139,0.0316547301,-0.362810386,1.99866,-0.5411323069,79.672028896,85.1201527559,0.0276641902,-0.336179186,1.99856,0.6432185876,-0.1378334355,0.0275260794,0.0257668895,0.2161843608,26.7711666291,46.3226634126,0.0061,2.27732272949663
CC(C)(C)OC(=O)C1=C(F)C=CC=C1I,-687.356573,6.1105,3861.6599,2055.2795,0.224784,3.0198,0.14991,0.10795,-0.25786,-0.04196,322.1175,1678.478,0.536575,-0.336523,0.0298,-0.25647,1.99873,-0.420951,109.3061,66.6422,0.0271,-0.20068,1.99862,0.6641755821,-0.193112,0.037677,0.02513,0.192609,27.597,44.9169,0.00551,1.744649559331097
CC(C)(C)OC(=O)C1=C(I)C=CC(Br)=C1,-3158.799272,4.6993,6225.313775,2337.18625,0.22363,2.6015,0.153435,0.099405,-0.25284,-0.05403,383.0231,2059.406,0.452073,-0.411171,0.02565,-0.22633,1.99858,-0.401473,109.2783,65.6501,0.02642,-0.21017,1.99861,0.6688955318,-0.187993,0.401146,0.00781,0.204479,27.347375,44.0807,0.00535,1.4806661776378427
CC(C)(C)OC(=O)C1=C(I)C=CC=C1,-588.186165,3.5975,3507.60745,2025.257,0.232289,2.64135,0.15018,0.10464,-0.25482,-0.04554,304.127,1882.856,0.489498,-0.324059,0.02867,-0.25995,1.99871,-0.401454,102.1715,65.2406,0.02617,-0.20211,1.99861,0.6670862177,-0.202968,0.045942,0.0251,0.178292,26.9093,44.323,0.00521,0.17856097573805807
CC(C)(C)OC(=O)C1=C(O)C=CC(I)=C1,-663.3688007536,3.9012530601,4607.4234572035,2089.0809945634,0.2379840661,2.8438360258,0.1466238325,0.089337682,-0.2359615145,-0.0572861505,320.1264,2494.8821734438,0.1745862372,-0.4015245084,0.0278484228,-0.1753367197,1.9986198423,-0.4338836602,77.8916377908,79.4761854789,0.0272193691,-0.2667350151,1.9986298423,0.6250811468,-0.2402351571,0.3315479427,0.0039692117,0.1490399081,29.2423273692,45.6129416353,0.0053501577,2.023746238359582
CC(C)(C)OC(=O)C1=CC(Br)=CC(I)=C1,-3158.8059533235,5.3964523405,6638.5228309169,2272.380810541,0.2236217235,2.8441813438,0.1608774706,0.0986112059,-0.2594886765,-0.0622662647,383.0231,2215.9442297298,0.4840624577,-0.4327288286,0.0278439704,-0.2191912969,1.99864,-0.4260337956,104.5865187355,63.9667630268,0.0281201176,-0.2251719416,1.9986562647,0.6268699318,-0.2401365229,0.4102285726,0.0038262647,0.1839227569,30.5162676139,44.2854329163,0.00542,2.9937294420334912
CC(C)(C)OC(=O)C1=CC(I)=CC=C1,-588.1931313991,6.9854079145,4444.0963171224,1694.4859394419,0.2323516081,2.207457792,0.1550797743,0.100784121,-0.2558638953,-0.0542956532,304.127,1723.2086822804,0.4469230431,-0.4188621431,0.0272304515,-0.2028310426,1.99863,-0.4186414903,96.9530996445,64.8582021348,0.0276265322,-0.2321329924,1.99865,0.6284513967,-0.2605257828,0.4776490565,0.0029813064,0.1539562984,29.3687126087,44.9737316029,0.0053,1.0621341141292784
CC(C)(C)OC(=O)C1=CC(I)=CC=C1Cl,-1047.6710236342,5.6707704049,4965.1622219528,1938.0340998993,0.2237615258,2.4669274147,0.1557898285,0.0987506858,-0.2545405143,-0.0570391427,338.5721,1808.7258556854,0.4262229225,-0.4014187087,0.0281905714,-0.2115541148,1.99863,-0.4183119084,103.2207187897,66.7599942385,0.0279442286,-0.2390172001,1.99863,0.624983817,-0.2413271942,0.3740855156,0.0076326857,0.1776895259,29.5597606125,44.8120108612,0.0054426286,3.1040378770211037
CC(C)(C)OC(=O)C1=CC=C(I)C=C1,-588.193319,9.0769,4926.9807,1851.5125,0.232344,2.6479,0.155575,0.101325,-0.2569,-0.05425,304.127,1764.993,0.586652,-0.432086,0.02613,-0.28685,1.99865,-0.392782,107.7878,58.1914,0.02737,-0.21617,1.99866,0.6269666457,-0.285212,0.096879,0.00567,0.161441,29.0104,44.8069,0.00532,1.7404908770661758
CC(C)(C)OC(=O)CC1=CC(I)=CC=C1,-627.4456031764,6.5080482164,4990.9848877224,1812.8213109701,0.2623131885,2.3973555729,0.1414304372,0.1088508353,-0.2502812726,-0.0325796019,318.1538,2294.600218552,0.516416973,-0.3223523633,0.0308830549,-0.2599978437,1.99875,-0.405594827,93.05993921,65.7573977155,0.0274622195,-0.2209673433,1.99865,0.6282078388,-0.2798332707,-0.048244326,0.02601,0.1344793918,28.9134106622,45.3519579353,0.0052130549,0.7213038334960854
CC(C)(C)OC(=O)CC1=CC(I)=CC=C1N(=O)=O,-831.7941212652,7.6970804216,5685.4292487402,2036.6198402762,0.2675281221,3.2460606316,0.1807188268,0.0838236135,-0.2645424404,-0.0968952133,363.1514,2054.5071929253,0.6590871834,-0.4133707598,0.0276438106,-0.2332591993,1.99864,-0.3959641819,121.2295800597,55.7304993384,0.0281796838,-0.2088869602,1.99866,0.6273076718,-0.2628690755,0.3213870468,0.0052280135,0.1994758761,29.3711189589,44.0532638448,0.0054600128,3.539947010689852
CC(C)(C)OC(=O)COC1=C(I)C=C(Cl)C=C1,-1162.0766109457,8.1757477499,5296.6399582294,3078.4218195971,0.2592455215,1.8533113338,0.1385496711,0.1006281024,-0.2391777734,-0.0379215687,368.5983,2481.8703094764,0.2673259239,-0.373936194,0.03237823,-0.2900936765,1.9987400672,-0.4861321263,81.7107174572,75.5226390154,0.0275189737,-0.2690940362,1.9986000888,0.6769566374,-0.1774860778,-0.1798152678,0.018474266,0.191117613,26.2949340609,46.3618659085,0.0057397006,0.5823493976149205
CC(C)(C)OC(=O)COC1=C(I)C=CC=C1,-702.5915264835,8.7304849567,4240.3799683537,2444.4764336613,0.2677704069,3.1744327946,0.134094478,0.1041152276,-0.2382097056,-0.0299792504,334.1532,2270.0423433057,0.2545074248,-0.3679469244,0.0323167495,-0.2881824707,1.9987309433,-0.4868019785,73.3143134098,77.1854128418,0.0270212693,-0.2777202972,1.9986010951,0.6665293509,-0.2026296748,-0.1826548299,0.0221810008,0.1614133373,25.3029166706,47.0590083422,0.0056146919,1.1574994074504557
CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C1=C(I)C=C(Br)C=C1,-3559.5448623858,6.1396927714,10945.6975462744,2827.97960952,0.377386614,3.444082007,0.1497000626,0.104966982,-0.2546670446,-0.0447330806,498.1547,3043.8551065749,0.376684167,-0.311780625,0.0305183837,-0.2567400764,1.99863,-0.4021182282,95.2642175856,60.3977723126,0.0281919938,-0.2151462442,1.9985214865,0.7121652987,-0.1771572698,-0.0193890868,0.0222190456,0.2145834912,25.6278820014,45.4770304573,0.0056754704,1.0220452658318482
CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C1=C(I)C=C(C=C1)N(=O)=O,-1193.2762274004,14.5449126174,9916.7197762161,3100.2931312008,0.3912594751,3.7843291729,0.183304707,0.0825936247,-0.2658983318,-0.1007110823,464.2562,2924.6465089235,0.2351197216,-0.4391688139,0.0274981384,-0.2071940442,1.9985,-0.4255891253,100.0573176229,59.1139106975,0.0288213875,-0.2273921318,1.9985301618,0.7127752687,-0.1445302316,0.6286643059,0.0028941572,0.2379737699,25.5753693141,44.9656974968,0.0057523582,1.9761307335595735
CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C1=CC=CC=C1I,-988.9317541177,7.5581184522,7321.6597806696,2803.8029436104,0.3860760342,4.9358324122,0.1440309898,0.1092428237,-0.2532738135,-0.034788166,419.2586,2617.3628381751,0.3484791903,-0.3055953263,0.0305674748,-0.2612944784,1.9986205948,-0.4012103194,88.8054896968,61.7930744514,0.0275980039,-0.2225975168,1.9985205948,0.7110867514,-0.1956059119,-0.0230380027,0.0259190634,0.185060819,24.5125511906,46.1616948444,0.0055428684,1.4869166971578307
CC(C)(C)OC(=O)N1CC(C1)OC1=CC=C(I)C=C1,-835.1938625561,10.1500971453,10406.1299763587,2506.9087699545,0.3228020945,2.9132415325,0.1324977359,0.1010914343,-0.2335891702,-0.0314063016,375.2056,2557.8894555064,0.3282489905,-0.3020267893,0.03157,-0.2550487503,1.99876,-0.4106861446,81.4845629648,76.0589694699,0.02677,-0.2564483706,1.99863,0.6264122593,-0.2624452625,-0.1779637074,0.0231303986,0.1355879371,29.0765447462,45.8591551945,0.00529,1.492207748930535
CC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(N1)C1=CC=C(I)C=C1,-1024.1514980467,19.823639234,11496.3332437955,2844.4733910423,0.4048322402,4.6343682692,0.1249798517,0.0903696731,-0.2153495248,-0.0346101785,439.2952,3037.9898664442,0.4325513086,-0.2987104707,0.0315744018,-0.2508934854,1.99878,-0.4036559881,89.9286625568,68.3217434635,0.026970718,-0.237969611,1.99864,0.6260658762,-0.3044159435,-0.3044635711,0.0195764288,0.1416756175,29.0777603659,45.5124276701,0.005290041,-0.31912605365165714
CC(C)(C)OC(=O)N1CCN(CC1)C(=O)C1=CC=C(I)C=C1,-967.8673671555,11.8331527877,12158.1889922846,2946.8931133628,0.3795860794,3.1229378975,0.1383101308,0.0998890551,-0.2381991859,-0.0384210757,416.258,2786.9097982667,0.5331935902,-0.3619865756,0.0287979142,-0.2894298614,1.9987159557,-0.3944839472,102.4855379167,62.4215139176,0.0272867085,-0.2244171169,1.99866,0.6271490172,-0.2783201028,-0.0128741069,0.0189296188,0.1545861962,29.4080866173,44.9803531214,0.00531,0.7798816773381624
CC(C)(C)OC(=O)N1CCN(CC1)C(=O)C1=CC=CC=C1I,-967.8677194185,9.49298716,9486.4657600635,2782.7736027059,0.3794943183,6.6724784206,0.1374307604,0.1007898976,-0.238220658,-0.0366408628,416.258,2666.2046134675,0.431984956,-0.3238957479,0.030123538,-0.2715084672,1.99868,-0.4081537955,97.4486028461,67.9605831701,0.0269371364,-0.2124237739,1.9985617228,0.6938098816,-0.2394081157,-0.091016193,0.0235743583,0.1702628841,25.5909828188,45.5869061032,0.0053021731,1.9637984568136369
CC(C)(C)OC(=O)N1CCN(CC1)C1=CC=C(I)C=C1,-854.6123863967,16.8923259377,10280.0625173467,2655.8416006064,0.3672511923,3.4374778595,0.1179428242,0.0895649226,-0.2075077468,-0.0283779016,388.2476,2715.5988326654,0.2930764256,-0.2970327269,0.0320139838,-0.2537590785,1.9987664859,-0.4123243656,71.241736498,79.2215090108,0.0266045412,-0.2599941195,1.9986163778,0.6253203866,-0.2891954596,-0.3198591275,0.0196135018,0.1221936702,28.7966192874,46.3226627082,0.00525392,0.7724375774223585
CC(C)(C)OC(=O)N1C[C@H](C[C@H]1C(O)=O)OC1=CC=C(I)C=C1,-1062.9046754444,13.6245752356,10119.0300387439,2976.9608373323,0.3714549332,5.8882335128,0.1324313308,0.1013385527,-0.2337698834,-0.0310927781,433.2422,2834.2578718573,0.3409279635,-0.3010001638,0.0315452817,-0.2538079761,1.99876,-0.4094621365,81.286000793,75.8884950181,0.0267499745,-0.2548781616,1.99863,0.6254539986,-0.2648968636,-0.1757538632,0.0233075934,0.1345893288,29.3154512948,45.8558725301,0.0052783721,0.7119249604971772
CC(C)(C)OC(=O)NC(CC1=CC(I)=CC=C1F)C(O)=O,-1009.6048964073,5.7122664025,6847.0683483056,2486.2568516278,0.3219761145,4.3274802184,0.1406356113,0.1061699694,-0.2468055807,-0.0344656419,409.1955,2495.2062157859,0.3863246114,-0.3237059768,0.0315187396,-0.2657226549,1.9987505091,-0.4181141785,94.2117019247,72.0179915459,0.0274105272,-0.2424922168,1.9986346671,0.6601012058,-0.2392071668,-0.078238733,0.0245832071,0.1517209964,29.0549331382,45.2967123848,0.0051886419,0.08211632877176966
CC(C)(C)OC(=O)NC1=C(C=C(I)C=C1)N(=O)=O,-847.8473944217,8.6457454851,7153.8231673402,2344.1205026077,0.2560632885,3.1419784783,0.1729913787,0.0710599707,-0.2440513494,-0.1019314079,364.1392,2039.3544876409,0.1641542951,-0.4109831174,0.0283939724,-0.1903471464,1.9986094519,-0.4358290897,91.5219121323,74.7427334047,0.0280127733,-0.2608756894,1.9986194472,0.6250918954,-0.2215796226,0.3815507256,0.0040929932,0.1878821128,30.0374948298,44.799750625,0.0055305528,1.5098686094538396
CC(C)(C)OC(=O)NC1=C(I)C(F)=CC=C1,-742.6720837232,8.6353594013,5528.5765656011,1918.6656379643,0.2438108442,1.9010122127,0.1402251814,0.0992505931,-0.2394757745,-0.0409745883,337.1321,1606.3351696354,0.0419346224,-0.4810345102,0.0304935335,-0.3626428969,1.9987069285,-0.6048476893,50.8517308188,91.7636415894,0.0258800079,-0.3442319288,1.9985781017,0.6728629144,-0.1425059574,-0.1993109923,0.018049157,0.2157692199,21.1110914224,48.9742589067,0.0058586021,-2.038899420847008
CC(C)(C)OC(=O)NC1=C(I)C2=C(C=CC=C2)C(OCC2=CC=CC=C2)=C1,-1142.159962802,9.3161954016,14660.580939966,3056.6383379874,0.4221302381,1.7937406302,0.1285772054,0.0848080059,-0.2133852114,-0.0437691995,475.3252,2960.4940931811,-0.0382569828,-0.4259723314,0.0292064613,-0.2238807957,1.9987756981,-0.5804139208,44.3071691041,89.8354544486,0.0243508351,-0.2616254676,1.9986070794,0.6827934372,-0.2257970701,-0.2600774946,0.0176021968,0.1764672108,20.8519458034,49.415084382,0.0050153503,-0.36681038311422903
CC(C)(C)OC(=O)NC1=C(I)C=C(Br)C=C1,-3214.114000014,7.6967148185,8505.4574325443,2028.250066233,0.2424921815,3.3245332411,0.1411461517,0.0944001634,-0.2355463151,-0.0467459883,398.0377,2021.1563996286,0.2699175138,-0.3679310266,0.0304326252,-0.2737239689,1.9987872824,-0.4783259427,68.8860752606,77.6404130278,0.0265540521,-0.2481277359,1.9986480761,0.6545329273,-0.2177856744,-0.2187326916,0.0158176923,0.1963727394,25.6299931673,46.7304032225,0.0051836078,0.14215461763623238
CC(C)(C)OC(=O)NC1=C(I)C=C(C=C1)N(=O)=O,-847.8491836288,17.9519938209,7519.5959137835,2097.2200015504,0.2563727517,7.5677439855,0.1723559231,0.0798010816,-0.2521570047,-0.0925548414,364.1392,2006.7093674727,0.0637664109,-0.4798163871,0.0275593578,-0.1972709735,1.9986599215,-0.5038443827,70.2296249433,77.9063896077,0.02716058,-0.2622091195,1.9986599491,0.6534277459,-0.1834411701,0.3921873426,0.003998825,0.2203237534,25.651026122,46.3361801474,0.0052304642,0.4019682985157318
CC(C)(C)OC(=O)NC1=C(I)C=C(F)C=C1,-742.668538,7.8135,5330.6186,2047.525,0.243265,4.5099,0.144105,0.107515,-0.25162,-0.03659,337.1321,1774.522,0.428994,-0.311554,0.03038,-0.26963,1.99872,-0.406693,97.3863,59.1275,0.02701,-0.22098,1.99861,0.6782567653,-0.1782575,-0.07046,0.02381,0.192975,26.7261,45.227,0.00567,0.5279369903793847
CC(C)(C)OC(=O)NC1=C(I)C=CC=C1,-643.5001617947,7.5991078071,4825.4003566166,2234.1525300317,0.250986874,1.4165989552,0.1369222692,0.0992724504,-0.2361947196,-0.0376498187,319.1416,2047.5067075725,0.2739834385,-0.3534028199,0.0306576039,-0.2712472095,1.9987746171,-0.4737559973,62.623447587,77.6899691119,0.0260300294,-0.2538634253,1.9986357869,0.6559009018,-0.2385159682,-0.2416219227,0.018431928,0.1663690302,24.5322641579,47.3600250428,0.0050494092,0.7315625369493239
CC(C)(C)OC(=O)NC1=C(N)C=C(I)C=C1,-698.8030564171,16.5171073096,6217.0209386811,1847.2581283467,0.2695816393,4.9994868067,0.1240572948,0.0931789649,-0.2172362597,-0.0308783299,334.1562,2047.9097361068,0.5683437794,-0.3185133709,0.0318944495,-0.2803099088,1.9988051071,-0.4121573424,86.1220506823,71.5939083315,0.0270710963,-0.2220588924,1.9986451071,0.6263871883,-0.2921974636,-0.3502867704,0.018367662,0.1282354511,29.4054299603,45.7783588823,0.0051823399,3.009802607226022
CC(C)(C)OC(=O)NC1=CC(=CC(I)=C1)C(O)=O,-831.9235252771,8.6731927688,7741.7204147854,2157.7639703498,0.268878034,4.5703632638,0.1503734645,0.0920790306,-0.2424524951,-0.0582944339,363.1514,2062.0985118756,0.5700117485,-0.4525738272,0.0284460387,-0.2219452066,1.9986799968,-0.4483455836,100.1208988692,63.5104832848,0.0279058706,-0.2145235121,1.9986699944,0.6275948337,-0.253512616,0.2318573639,0.0051453509,0.1608761312,29.9275175437,44.7285756967,0.0052750076,0.7281970752386939
CC(C)(C)OC(=O)NC1=CC(Br)=CC(I)=C1,-3214.1154114108,14.1431982892,8309.2771260879,2222.7193725776,0.2423352321,4.6264860845,0.1432593758,0.0996772313,-0.2429366071,-0.0435821445,398.0377,2203.249663761,0.6614665271,-0.3566650485,0.0315619649,-0.2907407335,1.9988255357,-0.4295412469,103.6268407555,64.2580668163,0.0279328576,-0.2058976861,1.9986655357,0.6288742937,-0.251669064,-0.2515803744,0.0156399992,0.1677837774,30.63386829,44.5474839502,0.0053278572,2.7501833645415528
CC(C)(C)OC(=O)NC1=CC(I)=CC=C1,-643.5017140279,14.8634365058,5713.7103553245,1733.093222934,0.2510453914,4.2116967629,0.1342864478,0.1012718536,-0.2355583014,-0.0330145942,319.1416,1989.9596213644,0.6182554538,-0.3371745254,0.0318908716,-0.2927880376,1.9988157312,-0.4202379184,95.6407008948,64.8881445441,0.0274508716,-0.2113319657,1.9986657312,0.6274193514,-0.2749498451,-0.3112378588,0.0181065582,0.1365636796,29.4016740734,45.2539747431,0.0051870753,2.4126790534000673
CC(C)(C)OC(=O)NC1=CC=C(Cl)C(F)=C1I,-1202.1538392394,9.4319871267,7172.0518874401,2441.2952353409,0.2354641755,4.0912526853,0.1440316025,0.0952008026,-0.2392324051,-0.0488307999,371.5772,2010.3079212773,0.0655144269,-0.4899232282,0.0303185356,-0.3652259518,1.9987250143,-0.6031531681,55.6923030481,90.0384593081,0.0262949622,-0.3345780589,1.9985965551,0.6730710747,-0.1249051562,-0.1944968857,0.015920084,0.2405642641,22.2891897339,48.171089499,0.0058506225,-0.7394734050395995
CC(C)(C)OC(=O)NC1=CC=C(I)C=C1,-643.5016652296,14.1924279589,6288.3079485643,1859.7292518602,0.2510744807,4.5406489444,0.1297079207,0.099170641,-0.2288785618,-0.0305372797,319.1416,1940.1522578309,0.3551128548,-0.2956908877,0.0317450398,-0.24994944,1.99876,-0.4069312216,80.8907516631,75.3258559976,0.0268022399,-0.2527452785,1.99862,0.6250786658,-0.2829402637,-0.2117528228,0.0225572001,0.1334333,28.9355009736,45.8727790738,0.00528112,1.249205572626089
CC(C)(C)OC(=O)NC1=CC=C(I)C=C1Cl,-1102.9858360031,12.3734193348,6857.5483947462,2279.0687986225,0.2426143835,2.9303779977,0.1365710241,0.0979770719,-0.234548096,-0.0385939522,353.5867,2276.8510183219,0.3607814759,-0.3037994361,0.0314331486,-0.2449576949,1.99876,-0.4073412669,87.9285065922,75.4447047942,0.027252456,-0.2469830838,1.9986302233,0.6254013091,-0.2578961412,-0.1491657273,0.0212497003,0.1614172766,30.0370474545,45.2222400564,0.0054098884,0.9272319728242877
CC(C)(C)OC(=O)NC1=CC=C(I)C=C1F,-742.6726949022,13.304662926,6506.3096482519,1908.2539962725,0.2437148129,3.2135700222,0.1335273326,0.0982967503,-0.2318240829,-0.0352305823,337.1321,2002.6558035407,0.4015858559,-0.3033772717,0.0316488849,-0.2486950311,1.99878,-0.4119590069,90.0539949738,75.9687780079,0.0268653395,-0.2458913752,1.9986501539,0.6245115587,-0.2542862388,-0.1920030861,0.0219229711,0.1563718664,29.8722138136,45.2554546698,0.0053904117,1.4679919992230466
CC(C)(C)OC(=O)NCC1=CC=CC(I)=C1,-682.7533660326,7.3029125616,5437.4947121624,2261.1860162543,0.2813705166,3.04013097,0.140939415,0.1086212563,-0.2495606713,-0.0323181587,333.1684,2198.8487188979,0.5280220594,-0.3211778622,0.031002414,-0.258268064,1.9987540337,-0.4052386735,93.160464255,65.2122601215,0.0274604258,-0.2199679678,1.9986461712,0.6389075027,-0.2840261736,-0.0579438294,0.0257230859,0.1332885419,29.0199135502,45.3794471293,0.005167473,2.6914165886217454
CC(C)(C)OC(=O)NCC1=CC=CC=C1I,-682.7531568898,6.9812037376,4739.9742287349,1925.1955984274,0.2813498944,3.3807034254,0.1429221045,0.1091496946,-0.2520717991,-0.0337724099,333.1684,2181.1228798786,0.4695362117,-0.3375052006,0.0293615682,-0.2420821135,1.9986847695,-0.4306330581,87.4103032679,62.8103592352,0.0261645327,-0.2070002213,1.9985721204,0.6769982715,-0.2613597263,-0.051031991,0.0241856735,0.141093703,25.4910205512,46.346825333,0.005113537,1.6870606036913482
CC(C)(C)OC(=O)NCCCC(=O)NC1=CC=C(I)C=C1,-929.811664636,13.1594446969,13629.8287535282,2664.5996181615,0.3720200535,6.7862490238,0.1316959799,0.1003933846,-0.2320893646,-0.0313025953,404.247,2706.5917951289,0.3838551232,-0.296726976,0.0316401839,-0.2508403678,1.99876,-0.4050039785,83.9540850872,73.7751828482,0.0268831634,-0.2488004255,1.9986301269,0.6252487561,-0.2836110136,-0.1926735686,0.0228271196,0.1368907742,29.0952269498,45.7105073293,0.0052910373,1.5329634595933943
CC(C)(C)OC(=O)N[C@@H](CC1=CC(I)=CC=C1)C(O)=O,-910.4306851873,7.6902630997,7364.7728408079,2535.0554641159,0.3291787208,4.9825333511,0.1412702791,0.1084800913,-0.2497503704,-0.0327901878,391.205,2356.7345614907,0.5095016071,-0.3201190959,0.0313070674,-0.2575627706,1.9987450243,-0.4046473482,95.8218789506,65.3199902986,0.0277222486,-0.220150553,1.998638025,0.6520717868,-0.276476825,-0.0546433895,0.0255454322,0.1376337791,28.9178237525,45.2970772394,0.0051378847,0.987921819599325
CC(C)(C)OC(=O)N[C@@H](CC1=CC=C(I)C=C1)C(O)=O,-910.428899284,7.0638068878,7459.6799837161,2495.0846655668,0.3293021205,3.4258803179,0.1400135377,0.1076013725,-0.2476149102,-0.0324121652,391.205,2637.2495876404,0.480267074,-0.3100083239,0.030779675,-0.2611713947,1.9987503067,-0.3988815547,95.023900138,66.3702760387,0.0270476421,-0.2311860392,1.9986408262,0.640068015,-0.277571723,-0.0702391266,0.0255666273,0.1376484255,29.1371470347,45.4979046419,0.0052416043,0.006322871510601402
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1I)C(O)=O,-910.4314234876,8.7647016267,6472.9447166507,2431.092635369,0.3292977161,6.0403963321,0.1425816155,0.1084798456,-0.251061461,-0.0341017699,391.205,2530.0661376557,0.4412096767,-0.3426300371,0.0292773791,-0.2452714171,1.9986824076,-0.4337615169,80.5082964842,62.0894729688,0.0262531179,-0.2092655353,1.9985693726,0.7011923576,-0.2538246366,-0.0445492961,0.0238321695,0.1455164564,25.5333084295,46.1644190061,0.0050181324,0.6062580614614663
CC(C)(C)OC(=O)N[C@H](CC1=CC(I)=CC=C1)C(O)=O,-910.4304553331,9.836049703,7520.99677731,3020.6394459292,0.3291649844,5.7610114456,0.1410301124,0.1087419244,-0.2497720367,-0.032288188,391.205,2535.4689250247,0.5217613058,-0.3212066835,0.0310445035,-0.2571846438,1.9987500054,-0.4051668091,94.6138522314,65.4881548619,0.0276216262,-0.2189257524,1.9986401077,0.6405296847,-0.2806066979,-0.0490620426,0.0260410821,0.1352717016,29.3128059608,45.3895153015,0.0052085276,2.5051292702670143
CC(C)(C)OC(=O)N[C@H](CC1=CC=C(I)C=C1)C(O)=O,-910.4298891902,7.8721494869,7239.5838151927,2459.6921785811,0.3291192581,3.573974387,0.1391567346,0.1072934459,-0.2464501805,-0.0318632887,391.205,2456.9941360371,0.4795961386,-0.3077291851,0.0308305475,-0.2584205043,1.9987502107,-0.3975224014,95.075229965,66.4834925699,0.0270184804,-0.2306086804,1.9986421915,0.6501620375,-0.2780586926,-0.0790994654,0.0253722839,0.1353859549,28.9751469731,45.5598096143,0.0052289423,-0.027054531663224468
CC(C)(C)[C@@H](CO)\N=C\C1=CC(I)=CC(I)=C1O,-732.7737629659,3.554216467,7573.043480716,2789.023629679,0.3007182546,5.0976751303,0.1473538329,0.0851108095,-0.2324646424,-0.0622430234,473.0918,2739.8966110358,0.1831782067,-0.4011150713,0.0282523438,-0.1753951333,1.99862,-0.4327742461,77.7485907149,80.4234444208,0.0275205807,-0.2610245767,1.99862,0.6249368952,-0.2473318843,0.2946862488,0.0045581663,0.1625258969,30.4921980555,45.2138867741,0.0054102055,1.1712375177908052
CC(C)(C)[Si](C)(C)OC1=CC(I)=CC=C1,-844.0917371577,10.8811576137,5132.1625405304,2519.7884546798,0.3010952369,1.6537288903,0.1363173524,0.1029485712,-0.2392659236,-0.0333687812,334.2715,2529.5543233253,0.61733896,-0.327851881,0.0318632892,-0.2766216859,1.9987963828,-0.4133783492,96.4046619707,65.900466634,0.0275229075,-0.2119355856,1.9986582134,0.6319181342,-0.2839770387,-0.2463812918,0.0203208762,0.1336547999,29.496588564,45.297943445,0.0051871904,1.6774741273149372
CC(C)(C)[Si](C)(C)OCC1=CC=C(I)C=C1,-883.3385588371,7.933155855,6326.8822119041,2231.0238987796,0.3311702356,2.7688064668,0.138258067,0.1069697171,-0.2452277841,-0.0312883499,348.2983,2320.1073197928,0.4735990031,-0.3069792743,0.0308967873,-0.2571499987,1.99876,-0.3997822714,88.8677600368,67.9482850403,0.0269577629,-0.2337272751,1.99864,0.6266727274,-0.2834158043,-0.0937862688,0.0252986926,0.1314274243,29.3042386114,45.6050824314,0.0052218293,0.36930430153742355
CC(C)(O)C1=C(I)C=CC=C1,-435.6761757237,5.5431018062,2142.5910865344,1612.1896080942,0.1906369833,1.8211893787,0.1411060833,0.1068979375,-0.2480040208,-0.0342081458,262.0898,1485.93280336,0.4524906019,-0.3243942432,0.0281720561,-0.2395940867,1.9987067203,-0.4147543954,89.7667846077,66.7387126545,0.0252587764,-0.2021603564,1.99859,0.6974173397,-0.2572346722,-0.0508264147,0.0221477767,0.1351798083,27.0626866798,44.7239486681,0.0046951119,-0.7781178286488893
CC(C)C1=C(I)C=C(C=C1)C(O)=O,-548.9456969988,6.9892619618,3456.5263068129,1781.6825777747,0.2037598331,3.9981157348,0.1552125123,0.1000464735,-0.2552589859,-0.0551660388,290.1002,1516.872113446,0.3670464094,-0.4556680911,0.0258797771,-0.1786168681,1.9985699695,-0.4558902329,74.8127296781,61.8731449124,0.0264751561,-0.2123852245,1.9985799588,0.6795814598,-0.2497333208,0.4591007039,0.0035640469,0.1546792972,25.9490836885,46.163782279,0.0048699795,0.5537400296416706
CC(C)C1=C(I)C=C(Cl)C=C1,-820.0084739676,6.1337759817,2941.1372049565,1680.4972053098,0.1774077006,2.6792677347,0.1451268744,0.1062860625,-0.251412937,-0.0388408119,280.5355,1769.135934938,0.4700157619,-0.3489054531,0.0289268976,-0.2375553621,1.9987099586,-0.4415314224,78.7143471314,62.1183601729,0.0262871871,-0.199448759,1.99859,0.6791019968,-0.2494942674,-0.0632661394,0.0214603723,0.1570648968,26.3417771272,46.0350186904,0.0049,-0.15499028943285964
CC(C)C1=C(I)C=CC(Br)=C1,-2931.133076,5.4073,3768.1488,2108.649,0.177311,0.856,0.141735,0.105425,-0.24716,-0.03631,324.9865,1230.045,0.410519,-0.32907,0.02865,-0.24506,1.99869,-0.426839,97.674,66.8588,0.0254,-0.21462,1.99857,0.6925739459,-0.251648,-0.068301,0.0224,0.158111,26.32,45.2786,0.00492,-0.20856364066959132
CC(C)C1=C(I)C=CC=C1,-360.5225761719,6.2691595566,1966.1059896408,1351.1629195821,0.1858954844,2.0841739582,0.1398021522,0.1086327261,-0.2484348783,-0.0311694261,246.0904,1438.8223564126,0.4645599709,-0.3557689494,0.0290424133,-0.2378383538,1.99869,-0.4500850525,59.0566113739,63.832008225,0.0258773611,-0.2061833887,1.9985700347,0.6695254045,-0.2822365803,-0.0688829535,0.0237077784,0.1248528263,25.7108495094,46.6577733481,0.0047948438,1.1938720038545967
CC(C)C1=CC(C(C)C)=C(I)C=C1,-478.2917821094,8.3970775757,3498.9963124445,2075.2564884476,0.2750394893,2.6464520193,0.1354951264,0.1062016196,-0.2416967461,-0.0292935068,288.1708,1958.5891242754,0.4248900533,-0.341303309,0.0292191203,-0.2253125661,1.9986999163,-0.4477911705,64.9829072653,65.7132384352,0.025534095,-0.2117135003,1.9985699559,0.677167763,-0.290471452,-0.1261104408,0.0226411934,0.121695727,25.5305305892,47.0532408521,0.0047648534,-0.6594896011942457
CC(C)C1=CC(I)=CC(Br)=C1,-2931.138434176,5.5643829657,3784.4234557992,1572.4297717144,0.1771633792,2.7584061943,0.1476885687,0.1058801549,-0.2535687236,-0.0418084139,324.9865,1437.4135154289,0.5756507602,-0.3352972102,0.0305534819,-0.2468551478,1.99876,-0.4111582098,98.5660866209,64.7950638179,0.0279811028,-0.2107516049,1.99865,0.6268129686,-0.2692621633,0.0051396851,0.0236168278,0.159151061,30.2774767714,44.7886345846,0.0053,0.21264485939297595
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CC(C)NC(=O)CC1=CC=C(I)C=C1,-568.3288847637,4.3100119647,4539.5383948187,2032.0665861922,0.2459893492,3.3355695563,0.1386272868,0.1050592282,-0.243686515,-0.0335680586,303.1422,1983.3308616996,0.484307129,-0.3104568076,0.0308303361,-0.2621960474,1.998759985,-0.4003194581,96.0563385523,66.0027906725,0.0271097561,-0.2317776826,1.998649985,0.6261772007,-0.2750773052,-0.0948383466,0.0249679571,0.1429193684,29.0898736347,45.3388243243,0.0052699623,2.2938970971508446
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CC(C)OC1=CC=CC(I)=C1,-435.6764644918,13.2905050411,2908.8422819664,1650.8920387123,0.1910400047,2.9331384501,0.1338702636,0.1010212156,-0.2348914792,-0.032849048,262.0898,1567.1636830616,0.6415688058,-0.3273454835,0.0320814302,-0.2935734334,1.9988197801,-0.4104705047,95.79409524,65.1998190502,0.0274468177,-0.2087075552,1.9986599633,0.627349367,-0.2823083164,-0.3203932044,0.0177146331,0.1316341117,29.4014664724,45.2977733152,0.0051693287,2.5919852711941607
CC(C)S(=O)(=O)N[C@@H]1CCOC[C@H]1C1=CC=C(I)C=C1,-1234.4252076942,5.8910054295,7018.1926381336,2740.222726453,0.3515661633,3.2575320299,0.1397402181,0.1068651209,-0.246605339,-0.0328750973,409.2814,2042.0753274024,0.4752724695,-0.310241606,0.0309477593,-0.2627373672,1.9987500001,-0.3993955203,96.5843122539,66.1532187634,0.0272078879,-0.2326364148,1.99864,0.6633639512,-0.2775894377,-0.0778483243,0.0254205212,0.1411108287,29.4758914099,45.4588398041,0.0052598676,0.2305191964826313
CC(C)S(=O)(=O)N[C@H]1CCOC[C@@H]1C1=CC=C(I)C=C1,-1234.4243378153,6.2442156088,7044.581019192,3036.9274004195,0.3516956751,3.3352787743,0.1396103799,0.1069268979,-0.2465372778,-0.032683482,409.2814,2261.6645406488,0.4795610265,-0.3108003418,0.0308629628,-0.2624115271,1.9987462476,-0.4002649764,95.8447286567,66.3269495733,0.0271319563,-0.2324676042,1.9986362473,0.6562913711,-0.2794448607,-0.078170811,0.0254918268,0.1401353964,29.5305103879,45.4729259985,0.0052650225,0.6498958196598993
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CC(OC1=CC=C(I)C=C1)C(O)=O,-584.8330974073,10.7102404343,3884.648216632,1721.3654012002,0.1794062204,2.9609783076,0.1330817301,0.1014883817,-0.2345701118,-0.0315933484,292.0728,1676.3334780233,0.3289899097,-0.302656196,0.031546908,-0.2554538529,1.9987591557,-0.410781493,81.752533609,76.0445713266,0.0267900424,-0.25628584,1.99863,0.6251236069,-0.2597941036,-0.1690423,0.0232731876,0.1364721571,29.0220155166,45.8363814471,0.0052925327,0.7926437116416036
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CC1(C)OB(OC1(C)C)C1=C(I)C=CC=C1,-652.9535999987,5.5560275034,4507.8069453191,2182.839641993,0.2793084995,1.8416326276,0.1427974907,0.1070100026,-0.2498074934,-0.0357874881,329.9717,2130.6860727304,0.5929205077,-0.3570952724,0.0292325066,-0.226902496,1.99875,-0.4398965387,94.8792935099,57.5723887884,0.02636,-0.1751050265,1.99864,0.6689347188,-0.2780017999,-0.0311027904,0.0252774881,0.1252152366,27.2314269471,44.828727,0.00496,1.4053537694247906
CC1(C)OB(OC1(C)C)C1=CC(I)=CC=C1,-652.957235,7.8036996291,5468.443369572,2198.0496656934,0.279392,2.5900637741,0.14434,0.10705,-0.25139,-0.03729,329.9717,2251.3871712155,0.4728724759,-0.311615513,0.03111,-0.27151,1.99874,-0.393752513,90.6985014835,65.1919505563,0.02755,-0.23006,1.99864,0.6259045111,-0.2889624944,-0.0386864833,0.02648,0.1333125056,29.0322,45.4091501854,0.0052,1.6869005958505272
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CC1(C)OB(OC1(C)C)C1=CC=C(I)C=C1,-652.9571162504,9.1813502384,6037.9426124772,2282.7988119195,0.2793077496,2.6099853869,0.1446575,0.1073425,-0.252,-0.037315,329.9717,2133.2142659797,0.5761857305,-0.3194182544,0.03048,-0.2588950079,1.99876,-0.4005695087,99.8165759934,60.2189516689,0.02722,-0.2164825119,1.99866,0.6249213342,-0.3044467377,-0.0380972456,0.026362504,0.1398617615,29.1292744834,45.1522252782,0.005222504,0.8892890135453126
CC1=C(Br)C(F)=CC(I)=C1,-2951.80027,6.135,2992.5996,1290.747,0.110015,2.0879,0.14466,0.10514,-0.2498,-0.03952,314.9234,1086.945,0.567104,-0.321805,0.03117,-0.25475,1.99877,-0.408433,107.7978,66.4748,0.02762,-0.21939,1.99866,0.6255506608,-0.239574,-0.054107,0.02425,0.177019,30.1695,44.6862,0.00542,0.2048406787032615
CC1=C(Br)C=C(Cl)C(I)=C1,-3312.111999,7.1643,3464.7803,1521.42,0.108832,2.5563,0.1491,0.10214,-0.25124,-0.04696,331.378,1195.401,0.314738,-0.304229,0.03127,-0.26412,1.99856,-0.393914,83.6797,65.7527,0.02915,-0.25701,1.99848,0.654185022,-0.17296,-0.008234,0.02098,0.213534,28.4702,44.8581,0.00549,1.5053195401378205
CC1=C(Br)C=C(I)C(Br)=C1,-5423.240879,7.1973,4229.1341,1419.44,0.108719,2.273,0.152315,0.098965,-0.25128,-0.05335,375.829,1606.208,0.267895,-0.340677,0.03105,-0.26007,1.99853,-0.427839,78.0997,64.1681,0.02941,-0.25779,1.99845,0.6582756451,-0.167246,-0.01086,0.01856,0.218747,29.7957,43.8643,0.00561,-0.45497053319968694
CC1=C(Br)C=C(I)C=C1Br,-5423.241215,3.139,4098.0955,1540.779,0.108776,0.6489,0.15395,0.10157,-0.25552,-0.05238,375.829,1463.74,0.507134,-0.342286,0.03021,-0.24003,1.99874,-0.414326,102.3917,68.4617,0.02807,-0.22436,1.99862,0.6250786658,-0.23458,0.074334,0.02091,0.188359,30.9678,44.3892,0.00549,1.5218571232257223
CC1=C(Br)C=CC(I)=C1,-2852.630306,6.5827,2825.7454,1188.761,0.117327,0.6286,0.140975,0.105795,-0.24677,-0.03518,296.9329,1630.301,0.512439,-0.311741,0.03125,-0.25791,1.99875,-0.402007,99.1563,66.549,0.02756,-0.22703,1.99864,0.6264946507,-0.267337,-0.081097,0.02482,0.156551,29.2872,45.2828,0.00533,2.1880046781861138
CC1=C(Br)C=CC(I)=C1Cl,-3312.109632,6.44,3371.4575,1580.242,0.108942,1.3807,0.14945,0.10231,-0.25176,-0.04714,331.378,1759.815,0.307861,-0.301742,0.03123,-0.26428,1.99857,-0.390333,81.0564,63.6299,0.0293,-0.2557,1.99849,0.6574889868,-0.172757,0.007184,0.0213,0.211695,28.9241,44.4473,0.00544,1.0683753370019222
CC1=C(Br)C=CC=C1I,-2852.627955,4.0315,2499.696,1305.521,0.117425,1.2605,0.14735,0.10565,-0.253,-0.0417,296.9329,1238.571,0.463178,-0.357268,0.02857,-0.23732,1.99872,-0.437098,84.398,59.1436,0.02634,-0.20549,1.99861,0.6647262429,-0.253277,-0.002078,0.02193,0.158711,26.9291,45.2877,0.00504,2.6752130730327677
CC1=C(C(F)=CC=C1I)N(=O)=O,-585.520984,12.4889,2550.4483,1515.0325,0.124148,4.2496,0.174795,0.083895,-0.25869,-0.0909,281.0249,1379.35775,0.253429,-0.458559,0.02695,-0.1857,1.99861,-0.475398,88.2462,65.3688,0.02685,-0.23632,1.99861,0.6632315922,-0.187633,0.40136375,0.00418,0.19542,26.6699,45.2013,0.00526,2.4837696352883976
CC1=C(C(I)=CC=C1)N(=O)=O,-486.350968,9.0173,1997.2414,1010.308,0.131369,5.4872,0.17347,0.08774,-0.26121,-0.08573,263.0344,1115.862,0.413946,-0.397832,0.02836,-0.21566,1.99852,-0.412925,106.2426,73.4752,0.02823,-0.23692,1.99856,0.6685808685,-0.147568,0.389958,0.00485,0.228459,28.4461,44.8754,0.00568,1.2740700973217252
CC1=C(C(O)=O)C(N)=CC=C1I,-525.7365990538,4.8631107334,2663.6786662625,1584.2319649526,0.1621816495,2.2602898831,0.1316131529,0.0842773948,-0.2158905477,-0.0473357581,277.0612,1544.8431046895,0.0597650385,-0.4053307632,0.027185363,-0.1653031944,1.998611738,-0.4691157296,69.0004091098,76.5904868366,0.0255289779,-0.2587770698,1.9985601598,0.6621919364,-0.2578078097,0.1226033963,0.0089502125,0.1299821023,25.852585462,46.7915809954,0.004939895,0.6096807003311973
CC1=C(C)C(C)=C(I)C(C)=C1C,-439.038366,10.0357,2783.1939,1703.9785,0.244115,3.12835,0.129985,0.103905,-0.23389,-0.02608,274.144,1500.7515,0.4421805,-0.361478,0.02789,-0.18347,1.99868,-0.482529,55.1453,57.7566,0.02446,-0.18245,1.99854,0.6954059157,-0.3090855,-0.204469,0.02033,0.1055465,21.1838,47.9238,0.00453,-0.590070399106026
CC1=C(C)C(C)=C(I)C(I)=C1C,-410.580122,9.9834,3123.9825,1796.9535,0.2055,4.7736,0.149695,0.091835,-0.24153,-0.05786,386.0138,2318.0705,0.251113,-0.3294495,0.02888,-0.19569,1.99843,-0.389259,61.61805,55.81185,0.02854,-0.22933,1.99839,0.6965859031,-0.2126195,0.03064,0.0118,0.166021,26.6543,44.03615,0.00516,-1.3447472538210923
CC1=C(C)C(I)=C(C)C(C)=C1I,-410.5846673308,0.0018511642,2358.0209357238,1804.0861337167,0.2054244796,3.1988e-05,0.1376634185,0.1034094812,-0.2410728997,-0.0342539373,386.0138,1836.2064812573,0.4783517091,-0.410859529,0.0271528419,-0.1600564451,1.9985928997,-0.4750861786,63.0394278363,54.93071854,0.0251652041,-0.1833833966,1.99853,0.6951479779,-0.2882717904,0.0681072415,0.0141503242,0.1380988295,22.1059648997,47.2209170369,0.0046671003,-1.2653258605919342
CC1=C(C)C(I)=C(C)C=C1,-360.531422,7.5243,1991.3845,1450.941,0.184885,2.123,0.1349,0.10804,-0.24294,-0.02686,246.0904,1481.813,0.428079,-0.364006,0.02784,-0.21138,1.99868,-0.473191,58.7356,56.616,0.02473,-0.18897,1.99855,0.6968219006,-0.28416,-0.147755,0.02213,0.120192,20.6898,47.8781,0.0047,-0.5231797063515389
CC1=C(C)C(I)=C(C=C1)C(O)=O,-509.6854115327,4.7799913859,2598.6309697561,1427.0069371556,0.17332908,4.0699301546,0.1490674,0.1034082711,-0.2524756711,-0.045659129,276.0734,1429.78809088,0.5047521109,-0.4410619664,0.025322637,-0.2214104042,1.9985891174,-0.4479623438,89.4370285162,60.0010427819,0.0256985668,-0.1771299544,1.9985799017,0.6998332509,-0.2053507361,0.2992093177,0.0100642658,0.1734222793,23.4809453315,46.0461318717,0.0050553365,-1.360403175976097
CC1=C(C)C(I)=CC=C1,-321.272353,7.0987,1693.46745,1186.7665,0.155449,2.4645,0.137895,0.108615,-0.24651,-0.02928,232.0636,1081.6105,0.479501,-0.33784,0.02916,-0.22952,1.99872,-0.434218,73.5219,60.4633,0.02594,-0.20335,1.9986,0.6640969163,-0.287866,-0.098882,0.024035,0.121892,25.2418,46.5416,0.0049,0.6081768369741744
CC1=C(C)C=C(C(I)=C1)N(=O)=O,-525.613232,11.28045,2681.761175,1387.7175,0.160731,6.8321,0.172495,0.083805,-0.2563,-0.08869,277.0612,1588.2545,0.4734,-0.4533995,0.02614,-0.26512,1.99851,-0.420746,108.0146,73.24025,0.02751,-0.23269,1.99856,0.663310258,-0.1429595,0.56149125,0.00315,0.232431,29.11375,44.02355,0.00556,1.4220547106858137
CC1=C(C)C=C(C=O)C(I)=C1,-434.4991573867,1.9047813585,2466.132027266,1485.3624277003,0.166758915,5.1985562884,0.1607026507,0.0906301575,-0.2513328082,-0.0700724931,260.074,1360.8961473149,0.6318157406,-0.4695430349,0.025368081,-0.2284305612,1.9985586607,-0.4388429579,101.6525325973,60.9071213827,0.0263634834,-0.1842527347,1.9985993303,0.6571546678,-0.2457072856,0.2040980009,0.0050312493,0.1715448953,25.776532382,46.5736581057,0.0050287957,0.2666009875628652
CC1=C(C)C=C(I)C(Br)=C1,-2891.886687,9.6403,2867.6973,1721.748,0.146722,4.4834,0.14501,0.10001,-0.24502,-0.045,310.9597,1546.06,0.285753,-0.333097,0.03102,-0.24638,1.99853,-0.428396,69.934,65.7036,0.02895,-0.25645,1.99845,0.6576463184,-0.195624,-0.053142,0.01946,0.18808,28.8291,44.6709,0.00546,1.3974525541954468
CC1=C(C)C=C(I)C=C1,-321.274242,9.3325,1920.4779,1592.111,0.155356,3.1425,0.135425,0.105595,-0.24102,-0.02983,232.0636,1404.804,0.497689,-0.307747,0.03127,-0.24337,1.99876,-0.405185,85.3557,69.4731,0.02709,-0.22643,1.99863,0.6258653241,-0.295769,-0.133725,0.02444,0.123455,28.7009,45.8912,0.00517,1.821661669647062
CC1=C(C=C(Br)C=C1I)C(O)=O,-3041.0434397544,3.2169225023,3922.2793182974,1650.5143293899,0.1353028307,1.6969943161,0.1579919517,0.0988577504,-0.2568497021,-0.0591342013,340.9427,1521.6187759887,0.3982752156,-0.4413136798,0.027103808,-0.2039645594,1.998626228,-0.455625406,88.1094415637,57.4328529593,0.0269110565,-0.2094971289,1.9986130622,0.6651906121,-0.2274949743,0.2869909479,0.0078473057,0.1830837802,26.971553862,45.1118907076,0.0051239584,1.6508388931758586
CC1=C(C=C(C=C1I)N(=O)=O)C(O)=O,-674.7753559431,14.8131327948,3559.2109244689,1880.1673741418,0.1492278279,4.5518866874,0.1837422029,0.0834618002,-0.2672040031,-0.1002804027,307.0442,1654.0476996673,0.2628800943,-0.4892492586,0.0260905206,-0.1978527936,1.9985899917,-0.4795149626,93.786468498,56.5636797233,0.0275002186,-0.2223661617,1.9986221721,0.663659086,-0.1934116473,0.6275408957,0.0025795706,0.208069935,26.9253393266,44.550485934,0.0051957147,1.435032892093823
CC1=C(C=C(Cl)C=C1I)C(O)=O,-929.9144249393,3.749103946,3176.0701575695,1341.4734397741,0.1354647698,2.0252142121,0.1583320533,0.0997069214,-0.2580389747,-0.058625132,296.4917,1561.0592642124,0.403203356,-0.4353799252,0.0270742202,-0.2023178305,1.9986355074,-0.4527795546,89.0191345879,57.7223701963,0.0268351048,-0.2089897599,1.9986199932,0.6637465718,-0.2254503308,0.3025381616,0.0085838057,0.1822502648,26.9110131306,45.1187104042,0.0051137528,1.7317803455688583
CC1=C(C=C(I)C(Br)=C1)C(O)=O,-3041.0450609267,6.0254193504,3845.712931481,1465.3183076578,0.1352114768,2.3330843176,0.1598617943,0.0965208971,-0.2563826914,-0.0633408972,340.9427,1647.9352691016,0.1634216441,-0.3577029543,0.0310977605,-0.2756209858,1.9985059612,-0.4419592518,75.7498840497,64.1706921762,0.0297197373,-0.2676898862,1.9984359636,0.6561940752,-0.1689662031,0.0750712769,0.0222321932,0.2160242235,29.2368453327,44.0332593706,0.0055800082,2.2137510525332913
CC1=C(C=C(I)C(Cl)=C1)C(O)=O,-929.916387927,4.2752412723,3193.6371311008,1346.6070635244,0.1353435681,2.5148541586,0.159569289,0.0971870518,-0.2567563408,-0.0623822371,296.4917,1610.5351226964,0.1794976858,-0.4112913304,0.0287997352,-0.2336285088,1.998455524,-0.4141047064,78.1095259816,67.5961100908,0.029340677,-0.270232186,1.9984655028,0.6561044165,-0.1632016256,0.4974106383,0.0035856608,0.2141493682,28.409470614,44.7898745178,0.0055045078,1.90551889494697
CC1=C(C=C(I)C(N)=C1)C#N,-429.490489,11.275,2447.8059,1334.653,0.144647,7.161,0.132555,0.094355,-0.22691,-0.0382,258.0612,1551.922,0.044219,-0.348045,0.03129,-0.2907,1.99877,-0.481187,60.8418,86.5307,0.02592,-0.29092,1.99861,0.6526117055,-0.218948,-0.266882,0.01799,0.176495,25.1404,47.5795,0.00539,-0.051938821126937706
CC1=C(C=C(I)C=C1)C#N,-374.180977,9.3101,2179.0796,1244.944,0.126319,4.9284,0.15756,0.09853,-0.25609,-0.05903,243.0466,1556.18,0.373388,-0.421661,0.02741,-0.2115,1.99861,-0.42173,103.9481,68.1872,0.02787,-0.24475,1.99864,0.6258653241,-0.230315,0.475723,0.00329,0.17757,29.6644,44.7681,0.00544,2.148812863698194
CC1=C(C=C(I)C=C1)C(=O)C1=CC=C(S1)C1=CC=C(F)C=C1,-1276.7410962627,10.0769855478,11850.5406334325,2565.2049929577,0.2686432531,4.2829929671,0.1582059955,0.0755146559,-0.2337206515,-0.0826913396,422.2551,2545.4506889775,0.4130664215,-0.4161195016,0.0276096285,-0.2300780017,1.99862,-0.4183675231,93.5766269804,69.0705044142,0.0278957851,-0.2349918173,1.99862,0.6317470056,-0.2672895241,0.1356753213,0.0053873188,0.1526772479,29.2225916674,45.2213579454,0.0053211548,3.31148172426569
CC1=C(C=C(I)C=C1)C(O)=O,-470.4335109444,6.2663870656,2508.2797708249,1600.4577235336,0.1439562993,1.7462427126,0.1540549165,0.0972868612,-0.2513417777,-0.0567680554,262.0466,1491.8002258776,0.3876414664,-0.4141199671,0.0276175076,-0.1940991688,1.9986073182,-0.422574167,93.4115245143,68.3181787632,0.0277120752,-0.240559142,1.9986272435,0.6253243878,-0.2586116108,0.436506596,0.0033587161,0.1557581752,29.2390735839,45.1995063381,0.0053428071,1.35272260618363
CC1=C(C=C(I)C=C1Cl)C(O)=O,-929.9152321718,4.2303061601,3193.5053507257,1385.4192837594,0.1354812571,1.7022472113,0.1574950967,0.0981854323,-0.255680529,-0.0593096644,296.4917,1509.754647902,0.4312117103,-0.413279446,0.0284021556,-0.2131868345,1.9986201431,-0.4228518291,101.6992883866,68.2631177356,0.0282201525,-0.2329552636,1.998620022,0.6238097219,-0.2336227389,0.3746366724,0.0065182965,0.1839683696,30.2364507879,44.5806863401,0.005463104,3.854913407027818
CC1=C(C=C(N)C(I)=C1)C(F)(F)F,-674.118793,7.9228,3268.6696,1467.088,0.152908,2.4994,0.127525,0.093935,-0.22146,-0.03359,301.0497,1779.234,0.313404,-0.322206,0.03129,-0.2778,1.99877,-0.452138,66.2316,78.3339,0.02577,-0.25918,1.99862,0.6532410321,-0.248618,-0.314883,0.01862,0.161168,24.7514,47.5871,0.00531,0.12227798023467168
CC1=C(C=CC(I)=C1)C#N,-374.181872,0.9541,2230.2626,1500.237,0.126353,3.6149,0.158905,0.099865,-0.25877,-0.05904,243.0466,1308.717,0.638885,-0.313994,0.03056,-0.26475,1.99876,-0.391057,114.1658,57.6548,0.0279,-0.20779,1.99867,0.6255506608,-0.273426,0.020449,0.02699,0.180794,29.1754,44.3756,0.00538,2.132096880565898
CC1=C(C=CC(I)=C1)C1=C(C)C=C(I)C=C1,-562.864648,0.6874,4336.3708,2312.2775,0.232304,0.707,0.13997,0.10752,-0.24749,-0.03245,434.0578,2028.3135,0.550449,-0.349605,0.02932,-0.234845,1.9987,-0.394916,92.5417,66.4144,0.02728,-0.22061,1.99864,0.625471995,-0.300566,0.033496,0.017215,0.13581,29.4106,45.4596,0.0052,0.7949549882625064
CC1=C(C=CC(I)=C1)N(=O)=O,-486.358531,4.8289,2566.3192,1377.599,0.131402,3.3168,0.17807,0.08605,-0.26412,-0.09202,263.0344,1563.3425,0.679171,-0.410342,0.02753,-0.23208,1.99864,-0.393552,119.4126,55.5421,0.02811,-0.20601,1.99866,0.6261799874,-0.267846,0.259321,0.00543,0.192298,28.8603,44.2302,0.00542,2.7765758147428663
CC1=C(C=CC=C1I)C#N,-374.181012,9.7525,1973.2346,1039.858,0.126419,4.3947,0.15841,0.10174,-0.26015,-0.05667,243.0466,1468.035,0.363146,-0.464724,0.02607,-0.20572,1.99858,-0.458532,93.0246,59.7751,0.02694,-0.22178,1.99859,0.6634675897,-0.222471,0.46452,0.00333,0.178707,26.2493,45.407,0.00519,-0.1435062075147835
CC1=C(CO)C=C(I)C(Cl)=C1,-855.907006241,8.9496688189,2870.0140764076,1998.7858781058,0.1529737651,3.712115231,0.1446711166,0.1026951688,-0.2473662854,-0.0419759479,282.5081,1342.1594401737,0.2828270326,-0.3057105329,0.0313038597,-0.2596057555,1.99856,-0.4039767705,73.0260539676,68.7552475903,0.028685787,-0.2601360825,1.99847,0.6541477527,-0.1905648178,-0.052199382,0.0213182389,0.1894343757,28.0437394179,45.3094128375,0.005404561,0.5815817604259026
CC1=C(Cl)C(=CC=C1I)C#N,-833.661036,9.0249,2663.8448,1150.207,0.118023,5.401,0.16541,0.09841,-0.26382,-0.067,277.4917,1469.709,0.564772,-0.481548,0.02617,-0.30652,1.99862,-0.423619,105.3876,51.1692,0.02691,-0.19519,1.99863,0.6638609188,-0.240799,0.338404,0.0055,0.206652,26.7881,44.3115,0.00522,0.5781309192977921
CC1=C(Cl)C=C(I)C(O)=C1I,-827.465084,3.0264,2578.6453,1608.094,0.114227,2.8092,0.151925,0.089155,-0.24108,-0.06277,394.3779,1688.499,0.301084,-0.406116,0.02996,-0.26011,1.9987,-0.478474,74.6677,82.3405,0.02715,-0.28065,1.99859,0.6494650724,-0.192052,0.076858,0.01135,0.203284,28.2695,45.6571,0.00571,1.4323383476226161
CC1=C(Cl)C=C(I)C=C1,-741.500758,6.7242,2166.4537,1247.241,0.117526,2.4473,0.144145,0.105535,-0.24968,-0.03861,252.4819,1231.6505,0.47693,-0.319009,0.03066,-0.2577,1.99876,-0.40535,97.108,68.4663,0.02735,-0.23034,1.99864,0.6274386407,-0.255067,-0.044482,0.02411,0.158438,29.638,45.0899,0.00536,2.3041858745662225
CC1=C(Cl)C=C(I)C=C1Cl,-1200.982928,4.1023,2805.3709,1873.923,0.109076,0.6113,0.151595,0.104255,-0.25585,-0.04734,286.927,1214.58,0.504989,-0.330891,0.03043,-0.25323,1.99875,-0.408399,105.2943,68.4689,0.02788,-0.22357,1.99864,0.6249213342,-0.226538,0.035221,0.02302,0.186915,30.7019,44.4355,0.00547,2.272087364228316
CC1=C(Cl)C=CC=C1I,-741.498869,4.1903,1977.8712,1387.85,0.117623,1.2493,0.14645,0.10742,-0.25387,-0.03903,252.4819,1482.477,0.459379,-0.349369,0.0287,-0.24249,1.99872,-0.432999,85.1812,59.5383,0.02631,-0.20639,1.99861,0.664254248,-0.245547,-0.012203,0.02324,0.158458,26.5589,45.4704,0.00505,-1.1832286658646598
CC1=C(F)C(I)=CC=C1Br,-2951.801338,6.7587,3027.6692,1867.548,0.110238,1.0986,0.144465,0.105265,-0.24973,-0.0392,314.9234,1290.306,0.305846,-0.418636,0.03147,-0.3297,1.99867,-0.518706,85.35,79.5669,0.02738,-0.31286,1.99857,0.6445877911,-0.176787,-0.03413,0.02434,0.202905,26.6296,46.4772,0.00601,2.549474389088472
CC1=C(F)C=C(C=C1I)C(=O)NC1CC1,-666.2830846284,5.5841844472,4954.3264559178,1892.0254643234,0.2149543555,4.4353588675,0.1511813315,0.104870097,-0.2560514285,-0.0463112346,319.1169,2004.8392461433,0.4671117576,-0.4509515614,0.0270339408,-0.209169961,1.9986394203,-0.4606849096,90.242318757,59.9297910251,0.0269396638,-0.2054644315,1.9986199694,0.6622613154,-0.2352205738,0.139786247,0.0084830776,0.1724828298,26.4048093604,45.5942134665,0.0051832321,1.7560077085182928
CC1=C(F)C=C(F)C(I)=C1,-480.359085,7.3935,2029.2,1280.931,0.111382,2.3658,0.14181,0.10455,-0.24636,-0.03726,254.0178,1310.72,0.197312,-0.417595,0.03171,-0.33428,1.99869,-0.528172,75.4766,86.7925,0.02695,-0.329,1.99857,0.6428571429,-0.15781,-0.077198,0.02371,0.192265,26.3146,46.8404,0.00603,0.04977524519256871
CC1=C(F)C=C(F)C=C1I,-480.35925,4.6011,1955.9075,1082.871,0.111313,0.6695,0.147335,0.108495,-0.25583,-0.03884,254.0178,1346.272,0.539261,-0.355347,0.02912,-0.2462,1.99875,-0.445389,99.2917,60.1126,0.02615,-0.20109,1.99864,0.6604782882,-0.205641,-0.043951,0.02358,0.178139,26.6575,45.3944,0.00526,1.2832299057651457
CC1=C(F)C=CC=C1I,-381.188352,5.2731,1612.9033,1338.254,0.118735,1.1553,0.14308,0.10909,-0.25217,-0.03399,236.0273,1134.607,0.491225,-0.353011,0.02909,-0.24845,1.99873,-0.440697,87.1599,60.4459,0.02609,-0.20742,1.99862,0.6604782882,-0.242885,-0.045672,0.02467,0.152435,25.7841,46.0318,0.00513,1.0687565761098343
CC1=C(I)C(=CC(Br)=C1)C(O)=O,-3041.0412188419,4.7306479076,3883.9023282583,1545.0796207486,0.1351188976,2.2872585178,0.1543880562,0.097975287,-0.2523633431,-0.0564127692,340.9427,1464.7533448992,0.4132896015,-0.4645183572,0.0246414558,-0.2177188425,1.9985207763,-0.4415165294,101.562796905,61.7296996399,0.026027059,-0.196058935,1.9985599482,0.698540275,-0.1827441878,0.4417148103,0.0044191577,0.2072534911,23.972307707,45.7363397975,0.0052838798,0.0008421624029942842
CC1=C(I)C(=CC=C1)N(=O)=O,-486.351704,9.3614,2034.9324,1399.4115,0.131297,5.9229,0.175095,0.086755,-0.26185,-0.08834,263.0344,1462.51475,0.37558525,-0.472268,0.02563,-0.26646,1.99847,-0.444647,99.0607,68.2474,0.02673,-0.22738,1.99851,0.6976085588,-0.125363,0.458534875,0.00411,0.234818,24.2426,45.6201,0.00546,1.1775937505855794
CC1=C(I)C(F)=C(C=C1)C#N,-473.351504,10.4943,2219.9923,1512.215,0.119248,6.9782,0.161625,0.101565,-0.26319,-0.06006,261.0371,1449.206,0.137922,-0.576235,0.0265,-0.31075,1.99851,-0.56096,79.8642,75.0053,0.02689,-0.30993,1.99852,0.6803020768,-0.134978,0.496429,0.00392,0.228914,22.6562,47.1252,0.00581,0.41032152663319366
CC1=C(I)C(F)=C(C=C1)C(O)=O,-569.6055452268,7.9985131272,2655.4277108814,1566.2770436702,0.1367381557,3.8638303014,0.157829733,0.0999479569,-0.2577776899,-0.0578817761,280.0371,1540.67935209,0.1422286686,-0.5676165392,0.0266193768,-0.285677676,1.9985281201,-0.5647795649,71.1720234788,74.2167621837,0.0265916579,-0.3065514538,1.9985346476,0.6803955392,-0.1568870273,0.4682873476,0.0038740634,0.207008955,22.2669786526,47.530924008,0.0057322698,0.3324181523377503
CC1=C(I)C(F)=CC=C1,-381.18736,6.9202,1513.8915,1286.716,0.118687,3.0795,0.142265,0.108965,-0.25123,-0.0333,236.0273,1257.4725,0.22269,-0.444737,0.0295,-0.32136,1.99863,-0.550518,68.2562,76.6872,0.02579,-0.30515,1.99852,0.6803020768,-0.179973,-0.035576,0.02455,0.180422,21.7929,48.0961,0.00576,-0.5710040106996582
CC1=C(I)C(O)=CC=C1,-357.1803974254,8.6345599503,1530.6107429509,1504.7310733453,0.1315138315,2.4182855743,0.1331418146,0.1022819405,-0.2354237551,-0.0308598741,234.0362,1270.7317044974,0.2151003006,-0.393176284,0.0300275299,-0.3067640162,1.9986955593,-0.5179258604,47.7804767681,77.4457799637,0.024816478,-0.2873421579,1.99855,0.6836241631,-0.2346449725,-0.2227703729,0.0197366642,0.1579524408,20.0687015657,49.3353938257,0.0051676631,-1.8491260082042789
CC1=C(I)C=C(Br)C=C1,-2852.629426,6.0422,2754.6787,1703.9585,0.11736,2.5562,0.14558,0.10522,-0.2508,-0.04036,296.9329,1414.2855,0.456592,-0.347467,0.02915,-0.23975,1.99871,-0.437136,86.7567,61.135,0.02648,-0.20812,1.99859,0.6617369415,-0.251544,-0.066687,0.02109,0.162069,26.3594,45.7717,0.00516,1.3484402196767378
CC1=C(I)C=C(C(O)=O)C(F)=C1,-569.6065803047,8.4504846469,2801.6621630118,1594.2286404683,0.136599532,3.4336753401,0.1561888806,0.0974494588,-0.2536383394,-0.0587394218,280.0371,1573.1962730897,0.2363737797,-0.4505006286,0.0261773687,-0.189558949,1.9985635947,-0.4564267465,81.3586149637,68.2773024872,0.0266844746,-0.2398941789,1.9985711519,0.6604069958,-0.2150480544,0.4651244341,0.0032889786,0.1739359355,26.0524184806,46.0011204937,0.0052334558,1.9354546114596651
CC1=C(I)C=C(C=C1)C#N,-374.181445,6.0937,2095.8334,942.237,0.126393,5.7779,0.157935,0.102095,-0.26003,-0.05584,243.0466,1727.435,0.342758,-0.363925,0.02933,-0.27525,1.99869,-0.447493,94.6026,61.1072,0.02701,-0.22251,1.99859,0.6617369415,-0.224503,0.029311,0.02572,0.180126,26.1005,45.5321,0.00521,2.0084040777982146
CC1=C(I)C=C(C=C1)C(=O)NC1CC1,-567.1107659748,4.8632936587,4590.3606276062,1920.9744405926,0.2222892159,4.6550059692,0.1468802884,0.1053482014,-0.2522284898,-0.041532087,301.1264,1945.9338261473,0.4108734175,-0.4195033121,0.0274312729,-0.2168544101,1.9986270759,-0.4490922541,81.881920402,61.3597438725,0.0266594093,-0.2129036909,1.9985854328,0.6627436844,-0.2655869032,0.078662378,0.0120882754,0.1499460413,25.7631056937,46.128753033,0.0050754328,1.9428751940347482
CC1=C(I)C=C(C=C1)C(F)(F)F,-618.8151642503,4.9389,2879.5099581459,1516.3310986344,0.1344137497,3.5662,0.1459562513,0.1109237487,-0.25688,-0.0350325026,286.0351,1406.8905344658,0.3946817622,-0.358989993,0.02942,-0.2615499894,1.9987,-0.4468182421,88.1574471125,61.2034489934,0.02675,-0.2144324921,1.99859,0.6622089364,-0.2392272585,-0.0008295061,0.02591,0.163831241,25.9981754636,45.8329997881,0.00515,1.4142029620828906
CC1=C(I)C=C(C=C1)S(N)(=O)=O,-885.66659,8.0124001589,3258.3224872844,1371.2896862958,0.158001,6.9774259914,0.15152,0.10808,-0.2596,-0.04344,297.1102,1437.3296606552,0.3884745389,-0.3542874897,0.02951,-0.2677699841,1.99869,-0.4363174881,90.7172953906,60.8167977748,0.02716,-0.2162599841,1.99859,0.6615402144,-0.2391125215,0.0313084722,0.0256449921,0.1750869777,26.3097007947,45.5552496026,0.0052,0.8941269930459448
CC1=C(I)C=C(C=C1F)C(O)=O,-569.6099328704,6.8297385293,2824.1079308453,1482.9173003733,0.1365535021,1.8956730734,0.1593769255,0.0993825884,-0.2587595139,-0.0599943371,280.0371,1779.2419918087,0.4195350004,-0.4706986124,0.0265315555,-0.2109448087,1.9986200016,-0.4611279071,91.8509502224,59.687536732,0.0267911925,-0.2129030171,1.99862,0.6611904849,-0.2207902389,0.4388836095,0.0035757143,0.1802224877,26.3863419206,45.4503309662,0.0052249276,2.4219885704618407
CC1=C(I)C=C(CBr)C=C1,-2891.88826,6.1184,3445.4833,1680.309,0.147504,2.956,0.145985,0.105095,-0.25108,-0.04089,310.9597,1837.838,0.422459,-0.345126,0.02953,-0.2446,1.9987,-0.438093,82.2271,61.6814,0.02653,-0.21062,1.99859,0.6630742605,-0.264566,-0.054363,0.02442,0.146699,25.8235,46.1999,0.00506,-0.06796770704295763
CC1=C(I)C=C(CO)C=C1,-396.4241105284,7.3770772216,2253.830115892,1225.0281841889,0.1613832706,2.9016175588,0.1373987873,0.1078639889,-0.2452627762,-0.0295347984,248.063,1431.7261089181,0.4819185983,-0.3381712093,0.0297828494,-0.2333415603,1.99871,-0.4395385271,76.3711091091,61.969399046,0.02618545,-0.2040645187,1.99859,0.661537697,-0.2861826616,-0.1310292286,0.0234375349,0.1275444674,25.434882888,46.5717722488,0.0049741655,0.16911791136167964
CC1=C(I)C=C(Cl)C(=C1)N(=O)=O,-945.836168,8.4716,3122.989875,1564.525375,0.122921,4.97275,0.18141,0.08514,-0.26655,-0.09627,297.4795,1440.80025,0.58076,-0.437867125,0.0267,-0.21614,1.99859,-0.425263,109.9904,52.7509125,0.02718,-0.19842,1.9986,0.6622089364,-0.233068,0.318193875,0.00526,0.216385,26.1629,44.6806,0.00536,1.260038538076047
CC1=C(I)C=C(Cl)C=C1,-741.500654,6.0148,2115.857,1558.469,0.117558,2.5449,0.145035,0.106965,-0.252,-0.03807,252.4819,1331.192,0.459097,-0.341374,0.0292,-0.24345,1.99872,-0.4342,87.8371,61.4084,0.0264,-0.20791,1.9986,0.6617369415,-0.247822,-0.065488,0.02255,0.161262,26.2357,45.8068,0.00515,2.096408603273782
CC1=C(I)C=C(Cl)C=C1N,-796.803062,14.9645,2431.8032,1420.464,0.136013,4.36745,0.1306,0.09276,-0.22336,-0.03784,267.4965,1436.4235,0.663428,-0.38508,0.03012,-0.30748,1.99877,-0.461396,71.6042,62.0903,0.02607,-0.18676,1.99861,0.6601636249,-0.259392,-0.363347,0.01465,0.143644,27.1684,45.9199,0.00492,1.8523976417594454
CC1=C(I)C=C(Cl)C=C1N(=O)=O,-945.83755,13.4049,3103.1656291667,1598.144125,0.122951,3.0488875,0.18003,0.08485,-0.26488,-0.09518,297.4795,1557.30575,0.385274,-0.4578472917,0.02709,-0.17574,1.99862,-0.4682394167,96.9113125,57.0520583333,0.02725,-0.21049,1.99863,0.6634675897,-0.1927844167,0.473176125,0.00377,0.209816,27.5104,44.4788,0.00523,2.2004936405180104
CC1=C(I)C=C(F)C(Br)=C1,-2951.79918,5.8093,3098.0172,1301.6235,0.11002,2.3593,0.1436,0.10548,-0.24908,-0.03812,314.9234,1370.1295,0.470891,-0.339538,0.02975,-0.24456,1.99872,-0.439033,95.2224,62.2674,0.02634,-0.21427,1.99861,0.6603209566,-0.232198,-0.083815,0.0227,0.179125,26.6227,45.5979,0.00526,1.964363193138628
CC1=C(I)C=C(N)C=C1,-337.318077,14.8037,1719.3316,1324.7185,0.144284,3.2536,0.120735,0.092365,-0.2131,-0.02837,233.0514,1428.91,0.632682,-0.356736,0.03069,-0.29918,1.99875,-0.445638,75.9597,61.5852,0.02605,-0.19038,1.9986,0.6621302706,-0.290009,-0.411469,0.01654,0.116342,25.5418,46.7611,0.00491,0.019661827648806307
CC1=C(I)C=C(NC(=O)C2=CC=NC(Cl)=C2)C=C1,-1156.8722691832,22.3967254061,9138.6067416338,2038.3054614421,0.222250807,4.9341719108,0.1547672913,0.0834222418,-0.2381895331,-0.0713450495,372.5923,2193.9343662526,0.5082226274,-0.4399723781,0.0285184078,-0.1999463789,1.9986177378,-0.456289422,84.2199200454,61.6380017735,0.0265692969,-0.2021631781,1.9986028789,0.6616871064,-0.2645311019,0.2537064752,0.0048298099,0.1473295249,26.1412200427,46.0944465171,0.0050564805,2.18223196891947
CC1=C(I)C=C(O)C=C1,-357.1792852035,11.8250565886,1698.941196258,1250.7860602319,0.1315595085,2.1582576645,0.1317112709,0.1007511024,-0.2324623733,-0.0309601685,234.0362,1233.6394616535,0.572524443,-0.3409868167,0.0307630505,-0.2769157825,1.99876,-0.441871524,82.5821158274,61.8184698537,0.0261227114,-0.1970042381,1.9986049152,0.662128937,-0.2688615607,-0.3374454343,0.0174591524,0.1333475388,25.8257406172,46.3481661245,0.00501,0.7794737705917967
CC1=C(I)C=CC(=C1)C(=O)OC(C)(C)C,-627.4535977874,8.5982318595,5383.9795809717,2018.5686856123,0.2617845082,2.5320658982,0.1537604927,0.1009654106,-0.2547259033,-0.0527950821,318.1538,2203.2722903622,0.5316902302,-0.4654556805,0.0251026187,-0.2711506927,1.99859,-0.4294267784,92.0166178563,54.8885984473,0.02621,-0.2015993431,1.9986,0.6618168992,-0.2833410457,0.0925850532,0.0061152284,0.1585098668,25.4727072259,45.9316543745,0.00512,1.9882467840682203
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CC1=CC(=CC=C1)N(C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=C(I)C=C1,-1029.6607554435,17.3563254753,15963.5040291438,3175.0501856816,0.4014778287,2.7794458542,0.1161383629,0.0767370377,-0.1928754006,-0.0394013251,461.3442,3227.3078180441,0.4670223601,-0.432646168,0.0262034625,-0.2853743285,1.99862,-0.4011122016,91.2853891548,67.0659498392,0.0269742396,-0.2340259121,1.99864,0.6241206296,-0.3188837006,0.0831400384,0.0053157604,0.1378086814,28.9657858352,45.5563848373,0.00526,1.9396240097097373
CC1=CC(=CC=C1I)C#N,-374.181572,0.9279,2181.4966,1439.717,0.126441,4.3022,0.15875,0.10045,-0.2592,-0.0583,243.0466,1695.6665,0.520682,-0.341468,0.02899,-0.2564,1.99871,-0.42673,102.18,53.7108,0.0266,-0.20373,1.99861,0.6618942731,-0.258348,0.01236,0.02607,0.182708,25.4802,45.3577,0.00522,0.27953686107046827
CC1=CC(=CC=C1I)C(O)=O,-470.4377516652,8.9250475147,2659.3890104658,1398.4004711217,0.1439020608,1.6805548131,0.1568192334,0.1000043914,-0.2568236247,-0.056814842,262.0466,1572.3188941376,0.5364627815,-0.4795854427,0.0251213782,-0.2823081373,1.9985548094,-0.4296332273,95.8150156011,53.689680998,0.0263052383,-0.2003836723,1.9986099968,0.6613278355,-0.2723716355,0.4551718307,0.0043644751,0.1651990522,25.2320203679,45.7647528677,0.0051500095,1.5524736984662533
CC1=CC(=CC=C1I)C1=CC(C)=C(I)C=C1,-562.8680165358,0.9374550977,5097.5245879824,2457.0968456223,0.2326224213,0.7588849713,0.1378626073,0.0956475358,-0.233510143,-0.0422150715,434.0578,2269.2408973899,0.4444623317,-0.3815500587,0.0280979974,-0.2109109619,1.9986349285,-0.4373418778,80.5952093618,61.9795521456,0.02591,-0.216349857,1.99858,0.6595320478,-0.3066388544,0.020150282,0.0158987777,0.1417734499,25.4512613791,46.497646424,0.00508,1.4844851375698076
CC1=CC(Br)=C(C)C=C1I,-2891.890695,6.6799,3172.4899,1333.617,0.146766,0.1071,0.13855,0.1058,-0.24435,-0.03275,310.9597,1743.961,0.455368,-0.333569,0.02993,-0.23609,1.9987,-0.43758,84.0204,63.2282,0.02642,-0.2128,1.99858,0.6607929515,-0.268818,-0.118019,0.02331,0.154039,25.7966,46.4067,0.00512,1.4067595906980843
CC1=CC(Br)=C(I)C(Br)=C1,-5423.236312,7.148,3746.0969,1860.541,0.108549,3.9101,0.158065,0.097265,-0.25533,-0.0608,375.829,2050.392,0.04909,-0.36046,0.03054,-0.26041,1.99833,-0.443974,54.6781,61.418,0.03063,-0.2919,1.99829,0.6864380113,-0.103338,0.137737,0.01832,0.249438,28.1102,43.0932,0.00571,-1.3031645930696372
CC1=CC(Br)=C(I)C=C1,-2852.626545,8.1679,2342.4727,1423.387,0.117237,3.8526,0.14752,0.10159,-0.24911,-0.04593,296.9329,1388.67,0.239683,-0.332875,0.03055,-0.25446,1.99852,-0.424981,72.3034,65.456,0.02874,-0.26603,1.99845,0.6555223411,-0.184947,0.003456,0.02084,0.191827,28.7381,44.5267,0.0055,0.18090498107564845
CC1=CC(Br)=C(I)C=C1Cl,-3312.11164,7.1021,3317.4681,1474.066,0.108876,2.2672,0.152155,0.099985,-0.25214,-0.05217,331.378,1545.971,0.272538,-0.335701,0.03098,-0.25948,1.99854,-0.424245,79.2095,64.1591,0.02933,-0.2573,1.99846,0.6570169918,-0.165629,-0.007451,0.01912,0.217992,29.7045,43.8787,0.00559,0.5835457598020544
CC1=CC(Br)=CC(C)=C1I,-2891.889646,5.5937,3234.2455,1461.6215,0.146801,0.7588,0.13832,0.10712,-0.24544,-0.0312,310.9597,1665.569,0.352823,-0.359857,0.02818,-0.22837,1.99866,-0.470108,72.5601,58.9527,0.02506,-0.20916,1.99853,0.6928886092,-0.254198,-0.107479,0.02286,0.157203,21.2255,47.5441,0.00497,0.10160198947278766
CC1=CC(Br)=CC(F)=C1I,-2951.800568,6.1755,3144.4048,1444.9695,0.110068,2.0466,0.143865,0.106255,-0.25012,-0.03761,314.9234,1393.971,0.191249,-0.4457,0.02981,-0.32455,1.99862,-0.552439,73.8757,76.5812,0.02618,-0.31121,1.99851,0.6798300818,-0.166557,-0.033341,0.02356,0.206846,22.3882,47.754,0.00587,0.5728055506588421
CC1=CC(Br)=CC(I)=C1,-2852.628822,5.417,2763.4514,1455.22775,0.117328,2.6817,0.147845,0.105875,-0.25372,-0.04197,296.9329,1446.30025,0.56357,-0.332096,0.03034,-0.24821,1.99876,-0.407207,99.4346,65.0987,0.0278,-0.21269,1.99865,0.627281309,-0.263757,0.00762,0.02363,0.159564,30.0542,44.8035,0.0053,2.951647923255666
CC1=CC(Br)=CC(I)=C1F,-2951.800836,7.5406,3063.6162,1337.37,0.110145,1.9896,0.14823,0.10314,-0.25137,-0.04509,314.9234,1120.499,0.341338,-0.425524,0.03151,-0.33384,1.9987,-0.518965,87.0053,78.8128,0.02757,-0.30103,1.99858,0.6458464443,-0.169584,-0.075275,0.02029,0.208118,27.0141,46.2322,0.00601,0.7768649285208806
CC1=CC(Br)=CC(I)=C1N,-2907.93367,10.4982,3115.8865,1158.195,0.135813,4.146,0.128805,0.089165,-0.21797,-0.03964,311.9475,1339.164,0.291619,-0.343809,0.03042,-0.27869,1.99878,-0.459292,59.2808,81.3165,0.02569,-0.26046,1.99863,0.655129012,-0.251419,-0.277088,0.0159,0.160257,25.4296,47.4492,0.00527,0.28660464396591157
CC1=CC(Br)=CC=C1I,-2852.629815,5.6814,2911.57,1533.545,0.117357,0.7877,0.140495,0.106685,-0.24718,-0.03381,296.9329,1567.624,0.409642,-0.334301,0.02961,-0.249,1.9987,-0.433632,87.6075,62.5966,0.02621,-0.2227,1.99858,0.6601636249,-0.255148,-0.084863,0.024,0.159052,25.6384,46.269,0.00517,1.7717656403678737
CC1=CC(C(O)=O)=C(I)C(Br)=C1,-3041.0380437074,7.923956656,3496.756218143,1561.662027253,0.1350494994,4.3573280086,0.1544400883,0.099884226,-0.2543243143,-0.0545558622,340.9427,1626.3203191773,0.2590311117,-0.3489562686,0.0293751764,-0.2468562809,1.9985,-0.4340663433,86.2909521152,64.8643240924,0.0285422301,-0.2388862594,1.9984299409,0.6954666258,-0.1183705413,0.0847977256,0.0201273858,0.2367997895,27.1188458657,43.9795899523,0.0055845184,0.9651322057057745
CC1=CC(C(O)=O)=C(I)C=C1,-470.4286465806,3.8850260846,2297.6623892359,1326.0559118712,0.1437958221,4.1744739633,0.1513934907,0.0986185685,-0.2500120592,-0.0527749222,262.0466,1369.2411590262,0.4728724539,-0.4385938633,0.0253672249,-0.2335941508,1.9985788465,-0.4131000825,105.8206087123,67.0777604359,0.0264005728,-0.2048156365,1.9986099256,0.6640555008,-0.2020075836,0.4485635056,0.0048157167,0.1799768809,28.3233687335,44.5673978076,0.0053209012,2.051053860199973
CC1=CC(C)=C(C)C(I)=C1C,-399.788354,7.8269,2392.0362,1619.3,0.21434,2.3698,0.132655,0.106315,-0.23897,-0.02634,260.1172,1795.951,0.465954,-0.365312,0.0276,-0.19138,1.9987,-0.476894,53.1956,54.7323,0.02476,-0.17734,1.99857,0.6938325991,-0.296679,-0.153319,0.02179,0.112858,20.6787,47.905,0.0046,0.02332717860952807
CC1=CC(C)=C(C=C1I)N(=O)=O,-525.619267,13.9855,2812.0397,1526.995,0.160783,5.3586,0.17375,0.08332,-0.25707,-0.09043,277.0612,1399.745,0.280133,-0.459793,0.02658,-0.1744,1.99855,-0.469851,87.0288,64.1671,0.027,-0.22787,1.99857,0.6601636249,-0.225789,0.502878,0.0032,0.182724,26.2645,45.6586,0.00526,0.904779891575594
CC1=CC(C)=C(I)C(Br)=C1,-2891.886074,8.2826,2720.379,1599.589,0.146676,3.9676,0.14577,0.10181,-0.24758,-0.04396,310.9597,1703.91,0.187769,-0.363394,0.02895,-0.23365,1.99848,-0.461771,58.2318,62.3433,0.02756,-0.25334,1.9984,0.6891126495,-0.183631,-0.000249,0.02002,0.19129,24.3133,45.7433,0.00531,-1.0308222835923582
CC1=CC(C)=C(I)C(C)=C1,-360.533844,8.3123,2082.6889,1672.955,0.184724,2.3175,0.132805,0.106855,-0.23966,-0.02595,246.0904,1391.5235,0.353228,-0.359207,0.02809,-0.21071,1.99866,-0.47864,58.0204,62.1231,0.02446,-0.20769,1.99852,0.6925739459,-0.281044,-0.153484,0.02261,0.123058,20.7619,48.17815,0.00481,-1.5371611199340913
CC1=CC(C)=C(I)C=C1,-321.274457,8.4071,1825.12335,1563.0865,0.155307,2.5678,0.135,0.10653,-0.24153,-0.02847,232.0636,1375.516,0.403667,-0.331453,0.02958,-0.23203,1.9987,-0.43967,72.51095,65.8541,0.02566,-0.22152,1.99857,0.6607142857,-0.283457,-0.1352555,0.02366,0.124543,25.1266,46.8918,0.00501,1.1359989407355964
CC1=CC(C)=C(I)C=C1C(O)=O,-509.6948108074,6.4758351025,2880.4403996706,1513.049935698,0.1733015075,2.1289383013,0.1513907685,0.0981313988,-0.2495221673,-0.0532593697,276.0734,1696.7672905118,0.3160920648,-0.4491239078,0.0264805077,-0.1749575635,1.9985576477,-0.4582072514,78.0055163107,65.1957681705,0.0266040746,-0.2262200287,1.9985576226,0.6612912567,-0.2611573981,0.4109285802,0.0034411309,0.153222197,25.7435441416,46.3242377422,0.0051223987,2.296513445616436
CC1=CC(C)=C(I)C=C1I,-332.078627,6.2278,2014.5794,1878.459,0.146457,2.759,0.147675,0.097775,-0.24545,-0.0499,357.9602,1843.016,0.415925,-0.372215,0.02817,-0.20487,1.99867,-0.441927,79.0055,65.1788,0.02634,-0.21583,1.99857,0.6615796098,-0.268653,0.030273,0.01363,0.155979,26.3357,46.1588,0.00516,2.9683969765819924
CC1=CC(C=O)=C(C)C=C1I,-434.5002837348,3.1810564045,2545.864268893,1628.6492665554,0.1668770126,2.7234476198,0.1616475125,0.0927805774,-0.2544280899,-0.0688669351,260.074,1430.3945210603,0.628064382,-0.4649791245,0.0255895541,-0.2392015341,1.9985931847,-0.4340506626,95.9549588297,53.0931405448,0.0266136306,-0.186538599,1.9986031847,0.6618080941,-0.2915276046,0.123265555,0.00504,0.1670644293,25.1540454254,45.7514261232,0.0051168153,2.375972323124249
CC1=CC(C=O)=C(I)C=C1,-395.2381503833,1.2332294647,2062.7728008322,1417.5184197829,0.1372770029,4.3444831122,0.1634987837,0.089985728,-0.2534845116,-0.0735130557,246.0472,1343.0397346198,0.559295249,-0.4648155151,0.0251107133,-0.2368442901,1.9985690684,-0.435306926,103.2212653204,60.4803188968,0.0261332898,-0.1948489246,1.9986095342,0.6566111833,-0.2332845661,0.2094407373,0.0050460261,0.1751393722,25.6768039342,46.4479398774,0.0050504951,2.864181046722833
CC1=CC(C=O)=CC(C)=C1I,-434.501942,2.852,2476.7186,1349.638,0.166761,3.0857,0.162435,0.093295,-0.25573,-0.06914,260.074,1663.507,0.508223,-0.497215,0.02415,-0.23397,1.99856,-0.466852,83.0391,48.3952,0.02516,-0.18338,1.99857,0.695248584,-0.275515,0.124434,0.00488,0.168558,20.5555,46.8381,0.00496,0.4131258395892554
CC1=CC(Cl)=C(I)C=C1,-741.497834,8.5116,1994.2021,1124.035,0.117403,3.8965,0.145885,0.103585,-0.24947,-0.0423,252.4819,1090.976,0.252161,-0.301551,0.03081,-0.26715,1.99856,-0.397062,74.8195,68.9606,0.02836,-0.26863,1.99848,0.6530837004,-0.18031,-0.022555,0.02202,0.189283,27.8646,45.2981,0.00542,-0.17761251311692372
CC1=CC(Cl)=C(I)C=C1C,-780.757827,9.9917,2412.8747,1407.9795,0.146915,4.5101,0.14349,0.10206,-0.24555,-0.04143,266.5087,1357.6945,0.297096,-0.301122,0.03126,-0.25716,1.99857,-0.400219,72.5382,69.2845,0.02855,-0.25909,1.99847,0.654657017,-0.191397,-0.075447,0.02069,0.185504,27.9711,45.4291,0.00538,1.6260187812060187
CC1=CC(Cl)=CC(C)=C1I,-780.760884,4.987,2483.1655,1389.5295,0.146979,0.7131,0.13873,0.10782,-0.24655,-0.03091,266.5087,1438.572,0.337855,-0.358991,0.02815,-0.22926,1.99866,-0.470043,70.5528,60.0182,0.02503,-0.21115,1.99853,0.6928886092,-0.247616,-0.100614,0.02312,0.155789,21.1121,47.5741,0.00497,0.33812921219156034
CC1=CC(Cl)=CC(Cl)=C1I,-1200.982106,5.5781,2705.4842,1933.769,0.10904,2.3761,0.149595,0.104285,-0.25388,-0.04531,286.927,1450.326,0.193137,-0.328813,0.02932,-0.25957,1.99852,-0.423348,70.8655,62.8469,0.0278,-0.25623,1.99844,0.6889553178,-0.154166,0.021468,0.02121,0.216057,23.8313,46.0078,0.00534,0.35815427255355387
CC1=CC(Cl)=CC(I)=C1,-741.500085,5.5381,2198.8293,1301.884,0.117523,2.6785,0.14701,0.10734,-0.25435,-0.03967,252.4819,1204.2425,0.564308,-0.326966,0.03042,-0.2531,1.99877,-0.404396,100.6265,65.3273,0.02772,-0.21242,1.99866,0.6266519824,-0.259542,-0.002308,0.02472,0.158837,29.8885,44.8459,0.0053,1.8828510737088022
CC1=CC(Cl)=CC(I)=C1N,-796.804554,10.8572,2444.1948,1273.945,0.136014,4.1014,0.12791,0.09026,-0.21817,-0.03765,267.4965,1273.945,0.301761,-0.335534,0.03067,-0.28103,1.99879,-0.456231,59.9375,81.6894,0.02561,-0.26001,1.99864,0.6549716803,-0.246296,-0.301324,0.0168,0.159344,25.3104,47.4737,0.00526,0.8902018132912645
CC1=CC(Cl)=CC(N)=C1I,-796.8056545,7.28375,2448.5979,1487.5305,0.1358625,1.9704,0.1272675,0.0961625,-0.22343,-0.031105,267.4965,1618.302,0.148407,-0.356386,0.02956,-0.274245,1.99872,-0.4918025,47.49825,79.6994,0.0242,-0.270245,1.99856,0.6862020138,-0.2389155,-0.283809,0.01875,0.1573325,20.2547,49.1535,0.00516,0.6680692174930376
CC1=CC(F)=C(Br)C=C1I,-2951.799506,4.5567,2990.55005,1408.29,0.110047,2.5341,0.145555,0.103625,-0.24918,-0.04193,314.9234,1611.8985,0.328958,-0.350404,0.02928,-0.2424,1.9987,-0.44622,82.5804,68.2596,0.02634,-0.22916,1.99858,0.6640969163,-0.220398,-0.039978,0.02141,0.174276,26.623,45.8294,0.00525,2.2737525020363005
CC1=CC(F)=C(I)C(Br)=C1,-2951.797755,7.9054,2635.5587,1529.674,0.10993,3.8457,0.151625,0.101385,-0.25301,-0.05024,314.9234,1008.194,0.040946,-0.441807,0.0305,-0.32643,1.99845,-0.540268,60.1874,78.2481,0.02879,-0.34894,1.99839,0.6750314663,-0.102923,0.077165,0.02116,0.237105,25.4162,45.9996,0.00614,0.7098390454790808
CC1=CC(F)=C(I)C=C1,-381.186538,8.8294,1749.7075,1031.315883328,0.118619,3.5724500265,0.140595,0.105915,-0.24651,-0.03468,236.0273,968.958908352,0.237168,-0.411065,0.03136,-0.33081,1.99868,-0.518592,76.5114,83.5822499735,0.02666,-0.32535,1.99856,0.6431718062,-0.186115,-0.068674,0.02461,0.178019,25.7941,47.1048,0.00598,1.3393110905120587
CC1=CC(F)=C(I)C=C1C(O)=O,-569.6060065486,6.04184603,2792.1923210653,1419.1636093741,0.1366414436,1.6658635713,0.1543884892,0.1003222767,-0.2547107659,-0.0540662124,280.0371,1439.8318673722,0.1656605072,-0.4397137854,0.0318000327,-0.3530928777,1.9986477939,-0.5378055148,80.811402019,82.4043756379,0.027669524,-0.3266751494,1.9985478007,0.6416523283,-0.1651280607,0.0051880136,0.0259172852,0.2054701205,26.4626513672,46.5473644388,0.0060600191,1.6166922329522806
CC1=CC(F)=C(I)C=C1N(=O)=O,-585.529373,7.6849,2720.0939,1451.832,0.124054,3.291,0.177265,0.084945,-0.26221,-0.09232,281.0249,1158.3765,0.145593,-0.542448,0.02777,-0.29179,1.99855,-0.548718,88.5073,80.4584,0.0281,-0.32555,1.99856,0.6416771554,-0.134685,0.427793,0.00466,0.23278,26.9641,45.9063,0.00615,1.4631658423259855
CC1=CC(F)=C(I)C=C1O,-456.350171614,12.9277332527,2049.1096286012,1327.5298643914,0.124258546,3.587980261,0.1330334614,0.0974337236,-0.230467185,-0.0355997378,252.0267,1527.5048069606,0.3534440879,-0.4196316031,0.0326066605,-0.3532054697,1.99873,-0.5296123076,79.8851652549,83.3052854333,0.0268495124,-0.3090806946,1.99858,0.6423364431,-0.1822616343,-0.2679514706,0.0186854784,0.1810757373,26.3258993068,46.933003955,0.0059861914,1.4029415731496924
CC1=CC(F)=C(N)C(I)=C1,-436.489742,9.7409,2012.2215,1678.195,0.136984,1.4702,0.125225,0.092095,-0.21732,-0.03313,251.0419,1177.681,0.32849,-0.346155,0.03123,-0.29387,1.9988,-0.465531,64.7114,81.6877,0.02547,-0.26205,1.99864,0.6525330396,-0.236953,-0.331281,0.01824,0.15263,24.7574,47.6587,0.00536,-0.7280272247009799
CC1=CC(F)=CC(C)=C1I,-420.44774,5.2972,1990.7701,1335.124,0.147946,0.0147,0.136335,0.107315,-0.24365,-0.02902,250.0541,1453.802,0.258428,-0.361518,0.02823,-0.22905,1.99866,-0.479934,61.1739,65.498,0.0247,-0.22328,1.99853,0.6932032725,-0.233953,-0.118726,0.02302,0.1452,21.0243,47.824,0.00494,0.8227239758405307
CC1=CC(I)=C(Br)C=C1F,-2951.799223,6.6734,2778.9495,1330.3985,0.109953,2.6916,0.148745,0.100355,-0.2491,-0.04839,314.9234,1535.075,0.210875,-0.338144,0.03095,-0.25641,1.99853,-0.430985,71.842,68.3747,0.0291,-0.26818,1.99846,0.6579609817,-0.158395,-0.000559,0.02005,0.204258,29.1205,44.3586,0.00553,0.13034861122284758
CC1=CC(I)=C(C)C=C1,-321.274365,7.9495,1771.6608,1177.5735,0.155357,2.2388,0.1366,0.10755,-0.24415,-0.02905,232.0636,1361.0915,0.48734,-0.331606,0.02975,-0.23067,1.99871,-0.434626,75.5258,62.4575,0.02608,-0.2039,1.99859,0.6617369415,-0.287967,-0.145882,0.02304,0.124208,25.2944,46.6687,0.00496,1.0217914496510334
CC1=CC(I)=C(C)C=C1I,-332.078933,0.0,1741.2028,1747.8855,0.146419,0.0,0.139515,0.104275,-0.24379,-0.03524,357.9602,1657.788,0.480544,-0.380012,0.0293,-0.20002,1.99862,-0.437912,85.8537,62.1507,0.0266,-0.2105,1.99857,0.6607929515,-0.276611,0.090162,0.0162,0.15412,25.7559,46.4251,0.00513,0.08625151804452014
CC1=CC(I)=C(C)C=C1N(=O)=O,-525.619278,5.3882,2875.2149,1750.476,0.160805,3.5365,0.17628,0.08542,-0.2617,-0.09086,277.0612,1453.5205,0.619698,-0.445631,0.02644,-0.21496,1.99858,-0.430199,103.5717,52.3206,0.02702,-0.19126,1.9986,0.6601636249,-0.266239,0.258438,0.00525,0.189707,25.3525,45.3564,0.00522,2.519788248325528
CC1=CC(I)=C(C=C1)N(=O)=O,-486.352784,7.6939362222,2232.617610439,1406.7630804018,0.131245,6.291,0.1761433233,0.0864333233,-0.2625766466,-0.08971,263.0344,1106.9696126454,0.5164994418,-0.4517680955,0.0264566466,-0.2743367068,1.99854,-0.4121120117,113.2941807943,69.7712584009,0.02776,-0.2256599682,1.99858,0.6635723848,-0.1371026594,0.4505339257,0.00404,0.2361106792,29.1747014858,43.7097967454,0.00555,1.738586829120503
CC1=CC(I)=C(C=C1C)C(O)=O,-509.6894588742,4.1867082332,2761.30149606,1664.4707689631,0.173249768,4.6443291149,0.1494252582,0.0987693385,-0.2481945967,-0.0506559196,276.0734,1444.3605049966,0.5404341737,-0.4293571965,0.0260039094,-0.2289412415,1.9985946474,-0.4154292017,104.4249530588,66.6636110128,0.0265469872,-0.1927543955,1.9986099735,0.6645005227,-0.2134739037,0.3758327493,0.0079139627,0.1769843134,28.4704307828,44.5393774562,0.0052413669,-0.1946534157276092
CC1=CC(I)=C(C=O)C=C1,-395.2390494292,1.5433541794,2047.0031770517,1475.6480936508,0.1372810057,4.8560785973,0.1646756381,0.093155378,-0.2578310161,-0.0715202602,246.0472,1413.8775364501,0.6750527538,-0.4614157062,0.0255349238,-0.2218511213,1.9985788945,-0.4302048417,106.3825512983,57.3630663331,0.0265687421,-0.1767340032,1.9986194473,0.6586329902,-0.2388026767,0.2070201511,0.0050045235,0.1747241199,25.8497104169,46.2357165278,0.0050037675,2.050746580093021
CC1=CC(I)=C(CO)C=C1,-396.423245794,7.2084071429,2102.357680482,1462.3178666054,0.1615262599,2.9514356599,0.1406388698,0.1074945063,-0.2481333761,-0.0331443634,248.063,1450.3231240144,0.515146372,-0.3328126362,0.0298696613,-0.2293748487,1.9987116868,-0.4349214022,81.410888725,65.3724725173,0.0263909007,-0.2003285283,1.9985819004,0.6674829233,-0.2907955787,-0.1204720331,0.0226263455,0.1340396802,25.3453224676,47.0134439595,0.0049984499,0.2429426864860399
CC1=CC(I)=C(CO)C=C1C,-435.6841532773,9.5228207683,2553.1726982458,1609.9585907127,0.1911015632,3.357940985,0.1347008518,0.1048529406,-0.2395537925,-0.0298479112,262.0898,1696.7840754581,0.4676338763,-0.3296315375,0.0301053053,-0.2227051465,1.9986995177,-0.4439728114,76.2322244745,71.1154541638,0.0260007391,-0.2113905951,1.9985695177,0.6604739754,-0.2954704576,-0.1711803498,0.0222208987,0.1282419677,25.0119157978,47.4663120007,0.0049644691,1.403954206945191
CC1=CC(I)=C(F)C=C1,-381.185987,9.0514,1694.9909,1345.428,0.118627,3.4874,0.14137,0.1061,-0.24747,-0.03527,236.0273,1225.835,0.318155,-0.411165,0.03174,-0.3309,1.99869,-0.514707,80.2501,80.4971,0.02705,-0.30875,1.99857,0.6439584644,-0.190478,-0.103987,0.02324,0.178236,25.9009,46.9207,0.00594,0.750149372132731
CC1=CC(I)=C(F)C=C1Cl,-840.671368,7.0338,2450.3312,1206.137,0.110279,2.1577,0.14428,0.10519,-0.24947,-0.03909,270.4724,1010.547,0.279582,-0.415448,0.03175,-0.33274,1.99868,-0.518889,84.1778,81.4398,0.02738,-0.31647,1.99857,0.6420704846,-0.169618,-0.055313,0.02385,0.203129,26.3691,46.6406,0.00604,1.179829994331429
CC1=CC(I)=C(F)C=C1N,-436.491106,15.6394,2064.3574,1287.6925,0.137131,5.3833,0.12224,0.0919,-0.21414,-0.03034,251.0419,1121.05,0.052081,-0.401221,0.03231,-0.3156,1.99869,-0.535558,52.8544,97.6521,0.02628,-0.34922,1.99854,0.6418344871,-0.191703,-0.243253,0.02121,0.159591,25.7122,47.8671,0.00597,-0.4562122839981887
CC1=CC(I)=C(N)C(=C1)N(=O)=O,-541.668948,9.4249,2709.71335,1539.592,0.149253,4.42635,0.15816,0.06941,-0.22757,-0.08875,278.049,1717.86,0.229264,-0.468694,0.02729,-0.22338,1.99867,-0.488121,60.01205,77.5522,0.02639,-0.27287,1.99866,0.6538703587,-0.2129975,0.264157,0.00523,0.189235,25.3029,47.0913,0.00526,0.7050489553524772
CC1=CC(I)=C(N)C(C)=C1,-376.577039,11.5148,2092.523,1323.155,0.173775,2.6322,0.12,0.09115,-0.21115,-0.02885,247.0782,1587.786,0.339027,-0.333178,0.03106,-0.28537,1.99878,-0.456105,50.9736,81.9953,0.02536,-0.25681,1.99862,0.6534770296,-0.285996,-0.355579,0.01825,0.125157,24.2896,48.2704,0.00509,-0.1586396974996403
CC1=CC(I)=C(N)C(I)=C1,-348.121208,3.0523,1845.8063,1366.52,0.135363,1.6027,0.13723,0.08369,-0.22092,-0.05354,358.948,1632.232,0.336,-0.373882,0.02889,-0.24148,1.99875,-0.456431,58.3246,79.8985,0.02576,-0.25387,1.99863,0.6541063562,-0.268083,-0.069563,0.01164,0.157627,26.3347,46.863,0.0052,1.5567610503702958
CC1=CC(I)=C(N)C=C1Cl,-796.805186,8.4348,2499.6641,1532.572,0.135887,1.6946,0.126475,0.093575,-0.22005,-0.0329,267.4965,1532.572,0.242026,-0.327595,0.03121,-0.28152,1.99877,-0.457725,60.0107,83.6678,0.0256,-0.27308,1.99861,0.6526117055,-0.248913,-0.305467,0.01874,0.155558,24.6593,47.9074,0.00532,1.842285935127359
CC1=CC(I)=C(N)C=C1F,-436.492574,8.8605,2074.1579,1281.1,0.136953,1.5802,0.124035,0.093065,-0.2171,-0.03097,251.0419,1608.823,0.163058,-0.33473,0.03094,-0.28398,1.99877,-0.468678,51.3194,89.0091,0.02516,-0.28548,1.99861,0.6539490245,-0.238581,-0.309695,0.01883,0.144375,24.4949,48.1417,0.00529,-0.4170839087610737
CC1=CC(I)=C(N)C=C1O,-412.4836812879,11.2731523821,2091.1027826468,1460.1424938338,0.1500476355,3.2670125011,0.1185047442,0.0909690466,-0.2094737909,-0.0275356976,249.0508,1439.6424378878,0.1035006225,-0.3339530988,0.0308959606,-0.2751086562,1.99876,-0.4738183515,48.6122861444,93.6582657051,0.024863908,-0.2944070783,1.9986,0.6526257836,-0.2578110207,-0.3155113279,0.0192879474,0.1273632883,24.167937827,48.6515710083,0.00523,1.0566273414182088
CC1=CC(I)=C(O)C(=C1)C(O)=O,-545.6118598974,4.2763844528,2718.979656941,1307.3120550406,0.1495644468,4.8951073315,0.1488403741,0.0881985329,-0.237038907,-0.0606418413,278.046,1337.6066571072,0.245063795,-0.4782479268,0.0281122494,-0.2661327272,1.9986300933,-0.4878912596,71.9034876171,77.8995078753,0.0271004686,-0.290022715,1.9986200411,0.6471137764,-0.1997986514,0.2879151042,0.0054646282,0.1755936292,25.6585478621,47.0374012455,0.0056195364,-0.9061103211681837
CC1=CC(I)=C(O)C=C1,-357.1788706486,9.6413573866,1716.1293488684,1179.1934611114,0.1315443607,2.135833018,0.1326368327,0.0982984947,-0.2309353273,-0.034338338,234.0362,1274.0144267106,0.300763291,-0.364560762,0.0316201867,-0.3172937981,1.99875,-0.4849395206,55.0768856206,81.9087715946,0.0260400934,-0.2951493298,1.9986022243,0.6506885835,-0.2513378796,-0.2644296346,0.0182603548,0.1559465624,23.9769215553,48.3337047122,0.0052967289,-0.7973622107470149
CC1=CC(I)=C(O)C=C1Cl,-816.6654301535,7.7096293134,2472.5702384363,1661.8402459312,0.1231552607,1.9452114855,0.1363321302,0.1004919571,-0.2368240873,-0.0358401732,268.4813,1369.2346975906,0.2603976942,-0.359719842,0.0318470663,-0.3051211728,1.9987349682,-0.4837459402,65.0756812673,82.8566179186,0.0264913987,-0.2990487477,1.9986,0.6481974167,-0.2187185346,-0.1978883154,0.0204386465,0.179658087,24.9342284011,47.7177009951,0.0055108901,-0.5102609215139338
CC1=CC(I)=CC(=C1)N(=O)=O,-486.360957,15.3174,2520.5455,1498.506,0.131246,5.5734,0.17927,0.08271,-0.26198,-0.09656,263.0344,1353.489,0.432727,-0.433689,0.02778,-0.1958,1.99864,-0.433183,105.8532,64.148,0.02828,-0.22698,1.99867,0.627281309,-0.22529,0.552762,0.00274,0.184763,30.0027,44.3168,0.00541,1.4033749662548938
CC1=CC(I)=CC(C(O)=O)=C1N,-525.7467388451,4.3371660157,2839.7140517111,1814.3919151045,0.1622245148,2.5255085022,0.1318797807,0.0832248434,-0.2151046242,-0.0486549373,277.0612,1188.2116145826,0.1145570481,-0.3936481346,0.02817586,-0.1665900765,1.9986097309,-0.4356867069,64.1724881023,85.0899011476,0.0272591771,-0.2685618064,1.9986094588,0.6248293828,-0.264232875,0.2329251592,0.0047065531,0.1324801356,29.0218362548,46.2067751219,0.0052903564,0.022028866054168095
CC1=CC(I)=CC(C)=C1,-321.2738742996,7.801334194,1895.7818250804,1584.6062047639,0.1552105991,2.7736114724,0.1382744933,0.1077195156,-0.2459940089,-0.0305549777,232.0636,1424.7876769461,0.5810661692,-0.313701717,0.0310870045,-0.2389661026,1.99876,-0.4020386581,87.989647323,66.3108997769,0.02747,-0.2085989866,1.99865,0.6261957557,-0.3002382428,-0.09479982,0.0251410134,0.1224869866,28.8967698215,45.6917202677,0.00511,1.6380700568234705
CC1=CC(I)=CC(C)=C1Br,-2891.890896,7.3682,3067.7401,1308.061,0.146743,0.5677,0.13935,0.10525,-0.2446,-0.0341,310.9597,1443.9635,0.555669,-0.311671,0.0316,-0.24573,1.99875,-0.404861,95.8062,67.4477,0.02785,-0.21762,1.99863,0.6252359975,-0.277848,-0.101318,0.02452,0.152118,29.378,45.4489,0.00529,1.2264033060699442
CC1=CC(I)=CC(C)=C1C,-360.531551,10.1225,2251.4669,1515.793,0.184793,3.4341,0.133725,0.104545,-0.23827,-0.02918,246.0904,1562.673,0.537858,-0.3067675,0.03167,-0.22884,1.99875,-0.407193,82.12495,70.3677,0.0274,-0.21616,1.99862,0.6246066709,-0.307124,-0.155071,0.02391,0.119129,28.8252,46.0189,0.00512,1.51294447972363
CC1=CC(I)=CC(C)=C1F,-420.449263,7.342,2170.1115,1662.912,0.148005,1.337,0.137045,0.104725,-0.24177,-0.03232,250.0541,1306.574,0.454916,-0.315283,0.03126,-0.2447,1.99876,-0.41437,85.6108,73.9937,0.0272,-0.23072,1.99864,0.6252359975,-0.263368,-0.122557,0.02413,0.136588,29.2485,45.6663,0.00522,1.8646398188673516
CC1=CC(I)=CC(C)=C1N,-376.578124,15.8111,2206.2055,1445.52,0.173837,4.7478,0.117235,0.091315,-0.20855,-0.02592,247.0782,1552.032,0.307508,-0.294081,0.03225,-0.22919,1.99877,-0.415532,62.9216,83.1342,0.02677,-0.24894,1.99861,0.6242920076,-0.29902,-0.307671,0.02176,0.106608,28.539,46.6649,0.00513,1.1682899330805865
CC1=CC(I)=CC(C)=C1O,-396.439784,11.9832,2185.906,1273.672,0.161123,3.6001,0.126695,0.098195,-0.22489,-0.0285,248.063,1243.703,0.367477,-0.302487,0.03198,-0.23091,1.99877,-0.417458,72.5624,79.7875,0.02695,-0.2425,1.99862,0.6244493392,-0.280311,-0.231726,0.02257,0.120388,28.8134,46.266,0.00519,1.638280673722374
CC1=CC(I)=CC(F)=C1,-381.18723,6.2822,1812.9404,1162.083,0.118493,2.4167,0.14414,0.10823,-0.25237,-0.03591,236.0273,1412.1515,0.593901,-0.323615,0.0306,-0.25387,1.99878,-0.405215,102.622,65.7586,0.02735,-0.21155,1.99867,0.6274386407,-0.254662,-0.039873,0.02545,0.152218,29.6334,44.9475,0.00528,1.3787155078279525
CC1=CC(I)=CC(I)=C1,-292.817528,5.2226,1681.6983,1634.053,0.116983,2.597,0.152825,0.099435,-0.25226,-0.05339,343.9334,1254.041,0.566387,-0.351383,0.02954,-0.22216,1.99874,-0.402361,97.4751,65.0607,0.0279,-0.21235,1.99865,0.6283826306,-0.274278,0.062964,0.01505,0.158024,30.0946,44.7945,0.00529,0.8988767323389193
CC1=CC(I)=CC(I)=C1N,-348.122595,9.8692,1990.8585,2108.337,0.135455,4.0227,0.133985,0.084265,-0.21825,-0.04972,358.948,1610.002,0.274624,-0.337183,0.02975,-0.18065,1.99871,-0.417556,69.8644,82.8128,0.02719,-0.25296,1.99861,0.6271239773,-0.273832,0.017951,0.01251,0.139052,29.7255,45.8682,0.00531,2.5051248947716305
CC1=CC(I)=CC=C1C(O)=O,-470.4339183704,4.9588863363,2650.2796084225,1522.3460998534,0.1439261606,1.5669344321,0.1568017171,0.1002711571,-0.2570728742,-0.0565305599,262.0466,1387.6841714101,0.660146745,-0.3203281069,0.0306531782,-0.2602162178,1.9987400024,-0.3962105811,108.5434123528,58.0269093527,0.027852274,-0.203887622,1.99865,0.6266875512,-0.2880663198,0.0078081111,0.0269927211,0.1642707114,28.8272900152,44.835937354,0.0053118225,1.508239780878763
CC1=CC(I)=CC=C1Cl,-741.501142,5.9998,2241.6745,1011.645,0.117539,0.6409,0.14138,0.10646,-0.24784,-0.03492,252.4819,1174.813,0.497583,-0.312874,0.03118,-0.25947,1.99875,-0.403256,97.5336,67.6028,0.0275,-0.22887,1.99864,0.6260226558,-0.261654,-0.073964,0.02508,0.154887,29.1775,45.3119,0.00532,0.5358380089729767
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CCOC(=O)C1=CC(Br)=C(I)C=C1,-3080.2863856123,6.2332198316,5194.5234718371,1740.4313533358,0.1651409565,3.8102322442,0.1619907293,0.0992393079,-0.2612300371,-0.0627514214,354.9695,1886.4980766282,0.3746839228,-0.3366570421,0.0302837592,-0.2641582763,1.99854,-0.4136112303,91.4262398004,53.8652611038,0.02933,-0.2445769105,1.9984881204,0.6577011865,-0.1885035053,0.0803971254,0.0220299264,0.2238953157,28.769150581,43.5881608816,0.00557,2.900332137039902
CCOC(=O)C1=CC(Br)=C(N)C(I)=C1,-3135.5979995138,6.150632367,5548.5396753287,1898.9816960914,0.1835999271,2.818734649,0.1379930495,0.0931008255,-0.2310938751,-0.044892224,369.9841,1856.9706613157,0.1634338587,-0.3645889873,0.0306355713,-0.2751746102,1.9987855537,-0.4809284425,60.4345873058,81.5918579407,0.0261051782,-0.2728397133,1.9986355537,0.6527431002,-0.2274834301,-0.2165686739,0.0158453378,0.18462847,26.4594148778,46.7056845788,0.00534,-0.44650165436878597
CCOC(=O)C1=CC(Cl)=CC(Cl)=C1I,-1428.6315925833,2.8831173553,4666.9832644649,1912.2763556199,0.1567225873,2.5309910578,0.1595212932,0.1000888525,-0.2596101458,-0.0594324407,344.9636,1790.0289948313,0.2506628316,-0.3160812887,0.0291173614,-0.2722214205,1.99852,-0.390177088,92.0844296408,65.8416769856,0.0284161103,-0.2438704662,1.99846,0.6955468847,-0.0963239663,0.1313289529,0.0205873706,0.2572576165,26.1521168777,44.2038690317,0.005499789,0.8350446090319136
CCOC(=O)C1=CC(F)=C(I)C=C1,-608.8466778849,6.5885194466,4070.9035130359,1464.6670537692,0.1665482367,2.9443331386,0.1599318671,0.0996500698,-0.2595819369,-0.0602817972,294.0639,1689.1270370907,0.3771729947,-0.5501758142,0.0269350074,-0.3768664592,1.9985547833,-0.5086058427,96.0765534235,71.6649919844,0.0272652752,-0.3033976211,1.99859,0.643045198,-0.1890183915,0.4540876929,0.0062017377,0.2123027347,25.9698744363,46.1527766375,0.0060423674,-0.03769049607992825
CCOC(=O)C1=CC(I)=C(C)C=C1,-548.9363725137,7.3526118271,3947.712925324,1760.891037396,0.2032987803,2.1855443374,0.1535100908,0.1010973152,-0.254607406,-0.0524127756,290.1002,1719.5257174141,0.3669622801,-0.451925202,0.0261332726,-0.1855123023,1.9985859682,-0.4519912929,82.4368581408,61.5271201638,0.026571006,-0.2186633139,1.9985886758,0.6620449838,-0.2562508738,0.4521463602,0.0031966186,0.1543790839,25.758087547,46.039169156,0.0050967394,1.12812551828131
CCOC(=O)C1=CC(I)=C(C=C1)C#N,-601.8370916183,5.6168458668,4352.043078803,1684.422426682,0.1741756249,6.081401432,0.1769101574,0.0908422811,-0.2677524385,-0.0860678763,301.0832,1756.2577821714,0.4220365632,-0.4593346083,0.026217178,-0.2288755184,1.9985949863,-0.4259836785,120.2149002365,59.2941329908,0.0283722741,-0.202668164,1.99864,0.6547763661,-0.1686517041,0.6340095805,0.0031450691,0.2443663416,29.0392855551,43.7018378164,0.0056350137,2.2154500547842906
CCOC(=O)C1=CC(I)=C(N)C(I)=C1,-575.7859721482,2.43527533,4422.1700074032,1957.2106275219,0.1831884948,2.8422603854,0.1443450377,0.0874693226,-0.2318143603,-0.0568757151,416.9846,2257.2848672044,0.1699900019,-0.3946958933,0.0292526308,-0.2479125608,1.99875,-0.4803714218,58.4784683291,81.2554960981,0.02619,-0.2701630029,1.99864,0.6534179156,-0.2404023932,-0.035591988,0.0119828575,0.1823157678,26.7324784724,46.5084541981,0.0053,1.3832740235070824
CCOC(=O)C1=CC(I)=C(N)C=C1,-564.9840126449,9.6117451136,3900.7845532413,1623.7873245721,0.1922120942,3.501605702,0.1320778216,0.0935245478,-0.2256023694,-0.0385532738,291.088,1603.5489387463,0.1137824402,-0.3460153855,0.0312945893,-0.2879108063,1.9987756368,-0.4751377782,56.6964362869,82.6928643104,0.025745862,-0.280077553,1.99862,0.6531342327,-0.243996622,-0.295990271,0.0180640566,0.1578976059,24.7583104357,47.7026138958,0.00528,0.6365038849500259
CCOC(=O)C1=CC(I)=C(O)C(I)=C1,-595.6447802394,3.8052495409,4393.9158610744,2034.9002910175,0.1702618612,4.3296981095,0.1553260798,0.0962009454,-0.2515270251,-0.0591251344,417.9694,1704.642008329,0.238083597,-0.4261234295,0.0301333562,-0.2978180658,1.9987173862,-0.49873707,66.2925928364,78.4604367173,0.0272098062,-0.2931297756,1.9986157954,0.6499183597,-0.2158080779,0.0257914349,0.0126202505,0.207897016,26.7073068673,46.4226700172,0.0054761382,1.3134939888886867
CCOC(=O)C1=CC(I)=C(O)C=C1,-584.8428551528,6.5427342388,3814.3864815422,1533.7602916787,0.1795564089,2.4630009,0.1455641652,0.1004026669,-0.2459668321,-0.0451614983,292.0728,1768.0746649872,0.1750482209,-0.379109696,0.0317710143,-0.3148288725,1.9987334821,-0.4948263839,67.4755391231,80.2285306212,0.0268633204,-0.3005474092,1.9986081662,0.6497886419,-0.206930985,-0.1329145348,0.0225255511,0.1819067781,25.2455720042,47.2164597353,0.0055355379,1.3518825954314213
CCOC(=O)C1=CC(I)=C(OC)C=C1,-624.0807249207,9.6238129858,4551.5309491184,1927.8352667012,0.2091463352,3.9495934506,0.1438341377,0.0988085202,-0.242642658,-0.0450256175,306.0996,1689.6494577171,0.1600310002,-0.3847872647,0.0323721668,-0.296375035,1.99875,-0.5013031984,70.6809553529,77.1856384946,0.0272969272,-0.2827851374,1.9986244334,0.6492958491,-0.196179637,-0.1501465168,0.0228423428,0.1761345995,25.827306392,46.8563952849,0.00563,2.887323163291184
CCOC(=O)C1=CC(I)=CC(Br)=C1,-3080.2881304372,5.7880494911,5221.0968600332,1778.3149951597,0.16514936,2.6666404628,0.1620008821,0.0981657109,-0.260166593,-0.0638351712,354.9695,1861.3314713576,0.4788479504,-0.4336709983,0.0278469023,-0.220291325,1.99864,-0.4263525846,105.8277955801,63.8128926034,0.0281740482,-0.2257694118,1.9986566814,0.6272926456,-0.2354003602,0.4182861668,0.0038094471,0.1868490792,30.5155516807,44.2296986272,0.0054360843,1.8966377998669302
CCOC(=O)C1=CC(I)=CC=C1C,-548.9318893827,5.4877203899,3720.3517266792,1801.6275488284,0.2033352903,2.5533183009,0.1520561067,0.0982899389,-0.2503460456,-0.0537661679,290.1002,1628.985951294,0.4001394138,-0.4127074654,0.0276745022,-0.1929022016,1.9986091668,-0.423972003,91.6980914914,68.3724399816,0.0276116051,-0.2393466275,1.99862,0.6259481583,-0.265462956,0.4151897097,0.004055927,0.1519027209,29.2038985067,45.2859784424,0.0053241819,1.0221333185222494
CCOC(=O)C1=CC(I)=CC=C1N,-564.9852005895,3.2053270687,3612.3935715899,1573.7684060544,0.1920388539,1.8555239288,0.131890181,0.0835699358,-0.2154601167,-0.0483202452,291.088,1721.8435683101,0.0769482943,-0.3922670784,0.0278073172,-0.1712022771,1.9986193293,-0.4373857657,63.6368293864,85.0747797084,0.0269279879,-0.2784385648,1.9986096647,0.6242546682,-0.2591710549,0.231369267,0.0047341503,0.1317792037,28.7694304023,46.2364316078,0.0053203353,1.6323544944793265
CCOC(=O)C1=CC(O)=C(I)C(O)=C1,-660.0060413327,5.1595613678,4376.9257348436,1634.8219219169,0.1849935084,2.2061856483,0.1461033656,0.0935983707,-0.2397017363,-0.052504995,308.0722,1811.9377322862,0.115536205,-0.569594397,0.0271786032,-0.441926578,1.9986305886,-0.5719243844,42.3698959546,88.1428390266,0.0252319905,-0.3589158438,1.99859,0.6726984108,-0.1979042002,0.1224953971,0.0072879736,0.2134632184,20.0220704856,49.9030953715,0.005680325,-0.3395767835299842
CCOC(=O)C1=CC(OC)=CC(I)=C1,-624.0782767137,5.7550628811,4384.3113116739,1790.8601922575,0.2089853383,2.7675259647,0.1496973496,0.0943869709,-0.2440843205,-0.0553103788,306.0996,1738.5662936955,0.5853074016,-0.4366929247,0.0286107392,-0.2293366554,1.9986797426,-0.4316125334,100.794457328,64.867452739,0.0278935859,-0.2159146666,1.9986633277,0.626333339,-0.2582740248,0.2409619027,0.0051388167,0.1581659401,29.9589265117,44.8382318983,0.0052833617,3.3108599862344765
CCOC(=O)C1=CC(OCC)=C(I)C=C1,-663.3384128736,5.3741216276,5218.6516134588,1915.4143841998,0.2391007103,3.0872705918,0.1477643644,0.0934468906,-0.241211255,-0.0543174738,320.1264,1987.261750616,0.3446241693,-0.5044520081,0.0277719027,-0.3243272031,1.9986392778,-0.4823357066,81.1289551334,70.1175490923,0.026847588,-0.2646425865,1.9986395097,0.6489625464,-0.223561959,0.2505720373,0.0060445722,0.1805831058,25.1212222474,46.6752579349,0.0056675538,0.8994499602344834
CCOC(=O)C1=CC2=CC=CC=C2C=C1I,-663.1412557876,4.7731929589,4891.4995505504,1837.6996819095,0.223642117,3.6324047475,0.1488730771,0.0865983996,-0.2354714766,-0.0622746775,326.1332,1897.7029353306,0.5216270493,-0.4003344573,0.0268866481,-0.153379086,1.99862,-0.418904285,100.4358373677,69.1281592203,0.026530582,-0.2068118512,1.99862,0.6659490991,-0.2209221151,0.3225299904,0.004435572,0.1814757739,28.7507744941,44.3371075953,0.0052563968,0.8956452890532502
CCOC(=O)C1=CC=C(C=C1)C(=O)C1=CC=C(I)C=C1,-853.6923521992,2.2158152025,10777.90721263,2450.2454667577,0.2718417641,2.6657177106,0.1714065226,0.0863594445,-0.2577659671,-0.0850470782,380.1814,2257.5754663861,0.610107866,-0.4060875523,0.0271769324,-0.2358758358,1.99866,-0.3941546181,111.2486634928,57.2004417708,0.02747,-0.2148733672,1.99867,0.627180705,-0.2926497386,0.1607806895,0.00535,0.1684478606,29.0015985337,44.5915522113,0.00535,2.1673692697619806
CCOC(=O)C1=CC=C(I)C=C1,-509.6757742515,5.3768830971,3810.7572887112,1765.7120697353,0.1739137601,2.4664657559,0.1567541064,0.1009242736,-0.25767838,-0.0558298328,276.0734,1557.5145707819,0.588271271,-0.3158412183,0.0302346927,-0.2705406146,1.99876,-0.3924896536,109.2177621353,57.7341704399,0.0274,-0.2156920108,1.99867,0.6258459864,-0.2815385691,0.0146409571,0.02738,0.1639828493,28.909374876,44.7344932895,0.00533,2.466867906149913
CCOC(=O)C1=CC=C(I)C=C1F,-608.8438276577,4.6816296731,3965.9472077897,1644.4451155664,0.1665329603,2.3334526573,0.1602753859,0.1009444978,-0.2612198836,-0.0593308881,294.0639,1621.6622609924,0.6514338845,-0.4015354029,0.0279481772,-0.2885292895,1.9986960976,-0.3982832508,120.1017143194,57.4497738155,0.0276124217,-0.2090101984,1.9986775783,0.6257424518,-0.2559273916,0.2306870664,0.0140367005,0.1871941609,29.6362356345,44.1820176545,0.00544,1.9302333655383024
CCOC(=O)C1=CC=CC(I)=C1,-509.6755271754,7.2399163557,3428.677696669,1672.5269749113,0.1738899072,2.2145756704,0.1562372182,0.1003359602,-0.2565731784,-0.055901258,276.0734,1525.552631637,0.4419971093,-0.4198423477,0.0272042801,-0.2047432346,1.99863,-0.4186967851,98.2589600587,64.7153640489,0.0276728787,-0.2326310609,1.99865,0.6261832202,-0.2560189438,0.486802757,0.0029468953,0.1568740989,29.3760081692,44.913185733,0.00531,1.3816748669469585
CCOC(=O)C1=CC=CC=C1I,-509.6679987483,2.6364328853,2776.3698214198,1565.8504050489,0.1738722378,3.1799969605,0.1526311489,0.1027188993,-0.2553500482,-0.0499122496,276.0734,1554.8491636525,0.506387184,-0.3992877064,0.0262641488,-0.2575948506,1.9986280127,-0.4024408063,107.7608325191,64.3097055562,0.0264418293,-0.1991421407,1.99862,0.6658477902,-0.199298298,0.3067209598,0.0126958677,0.1800121166,28.0577294796,44.3576270158,0.0052793772,2.7318601125796014
CCOC(=O)CC(=O)C1=C(I)C=CC=C1,-662.1507734743,3.7782238401,3636.9474271266,1858.1479069781,0.2151113904,4.3725109162,0.1564742164,0.1018769232,-0.2583511395,-0.0545972932,318.1106,1955.9518856299,0.4895127624,-0.4071290144,0.0276280179,-0.2201878464,1.9985347061,-0.4107936799,109.2418008774,68.8989729408,0.0270744482,-0.2083310148,1.9985747061,0.7086908071,-0.231696584,0.1664931319,0.0056328819,0.1793634839,26.6292757242,45.1611900558,0.0053126743,0.7437007481462627
CCOC(=O)CC(=O)C1=CC=C(I)C=C1,-662.1580101473,4.8958013203,5461.9647870943,1931.0464427108,0.2153853925,3.7244918912,0.1657259643,0.0938799049,-0.2596058692,-0.0718460594,318.1106,1850.7232550428,0.615278069,-0.4238932405,0.0265567056,-0.2627398893,1.99866,-0.3950932521,113.6938251506,55.6576961904,0.0275434258,-0.2124171851,1.99867,0.6266145989,-0.2829326852,0.1290229202,0.0052915603,0.17312963,28.8812224797,44.5229648677,0.0053593048,2.2968357861866053
CCOC(=O)CC(=O)C1=CC=CC(I)=C1,-662.1584949465,3.8453691113,4465.7216110949,1974.4033165568,0.2154250927,3.9448541153,0.1649643609,0.0933019901,-0.258266351,-0.0716623709,318.1106,1707.2432560579,0.4354119987,-0.4162751056,0.0276572401,-0.2199011489,1.9986419225,-0.4189468748,100.4352981923,63.7746332432,0.0279971205,-0.2313407905,1.99865,0.6353462573,-0.2530928301,0.1453396699,0.00526272,0.1637779753,29.3074959915,44.7626238434,0.0053253706,2.8805494334460695
CCOC(=O)CC1=C(I)C=CC=C1,-548.928915314,6.1741928761,3231.3832094945,1800.2210758878,0.2038279089,2.8646061202,0.1427280538,0.1090634171,-0.2517914709,-0.0336646368,290.1002,1746.4896461398,0.4413404799,-0.3343883979,0.029395816,-0.2411486264,1.99869,-0.4277872548,84.7834327721,61.2421292929,0.0264502991,-0.2079713073,1.99858,0.6873369701,-0.2606572325,-0.0423427445,0.0245579206,0.1475294798,24.7819859697,46.2133270128,0.0051340065,-0.27236754073160263
CCOC(=O)CC1=CC(I)=C(O)C(I)=C1,-634.8954352044,6.7554399351,5576.673080995,2132.4677742912,0.2003092843,4.0792194162,0.1488559323,0.0925330804,-0.2413890127,-0.0563228519,431.9962,1941.408987569,0.3280853251,-0.4118380127,0.0300148176,-0.2988594252,1.9987279777,-0.4891297334,60.659740722,79.6612148116,0.0267205324,-0.2864605421,1.99861,0.652184379,-0.2440962198,-0.0417432005,0.0123467722,0.1889515809,26.1571179776,47.0346523725,0.005343457,1.2463858547189368
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CN(C)CC1=CC(Br)=CC=C1I,-2986.4092234025,15.4105730672,4274.7075685986,1583.2274179422,0.1954294299,1.3313523556,0.1305659256,0.0963542658,-0.2269201914,-0.0342116598,340.0011,1945.2324887321,0.4354118904,-0.3697630793,0.0298528216,-0.311292668,1.9987126187,-0.4300401714,90.6109644943,63.7058800413,0.0263561906,-0.2155742824,1.9985664809,0.669275209,-0.2515352133,-0.363301351,0.0182282342,0.1619444767,25.5888994021,46.3498674094,0.0051528563,1.916812424688148
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CN(C)S(=O)(=O)C1=CC=C(I)C=C1,-924.8985210738,5.1674487472,3859.7323833861,1821.8972846935,0.1880920459,5.1421529856,0.1544923832,0.105588419,-0.2600808022,-0.0489039642,311.137,1543.6716857539,0.5742403169,-0.3251982694,0.0301408022,-0.2846503894,1.99876,-0.3951760973,116.0461075607,57.2081572245,0.0277444003,-0.2187644548,1.99867,0.6267651413,-0.2538930873,0.0512955626,0.0276419938,0.1812254642,29.627617599,44.3733806066,0.0054144003,2.682218428658647
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CN1C(=O)C(C)=CC(C(=O)NOCCO)=C1NC1=C(F)C=C(I)C=C1,-1195.055941245,5.780411637,10525.1864845782,2971.5621557209,0.3477804272,3.1069529549,0.1304567132,0.0861034939,-0.2165602071,-0.0443532193,461.2309,2837.6097440886,0.4441918669,-0.4221596868,0.0270334213,-0.2615610333,1.9986513147,-0.406642347,99.3947229427,71.0842670745,0.0271229067,-0.2377141712,1.9986599998,0.6271427031,-0.249397141,0.1588142527,0.0057719727,0.1696349588,30.4014367785,44.8577246712,0.0054187297,1.3345598870230144
CN1C(C)=C(C(O)=O)C(=C1C1=CC=C(Cl)C=C1)C1=CC(I)=CC=C1,-1408.7258182423,10.3696610202,9720.0088193581,3030.2471007357,0.3195199868,5.0110012391,0.1255879624,0.0891124066,-0.214700369,-0.0364755558,451.6905,3061.1637276472,0.53066236,-0.4083629696,0.0278943466,-0.2352505104,1.9986497399,-0.410940577,92.691079133,67.3088482659,0.0273958353,-0.2216049388,1.9986307698,0.639779784,-0.2899900697,0.079381562,0.0067694404,0.1297102491,28.8099878276,45.7748143926,0.0052189974,2.093723776444499
CNC(=O)C1=C(F)C=C(I)C=C1,-549.730786616,7.6864654922,3258.4311365474,1653.2805596445,0.1495008993,3.3085195197,0.1542840456,0.103769587,-0.2580536326,-0.0505144585,279.0523,1820.1906495714,0.6018316444,-0.4519958967,0.0261216829,-0.2972160152,1.9986514096,-0.4048421123,115.0570442951,60.2238144592,0.0275287064,-0.2144369977,1.9986700004,0.6257839264,-0.2508566937,0.1054178327,0.0056204514,0.1830502348,29.6469932569,44.3772243932,0.0054297651,2.2601545148990225
CNC(=O)C1=CC=C(I)C=C1,-450.55753025,7.9603176839,3098.9350940006,1428.253343904,0.156933001,4.4181313277,0.1489680419,0.1050714442,-0.2540394862,-0.0438965977,261.0618,1470.6993639457,0.5438708892,-0.4381825,0.0262433858,-0.2970761443,1.9986400249,-0.3954860864,104.2124595929,60.878584299,0.0273199959,-0.2218575963,1.99866,0.6263375636,-0.2788336799,0.0979542538,0.0057267464,0.1563987617,28.9273175286,44.9770260256,0.0053099979,1.906495382284425
CNC(=O)C1=CC=CC(I)=C1,-450.5573867044,5.859704574,2811.1267188976,1278.6430096197,0.1570093231,4.9069794415,0.1492642263,0.1054465534,-0.2547107796,-0.0438176729,261.0618,1576.572572773,0.4863432142,-0.3874709318,0.0285370222,-0.2349721645,1.9986757959,-0.4141841202,97.5488534186,64.4423231464,0.0276965902,-0.2270362074,1.9986499922,0.6264148594,-0.266780597,0.0949605237,0.012464196,0.1515897529,29.2931744267,45.0097397318,0.0052800078,1.8204683919227242
CNC(=O)C1=CC=CC=C1I,-450.5525527736,5.69574375,2209.4815530691,1239.2387327402,0.1570320972,4.3062415624,0.1464822849,0.1080015369,-0.2544838218,-0.038480748,261.0618,1498.7644300353,0.4676043351,-0.3282361435,0.0292991039,-0.2620115995,1.9986992239,-0.4146493928,91.4659107482,68.3224309805,0.026555134,-0.2140468948,1.9985892239,0.6745397232,-0.2296936958,-0.0095302537,0.0243586265,0.1637417666,27.022897486,45.2507280748,0.0051127164,0.6681466981515076
CNC1=CC(=O)N(C2CC2)C(=O)N1C1=CC=C(I)C=C1F,-966.259521089,16.2335341169,7432.2540835568,2325.4727044603,0.2769103741,6.2335136297,0.1333160371,0.0916023948,-0.2249184319,-0.0417136423,401.1785,2433.5872397328,0.5814618431,-0.4720872865,0.0250182143,-0.3461309681,1.99865,-0.396003192,117.1883117519,61.3760513211,0.0274524439,-0.2193020599,1.9986841039,0.6261851124,-0.2324640316,0.0356511904,0.0048861608,0.188418369,30.6565087182,44.0887232257,0.0054502611,3.8747185178186703
CNC1=CC(I)=CC=C1,-337.3033242051,17.1969135905,1912.9538923036,1266.2260780552,0.1446690241,3.7785864369,0.1194982435,0.0895824237,-0.2090806672,-0.0299158198,233.0514,1148.0489507702,0.7161474321,-0.3398923808,0.0319979985,-0.3181211517,1.99882,-0.4128112874,88.9699093115,65.0929173433,0.0273986657,-0.201131115,1.99866,0.6276560465,-0.3009934983,-0.4274726654,0.0159307878,0.1135471457,28.9658223008,45.7404682152,0.0050538183,2.4177505113850817
CNC1=CC=C(I)C=C1,-337.303188,16.9256,2096.1889,1307.5145,0.144735,4.5071,0.11554,0.0892,-0.20474,-0.02634,233.0514,1307.515,0.224343,-0.294939,0.03201,-0.25049,1.99877,-0.41704,62.9914,83.4029,0.02628,-0.27151,1.99862,0.6239773442,-0.286151,-0.319236,0.02162,0.109551,28.161,46.6567,0.00521,1.458690917952439
CNC1=CC=C(I)C=C1C,-376.5627402467,17.1947807997,2381.9050346676,1479.4152532979,0.1742431838,4.7841456594,0.1147494442,0.0889678606,-0.2037173048,-0.0257815835,247.0782,1029.2514932175,0.2597778386,-0.2954320222,0.032159897,-0.2416288829,1.9987699946,-0.4167770184,62.1603034362,83.3678320935,0.0265101952,-0.2604398861,1.9986100054,0.6237414747,-0.2959853726,-0.3265238297,0.020740385,0.1067638834,28.3589490785,46.7004193051,0.0051700054,0.9709298701623377
CNC1=CC=C(I)C=C1N(=O)=O,-541.656179993,9.6529004966,2889.5465818133,1321.6402770073,0.1499650001,5.7879997225,0.156854998,0.0667750019,-0.2236299999,-0.090079996,278.049,1433.1035050927,0.0122718075,-0.4163677447,0.0280300001,-0.201169995,1.99861,-0.4476962473,74.4083016395,82.6125998536,0.02743,-0.2776999977,1.99861,0.6241346762,-0.2241530017,0.2787219959,0.0048000001,0.1654999991,29.3193000093,45.5615999907,0.00547,2.9722052929173124
CNCC1=C(I)C=CC=C1,-376.5452436876,11.7434039146,2022.3519086313,1494.026351652,0.1751079491,2.2762625765,0.1317439863,0.1008437836,-0.2325877698,-0.0309002027,247.0782,1588.8079704636,0.4749272338,-0.3539265398,0.0295619898,-0.2866652824,1.9987064487,-0.4255114594,79.9854330373,62.1429642427,0.0260757082,-0.2072903417,1.9985710698,0.6761772802,-0.2696220458,-0.3087775969,0.0190550134,0.1320332652,25.4935323898,46.4855551502,0.0049874081,1.2861014711313887
CNS(=O)(=O)C1=CC=C(I)C=C1,-885.650695,4.8108,3455.37455,1679.343,0.158422,4.5723,0.15552,0.1066,-0.26212,-0.04892,297.1102,1926.3055,0.57804,-0.325511,0.03009,-0.28542,1.99876,-0.394584,116.0842,57.0522,0.02774,-0.21795,1.99867,0.6278319698,-0.25204,0.061076,0.02787,0.180983,29.5222,44.3701,0.00541,1.9187195206550889
COC(=O)C1(CC1)C1=CC=C(I)C=C1,-586.968654,6.0801,4075.3065,1971.041,0.209522,2.9682,0.139355,0.106975,-0.24633,-0.03238,302.1112,2168.145,0.493079,-0.306655,0.03073,-0.25858,1.99876,-0.397044,92.6396,66.5797,0.02699,-0.23012,1.99865,0.6242920076,-0.282712,-0.085,0.02534,0.136904,29.2197,45.4625,0.00524,0.9648097299944516
COC(=O)C1=C(Br)C(I)=CC=C1,-3041.019003,3.7666,3220.26,1426.284,0.134956,2.89565,0.15719,0.10213,-0.25932,-0.05506,340.9427,1632.493,0.242397,-0.356615,0.03057,-0.2631,1.99856,-0.431546,78.5933,57.8116,0.02969,-0.2538,1.9985,0.6590623033,-0.170377,0.102781,0.02055,0.211639,29.5329,43.546,0.00547,1.1098446682464493
COC(=O)C1=C(Br)C=C(C)C(I)=C1,-3080.2841202163,5.7598925972,4320.6430297097,1723.7809948893,0.16462421,2.5946601327,0.1548977566,0.0972506452,-0.2521484018,-0.0576471114,354.9695,1818.0513656529,0.356605806,-0.4416874423,0.0268975647,-0.1870612592,1.99857,-0.4517183659,89.7511509231,62.5454564761,0.0270117656,-0.2245153302,1.9985659665,0.6595743148,-0.2439917241,0.3680019275,0.005018067,0.1798907058,26.1225735475,45.8672403567,0.00525,-1.4087591130062742
COC(=O)C1=C(Br)C=C(I)C=C1,-3041.022791944,3.5485248209,3858.290855882,1718.1324899444,0.1351577301,3.0063310684,0.1608931304,0.1005243085,-0.2614174389,-0.0603688219,340.9427,1563.8769062889,0.6247165975,-0.4095011277,0.0279515958,-0.2895941442,1.9986669898,-0.3957828995,113.544282746,59.0359393669,0.028037301,-0.2126597242,1.99865,0.6244781958,-0.2584034058,0.1284535816,0.0107958752,0.1910944038,29.9005180066,44.2217284089,0.00546,2.2975909276710555
COC(=O)C1=C(C(=O)OC)C(I)=CC=C1,-698.06687697,6.4772972009,3627.5470528424,1777.8326995835,0.1907682539,3.0935196021,0.1619792372,0.0991694654,-0.2611487026,-0.0628097717,320.0832,2001.7207142043,0.3798632641,-0.4275465514,0.0268707654,-0.191337284,1.9985827662,-0.4306073113,103.2042555387,66.1520775622,0.0276888023,-0.2137295262,1.9985949382,0.6705067515,-0.210628972,0.4938519673,0.0050572138,0.1994505818,27.8341131206,44.9525361372,0.0054832606,1.222491238544318
COC(=O)C1=C(C)C(Cl)=CC(I)=C1,-969.1546752502,2.8024637743,3830.265502358,1642.9262220321,0.1648050576,2.7358577557,0.1558241389,0.0992347791,-0.2550589181,-0.0565893598,310.5185,1539.1908297327,0.4416668329,-0.4029251012,0.0287436427,-0.2201946352,1.9986353201,-0.4240654954,100.9104856778,68.3270247334,0.0281372407,-0.2320946352,1.99862,0.6251356254,-0.2374226974,0.3132272882,0.0104672658,0.1814841558,30.2159975679,44.6542809905,0.0054546799,3.3788448885112605
COC(=O)C1=C(C)C(I)=CC(Br)=C1,-3080.282948999,2.1932621601,4634.9861677903,1872.8132669171,0.1646598514,2.7133761533,0.1562494801,0.0999366624,-0.2561861424,-0.0563128177,354.9695,1920.5481898444,0.4103136051,-0.4283778342,0.0274888729,-0.2109637445,1.9986477152,-0.4583174692,87.4439947803,57.7016464122,0.0268522848,-0.2084151026,1.99861,0.6645497688,-0.2343233509,0.218500177,0.0117396204,0.1804909837,27.0198162249,45.1786696763,0.0051184273,1.120771309393791
COC(=O)C1=C(C)C(I)=CC=C1,-509.6699471658,2.7766035934,2951.7628713164,1688.7797372366,0.1733303936,2.6119080552,0.151139472,0.102899638,-0.25403911,-0.048239834,276.0734,1414.995536539,0.3843478159,-0.3877469665,0.028117529,-0.2241527365,1.998674168,-0.4517304815,80.8034076776,58.4359212323,0.026355832,-0.2151223548,1.99861,0.6641884102,-0.2547127582,0.1142183989,0.0199151079,0.1503659645,25.8847826533,45.8892304568,0.0049916639,-0.09883128473681191
COC(=O)C1=C(C)C=C(N)C(I)=C1,-564.9815047412,8.9874871196,3446.5416394975,1712.2799677067,0.1915657064,2.2465999375,0.1308835003,0.093445883,-0.2243293832,-0.0374376173,291.088,1700.6637249541,0.0813923521,-0.3484949252,0.0315,-0.287950912,1.99875,-0.4819739278,52.3054857158,85.8934202979,0.0257423405,-0.2848300843,1.99859,0.6512328764,-0.2515386015,-0.2935892251,0.0184505957,0.155064106,24.7293579338,47.9729299418,0.0052917659,0.501753906370922
COC(=O)C1=C(C)C=CC(I)=C1,-509.6726869635,6.0301924354,3044.9998672029,1502.4361330533,0.1732940765,1.9572619058,0.1525892519,0.0979781047,-0.2505673566,-0.0546111471,276.0734,1657.1261973544,0.3959748847,-0.4149677689,0.0276283126,-0.1913667745,1.9986075478,-0.4243729718,92.1989235915,68.3923150627,0.0276505736,-0.2394595843,1.99862,0.6259099211,-0.2640597881,0.4275386233,0.0033750956,0.1526863524,29.217645971,45.2662384009,0.00533,0.8490130192508089
COC(=O)C1=C(C=C(I)C=C1)S(N)(=O)=O,-1074.062939219,10.4093513774,4271.0507892484,1716.4284579262,0.1758442912,5.8056755271,0.1689742981,0.0972504968,-0.2662247949,-0.0717238013,341.12,1634.5954579221,0.5662628821,-0.4520909696,0.0267433525,-0.2955561074,1.9985958526,-0.3961474312,118.3216011657,57.808032333,0.0286323794,-0.2196506554,1.99865,0.6251980573,-0.2482336923,0.559856527,0.0033828216,0.2043883894,30.0412313328,43.8484263245,0.0055169029,2.6854442294227083
COC(=O)C1=C(CBr)C(I)=CC=C1,-3080.2829948174,6.8609555792,3803.2799261984,1594.4607738926,0.1656154385,3.8416839941,0.1620121379,0.0975669372,-0.259579075,-0.0644452007,354.9695,1718.955982065,0.3843336156,-0.4467700671,0.0262868682,-0.1728665556,1.9985828114,-0.4500801815,83.5421715889,58.6692879521,0.0270178296,-0.2056266936,1.9986,0.6722812576,-0.2211798327,0.4708325084,0.0038645518,0.1825708899,26.5922714449,45.4106770741,0.0050746978,1.5312513648823338
COC(=O)C1=C(CBr)C=CC(I)=C1,-3080.285861215,8.7284693685,4397.3887353626,1869.9212278411,0.1654636742,2.1581132336,0.1614141704,0.0951683902,-0.2565825606,-0.0662457802,354.9695,1724.0872765991,0.4754515087,-0.4257581291,0.0275297651,-0.2187827561,1.99861,-0.419192652,103.7735971645,63.6534063731,0.0279444167,-0.2313338468,1.99864,0.6258909501,-0.2613449813,0.4624126443,0.0038344243,0.1738231694,29.6701612937,44.7107765826,0.0054,2.871446960170868
COC(=O)C1=C(CBr)C=CC=C1I,-3080.2811547718,4.924231044,3671.9927019153,1704.3681354322,0.1652231128,2.531032994,0.1560981887,0.1026606495,-0.2587588381,-0.0534375392,354.9695,1704.4346995855,0.455402504,-0.3588067898,0.0288937343,-0.2385412359,1.9986673859,-0.4162271761,104.3344136584,65.1332055707,0.02742,-0.2017628629,1.9986045228,0.6706787326,-0.2081451338,0.1929468203,0.0198199784,0.1923684086,28.3911883457,44.6940654007,0.0053667842,0.8743054866008119
COC(=O)C1=C(Cl)C(I)=C(C)C=C1,-969.1502705477,5.4164251326,3533.4557736934,1793.9731344564,0.1646631587,3.9390351568,0.1560057144,0.1026150793,-0.2586207937,-0.0533906351,310.5185,1621.9584688658,0.1736562532,-0.3611346944,0.0290372222,-0.253394921,1.99854,-0.4402878094,65.6835313588,57.5788300615,0.0281553175,-0.2447177779,1.99847,0.6909887672,-0.1604272299,0.0964572063,0.0203750794,0.2087535873,23.8753412549,45.72160874,0.0052053175,0.5324850194298033
COC(=O)C1=C(Cl)C(O)=C(I)C=C1,-1005.059088575,3.8689878523,3695.5066865069,1588.5187908087,0.1409531515,2.9558772687,0.1547379353,0.0947694623,-0.2495073976,-0.059968473,312.4911,1829.963462134,0.4125717579,-0.4839685133,0.0281620615,-0.3354018715,1.9986309149,-0.47221903,86.1095432055,72.9119674042,0.0270586793,-0.274216142,1.99862,0.6465612324,-0.20331016,0.2384104163,0.0069408024,0.2089844116,26.4992410194,45.9076541354,0.005684272,-0.13547389663489273
COC(=O)C1=C(Cl)C=C(C)C(I)=C1,-969.1550494518,6.9573157267,3773.7829434984,1682.0277377526,0.1647975835,2.6219285603,0.1559469363,0.0977885543,-0.2537354906,-0.058158382,310.5185,1766.8877495959,0.3384603301,-0.4444291039,0.0267902922,-0.1898023813,1.9985661273,-0.4533657082,88.2172779837,63.5239494871,0.0269728914,-0.2263969211,1.9985661273,0.6606560669,-0.2384293554,0.4040852797,0.0049212211,0.1787741714,26.0216392501,45.8888288292,0.0052438727,2.0341959759287276
COC(=O)C1=C(Cl)C=C(Cl)C(I)=C1,-1389.3749071371,4.150774478,4170.811871307,1830.6376448235,0.126761659,2.5226505428,0.1637081816,0.0966747729,-0.2603829545,-0.0670334088,330.9368,1668.8355263663,0.2062987362,-0.3967998481,0.029430228,-0.2475902288,1.9984756818,-0.4096917059,86.9399378403,65.4319389502,0.0297697729,-0.268265453,1.9984756818,0.6541617803,-0.1474352517,0.437045737,0.007635686,0.2360767268,28.6487931943,44.3684476402,0.00559,2.1048613134415857
COC(=O)C1=C(Cl)C=C(I)C=C1,-929.8937000467,4.1355040062,3476.1954931133,1683.173649885,0.1353133039,2.8327521516,0.1614417417,0.1007626083,-0.26220435,-0.0606791333,296.4917,1509.3317357541,0.6230069263,-0.3416612395,0.0296404278,-0.2742739462,1.9987256519,-0.3930295654,115.4484904355,58.7480744061,0.02797,-0.2119969556,1.99865,0.6237516025,-0.2541783415,0.1012387602,0.0238351853,0.1909763089,29.7654959437,44.2235127785,0.00545,2.473862953230904
COC(=O)C1=C(Cl)C=C(I)C=C1Cl,-1389.372442,2.7525,3929.54565,1627.648,0.126616,2.2869,0.158245,0.106605,-0.26485,-0.05164,330.9368,1365.7275,0.579625,-0.329714,0.02985,-0.2676,1.99876,-0.395074,117.4808,62.5933,0.02814,-0.21514,1.99866,0.6258653241,-0.215661,0.123059,0.02422,0.210321,31.1461,43.7242,0.00553,1.850403700186468
COC(=O)C1=C(Cl)C=C(O)C(I)=C1,-1005.0608493664,4.7181968529,3714.908503115,1622.4897761708,0.1409862146,2.8607458458,0.1512577133,0.0990988461,-0.2503565594,-0.0521588672,312.4911,1457.3002246971,0.1517303867,-0.390727765,0.0314461931,-0.3126466809,1.9986915879,-0.4978911798,69.7788349322,81.591700341,0.0272192151,-0.3080464667,1.9985847998,0.648738548,-0.1940253559,-0.0332623369,0.0227785828,0.2063269341,25.4148253435,47.1703926348,0.0056255825,1.3156080963138816
COC(=O)C1=C(Cl)C=CC(I)=C1,-929.8936461799,6.6088483955,3312.3016863211,1573.9166518764,0.1353333903,2.288520737,0.1580493205,0.0973910193,-0.2554403398,-0.0606583011,296.4917,1591.6313125306,0.416474621,-0.4111231783,0.0278767768,-0.2081466488,1.998615932,-0.4198213754,104.1771765539,66.5733775683,0.0280174564,-0.2400791645,1.99863,0.625014664,-0.2352308902,0.4242070199,0.0050960973,0.1812274326,29.5938507797,44.748681824,0.00546,3.323962006903553
COC(=O)C1=C(F)C(Br)=CC=C1I,-3140.189117,5.0914,4203.6986,1352.5235,0.127676,2.6909,0.15449,0.10143,-0.25592,-0.05306,358.9332,1523.97,0.504168,-0.346151,0.03002,-0.24631,1.99871,-0.420118,115.2893,65.8011,0.02741,-0.20622,1.99863,0.6640182505,-0.177824,0.097098,0.02219,0.219837,28.7907,44.4339,0.0056,1.3218232791445739
COC(=O)C1=C(F)C(F)=C(Br)C(I)=C1,-3239.3574011272,4.7839185473,4849.0992733895,1594.7186465259,0.1206002209,2.5440714943,0.1656235725,0.0958497847,-0.2614733573,-0.0697737878,376.9237,1361.7605619103,0.1854315525,-0.3760112889,0.0311901435,-0.2825058381,1.9985533573,-0.4505948614,82.4872425148,66.4278664166,0.0299935725,-0.2674688519,1.9984933573,0.6583790276,-0.1206094695,0.1423026407,0.0210462122,0.2429622768,30.0819761674,43.4256397246,0.0056766427,1.9662053742766434
COC(=O)C1=C(F)C(I)=CC=C1,-569.5836885165,7.3369904843,2822.1164347253,1202.8887426507,0.1366207401,2.103865398,0.158539665,0.0996362993,-0.2581759643,-0.0589033658,280.0371,1715.3170029023,0.2318780383,-0.5310996759,0.0275980119,-0.2975171421,1.99858,-0.5293101907,84.6991024399,76.8237148577,0.0275648622,-0.3174349595,1.9986,0.6456847777,-0.1614874176,0.4838617882,0.00384,0.2035152718,26.3564131821,46.3258682876,0.0059351378,0.30632849860971767
COC(=O)C1=C(F)C(I)=CC=C1F,-668.7511137723,3.6073797256,3086.5156801113,1416.9923891554,0.1291657143,2.8904521302,0.1560818973,0.1000075224,-0.2560894197,-0.0560743749,298.0276,1262.5466625948,0.1308621635,-0.4673429726,0.0301721875,-0.3322350903,1.9986445982,-0.5395805402,81.4975512891,83.8123259132,0.0274937946,-0.3350969649,1.99858,0.6438481913,-0.1330075635,0.1659050984,0.021252634,0.2172039695,26.7996321433,46.2425562647,0.0060508036,0.4212177462942458
COC(=O)C1=C(F)C=C(Cl)C(I)=C1,-1029.0659132763,5.8148281953,3827.1268068752,1575.79050242,0.1279521671,2.3906592397,0.1626463529,0.0967559392,-0.2594022921,-0.0658904138,314.4822,1440.876320529,0.1136467889,-0.4128201296,0.0286031237,-0.2402225195,1.9984635416,-0.415334773,78.8365740587,70.236749791,0.0294254158,-0.2802043814,1.99848,0.6556403237,-0.1304570555,0.5327199812,0.0034470832,0.2272494203,28.7209791479,44.54827116,0.00556,1.7448041251118975
COC(=O)C1=C(F)C=C(I)C(Br)=C1,-3140.1941285608,6.0771025066,4466.3421004671,1589.5905122697,0.127755214,2.2355807897,0.1642054002,0.0971705054,-0.2613759056,-0.0670348948,358.9332,1669.9381862118,0.4612364434,-0.3346061837,0.0312260236,-0.263903412,1.99857,-0.4173757398,100.6847379352,52.865337093,0.02965,-0.2358375064,1.9985,0.6570473442,-0.1676535361,-0.0068612302,0.0189938584,0.2451136675,29.5020442738,43.004943615,0.00566,2.6941103849905534
COC(=O)C1=C(F)C=CC(I)=C1,-569.5843601912,7.8368170465,2985.1836662636,1430.8178834573,0.1364883046,2.2532747818,0.1571020903,0.0969809139,-0.2540830042,-0.0601211765,280.0371,1405.9910520948,0.3144853193,-0.4200333278,0.0273217857,-0.2049389916,1.99861,-0.4271457584,95.1694760587,71.8426926502,0.0276447899,-0.2529188655,1.9986353992,0.6267022228,-0.2202681261,0.4779724369,0.0031915966,0.1715859328,29.6085953782,44.9302922266,0.00543,1.6718045253738867
COC(=O)C1=C(I)C(=CC=C1)N(=O)=O,-674.74195,5.3781,3254.4149,1522.996375,0.148944,4.9560625,0.181075,0.087485,-0.26856,-0.09359,307.0442,1606.502625,0.434139,-0.436517,0.02673,-0.2458,1.9985,-0.412431,120.2622,71.144,0.02752,-0.21298,1.99853,0.7050031466,-0.06942,0.412096875,0.00499,0.274559,27.59195,43.6329,0.0056,0.8184603690863885
COC(=O)C1=C(I)C(Br)=CC=C1,-3041.017786,4.3795,3589.4485,1493.178,0.134937,3.08255,0.15666,0.10313,-0.25979,-0.05353,340.9427,1649.4405,0.293117,-0.344635,0.0292,-0.25595,1.9985,-0.421881,87.0088,61.8782,0.0286,-0.23394,1.99843,0.6973725614,-0.11908,0.104919,0.02033,0.239417,27.0208,43.5988,0.00549,0.06423049301470712
COC(=O)C1=C(I)C(F)=CC=C1,-569.5797323008,1.7656017902,2542.7095463336,1346.0115976116,0.1364354146,3.4549308318,0.1561032069,0.1010387233,-0.2571419302,-0.0550644836,280.0371,1511.758030267,0.3018961554,-0.527611404,0.026210706,-0.3367425569,1.9985409388,-0.5190713498,93.4281740404,77.3673196961,0.0265276267,-0.2871560009,1.9985555802,0.6822782641,-0.1139209761,0.3950661028,0.0107345629,0.2267883752,24.3353959556,46.3070037428,0.0059492828,0.16636596637797185
COC(=O)C1=C(I)C(N)=CC=C1,-525.7125206895,9.7118063445,2544.2346257917,1461.2391601985,0.1619284519,3.2151200843,0.1327928152,0.0909511887,-0.2237440039,-0.0418416265,277.0612,1710.7817923895,0.2504036888,-0.3324823739,0.0296534315,-0.2581611947,1.99874078,-0.463848722,67.3231143024,82.5032872882,0.0246017885,-0.2505054115,1.99859,0.691930869,-0.1934383135,-0.2466461818,0.0165998675,0.178129523,22.3517830378,47.7801604878,0.0053078596,0.14874025209954828
COC(=O)C1=C(I)C=C(Br)C=C1,-3041.0217915185,2.7452538953,4350.37372647,1635.1839272829,0.1350865209,2.661427376,0.159997644,0.1007308722,-0.2607285162,-0.0592667719,340.9427,1615.6162615348,0.552487449,-0.4123668655,0.0259587373,-0.2552663375,1.9986226993,-0.4032394,114.2621864929,62.9903355441,0.0269931571,-0.191680521,1.9986252092,0.6664861969,-0.1792708439,0.3814036958,0.0114347362,0.2108700663,29.4168348989,43.555524059,0.0053733465,0.13387762163011518
COC(=O)C1=C(I)C=C(Br)C=C1C,-3080.280581,4.5784,4628.6929,1876.909,0.164361,2.92,0.152775,0.105745,-0.25852,-0.04703,354.9695,1672.493,0.528722,-0.333456,0.02953,-0.24022,1.99871,-0.417206,104.1132,66.5308,0.02766,-0.19361,1.9986,0.6714128383,-0.215154,0.060759,0.02332,0.204484,28.6783,44.587,0.00542,2.6135746129700523
COC(=O)C1=C(I)C=C(C)C=C1,-509.668737987,3.2017451323,2834.2756033803,1589.5325325678,0.173125635,3.5371913672,0.1511335341,0.1025563925,-0.2536899266,-0.0485771415,276.0734,1673.2624876112,0.5738224713,-0.3969982096,0.0265765876,-0.2450299496,1.9986353173,-0.4049157707,105.4617676381,64.4923937606,0.0265851387,-0.187938361,1.99862,0.6650251531,-0.2103104156,0.2835252142,0.0133642594,0.1768931073,28.4213419471,44.3982136477,0.0052171839,0.6460788675217578
COC(=O)C1=C(I)C=C(C=C1)C(F)(F)F,-807.2063600607,5.7256736768,4444.3637677833,1799.0850829612,0.1521451026,3.3589973482,0.1636962523,0.0987386221,-0.2624348743,-0.0649576302,330.0449,1699.6646919975,0.4643037857,-0.4651580194,0.0249417152,-0.2514699364,1.9985710932,-0.4154304126,116.7657126262,63.1400469025,0.0273327593,-0.1988466002,1.9986262874,0.6660649416,-0.1686474855,0.5766764187,0.0026920157,0.2130201654,29.0408976102,43.711312329,0.0054180231,2.3258903218748683
COC(=O)C1=C(I)C=C(C=C1)C(O)=O,-658.8291794288,4.2694455199,3933.7895004357,1635.3318799329,0.1615669869,4.4927653514,0.1695155792,0.0912259244,-0.2607415036,-0.0782896548,306.0564,1685.3026342679,0.4467377009,-0.4571684478,0.0251101735,-0.2337170161,1.9985700006,-0.4198053044,113.5781819401,63.4159436017,0.027300078,-0.2035396165,1.9986199985,0.664963309,-0.1770106571,0.6068509845,0.0024301575,0.2055123731,28.6986054956,44.0400317147,0.0054399592,0.7999112160595097
COC(=O)C1=C(I)C=C(C=C1)N(=O)=O,-674.7517223699,14.3732939433,3830.7891269264,1618.4429580701,0.1490426602,5.1531100833,0.1869513048,0.0800198055,-0.2669711103,-0.1069314993,307.0442,1773.6446405732,0.3982926169,-0.45251413,0.0257220156,-0.2117838153,1.99858,-0.4276370597,119.2682242868,62.4539140897,0.0276407496,-0.2070576061,1.99863,0.6671639657,-0.1492883271,0.6884458931,0.0021686563,0.2334952253,29.3353040005,43.1855168265,0.005469367,2.829884393183571
COC(=O)C1=C(I)C=C(N)C=C1,-525.7164410056,16.1481861153,2774.8388395715,1598.5213132081,0.1620276894,5.187549989,0.1318917348,0.0937481857,-0.2256399205,-0.0381435491,277.0612,1636.0120103378,0.8039606599,-0.3208758415,0.0308699205,-0.289366684,1.9988047984,-0.4137162026,108.1155163597,62.2117827349,0.0264155252,-0.1698762013,1.99864,0.6654881536,-0.2134679356,-0.3822284249,0.0148161328,0.1669388484,28.8410003755,44.1553478958,0.0050863714,1.6265759749751694
COC(=O)C1=C(I)C=C(OC)C(OC)=C1,-699.2116093802,10.3584548725,4310.1672817476,2147.7992742449,0.2140922271,2.6789634522,0.1364688161,0.0921852189,-0.228654035,-0.0442835972,322.099,1807.4816935387,0.5497025026,-0.3104070484,0.0306207683,-0.2244315875,1.9987681103,-0.4277502114,95.5104025855,73.2536942409,0.0262847623,-0.1984038704,1.9986215614,0.6664979298,-0.1980671496,-0.2180302102,0.0177186031,0.1804423801,29.3213654325,44.0262069887,0.0051237884,1.2251031964291124
COC(=O)C1=C(I)C=CC(=C1)N(=O)=O,-674.7529421237,10.3439318117,3678.3053507897,1477.4672519138,0.1491200425,4.4897494591,0.1853439335,0.0837422024,-0.2690861359,-0.1016017311,307.0442,1637.9814479422,0.6248187654,-0.4516987095,0.0247987248,-0.2658406677,1.9986065379,-0.3982448333,135.3141817542,52.2388935425,0.0271728903,-0.1866732146,1.99865,0.6657072555,-0.1888727852,0.4832146106,0.0038325578,0.2433698145,27.9359527582,42.9396755999,0.005487983,1.28483047159958
COC(=O)C1=C(I)C=CC(Br)=C1,-3041.0216355597,3.5887998319,4117.4657596683,1484.7529050729,0.1350876079,2.1556794668,0.156361033,0.0971571336,-0.2535181666,-0.0592038993,340.9427,1477.3948042336,0.4701144417,-0.4301887585,0.0255030395,-0.2290524441,1.9985723202,-0.4032247131,116.4979160887,64.489763967,0.0268195132,-0.2063058196,1.9986176798,0.664699227,-0.1842275491,0.4740185362,0.0038984911,0.207178178,28.6111190087,44.1828364789,0.0054428772,1.5133582803815326
COC(=O)C1=C(I)C=CC(C)=C1,-509.6681976642,4.2253086031,2779.159759668,1595.139046712,0.1731247079,3.6927173936,0.1492330079,0.1000344139,-0.2492674218,-0.049198594,276.0734,1661.3692904789,0.4658458192,-0.3974159191,0.0265293743,-0.2340462418,1.9986153606,-0.4110837555,102.2927087153,68.1440559963,0.0262363583,-0.206509236,1.99861,0.6654120628,-0.2063945465,0.3014975484,0.0111267937,0.1762044664,28.1737277229,44.7670912904,0.0053095193,0.060290287835284895
COC(=O)C1=C(I)C=CC(Cl)=C1,-929.8928669114,4.7107973872,3238.813241728,1586.4784597274,0.1353058321,2.2206299496,0.1568663066,0.098108816,-0.2549751226,-0.0587574907,296.4917,1656.7820510737,0.4552606569,-0.4301936572,0.0253289906,-0.2341158783,1.9985745377,-0.4022623013,113.7251625675,65.5780374777,0.0266975661,-0.2087161034,1.9986154623,0.6650316294,-0.1776016251,0.4940009891,0.0038420943,0.2061474915,28.6238767581,44.0840889035,0.005401934,1.0368542578316073
COC(=O)C1=C(I)C=CC(F)=C1,-569.5799971045,5.0503556945,2677.3333522353,1546.6945448591,0.1363352551,2.2790221981,0.1542407497,0.0988316523,-0.2530724021,-0.0554090974,280.0371,1492.5664860647,0.3747740498,-0.422272951,0.0254586497,-0.2326121151,1.9985824953,-0.4093122263,103.9461196603,71.1320584892,0.0263425886,-0.2211728943,1.9986137523,0.6653055413,-0.1635536627,0.4674036253,0.0056778849,0.1962247456,28.6535855082,44.2443968135,0.005356285,1.9325011585282676
COC(=O)C1=C(I)C=CC(F)=C1C,-608.839497,5.4358,2896.4174,1591.9795,0.165676,2.21885,0.144905,0.105675,-0.25058,-0.03923,294.0639,1736.705,0.364904,-0.319654,0.03041,-0.25239,1.99871,-0.424112,93.8263,74.4741,0.02705,-0.22181,1.99859,0.6698395217,-0.203856,-0.03328,0.0242,0.189101,27.8201,45.2858,0.00542,1.7157405707703333
COC(=O)C1=C(I)C=CC(O)=C1,-545.5732705071,5.5268054459,2693.4421325254,1573.238305691,0.1493407707,3.4602170069,0.1432194966,0.0941898135,-0.2374093101,-0.049029683,278.046,1666.6790314887,0.302752641,-0.3801050434,0.0271158855,-0.208625881,1.9986150069,-0.4185900612,90.4668396249,77.2963990108,0.0259689433,-0.2323030293,1.9986,0.6650042236,-0.1826778775,0.2336416638,0.0112506541,0.1763226351,28.2564920468,44.9610271178,0.0053301324,0.9521636111825554
COC(=O)C1=C(I)C=CC(OC)=C1,-584.8112773589,6.2441258516,3333.379904218,1649.365662179,0.1788077965,4.0215824125,0.1422030883,0.0933029784,-0.2355060667,-0.0489001099,292.0728,1508.376417536,0.3143876129,-0.3918784817,0.0267611031,-0.2021601803,1.998599766,-0.4187376966,90.8862097933,76.5593346012,0.0259818948,-0.2299549037,1.9985975473,0.6647009377,-0.18914576,0.2656546142,0.0088911016,0.1756522356,28.2916392568,44.977024802,0.0053262283,0.18884269867489611
COC(=O)C1=C(I)C=CC=C1Br,-3041.019828,5.0446,3191.2639,1344.0965,0.134861,3.1164,0.15387,0.10587,-0.25974,-0.048,340.9427,1536.111,0.470966,-0.339241,0.02972,-0.2515,1.9987,-0.419606,105.9769,67.0512,0.02773,-0.20512,1.99859,0.6675582127,-0.215358,0.064325,0.02317,0.207092,28.523,44.621,0.00552,2.1747245464550256
COC(=O)C1=C(I)C=CC=C1C,-509.667106,6.2006,2460.387375,1578.4835,0.172972,3.033025,0.145675,0.108175,-0.25385,-0.0375,276.0734,1458.90175,0.492764,-0.32102275,0.03003,-0.24645,1.99871,-0.413709,97.659225,67.68195,0.02717,-0.20039,1.9986,0.6697608559,-0.23909075,-0.00889725,0.02501,0.17454,27.454575,45.3422,0.00532,1.1078035330841878
COC(=O)C1=C(I)C=CC=C1Cl,-929.890207,4.9282,2710.703425,1432.7715,0.135089,3.1248,0.153365,0.107355,-0.26072,-0.04601,296.4917,1524.93825,0.470416,-0.330052,0.02979,-0.25668,1.99871,-0.413203,106.6952,67.0109,0.02766,-0.20509,1.9986,0.6690528634,-0.210059,0.061365,0.02425,0.207107,28.2305,44.6922,0.0055,-0.520713623665777
COC(=O)C1=C(I)C=CC=C1F,-569.578657,6.1336,2438.4952651246,1411.9733842189,0.1362695032,3.0233,0.1521174841,0.1063075477,-0.2584250318,-0.0458099364,280.0371,1351.8568937555,0.5352920827,-0.3337539173,0.02976,-0.2561749682,1.99873,-0.416234446,111.8040548603,65.4404171658,0.02714,-0.1987599364,1.99863,0.6644902454,-0.1836942925,0.0479287203,0.025,0.1975693633,28.289852861,44.6800503179,0.0055,1.9865400594164213
COC(=O)C1=C(I)C=CC=C1O,-545.5772478584,3.5310364485,2494.2891697409,1437.024457453,0.149401659,2.9841639705,0.1484455652,0.0936360429,-0.2420816081,-0.0548095223,278.046,1491.5360042839,0.6406243291,-0.4367992396,0.0272309561,-0.2383503771,1.9986628318,-0.4153894547,112.3510776347,61.7930078215,0.0266826145,-0.1773487157,1.9986587128,0.6668863577,-0.1906795807,0.2638554025,0.0069066497,0.1814081469,29.0697021431,44.0055050476,0.0052156637,1.1119901330349768
COC(=O)C1=C(I)C=CC=C1OC,-584.8101798437,14.2196255117,2875.429981814,1791.7457892171,0.1786567278,4.6235003739,0.1409543459,0.1026614067,-0.2436157526,-0.0382929391,292.0728,1629.4292555544,0.5972893411,-0.3320992806,0.0317079852,-0.2851686789,1.9987590341,-0.4289124885,102.6031909331,68.4772003766,0.0272161366,-0.1968188422,1.9986002415,0.6649348611,-0.234600529,-0.2483335059,0.0177907155,0.1774317514,27.5206024837,45.5377841271,0.0054392756,2.3355252320013236
COC(=O)C1=C(N)C(I)=CC(=C1)C(F)(F)F,-862.5266944304,4.289903669,4709.1399101473,1848.3708813961,0.1704369318,3.1029722214,0.1442092963,0.0867030762,-0.2309123724,-0.0575062201,345.0595,2053.502946559,0.1729179976,-0.4836924505,0.0275112784,-0.266349699,1.9986606392,-0.4891458174,60.424260192,79.5770333449,0.0263968039,-0.278369785,1.9986506392,0.6523692289,-0.2104065099,0.2412000579,0.0055674431,0.1878017856,25.3546060771,47.3214633764,0.0053448863,-0.1535995398367116
COC(=O)C1=C(N)C(I)=CC(Br)=C1,-3096.3388000742,1.8318076899,4595.1371901933,1483.8686884884,0.153402,2.1683853183,0.139626792,0.0819652884,-0.2215920803,-0.0576615036,355.9573,1681.0480649628,0.2164034728,-0.4777545375,0.0270910356,-0.2696081129,1.9986605133,-0.4811741609,60.1680904959,79.7545934327,0.0260202566,-0.2733235114,1.9986502566,0.6530494504,-0.2206405429,0.2129106629,0.0057110719,0.1855254366,25.6293573389,47.2583568814,0.0053582035,-2.014202206040933
COC(=O)C1=C(N)C(I)=CC(Cl)=C1,-985.2096998355,2.2799327237,3805.0171557439,1689.0585669976,0.1535360268,2.169174474,0.1399527519,0.0822707705,-0.2222235224,-0.0576819814,311.5063,1872.6294690743,0.2285963048,-0.4730901925,0.0270742281,-0.2672955744,1.998660604,-0.477452847,61.2831662749,79.8940503853,0.025970302,-0.2727215467,1.99866,0.6543518566,-0.2170749574,0.2166093071,0.0056926842,0.1852419407,25.5324830929,47.2492521881,0.005347886,1.0489657051852757
COC(=O)C1=C(N)C(I)=CC(F)=C1,-624.8946295281,2.1457667235,3323.1277426473,1802.4923535569,0.1545756894,1.9688631039,0.1381992282,0.0815403223,-0.2197395505,-0.0566589059,295.0517,1131.8661735248,0.2930606407,-0.4692396776,0.0269460322,-0.2633648855,1.9986804309,-0.4774950797,64.7290222031,79.5013543145,0.02572,-0.2707464292,1.9986704309,0.6539110327,-0.2129811835,0.2121739961,0.0057855114,0.1803862719,25.3775368763,47.202497068,0.0053669839,1.1277857076832705
COC(=O)C1=C(N)C=C(C(I)=C1)C(F)(F)F,-862.5206899937,3.0771817053,4749.97023594,1823.764314051,0.1703248853,4.5639164316,0.1418967267,0.0804443678,-0.2223410945,-0.0614523589,345.0595,1527.3131719376,0.0162775333,-0.4131323648,0.0278180603,-0.1640364876,1.9985797575,-0.4532145083,75.9421858775,88.7040129689,0.0272890301,-0.2664793904,1.9985795151,0.6813595288,-0.1769101448,0.2963501259,0.0051495151,0.184219223,28.526326989,45.4489322454,0.0057604849,-0.2608123011347938
COC(=O)C1=C(N)C=C(OC)C(I)=C1,-640.131706103,5.5321404843,3941.392804811,1718.622769947,0.1972435645,3.1523455235,0.1260567839,0.0878064493,-0.2138632332,-0.0382503346,307.0874,1905.7456371925,-0.1382963677,-0.4670927936,0.027664457,-0.2184644744,1.9986032161,-0.5155810412,47.0420485193,94.5135512713,0.0266883919,-0.3208048071,1.998579732,0.649323157,-0.2000083651,0.2253455832,0.0064758669,0.1547637926,25.681137335,47.9162368552,0.005630268,-0.2143591062663477
COC(=O)C1=C(N)C=CC(I)=C1,-525.7259664414,3.3286311578,2989.3506521246,1580.5360147915,0.1619474584,1.8953442489,0.132184476,0.0834798888,-0.2156643649,-0.0487045872,277.0612,1630.9708387741,0.0784566443,-0.3924852347,0.0278172054,-0.1715285603,1.9986193013,-0.4374790512,63.9586040933,85.0903315454,0.026937904,-0.278605067,1.9986096507,0.6253438646,-0.25822012,0.2326481948,0.004718952,0.1324795872,28.7863922371,46.2321890614,0.0053206987,3.8397737838051547
COC(=O)C1=C(N)C=CC=C1I,-525.7146621852,7.5504748086,2458.2561355725,1674.0786488641,0.1619710829,2.6731909744,0.1340687667,0.0875216536,-0.2215904203,-0.0465471131,277.0612,1675.0573247827,0.7120129362,-0.4232062626,0.0275687304,-0.2600759073,1.9986872928,-0.4180602483,101.6346912571,62.6906665973,0.026172571,-0.1734834318,1.9986486464,0.6705492471,-0.2157963829,0.0342320595,0.0091692551,0.1619687792,29.0532290849,44.19872039,0.0050257188,0.9730355975286524
COC(=O)C1=C(O)C(I)=CC(Br)=C1,-3116.20453627,2.5441440613,4559.4228800098,1751.7450937626,0.1408507644,4.099447721,0.1543653766,0.0872726966,-0.2416380733,-0.06709268,356.9421,1492.1298644442,0.2499216526,-0.4930824582,0.0281011558,-0.2861302367,1.9986300888,-0.4927979956,79.0635081598,76.3815873968,0.0273408863,-0.2895283527,1.9986300887,0.647277782,-0.176383675,0.2951344324,0.0057791248,0.2045828823,26.5728221409,46.3580225082,0.0057493788,2.0527414325181796
COC(=O)C1=C(O)C=C(I)C(Cl)=C1,-1005.0730292881,1.9968991378,3842.7835113377,1481.91148443,0.1409652966,3.7526025224,0.1559006276,0.089832639,-0.2457332666,-0.0660679887,312.4911,1639.6672619324,0.5929357242,-0.4298890542,0.0295517696,-0.321161734,1.9985298526,-0.3967062141,99.4911332522,55.1304904464,0.029020885,-0.227346531,1.9985298526,0.6546570172,-0.1862741963,0.2133355448,0.0057202949,0.2229698387,28.5627849734,44.1384937386,0.0054702948,1.1778779296716113
COC(=O)C1=C(O)C=C(I)C=C1,-545.5920191481,2.4490916085,3227.9890614904,1124.1748227662,0.1494416566,4.147580324,0.1531256949,0.0939070345,-0.2470327294,-0.0592186604,278.046,991.5994018123,0.7701866698,-0.4417151663,0.0276615067,-0.299793108,1.9987098631,-0.4030585104,115.9613891273,56.0176440661,0.0274806853,-0.1957960048,1.9986798631,0.6266519836,-0.2843576471,0.1734899439,0.0056502739,0.1664281743,29.3630783941,44.5205122895,0.0053102737,0.2377073866943129
COC(=O)C1=C(O)C=CC(I)=C1,-545.5914373871,4.1169637298,2974.3130800151,1571.1804878536,0.1495515862,2.392105352,0.1483386505,0.0889622003,-0.2373008508,-0.0593764502,278.046,1344.8429547714,0.176992722,-0.4026988147,0.0278682409,-0.1776607894,1.9986198534,-0.4339538402,79.6832470485,79.1720648114,0.0272989739,-0.2671158912,1.9986298534,0.626328091,-0.2355161968,0.3409548569,0.0039494144,0.1529455132,29.3113848625,45.537025127,0.0053704398,1.53038610002795
COC(=O)C1=C(OC)C(I)=CC(Br)=C1,-3155.4237024682,4.7633193233,4993.6989617372,1955.0966303096,0.1700394393,2.3533867161,0.1585906647,0.0954893931,-0.2540800578,-0.0631012716,370.9689,1976.9087919836,0.286049529,-0.4755938989,0.0276098266,-0.257790636,1.9986,-0.4746598381,82.9296815847,64.9437046258,0.0275267052,-0.2652620809,1.9986057803,0.6689250883,-0.1777442311,0.3644686648,0.0051118497,0.2087650636,27.1210410386,45.8263476883,0.005572659,1.154720846231947
COC(=O)C1=C(OC)C=C(C)C(I)=C1,-624.0754344576,7.2847573019,3910.8750081365,2003.4750418646,0.2082643377,4.8594827931,0.1422681912,0.0930762737,-0.2353444649,-0.0491919175,306.0996,1492.7063393227,0.156261831,-0.4358181659,0.0267116075,-0.158694141,1.9985545114,-0.4672300004,65.6472994374,73.8142469074,0.0262627785,-0.2479944788,1.998542598,0.6598213118,-0.2488283758,0.3075198613,0.0044093113,0.1495168654,25.7618178569,46.7291052448,0.005149807,0.691305567074522
COC(=O)C1=C(OC)C=C(Cl)C(I)=C1,-1044.2971609527,5.078877663,4295.0065783654,1692.354879495,0.1702363581,4.5101953374,0.1508123073,0.0921857025,-0.2429980097,-0.0586266048,326.5179,1637.2984394538,0.0174944391,-0.3863364374,0.0294989147,-0.2181308631,1.9984593968,-0.4223893853,65.1036970479,76.2388856153,0.0290205317,-0.2914451991,1.9984503352,0.6551061755,-0.1528290476,0.3365495657,0.0070770377,0.2086594299,28.4822159858,45.1862421215,0.0055279911,1.2356063956159578
COC(=O)C1=C(OC)C=C(F)C(I)=C1,-683.9869202159,10.7819335454,3822.0581750798,1650.2879200346,0.1715003961,4.2665324959,0.1454174335,0.0954518194,-0.2408692529,-0.0499656142,310.0633,1633.6490756894,0.008566554,-0.4384362299,0.0321765112,-0.3355904859,1.9986447157,-0.5499546102,67.182022783,90.9143009148,0.02731725,-0.3475680858,1.998532725,0.6424724855,-0.1547552609,-0.063539583,0.0227517355,0.2000709265,26.5533708518,46.9096753848,0.0060799448,1.1671205915167668
COC(=O)C1=C(OC)C=C(I)C(Cl)=C1,-1044.2958976794,4.6675369584,4305.5858036885,1637.5842087459,0.1703010266,3.632132232,0.1526519132,0.0933416217,-0.2459935349,-0.0593102914,326.5179,1940.6286378431,0.5637458756,-0.4206862442,0.0307348299,-0.3157655581,1.9985171989,-0.4038161701,94.8652288264,56.9940040967,0.0296525581,-0.2262194057,1.99851,0.6553281124,-0.1894156556,0.1546844696,0.0080991159,0.221670179,28.5621081034,44.2147297047,0.0054476705,1.4508486032629497
COC(=O)C1=C(OC)C=C(I)C(N)=C1,-640.115861945,4.3298819082,3927.6230447291,2081.795972766,0.1970748918,3.2814200445,0.1308239494,0.0811623579,-0.2119863072,-0.0496615915,307.0874,1778.5469455099,0.4989396388,-0.4553127099,0.0282428786,-0.2956503936,1.9986648787,-0.465474935,75.3998610375,73.0560406999,0.0262846807,-0.2362671548,1.99863,0.6537153674,-0.2705478876,0.0597421389,0.0092254917,0.1668553334,24.9896764893,47.1021557919,0.0053346504,-0.4098933476103642
COC(=O)C1=C(OC)C=C(NC(C)=O)C(I)=C1,-792.6243794113,6.8027356668,5691.213897435,1893.834593028,0.2383396651,3.2332215467,0.1433243713,0.0906901024,-0.2340144736,-0.0526342689,349.1246,1883.5224170696,-0.0273881743,-0.3759070137,0.0309701971,-0.2596499643,1.9987357239,-0.5093545283,46.8714662878,89.9443725295,0.0262927521,-0.2836618393,1.9985999996,0.6539258978,-0.2168681861,-0.1659575145,0.019968844,0.187271487,25.192748311,47.6075724963,0.0051000067,1.071522214284201
COC(=O)C1=CC(=C(I)C=C1)N(=O)=O,-674.7512487985,7.6653958906,3908.2453157587,1513.6326610183,0.149098554,5.2819418777,0.1830557549,0.086691151,-0.2697469059,-0.0963646039,307.0442,1616.8137117622,0.5175088107,-0.4546377889,0.0261,-0.2822118714,1.99854,-0.4084035885,127.2817726743,62.6641161769,0.02795,-0.2258383466,1.99859,0.6633730735,-0.1361843998,0.5372591338,0.0035690643,0.2679936613,28.9482413557,43.1084116986,0.00568,0.25689468813545924
COC(=O)C1=CC(=CC(I)=C1)C(=O)OC,-698.0762570225,7.4486587283,4803.9549540381,1974.5796678885,0.1910035014,3.058939298,0.1655015325,0.0961987448,-0.2617002772,-0.0693027877,320.0832,1769.2875624603,0.3919751438,-0.4455366662,0.0272597228,-0.2069592924,1.9986240913,-0.4406706894,103.4118979942,64.1747238504,0.0282498152,-0.236448214,1.9986578902,0.6254500414,-0.2344090578,0.5386992712,0.0028284752,0.1822858755,29.9236084313,44.4777690857,0.0054159087,0.26834008453459823
COC(=O)C1=CC(=CC(I)=C1)C(F)(F)F,-807.2141177334,7.8917055877,4437.9281368862,1692.0062595867,0.1521924916,2.7231947301,0.1649450836,0.0989332503,-0.2638783339,-0.0660118334,330.0449,1639.8133708108,0.4165899898,-0.4463646231,0.0272194162,-0.2175715908,1.9986240833,-0.4346170458,108.3018071912,63.4465402969,0.0284367497,-0.2317627518,1.99866,0.6257401141,-0.2212831442,0.5669516358,0.0027744998,0.1910939778,30.2507667784,44.2222841586,0.00545,2.7828694889062593
COC(=O)C1=CC(=CC=C1I)C#N,-562.5723163838,10.7848224519,3185.5867930488,1322.7921905931,0.1441421126,4.328746816,0.1686435299,0.0961254005,-0.2647689304,-0.0725181294,287.0564,1541.1018074922,0.5808793893,-0.4775454182,0.0240514759,-0.3019626383,1.99858,-0.3978309793,129.5843580095,55.9780547967,0.0271159787,-0.1896736646,1.99864,0.6657625363,-0.1900344485,0.5868403009,0.0034451025,0.231022784,28.4481555332,43.1652818567,0.0054439262,2.1295865759413544
COC(=O)C1=CC(=CC=C1I)C(F)(F)F,-807.20688189,7.3578558634,4243.9658181807,1802.985230825,0.1521786342,2.6288423874,0.1625857418,0.101081599,-0.2636673408,-0.0615041428,330.0449,1457.7645327112,0.5366071496,-0.4569184808,0.0243423925,-0.271159999,1.9985752168,-0.3982761025,121.0915478923,59.0327800502,0.0268580386,-0.1938781975,1.99863,0.6660500337,-0.1778161766,0.5534717254,0.0036007913,0.2138908083,28.7950987802,43.6008245529,0.0053817473,1.4142382184808107
COC(=O)C1=CC(Br)=C(F)C=C1I,-3140.1915443823,2.7174228003,4452.7410892309,1652.0523255246,0.1277360706,2.5184534929,0.1574471501,0.0995746215,-0.2570217716,-0.0578725286,358.9332,1601.1213790942,0.5470770586,-0.4264630489,0.0255931584,-0.2421292655,1.9986096406,-0.4022316566,124.3993957961,62.8066419012,0.026891091,-0.1966841348,1.99864,0.66459133,-0.1622695099,0.4399439525,0.0076184762,0.2270323495,29.6548100707,43.3030189372,0.0054571501,0.09514614637735264
COC(=O)C1=CC(Br)=C(I)C=C1,-3041.0271063656,5.6026982755,4158.142062556,1616.7525172538,0.1350448528,2.9772045983,0.1623184266,0.0990830458,-0.2614014724,-0.0632353807,340.9427,1202.6996299085,0.3752561927,-0.3369389184,0.0302892385,-0.2643859906,1.99854,-0.4137831205,91.9189897852,53.7304382901,0.02934,-0.2445346698,1.99849,0.6567630241,-0.1875281187,0.0811171354,0.0220160917,0.2246960606,28.7267064955,43.5698457237,0.00558,0.8942412144355767
COC(=O)C1=CC(Br)=CC(C(=O)OC)=C1I,-3268.6708934135,4.7185932803,6116.3069145624,1911.2710155978,0.1820125913,2.5111764705,0.1587736539,0.0992848558,-0.2580585096,-0.0594887981,398.9793,1857.2251248083,0.4442388462,-0.4023254784,0.0256633654,-0.1716212018,1.99854,-0.4059384423,116.3516870306,67.4483148928,0.0266187981,-0.1906929807,1.9985642788,0.7058540991,-0.132766476,0.4766126996,0.0058926442,0.2466478077,26.7438192361,44.0082870147,0.0053986058,-0.286801430244199
COC(=O)C1=CC(C)=C(I)C=C1,-509.6768731109,5.354714848,3365.1481281332,1500.3719282964,0.1732433042,2.2699358235,0.1552818235,0.1004366302,-0.2557184537,-0.0548451933,276.0734,1648.3336271335,0.5321036485,-0.3401642538,0.0289351933,-0.2477990081,1.99871,-0.4295494593,94.0139000429,54.4076019815,0.0262548067,-0.2015603866,1.9986,0.6609502832,-0.2782747894,-0.0208813013,0.0259884537,0.1623400875,25.2851382027,45.8585747698,0.00514,-0.09464007075375624
COC(=O)C1=CC(COC2=CC=C(I)C=C2)=CC=C1,-815.6042899316,13.2227936836,8294.590009549,2339.1339128185,0.2652798651,3.0999528154,0.1417682773,0.0906977113,-0.2324659886,-0.051070566,368.1704,2400.3411630795,0.3264949166,-0.3363551153,0.03028381,-0.2031738637,1.9986933855,-0.4105935872,79.6222569637,76.7796653997,0.0267185391,-0.2566260244,1.99863,0.6262738347,-0.2646294846,0.1176961622,0.014587489,0.1323145293,29.1136235727,45.991050927,0.0052728032,0.914262153493857
COC(=O)C1=CC(Cl)=CC(I)=C1,-929.9000926654,6.1342200609,3579.1302535624,1484.5288042765,0.1353161863,2.4304609468,0.1626518824,0.0985154183,-0.2611673007,-0.0641364641,296.4917,1640.4409936971,0.479108943,-0.4324661279,0.0276314444,-0.2198585634,1.9986447908,-0.4238663197,107.4286161941,63.9380143697,0.0280979084,-0.2262160852,1.99866,0.6277138159,-0.2294885786,0.4607254285,0.0035347908,0.1876810371,30.3394476701,44.2654722181,0.0054452092,2.735570403199181
COC(=O)C1=CC(F)=C(I)C=C1,-569.5874251423,6.8747035458,3277.3920178296,1381.9096263657,0.1364647141,2.7020442281,0.1603016662,0.099504522,-0.2598061882,-0.0607971441,280.0371,1569.6642508382,0.3775356685,-0.5524141521,0.0268961912,-0.3779590471,1.9985552382,-0.5087857293,96.4986590771,71.5606487006,0.02728,-0.3034271441,1.99859,0.6438535611,-0.187646327,0.4631486154,0.0055209529,0.2131971435,25.8992434467,46.1478331453,0.00605,2.5934737508387506
COC(=O)C1=CC(F)=C(N)C(I)=C1,-624.8953593649,8.5423001294,3475.780869912,1480.6705335576,0.1547708735,2.9114675257,0.1366899205,0.0924902384,-0.2291801589,-0.0441996821,295.0517,1480.3739736641,0.1525078418,-0.3602127304,0.0315401589,-0.2959282264,1.9987950795,-0.4856401646,66.1767885717,82.2973471538,0.0259107947,-0.2790725366,1.9986450795,0.6522233773,-0.2097671418,-0.2840806479,0.0176398411,0.1805807998,25.325585506,47.2013237763,0.00545,0.6103500694450366
COC(=O)C1=CC(I)=C(Br)C=C1,-3041.0273065389,5.1115485779,4340.7626959245,1795.1898499104,0.1350754865,2.9186552614,0.1620325993,0.0988625834,-0.2608951828,-0.0631700159,340.9427,1683.802535545,0.2201422866,-0.360033283,0.0306499364,-0.2802514305,1.99853,-0.4360161671,81.5268003894,60.4156602996,0.0297199364,-0.2598103974,1.99847,0.6576468186,-0.164492558,0.0996390707,0.0224601113,0.2182985468,29.2831263848,43.7041130335,0.0055550079,2.2348754031920572
COC(=O)C1=CC(I)=C(C)C=C1,-509.6771537698,7.4052478805,3194.6109552563,1484.6064574842,0.1732237222,2.3492193343,0.1538735317,0.1009394841,-0.2548130158,-0.0529340476,276.0734,1730.8133228156,0.3655215706,-0.4523275239,0.0261097619,-0.1862804757,1.9985853175,-0.4521325954,82.9479849369,61.5221278099,0.0265778572,-0.2191409523,1.99859,0.6621315197,-0.2543805238,0.4563306821,0.0031506349,0.1556070475,25.7459269787,46.036374601,0.00511,-0.3184900811993341
COC(=O)C1=CC(I)=C(C)C=C1C,-548.9337283713,5.9611151456,3509.5523770508,1999.6081943198,0.2026564551,2.6703772527,0.1498966307,0.0988176705,-0.2487143011,-0.0510789602,290.1002,1864.8216001067,0.3268243056,-0.4497994679,0.0264484943,-0.1732075356,1.998555233,-0.459860509,76.6134914516,65.16032112,0.0265070966,-0.2252475287,1.998555233,0.6610709644,-0.2657101729,0.402419383,0.0034604659,0.1502341945,25.7064139082,46.4032037163,0.005114767,1.8197442260455012
COC(=O)C1=CC(I)=C(C)C=C1F,-608.8457178479,7.9284015789,3435.0222664998,1624.0371513455,0.1659201494,2.6585749767,0.1542494861,0.0979747194,-0.2522242055,-0.0562747667,294.0639,1570.9747046743,0.2395203279,-0.4508910176,0.0262522245,-0.1845289317,1.9985651589,-0.4593428067,79.6797550429,68.7058678873,0.02661643,-0.2389714942,1.99857,0.6615696104,-0.2210706498,0.4494685679,0.0033403178,0.1696219263,26.0214379309,46.0925575386,0.00521,0.649976724431274
COC(=O)C1=CC(I)=C(C=C1)C(=O)OC,-698.068228171,6.4786025703,4811.5411155301,1766.0736610387,0.1909650812,3.1797985326,0.168116573,0.0923847782,-0.2605013512,-0.0757317948,320.0832,1646.1408640404,0.4503518324,-0.4502309071,0.0252955039,-0.2232886489,1.9985732295,-0.419981014,109.727847224,64.0493169157,0.0270670356,-0.2045623368,1.9986168583,0.6666400638,-0.1843484134,0.5928950453,0.002632123,0.2033294319,28.8689610536,43.8730736814,0.0053357512,1.93446864968581
COC(=O)C1=CC(I)=C(C=C1O)N(C)C,-679.3801092695,5.774114758,4443.4418617389,1937.0046184061,0.2272362407,1.8992842256,0.1376903727,0.0857798887,-0.2234702614,-0.051910484,321.1142,1850.7681041137,-0.0405206187,-0.4138860643,0.0281891514,-0.2197107961,1.99867,-0.4663328693,69.9749544734,80.7559500384,0.0263295841,-0.2757717126,1.9985898614,0.6786402783,-0.2026253255,0.0921266692,0.0103223568,0.1587228816,26.5196494892,46.3563538887,0.0052652158,-0.0468013466138279
COC(=O)C1=CC(I)=C(Cl)C=C1,-929.8987724884,5.4119746182,3571.7359798192,1278.0633396404,0.1352240393,3.0487282248,0.1618821263,0.0996988982,-0.2615810245,-0.0621832281,296.4917,1613.7282107393,0.2352979046,-0.3303695097,0.0307925193,-0.294639143,1.9985646456,-0.4094319472,83.848212435,63.7735932986,0.0293471649,-0.2623995296,1.9984946456,0.6552925274,-0.1585405528,0.0828949671,0.0238810245,0.2163969871,28.464222165,44.4659371134,0.0054753544,2.688798946482584
COC(=O)C1=CC(I)=C(Cl)C=C1C,-969.15557286,7.2748901845,3899.251482325,1644.773890949,0.1647596602,3.6202649585,0.1580973126,0.0978740311,-0.2559713437,-0.0602232815,310.5185,1744.1607567695,0.1884230253,-0.3268648649,0.0313233204,-0.2865777015,1.9985446641,-0.4161395428,77.1003643004,67.6855452655,0.0292519767,-0.2693901556,1.99846,0.6548454478,-0.1677220732,0.0395155212,0.023264703,0.2115283943,28.3841697319,44.8563032875,0.0054953359,0.7648642928892909
COC(=O)C1=CC(I)=C(Cl)C=C1N,-985.2093573208,2.5685401832,3822.3912511444,1582.0816807256,0.1534257499,3.1559094997,0.1379641558,0.0834445712,-0.2214087269,-0.0545195846,311.5063,1487.4794122288,-0.1435464065,-0.3844056509,0.029109079,-0.203972632,1.9984698465,-0.4286984076,51.0249644001,84.9564781181,0.028549386,-0.3098012731,1.998459693,0.6548700717,-0.1622388709,0.2925989317,0.00488,0.1894107116,28.2461349389,45.8124960287,0.005480307,1.7481346599861074
COC(=O)C1=CC(I)=C(F)C=C1,-569.5882880737,5.4951096496,3103.5314507491,1658.1151475792,0.1365179634,2.7096517657,0.1565398124,0.1027849978,-0.2593248102,-0.0537548146,280.0371,1503.3495439463,0.2211315324,-0.4441517195,0.0312014828,-0.3593003394,1.99867,-0.5318894364,86.0066423403,78.4543710583,0.0276318535,-0.3193974006,1.99858,0.6430086422,-0.1613685931,0.0421621492,0.026561849,0.2073670612,26.4564109871,46.2990552032,0.0060448146,1.0406670293219054
COC(=O)C1=CC(I)=C(F)C=C1C,-608.8449461652,7.3408384012,3418.9325799373,1565.7717655596,0.1660153962,3.2580902878,0.1528143538,0.1010256462,-0.25384,-0.0517887076,294.0639,1760.8496908617,0.1751075595,-0.4396880254,0.0317657415,-0.3509701271,1.99865,-0.5388339279,79.5312618525,82.4341921563,0.0275466314,-0.3259677331,1.9985451483,0.642065818,-0.1700553602,-0.0030725678,0.025833072,0.2025647055,26.4234902537,46.6286169499,0.00605,1.1057491505656216
COC(=O)C1=CC(I)=C(N)C(=C1)N(=O)=O,-730.0726700691,9.6134247243,4280.4938011875,1648.2683098072,0.1672014473,3.5151603989,0.1683856172,0.0733984938,-0.241784111,-0.0949871234,322.0588,1668.5575996097,0.1186382874,-0.4866150723,0.0276629218,-0.2334532506,1.9986642922,-0.5044051004,63.3260886982,77.0156109881,0.0268100453,-0.2818211439,1.9986642922,0.652971626,-0.1884240085,0.3217408575,0.00504,0.2132024861,25.724833294,46.6352385114,0.00534,1.3285986746309653
COC(=O)C1=CC(I)=C(N)C(Br)=C1,-3096.3387349531,6.3321335221,4624.9699459743,1744.9567823477,0.1535001406,2.7568826752,0.1382078906,0.0930827344,-0.231290625,-0.0451251562,355.9573,1650.4210397961,0.1634404234,-0.364364187,0.030640625,-0.2751570325,1.9987851562,-0.4807903428,60.8032798926,81.5501872213,0.0261164062,-0.2729210939,1.9986351562,0.6535741334,-0.226163546,-0.2156361723,0.0161768748,0.1853272661,26.4606234484,46.6956437552,0.00534,-0.041198581596396
COC(=O)C1=CC(I)=C(N)C(C)=C1,-564.9843896165,10.7109127106,3560.5534459342,1603.9760325134,0.1915934874,3.9112069556,0.1307947881,0.0928594703,-0.2236542584,-0.0379353178,291.088,1730.6037910841,0.160980714,-0.3476684867,0.0314002119,-0.2877558645,1.99878,-0.4755215893,53.2926493221,82.3571543108,0.0258559535,-0.2725915037,1.99863,0.6533983638,-0.2539850383,-0.3100580231,0.0176546822,0.155087151,24.9155302795,47.7574535879,0.00521,0.5497761965589159
COC(=O)C1=CC(I)=C(N)C(I)=C1,-536.526734,2.26,3523.609,1457.775,0.153089,2.7961,0.144535,0.087545,-0.23208,-0.05699,402.9578,1291.172,0.171015,-0.394567,0.02927,-0.24797,1.99875,-0.480368,58.7946,81.2197,0.0262,-0.27027,1.99864,0.654657017,-0.23967,-0.034934,0.01199,0.183096,26.7586,46.5004,0.0053,0.9366839914203807
COC(=O)C1=CC(I)=C(N)C(OC)=C1,-640.1266807545,12.7496866495,3977.3769465049,1794.5450835774,0.1972385523,3.5022780309,0.128672197,0.0891914825,-0.2178636795,-0.0394807144,307.0874,1597.7354235295,0.201244566,-0.3696509808,0.0315093269,-0.3158877207,1.9987891371,-0.4915969022,58.8796367082,83.4425156053,0.025763599,-0.2766897778,1.9986343766,0.6524935585,-0.2380053623,-0.3410871724,0.0170345391,0.1605675628,25.1449554242,47.6335384355,0.0053415812,0.8761552953686343
COC(=O)C1=CC(I)=C(N)C=C1Cl,-985.2031242234,7.6934933693,3744.438534778,1444.6742570398,0.1536071998,3.0882122382,0.1386488692,0.0932606948,-0.231909564,-0.0453881744,311.5063,1728.1913625446,0.0840934022,-0.3451490788,0.0316746957,-0.286935241,1.99875,-0.4777871124,60.4159154927,84.7300819464,0.0261577384,-0.2863035695,1.9985953043,0.6525987016,-0.2249744576,-0.2511976045,0.0186116531,0.1811153842,25.1313197052,47.5457325207,0.00541,0.7332659613157119
COC(=O)C1=CC(I)=C(N)C=C1OC,-640.1231635412,11.1213696688,3864.9914647967,1856.9774380647,0.1970308889,4.6092638111,0.1290934978,0.093019059,-0.2221125569,-0.0360744388,307.0874,1642.7079173918,-0.0553584052,-0.3499929005,0.0314689835,-0.2807822229,1.9987405951,-0.4911729937,44.0342118319,92.8929232809,0.0255555032,-0.3033296967,1.9985807887,0.6518022064,-0.2363023177,-0.2663717105,0.0192777005,0.155736062,24.8125444222,48.2066626532,0.0053197024,1.0528612745138088
COC(=O)C1=CC(I)=C(NC(C)=O)C=C1,-678.2250220332,5.8676913408,5003.5189339471,1969.1352292566,0.2032426895,2.30773191,0.1502320048,0.0945256246,-0.2447576294,-0.0557063802,319.0984,1995.568533384,0.175884314,-0.3748895348,0.0307774293,-0.2719965402,1.99877164,-0.4934637757,62.8418701496,77.9327457334,0.0265586444,-0.2563615306,1.9986417588,0.6556930816,-0.2231015669,-0.183760463,0.0183374867,0.1934209812,25.1489199849,47.0101157172,0.0050422227,1.6856819701130688
COC(=O)C1=CC(I)=C(NC(C)=O)C=C1Cl,-1137.7023276451,3.6484538716,5617.3725637232,2109.0034850047,0.1952780261,5.4308065236,0.1553803093,0.0937753558,-0.2491556652,-0.0616049535,353.5435,1864.4660845144,0.1398711886,-0.3965885342,0.0300260451,-0.2471420738,1.9987151523,-0.4937850178,67.1897885908,80.2426880112,0.0269981497,-0.2628866282,1.9986152746,0.6547129544,-0.2060997677,0.0117054428,0.0189676384,0.2139911716,25.544014272,46.8317363537,0.0051806081,0.09110957997529645
COC(=O)C1=CC(I)=C(O)C(I)=C1,-556.385138,3.5232,3510.5511,1825.807,0.14044,4.2481,0.15554,0.09618,-0.25172,-0.05936,403.9426,1576.833,0.238273,-0.426903,0.03002,-0.27637,1.99871,-0.490756,76.4375,77.5589,0.02745,-0.28457,1.99861,0.6482064191,-0.193002,0.098644,0.01186,0.203189,27.7647,45.6251,0.00565,1.9302257580121984
COC(=O)C1=CC(I)=C(O)C=C1,-545.5835502939,6.6705817023,3122.873524731,1449.5359350749,0.1495178479,1.8669823765,0.1463829655,0.1005765024,-0.246959468,-0.0458064631,278.046,1385.119869446,0.1749473653,-0.3824011221,0.0315328348,-0.3193619058,1.9987325794,-0.4992355536,62.145905603,80.1683979658,0.0266896701,-0.3058041611,1.9986055519,0.6499352251,-0.2176037953,-0.1411599738,0.0214817989,0.1864536078,24.7028033903,47.6286725829,0.0054336205,0.025446317695756226
COC(=O)C1=CC(I)=C(OC(F)F)C=C1,-783.1835344919,6.5055233359,4746.2812978591,1834.1493843827,0.1656127594,3.5751464267,0.1550312073,0.1009430447,-0.255974252,-0.0540881625,328.0538,1870.8410044151,0.2040330615,-0.4052753206,0.0314335645,-0.306465033,1.9986970313,-0.4958605246,82.0537553866,75.2598356908,0.028100805,-0.2774227238,1.9986066626,0.6515434435,-0.1650329993,0.0394492378,0.0245893288,0.2051826658,26.6558743055,46.0208205484,0.005663413,1.9446710550154163
COC(=O)C1=CC(I)=C(OC2=CC=CC=C2)C=C1,-776.3529064488,7.6517985818,6802.7401515147,1967.8388145546,0.2346407246,2.0586688431,0.1474787751,0.0996258158,-0.247104591,-0.0478529593,354.1436,2273.9549139421,0.1537135669,-0.385815118,0.0322259186,-0.3013765222,1.99872,-0.4971332128,75.3907115799,78.0764996375,0.0275965311,-0.2845691819,1.9986076531,0.6484705141,-0.1867573353,-0.0978306495,0.023661122,0.1884970787,25.8300458652,46.4947193118,0.00569,1.3723135263373871
COC(=O)C1=CC(I)=CC(=C1)C(O)=O,-658.8369440623,7.0393366031,4038.9776494985,1562.6965867297,0.1616278724,2.7475968296,0.1665489799,0.0958404488,-0.2623894287,-0.0707085311,306.0564,1645.3999862269,0.385977169,-0.4450782369,0.0272099071,-0.2095681583,1.9986224173,-0.4391370498,104.3352641545,63.9811367315,0.0282974473,-0.2374086464,1.9986575153,0.6268160262,-0.2299545768,0.5490280322,0.0027678748,0.1851093996,29.94044915,44.407042364,0.0054248023,0.5168882549286089
COC(=O)C1=CC(I)=CC(Br)=C1,-3041.0288170741,5.6006718164,4330.368923184,1711.7087677597,0.1351055556,2.438751094,0.1623748146,0.0979796293,-0.2603544439,-0.0643951854,340.9427,1700.9571391541,0.4772019906,-0.4342115659,0.027818151,-0.2213151407,1.99864,-0.4266546119,106.2464437246,63.8116690486,0.0281718535,-0.226408879,1.9986551854,0.6259294092,-0.2337095266,0.4217210384,0.0038051854,0.1882324301,30.4917695847,44.2306408665,0.00545,2.165613006740998
COC(=O)C1=CC(I)=CC(F)=C1,-569.5875472318,6.5802419106,3115.1834988402,1420.1701775828,0.1363345717,2.3499843905,0.1607072407,0.0990546799,-0.2597619206,-0.0616525608,280.0371,1357.5477820425,0.5089030794,-0.4343116327,0.0273642382,-0.2233417472,1.9986546799,-0.425137515,109.8651257653,64.1661806319,0.0277514789,-0.225499206,1.9986746799,0.6268193864,-0.2251012248,0.4700435892,0.0034546799,0.1819532482,30.139504024,44.328821191,0.0054353201,1.7168138697166064
COC(=O)C1=CC(I)=CC(F)=C1F,-668.7488789884,7.8008475386,3317.8432961281,1456.6190276895,0.1291607947,2.407641469,0.1602258493,0.0962884195,-0.2565142688,-0.0639374298,298.0276,1301.1008281362,0.3904997815,-0.4291687247,0.027513161,-0.2150359829,1.9986357312,-0.4303695606,104.2757422473,72.0067872613,0.027728774,-0.2437402808,1.99866,0.6273714784,-0.1984067574,0.4715618248,0.0035271935,0.1918910622,30.5248344178,44.3093036985,0.00551,1.47015052137003
COC(=O)C1=CC(I)=CC(N)=C1,-525.7207076682,9.0443240353,3154.7957970647,1697.2390983412,0.1620374971,3.9307688911,0.1379269431,0.0866799478,-0.224606891,-0.0512469953,277.0612,1551.4136202237,0.6445296547,-0.4419254219,0.0286330047,-0.2387998489,1.99868,-0.4316966295,95.4599855944,64.7256858889,0.0277753364,-0.2096102609,1.9986646114,0.6274508694,-0.2718561225,0.1654389354,0.0053653886,0.1429474435,29.5534244702,45.2372212306,0.0052,3.0371889707160378
COC(=O)C1=CC(I)=CC(O)=C1,-545.580934702,5.1820467812,3137.373437838,1580.4855347234,0.1492910953,3.3247761276,0.1512688215,0.0952715792,-0.2465404007,-0.0559972424,278.046,1675.4976715975,0.5786390223,-0.4349385913,0.0284746624,-0.2289078573,1.99868,-0.429949934,102.6511374383,64.5670541202,0.0277631697,-0.2173133324,1.99867,0.6268433383,-0.2494328668,0.2729962566,0.005004952,0.16131685,29.7948885556,44.8380448976,0.0053242594,1.4232601850673579
COC(=O)C1=CC(I)=CC=C1Br,-3041.0226458722,5.3422883404,3828.2733221093,1584.4173984454,0.1351504798,2.2731615482,0.157065048,0.096715807,-0.253780855,-0.060349241,340.9427,1522.6575858085,0.4334867445,-0.4076497967,0.0279734918,-0.2037496402,1.99862,-0.4178236545,105.6005177516,65.6057414814,0.0280552257,-0.2383177666,1.99863,0.6247057023,-0.2423129162,0.3866430184,0.0050812824,0.1823438185,29.6873092693,44.7351493787,0.00546,1.1888712024546506
COC(=O)C1=CC(N)=C(I)C=C1C,-564.976836404,6.3071377273,3595.5279273714,1714.1201332077,0.1917060728,3.0210870045,0.1349856587,0.0853339336,-0.2203195923,-0.0496517251,291.088,1778.005079882,0.3974334533,-0.4555842957,0.0273639924,-0.2966054274,1.9986258608,-0.4519023817,69.6774342713,75.2606624562,0.0258636354,-0.2486146557,1.99861,0.6531190701,-0.2771515284,0.1450429178,0.0067836082,0.1609308096,24.4635964316,47.5215379669,0.0053,0.945627512984416
COC(=O)C1=CC(N)=CC=C1I,-525.7131226698,9.1005108096,2714.7097018208,1535.5142098699,0.1620595057,4.6297328632,0.1312212238,0.0871069302,-0.218328154,-0.0441142936,277.0612,1381.7542468064,0.2421062859,-0.3872108487,0.026733196,-0.183779734,1.9985939337,-0.4241563256,78.9911536706,82.0351290107,0.02563853,-0.2413433563,1.99859,0.6646053834,-0.2026681843,0.2107708271,0.0078205083,0.1596631341,27.8752540074,45.5536283249,0.005313412,1.4314063100407268
COC(=O)C1=CC(NC(=O)C2=CC=CC=C2I)=CC=C1,-869.7461766201,9.5407316204,8365.9464345465,2301.7646355219,0.2604731517,5.4474040746,0.1466860046,0.0945502924,-0.241236297,-0.0521357122,381.1692,2309.9601749342,0.4530250481,-0.4176659942,0.0271892374,-0.2195617116,1.9985997225,-0.4143364413,94.1637524301,68.1331655163,0.0268087705,-0.2155761046,1.9985997225,0.6762433054,-0.2142227733,0.2062559553,0.0052615468,0.1761207662,26.2587473347,44.9295976472,0.005158307,0.7221906759292199
COC(=O)C1=CC(O)=C(I)C(O)=C1,-620.7470258135,4.936484418,3560.7557253106,1403.8385078173,0.1548319364,2.3899510615,0.1465525318,0.0936125742,-0.240165106,-0.0529399576,294.0454,1615.971503124,0.1157557372,-0.5870168118,0.0266300424,-0.4337803391,1.99861,-0.5694582207,45.0364184232,88.1352669683,0.0253350212,-0.3567103391,1.99859,0.6726731586,-0.1928547618,0.2133165954,0.0056050212,0.2139021082,20.1175347271,49.7404326365,0.0057150212,0.2752432630952415
COC(=O)C1=CC(OC)=CC(I)=C1,-584.8189494447,6.5419793569,3663.9989942841,1655.2278728538,0.1787921546,3.1370382525,0.1497709047,0.0942826778,-0.2440535826,-0.0554882269,292.0728,1346.0705940728,0.5839412376,-0.4381005879,0.028680556,-0.2284949144,1.9986798743,-0.43318596,101.150322235,64.770482268,0.0279582571,-0.2155849221,1.9986674117,0.62803709,-0.2561687979,0.2457298759,0.0051315808,0.1594684167,29.9130897131,44.8290847787,0.0052966071,2.487355898922867
COC(=O)C1=CC(OCC2CC2)=C(I)C=C1,-701.3701005579,5.1709400802,5670.9865596976,2044.6592406188,0.2453556058,2.3682905473,0.1483901713,0.0934753774,-0.2418655487,-0.0549147938,332.1374,2040.6278464825,0.3400455645,-0.5050142866,0.0277465533,-0.3246766468,1.9986368787,-0.4823095511,81.4259761429,69.6252326956,0.0268719857,-0.2640889835,1.9986378078,0.6499707746,-0.221054904,0.2557428614,0.0060580577,0.1827524555,24.7042264671,46.6556833108,0.0056511313,-0.7185092142071501
COC(=O)C1=CC2=CC=CC=C2C=C1I,-623.8818618039,4.9010470103,4124.7883076538,1744.6915520111,0.1935610901,3.6300273186,0.1491915814,0.0864977385,-0.2356893199,-0.0626938428,312.1064,1801.3390089061,0.520797035,-0.4003819002,0.0269191548,-0.1536009707,1.99862,-0.418944095,100.7614850339,69.2035801985,0.0265661769,-0.2070404193,1.9986254044,0.6655704527,-0.2195772325,0.3237643963,0.0044286398,0.1821153421,28.9930861402,44.3224169283,0.0052564708,1.078952142639424
COC(=O)C1=CC=C(Cl)C=C1I,-929.8931899187,2.8893346286,3347.5706286874,1708.990383878,0.1353040902,2.7066046045,0.1597595867,0.1013778995,-0.2611374863,-0.0583816872,296.4917,1506.872629805,0.5513250162,-0.4178641627,0.0256648211,-0.2569401233,1.998614146,-0.4003424184,116.177242679,62.915500621,0.0269378305,-0.1911931339,1.99863,0.6661203404,-0.173865977,0.4045743382,0.0104006006,0.2104379394,29.2946917706,43.5826362601,0.005373781,1.0618828998620768
COC(=O)C1=CC=C(F)C=C1I,-569.5810934029,2.4922412231,2734.4231852976,1447.8418671545,0.1363350177,2.6795603298,0.1551697635,0.1047768159,-0.2599465794,-0.0503929477,280.0371,1518.7463427333,0.5800663488,-0.4082727602,0.0259904813,-0.2655623651,1.9986461655,-0.4008690297,120.0621998754,62.3798108744,0.0266615034,-0.1897998901,1.9986459882,0.6659721395,-0.1700641739,0.3242808155,0.0126603458,0.2048206089,29.2049692454,43.566599167,0.005361799,1.643605946623309
COC(=O)C1=CC=C(I)C(=C1)C(F)(F)F,-807.2103964352,7.9776311592,4306.0233999445,1696.4880869184,0.152168313,4.1233926435,0.1658363741,0.0993724426,-0.2652088167,-0.0664639315,330.0449,1686.2769080104,0.5450824309,-0.490394976,0.0255470611,-0.3154080148,1.99857,-0.410712095,125.3760971361,58.9516692313,0.02787,-0.1986111833,1.99863,0.6799934156,-0.1972663918,0.5799530396,0.004455687,0.2225948167,28.265146098,43.8413370536,0.00579,-0.7997163878763551
COC(=O)C1=CC=C(I)C(=C1)C(O)=O,-658.8293726578,6.0110038132,3977.3695447702,1712.5855161502,0.1616417473,3.2666798158,0.1655914872,0.0965387729,-0.2621302601,-0.0690527143,306.0564,1581.9662938923,0.5949521375,-0.4818883029,0.0240428182,-0.2977033175,1.9985827677,-0.4026444747,125.5252691576,55.8986941948,0.0269591594,-0.1862972383,1.9986399471,0.6650318308,-0.2021199354,0.5574779977,0.0032621046,0.2149918387,28.3783313223,43.5348966166,0.0053919923,3.914991417458265
COC(=O)C1=CC=C(I)C(=C1)C1=CC=CC=C1,-701.2020926337,11.4149820439,5552.2125381454,2129.8717576122,0.2297847327,2.3055921101,0.1535296933,0.0953860298,-0.2489157232,-0.0581436635,338.1442,2083.5096126351,0.5038922453,-0.4665434132,0.0254010692,-0.2953838044,1.99859,-0.4145533871,95.7793893523,56.5272930388,0.0263547327,-0.19431,1.99861,0.6762114537,-0.2525010738,0.2215582935,0.0065521384,0.1776107406,26.0723261488,45.1733263991,0.00524,1.8333996242732802
COC(=O)C1=CC=C(I)C(N)=C1,-525.721276104,6.8746041668,3331.4045841232,1506.2844845587,0.1621478602,2.551555768,0.1381222378,0.0872802089,-0.2254024468,-0.0508420289,277.0612,1473.6569897187,0.3373622307,-0.4525149282,0.02694,-0.2981257373,1.9986451748,-0.4516915778,70.1771074572,74.7092687341,0.02545,-0.2606516794,1.99863,0.6534335722,-0.2658524058,0.1662794672,0.0066144757,0.1626290784,24.2908247944,47.4473152652,0.00533,0.8660761889966382
COC(=O)C1=CC=C(I)C(O)=C1,-545.5816180141,5.1674187465,3296.9798859974,1352.8656560442,0.1493960024,2.8235098329,0.1500439911,0.0948165959,-0.2448605869,-0.0552273952,278.046,1627.1423272932,0.3628431946,-0.4583154529,0.0283760161,-0.3284427891,1.9986519931,-0.4715152243,80.770013299,73.1285437272,0.0264964968,-0.2817288531,1.99862,0.648757828,-0.2282385396,0.1717237473,0.0090131496,0.1860625299,24.9494306341,46.9128310744,0.0055876308,2.1844192101354
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COC(=O)[C@@H](CC1=CC=C(I)C=C1)NC(=O)OC(C)(C)C,-949.6694955738,7.4924133315,8315.2521788167,3051.5599523566,0.3585477259,2.862619287,0.1393253928,0.1072699636,-0.2465953563,-0.0320554292,405.2318,2866.7432530174,0.4800038487,-0.3094340018,0.0307882615,-0.2590272435,1.9987571003,-0.3995091273,93.3716716044,66.8129445056,0.0270025475,-0.2313250171,1.9986459623,0.6351352558,-0.2796744768,-0.0783835644,0.025438002,0.1352240258,29.2577440678,45.5446490997,0.0052350969,0.8118875221848625
COC(=O)[C@H](CC1=CC=C(I)C=C1)NC(=O)OC(C)(C)C,-949.6700617385,7.9229226138,7869.480051476,2642.6719397155,0.3585586705,2.789274372,0.1390410208,0.1071607524,-0.2462017732,-0.0318802683,405.2318,2818.3075513974,0.4777929412,-0.311951043,0.0308658491,-0.2596852929,1.9987529002,-0.4021646116,94.2388711023,66.6774627325,0.0270182061,-0.2324151115,1.9986407471,0.6466052279,-0.2784888688,-0.0815402414,0.0253233235,0.134666812,29.144839099,45.5566162071,0.0052112873,0.6358737129403772
COC(OC)C1=C(I)C=CC=C1,-510.8123376506,5.7668829592,2557.7895799456,1578.6690514835,0.1968223531,1.9852634189,0.1422746661,0.1095815686,-0.2518562347,-0.0326930975,278.0892,1467.0033989693,0.4796499525,-0.3301589757,0.0294693729,-0.2484513792,1.9986862263,-0.4199211099,91.780002811,63.7357603314,0.0264963974,-0.2035625382,1.9985762263,0.6820216214,-0.2484395268,-0.0246755236,0.0251229895,0.1504204077,25.7468144785,46.2023883903,0.0051583222,1.8014544172277684
COC1(CCOCC1)C1=CC=C(I)C=C1,-627.397872219,6.3235196724,4720.9417902768,1644.5075199237,0.2646860919,1.7417677082,0.1393211627,0.10754697,-0.2468681327,-0.0317741927,318.1538,1883.4939594972,0.490181888,-0.3086043952,0.0308094081,-0.2596426812,1.99875,-0.3992200962,91.1841836004,66.6247467453,0.0270153618,-0.2303746913,1.9986399998,0.6263184826,-0.2864515865,-0.0792612266,0.0256843065,0.1360227021,29.2101283062,45.5507296121,0.0052311916,1.4212389242596906
COC1=C(Br)C=C(C(I)=C1)N(=O)=O,-3132.108522,9.3318,4189.5016,1871.1845,0.128415,5.9594,0.1734,0.08143,-0.25483,-0.09197,357.9299,1482.825,0.632881,-0.449729,0.02796,-0.24961,1.99857,-0.424852,123.7346,66.8657,0.02842,-0.21579,1.9986,0.6636249213,-0.122176,0.363771,0.0052,0.262853,30.2901,42.7466,0.00558,2.359384039867077
COC1=C(Br)C=C(I)C=C1,-2927.771242,10.15,3014.9186,1548.7375,0.123141,4.0224,0.13722,0.09763,-0.23485,-0.03959,312.9323,1548.738,0.321248,-0.31687,0.0312,-0.24508,1.99876,-0.416775,84.0321,77.2731,0.02714,-0.25331,1.99863,0.6264946507,-0.243415,-0.127536,0.02078,0.156818,29.7995,45.3869,0.00541,0.653260097745187
COC1=C(Br)C=C(I)C=C1Br,-5498.380104,3.4553,4306.1888,2121.959,0.113857,1.7954,0.15398,0.10057,-0.25455,-0.05341,391.8284,1658.986,0.469269,-0.335676,0.03014,-0.2413,1.99875,-0.409442,101.9317,70.4474,0.02784,-0.22889,1.99864,0.6244493392,-0.223327,0.065279,0.02046,0.193172,31.2211,44.2369,0.00549,0.720880367525258
COC1=C(Br)C=C(N)C(I)=C1,-2983.0726956569,7.6189754463,3452.6595370009,1343.3536112872,0.1413446936,2.3581695144,0.12351673,0.0885247852,-0.2120415152,-0.0349919448,327.9469,1257.7529143775,0.3317007446,-0.3479913055,0.0315916961,-0.2875617481,1.99878,-0.471723784,65.5754838818,81.6670621723,0.0259626187,-0.2610454795,1.9986281796,0.6536551573,-0.2483281486,-0.3191723002,0.0179410222,0.1623772422,25.350427431,47.4476678201,0.0053654613,0.006287045515340262
COC1=C(Br)C=CC(I)=C1,-2927.77154,8.4787,3106.4428,1388.0065,0.123135,2.0643,0.13773,0.1009,-0.23863,-0.03683,312.9323,1352.8675,0.603264,-0.325067,0.03228,-0.25936,1.99879,-0.4171545,102.0178,65.519,0.02793,-0.21437,1.99866,0.6275959723,-0.262929,-0.207313,0.02098,0.159379,29.8509,44.9448,0.00531,1.3634734571328726
COC1=C(Br)C=CC=C1I,-2927.768392,4.3017,2630.0203,1403.4345,0.122588,2.7388,0.14809,0.10655,-0.25464,-0.04154,312.9323,1470.2645,0.355723,-0.375973,0.02955,-0.28901,1.99869,-0.457406,81.3046,67.7097,0.02685,-0.26311,1.99858,0.666535557,-0.20016,0.050458,0.02384,0.187214,26.9927,46.0227,0.00552,0.13832125408935847
COC1=C(C(I)=CC=C1)N(=O)=O,-561.491788,13.978,2397.0731,1441.25,0.137012,7.1679,0.16701,0.08425,-0.25126,-0.08276,279.0338,1362.0605,0.520941,-0.420794,0.02897,-0.26767,1.99856,-0.422598,109.5331,73.179,0.02816,-0.23125,1.99857,0.6677155444,-0.144795,0.253288,0.00605,0.231176,28.2886,45.0026,0.00572,1.898464550900118
COC1=C(C(O)=O)C(I)=CC=C1,-545.5699621383,13.1585960777,2470.3538714668,1273.1535363364,0.1493647336,5.4050960224,0.1435196192,0.1016404992,-0.2451601184,-0.04187912,278.046,1408.6449236543,0.6016107114,-0.3590014278,0.03063682,-0.2771758169,1.9987419232,-0.427867226,106.5320863934,66.4724341341,0.027225864,-0.1932930206,1.9986178698,0.6662546628,-0.2180760855,-0.1195938367,0.0155693589,0.1804046037,28.2256677026,45.0062310608,0.0053884143,0.46506600194461045
COC1=C(C)C(C)=C(I)C=C1,-435.673952,12.0502,2582.7697,1826.325,0.190687,3.0745,0.12578,0.0986,-0.22438,-0.02718,262.0898,1730.202,0.308871,-0.328602,0.03017,-0.22509,1.99872,-0.44737,57.8923,71.8952,0.02554,-0.23114,1.99857,0.6630742605,-0.280671,-0.24233,0.02135,0.118216,25.4247,47.0285,0.00493,-0.44808111528137917
COC1=C(C)C(I)=CC=C1C,-435.673881,8.7386,2413.63975,1924.1765,0.189982,2.8433,0.135755,0.105725,-0.24148,-0.03003,262.0898,1536.238,0.466351,-0.360399,0.02944,-0.22938,1.99872,-0.464138,74.0038,64.1466,0.02574,-0.21171,1.99859,0.6595342983,-0.288571,-0.134376,0.02311,0.128205,25.9194,46.4952,0.00499,1.1936800522560507
COC1=C(C)C=C(I)C=C1,-396.418361,12.4679,2339.91475,1712.4385,0.161099,3.5449,0.127565,0.098685,-0.22625,-0.02888,248.063,1232.316,0.353956,-0.302124,0.03185,-0.24223,1.99876,-0.414888,75.2728,78.1422,0.02679,-0.24906,1.99862,0.6252359975,-0.276868,-0.22868,0.02266,0.123464,28.6919,46.1832,0.00522,1.5814863810809343
COC1=C(C)C=CC(I)=C1,-396.418334,11.4516,2214.8742,1505.1875,0.161068,2.1836,0.13111,0.09966,-0.23077,-0.03145,248.063,1815.536,0.579344,-0.324571,0.03227,-0.26129,1.9988,-0.420612,89.0624,68.6211,0.02747,-0.21466,1.99865,0.6275959723,-0.28682,-0.278353,0.0192,0.128185,29.2329,45.5572,0.00517,0.9892428444095869
COC1=C(C=C(C=C1I)C(F)(F)F)C(F)(F)F,-1030.7508424015,2.0231211487,4758.0830463651,1617.2536075088,0.1482617139,2.594597958,0.1565191958,0.1076243094,-0.2641435052,-0.0488948864,370.0328,1809.3611845137,0.2327030288,-0.4006628884,0.0301113199,-0.3248039239,1.99868,-0.477552419,96.5149003641,66.6090821806,0.0277254021,-0.2712382319,1.9986,0.6698693653,-0.1540157176,0.1099604139,0.0259299387,0.2250383517,26.9990349277,45.5340292143,0.00565,-0.010401655969718315
COC1=C(C=C(Cl)C(C)=C1I)C(C)=O,-1008.3856569945,4.0416702892,3837.4994325824,1804.9546894378,0.193165245,2.7911183921,0.1605210178,0.093645516,-0.2541665338,-0.0668755018,324.5453,1802.2869984535,0.2162002157,-0.5020894949,0.0256680008,-0.2453825475,1.9985604998,-0.4994146137,67.8805877439,61.6262425887,0.0262685047,-0.251315522,1.9985509996,0.7065371462,-0.1805568956,0.1903382266,0.0052290004,0.2059430934,22.8384178655,46.7702218352,0.0052404998,-0.5867588791730516
COC1=C(C=C(Cl)C(I)=C1)C(O)=O,-1005.0595825656,8.0703212299,3605.4257766143,1673.1173655156,0.1410894227,6.210686326,0.1562189249,0.0933550895,-0.2495740145,-0.0628638354,312.4911,1684.5192815183,0.561612884,-0.4438048484,0.0304472273,-0.3224715941,1.9985132846,-0.4064669606,97.6005321491,55.8650429378,0.0298018861,-0.2246495901,1.9985147464,0.6560482386,-0.1791136242,0.2267516747,0.0058129753,0.2293385664,28.5487339747,44.0205180651,0.0054701734,1.4213764307688808
COC1=C(C=C(I)C(Cl)=C1)C(O)=O,-1005.0628400614,8.9485958022,3588.2419057606,1667.5288105948,0.1412445917,7.9929843619,0.1565628714,0.0939319033,-0.2504947747,-0.062630968,312.4911,2143.4174717468,0.0622247158,-0.3958664396,0.0289102869,-0.2221465366,1.9984600194,-0.4134623192,71.6627678005,73.2734993263,0.0291601328,-0.2870611262,1.9984600123,0.6552862767,-0.1420138994,0.4395919535,0.003973979,0.2197327379,28.6576487347,44.8610598986,0.0055499776,1.8357975322564677
COC1=C(C=C(I)C(F)=C1)C(O)=O,-644.7503063377,7.7306476429,3186.0298551637,1282.3379184965,0.142337394,5.9212780912,0.1491736522,0.0960827664,-0.2452564186,-0.0530908858,296.0365,1668.5086647376,0.0301016314,-0.5181135674,0.027558799,-0.2665050006,1.998537155,-0.5448035564,70.7763407353,89.2775753716,0.0274172061,-0.3459013196,1.9985368365,0.6428109487,-0.1473600982,0.4025757484,0.0045495991,0.2072256966,26.6571922256,46.7178810006,0.0060898201,1.7827890143955294
COC1=C(C=C(I)C=C1)C#N,-449.32442,9.1943,2583.5321,1404.053,0.132193,6.8264,0.1502,0.0928,-0.243,-0.0574,259.046,1435.963,0.197762,-0.405829,0.02784,-0.1897,1.99862,-0.430002,91.948,76.918,0.02762,-0.2671,1.99863,0.6249213342,-0.213678,0.360686,0.00402,0.175021,29.714,45.0961,0.00548,1.3015069853371328
COC1=C(C=C(I)C=C1)N(=O)=O,-561.49725,13.4944,2842.0655666667,1302.031,0.137051,6.1848,0.1675,0.07833,-0.24583,-0.08917,279.0338,1429.0583333333,0.183044,-0.41342,0.02828,-0.18351,1.99861,-0.441901,90.0391,76.9302,0.02781,-0.26455,1.99862,0.624528005,-0.210059,0.395471,0.00408,0.181333,29.7246,44.9525,0.0055,1.0939220666711922
COC1=C(C=CC(I)=C1)C(O)=O,-545.5783230184,7.7104988859,2936.1878182371,1463.5255374814,0.1496317577,4.8083459277,0.1530003255,0.0973404712,-0.2503407967,-0.0556598543,278.046,1438.144451076,0.7378386121,-0.4577060419,0.0284499178,-0.2987214173,1.9986891886,-0.4144986805,114.1176538741,56.6274780439,0.0282766459,-0.1939518508,1.9986747555,0.6268780009,-0.2740959459,0.2022970472,0.0057644977,0.1733363815,29.4720923984,44.4033860393,0.0053161955,2.272220434030111
COC1=C(C=CC(I)=C1)N(=O)=O,-561.498175,9.8818,2862.19755,1499.209,0.136948,4.7687,0.172275,0.083765,-0.25604,-0.08851,279.0338,1563.0055,0.784398,-0.428579,0.02861,-0.25034,1.99869,-0.407526,122.1018,54.402,0.0285,-0.194,1.99868,0.627281309,-0.263113,0.243695,0.00556,0.193775,29.4734,43.9185,0.00539,1.7829951804673883
COC1=C(C=O)C(I)=CC=C1,-470.377018268,4.1882501738,2295.7223175522,1049.9378384205,0.1430430335,7.3057580041,0.1571202735,0.0877861531,-0.2449064266,-0.0693341203,262.0466,1364.262820301,0.6978832232,-0.4851517118,0.0255490562,-0.2454725101,1.9985902359,-0.4297188134,123.6182574914,64.7624607288,0.0267656352,-0.1736516977,1.998640118,0.6644419889,-0.2054673412,0.278696111,0.0045753086,0.1824098089,28.0794169802,44.3076087218,0.0053153992,1.0766749621073375
COC1=C(C=O)C=C(Br)C=C1I,-3040.9916661597,3.7937518956,3882.2746002872,1817.0138800177,0.1339331588,3.2982016285,0.1688522691,0.0885220697,-0.2573743388,-0.0803301993,340.9427,1590.1374830047,0.2882899651,-0.4662576989,0.0271396026,-0.2649935479,1.9985819205,-0.4648668952,89.2050322199,66.2930562862,0.0276651987,-0.2697981798,1.9985919205,0.6680502662,-0.1794521491,0.2019851136,0.005626159,0.2173424461,26.6534887036,45.8556118828,0.0056290397,3.216014370408912
COC1=C(C=O)C=C(I)C=C1,-470.3841972744,5.4597785699,2589.6334358423,1568.0724874617,0.1432110725,6.6413650405,0.1547211269,0.0847694286,-0.2394905555,-0.0699516983,262.0466,1577.1210636925,0.206237169,-0.4150397915,0.0270357654,-0.2464623951,1.9986194188,-0.4203442897,82.0560647749,75.5788851122,0.0272553057,-0.2639842657,1.9986194188,0.6252449891,-0.2464988269,0.1387071713,0.0053223765,0.1554371531,29.0584151281,45.5301914258,0.0053823679,2.504109076566521
COC1=C(C=O)C=CC(I)=C1,-470.3845768278,4.0965572947,2561.1849893606,1394.2720981015,0.1432580564,4.9236242285,0.1585872256,0.0891025592,-0.2476897848,-0.0694846664,262.0466,1473.7407954247,0.7832685654,-0.4437429156,0.0270791218,-0.2427163625,1.9986799656,-0.4134957387,116.2239444399,54.1515921703,0.0281391218,-0.190020818,1.9986899828,0.6271222164,-0.2871923943,0.1267300719,0.005230155,0.1729188958,29.1643403785,44.2947636676,0.0053101378,2.368963728722009
COC1=C(CC(=O)C2=CC=C(I)C=C2)C=CC=C1,-740.4324301417,14.0382155507,6014.8004187823,2262.7803476565,0.2592714658,3.9885177445,0.1462313583,0.0841261695,-0.2303575278,-0.0621051888,352.171,2330.1756844381,0.5944950567,-0.4373764392,0.0257491315,-0.2879427301,1.9986427193,-0.3950950957,107.6919631233,58.2163744562,0.0273689739,-0.2149394342,1.99866,0.6269552444,-0.2883154438,0.0782279674,0.0050935022,0.1607865838,29.1444257834,44.8945644558,0.0053126124,0.9032462260352692
COC1=C(CO)C=C(I)C=C1,-471.5691666802,12.2646690803,2677.9787269265,1627.3364684016,0.1675346437,4.8578695196,0.1302678439,0.1001284809,-0.2303963247,-0.030139363,264.0624,1387.783891409,0.363528287,-0.3049964312,0.0318894278,-0.2444889473,1.99876,-0.415951587,76.8615932819,76.674328781,0.0269502384,-0.2475161511,1.9986250238,0.623545995,-0.2768147549,-0.2031290866,0.0227456914,0.128667285,28.9194738353,45.9773445899,0.0052351192,1.1882808239970613
COC1=C(Cl)C(I)=C(OC)C=C1,-931.0390973713,15.215193484,3043.993779062,1418.5259165164,0.1582334889,6.3436937464,0.1328717555,0.0914794514,-0.2243512069,-0.0413923041,298.5075,1784.3529319117,0.1801741714,-0.3797693989,0.0320578297,-0.3326678868,1.99862,-0.4868040303,56.2469494404,75.230497059,0.0282282137,-0.2954632082,1.9985,0.6782457344,-0.119982871,-0.2288161547,0.0148463946,0.2130178225,24.1505759929,46.8130288348,0.0056643406,1.1773238711127854
COC1=C(Cl)C(I)=CC(I)=C1Cl,-1286.916889,3.2578,3328.1285,1247.01,0.105037,1.9378,0.162415,0.094615,-0.25703,-0.0678,428.823,1714.639,0.353943,-0.356338,0.0312,-0.24307,1.99857,-0.411466,88.0479,65.0525,0.02973,-0.25083,1.9985,0.6563089994,-0.157162,0.136577,0.01229,0.237099,29.8723,43.9245,0.00557,1.4553256117812805
COC1=C(Cl)C=C(Br)C=C1I,-3387.2504,3.7912,3870.7758,1760.4275,0.114132,1.8199,0.153185,0.102895,-0.25608,-0.05029,347.3774,1492.5365,0.380631,-0.378494,0.02993,-0.28855,1.9987,-0.459222,88.7936,66.8595,0.02731,-0.25664,1.9986,0.6666928886,-0.176278,0.01596,0.01981,0.21514,27.7694,45.4696,0.00563,2.323415916018482
COC1=C(Cl)C=C(Cl)C(I)=C1,-1276.118854,6.5544,3150.7377,1436.6865,0.1141,2.4621,0.15106,0.10239,-0.25345,-0.04867,302.9264,1208.919,0.32674,-0.318589,0.03126,-0.27083,1.99858,-0.407865,87.6814,65.7301,0.02907,-0.25853,1.9985,0.6545783512,-0.163237,-0.012362,0.02068,0.219398,28.8713,44.4777,0.00553,2.3848101660122856
COC1=C(Cl)C=C(I)C=C1,-816.6416346359,10.2582524241,2568.2631407222,1808.7558667636,0.1233014824,3.9410669601,0.1369525233,0.0990678038,-0.2360203271,-0.0378847195,268.4813,1192.4736566643,0.3334532593,-0.3095889041,0.0313637618,-0.2502751659,1.9987693995,-0.4124299988,85.6714000078,77.0910206911,0.0270926104,-0.2511431519,1.998631201,0.6240184143,-0.2406558621,-0.1440800954,0.0216381141,0.1560089645,29.7214764704,45.3569297411,0.0053793995,2.7064563654683917
COC1=C(Cl)C=CC(I)=C1,-816.6419716203,7.9383847411,2525.1688489865,1319.6075601082,0.123331506,2.0335328365,0.1384340936,0.1016225403,-0.2400566338,-0.0368115533,268.4813,1433.2342667345,0.5852197926,-0.3248020883,0.0321726635,-0.2608319085,1.9987881439,-0.4173928078,100.5239268919,66.5377319542,0.0278603028,-0.2163646152,1.9986593813,0.6284134205,-0.2581649891,-0.1990155848,0.0209718076,0.1577904762,29.7700399795,44.9482347098,0.0052955682,1.7346457907026829
COC1=C(F)C(I)=CC=C1F,-555.4902982426,6.1180693917,2262.8378008163,1178.1162184162,0.1168032135,1.5863054117,0.1454799703,0.1051935327,-0.250673503,-0.0402864376,270.0172,1408.7018591038,0.2336624958,-0.4411520964,0.0312289822,-0.3402125842,1.998694501,-0.5412579285,79.9596396809,84.9915725416,0.0270179841,-0.3281384733,1.998594501,0.6421255974,-0.1523023527,-0.0198813273,0.0242115267,0.2010210196,26.5737997288,46.5417522161,0.00601,1.3212686037318127
COC1=C(F)C=C(I)C(Cl)=C1,-915.8073804868,10.7518897773,2768.4790630817,1279.8118394098,0.1157521819,3.0956495514,0.1417868038,0.0959645265,-0.2377513302,-0.0458222773,286.4718,1390.2801988685,0.18774124,-0.2977036066,0.0316076851,-0.2616510223,1.99859,-0.4064821233,71.6293217742,76.9890225357,0.0283530552,-0.2805302632,1.99849,0.6542820462,-0.1449644498,-0.1039424634,0.0192184066,0.2082480964,28.8397927126,44.9462616686,0.005541537,2.152100378983055
COC1=C(F)C=C(I)C=C1,-456.3255856892,11.16719063,2268.0743506246,1545.1004967357,0.1242596375,3.4579314714,0.1334362693,0.0989806715,-0.2324169408,-0.0344555978,252.0267,1380.8217917715,0.3732004844,-0.3067862907,0.0317036594,-0.2517901806,1.99878,-0.4154970877,86.8315318561,78.0745026735,0.0267652175,-0.2509966461,1.99865,0.6243495811,-0.2374124419,-0.1876534732,0.0223261956,0.1509212229,29.4863936183,45.4494075356,0.00538,1.6668905434388017
COC1=C(F)C=C(I)C=C1F,-555.489778,9.0359,2474.578475,1335.8565,0.11678,2.0021,0.14025,0.09961,-0.23986,-0.04064,270.0172,1351.951,0.44648225,-0.314526,0.03147,-0.24731,1.9988,-0.415345,102.6483,76.336,0.02692,-0.23864,1.99867,0.6251573317,-0.206559,-0.12867475,0.02206,0.177757,30.4374,44.6802,0.00549,1.1864300285458855
COC1=C(F)C=CC(I)=C1,-456.3258371658,8.4897934345,2147.2646006816,1266.7346861882,0.1242182711,1.7061688192,0.1356344272,0.1006503481,-0.2362847753,-0.0349840791,252.0267,1371.8407719413,0.5003596898,-0.3243096284,0.0321251875,-0.2654849808,1.9987973465,-0.4216865965,91.9215788214,72.3710934769,0.0274510095,-0.2291659659,1.9986586733,0.6279009767,-0.2437239625,-0.2183820343,0.0209040997,0.1480366311,29.6253660539,45.2060086058,0.0052866337,1.0611133607303442
COC1=C(F)C=CC=C1I,-456.323503257,7.873723767,1834.166415838,1388.0415012994,0.124188743,2.2891242982,0.1394038553,0.1056738553,-0.2450777105,-0.03373,252.0267,1294.2215312785,0.3311989264,-0.3809962289,0.0314174298,-0.2942974298,1.99876,-0.4869457473,77.1229509674,72.0136470978,0.02669,-0.2693874298,1.99864,0.6519239316,-0.1858560281,-0.1423015761,0.0218825702,0.1740883693,25.8635742982,46.6265228945,0.00562,1.1108271449218319
COC1=C(I)C(=CC(C=O)=C1)N(=O)=O,-674.7190067894,13.1926619937,3387.9473898379,1715.3084187529,0.1483849394,5.0319483702,0.1762453768,0.079328224,-0.2555736008,-0.0969171528,307.0442,1501.865580702,0.3142637424,-0.5094102453,0.0276600363,-0.2985882839,1.9985561091,-0.4970751439,99.3798662296,72.2220655103,0.0278361091,-0.27111676,1.9985861091,0.6871323763,-0.0932701071,0.4670667076,0.0053955273,0.2872681191,23.9950648607,45.4946710205,0.0059577818,0.16408324717262834
COC1=C(I)C(=CC=C1)C#N,-449.322142,11.2339,2166.1656,1543.346,0.132122,8.3778,0.15277,0.09423,-0.247,-0.05854,259.046,1365.267,0.224646,-0.525253,0.02719,-0.2888,1.99861,-0.504067,90.3697,72.4542,0.02731,-0.25005,1.99862,0.6785714286,-0.126103,0.377062,0.00597,0.240026,24.3933,46.2745,0.00586,1.070794520379245
COC1=C(I)C(=CC=C1)C(F)(F)F,-693.953,11.9573,2822.8171,1233.635,0.140151,6.2996,0.138895,0.103435,-0.24233,-0.03546,302.0345,1171.953,0.224046,-0.369691,0.03185,-0.27054,1.99874,-0.503905,82.9687,78.0224,0.02721,-0.26138,1.9986,0.7026431718,-0.135256,-0.149485,0.01975,0.208795,23.3678,46.9049,0.00596,0.80670635150563
COC1=C(I)C(=CC=C1)N(=O)=O,-561.494831,15.8551,2463.5902,1611.6803333333,0.137104,7.4677,0.16818,0.07932,-0.2475,-0.08886,279.0338,1224.4583333333,0.199706,-0.494233,0.02777,-0.27897,1.99853,-0.502064,84.8109,82.027,0.02742,-0.2886,1.99856,0.6871460038,-0.075992,0.443601,0.00493,0.252463,24.3425,46.3988,0.00591,-1.0918170889602985
COC1=C(I)C(C)=CC(Cl)=C1,-855.903953,7.4225,2801.3207,1529.9455,0.152736,1.1594,0.13328,0.10395,-0.23723,-0.02933,282.5081,1358.0415,0.147779,-0.395212,0.03059,-0.27421,1.9987,-0.524085,58.6226,76.1037,0.02575,-0.27687,1.99856,0.6834487099,-0.191664,-0.163166,0.0219,0.176389,21.2953,48.3494,0.00546,1.4003959822558445
COC1=C(I)C(Cl)=C(Cl)C=C1,-1276.12178,11.4301,2925.4992,1390.065,0.114778,5.5438,0.14517,0.09545,-0.24062,-0.04972,302.9264,1424.816,0.061174,-0.369187,0.03156,-0.29862,1.99861,-0.475666,58.0768,74.255,0.02867,-0.29952,1.9985,0.6795154185,-0.102156,-0.094224,0.01508,0.233764,25.0291,45.9853,0.00568,1.4130984476156394
COC1=C(I)C(F)=C(Cl)C=C1,-915.812039,11.3345,2646.5123,1214.6885,0.116194,5.37445,0.14055,0.09912,-0.23967,-0.04143,286.4718,1318.8045,0.051074,-0.490829,0.03167,-0.37162,1.99871,-0.60618,60.7174,89.8136,0.02677,-0.35826,1.99858,0.6681875393,-0.105934,-0.15416,0.01755,0.225308,23.1412,47.9745,0.00631,-0.006615921925022916
COC1=C(I)C(F)=C(F)C=C1,-555.494447,12.2582,2196.013,1670.449,0.117186,5.0634,0.137555,0.099285,-0.23684,-0.03827,270.0172,1355.27,0.089177,-0.494886,0.03226,-0.3851,1.99873,-0.616033,63.2993,89.7587,0.02662,-0.36031,1.9986,0.6672435494,-0.097952,-0.203365,0.01776,0.221566,22.676,48.1385,0.00635,0.6661198477648589
COC1=C(I)C(F)=CC(Br)=C1,-3026.943044,8.4595,3481.657,1272.3475,0.115855,3.3885,0.140475,0.102955,-0.24343,-0.03752,330.9228,1559.0735,-0.001282,-0.483365,0.03173,-0.36118,1.99867,-0.60688,60.222,91.2171,0.02683,-0.37269,1.99856,0.6675582127,-0.111661,-0.072094,0.02232,0.223592,22.7047,48.4118,0.00641,0.045729079227785185
COC1=C(I)C(F)=CC=C1,-456.330175,10.8862,1838.5337,1048.581,0.124503,4.7192,0.136215,0.103485,-0.2397,-0.03273,252.0267,1223.345,0.031044,-0.478317,0.03178,-0.36695,1.99868,-0.605284,56.0963,91.7388,0.02642,-0.36817,1.99856,0.6666142228,-0.123981,-0.145032,0.02181,0.199245,22.061,48.7551,0.00633,1.0204016494363382
COC1=C(I)C(N)=CC=C1,-412.462456,10.7078,1877.3405,1109.993,0.150193,2.8002,0.121075,0.095375,-0.21645,-0.0257,249.0508,1051.573,0.000207,-0.420528,0.03078,-0.35286,1.99875,-0.551551,33.226,94.2464,0.02462,-0.32807,1.9986,0.6765261171,-0.2026,-0.314369,0.01829,0.153209,19.9014,50.1686,0.00558,0.2709862847815391
COC1=C(I)C2=C(C=CC=C2)C=C1,-510.629739,4.1682,2939.1992,1862.563,0.181571,3.9601,0.13362,0.08565,-0.21927,-0.04797,284.096,1663.003,0.131148,-0.56811,0.02672,-0.25283,1.99861,-0.568648,42.1075,80.4936,0.02542,-0.26355,1.99862,0.6803020768,-0.20087,0.248095,0.00572,0.165306,21.4593,48.8055,0.00545,-0.6348613169996691
COC1=C(I)C=C(Br)C=C1,-2927.77201,10.1184,3243.6763,1446.381,0.123164,3.9708,0.13701,0.09821,-0.23522,-0.0388,312.9323,1157.105,0.258866,-0.377994,0.03186,-0.28628,1.99877,-0.487087,75.5552,76.6907,0.02717,-0.27246,1.99863,0.649622404,-0.192118,-0.184603,0.01762,0.183175,26.2934,46.604,0.00568,1.5231565124734412
COC1=C(I)C=C(Br)C=C1F,-3026.935683,8.0086,3512.01985,1378.12,0.115596,2.2044,0.143845,0.098805,-0.24265,-0.04504,330.9228,1324.427,0.329781,-0.399536,0.03148,-0.29356,1.99878,-0.496029,83.93,71.8345,0.02716,-0.26406,1.99865,0.6517463814,-0.163921,-0.15214,0.01642,0.203062,27.0053,45.9235,0.00573,1.2737206508913042
COC1=C(I)C=C(C(C)C)C(F)=C1,-574.1002300218,9.4519744237,3406.4072531012,1858.811755493,0.2137151211,2.2612194562,0.1302119252,0.100590102,-0.2308020272,-0.0296218231,294.1071,1851.5545224593,0.1758287902,-0.3692449781,0.0326444626,-0.2856645442,1.99875,-0.4979008489,61.2856369141,84.7990102373,0.0268863537,-0.2891051837,1.99861,0.6505334293,-0.1969409388,-0.2169594937,0.0214818912,0.162968166,25.8234635373,47.3709756486,0.0056239864,0.7608158386391926
COC1=C(I)C=C(C(O)=O)C(F)=C1,-644.751136021,7.7618869879,3220.802916046,1509.3106456411,0.1424666496,4.3872018823,0.1484391004,0.0977340735,-0.2461731739,-0.0507050269,296.0365,1643.6678762884,0.048864415,-0.3879049927,0.0323482496,-0.3077718729,1.9987299992,-0.5045398243,68.5526946736,82.9797582079,0.0274582636,-0.3005549799,1.9986055732,0.6492557598,-0.1606874735,-0.0865687417,0.0242093921,0.1941513607,26.20993758,46.7404925369,0.0057340172,0.48867496185917003
COC1=C(I)C=C(C)C(C)=C1,-435.676455,12.5412,2512.6533,1672.869,0.190598,4.3017,0.125365,0.098995,-0.22436,-0.02637,262.0898,1973.986,0.245936,-0.364561,0.03251,-0.28191,1.99876,-0.493368,60.682,82.679,0.02651,-0.27928,1.99861,0.6482064191,-0.231746,-0.2675,0.0202,0.14417,25.2157,47.7745,0.00554,1.9146348389277643
COC1=C(I)C=C(C2=CC=CC=C12)N(=O)=O,-714.969397,12.4841,4041.615,1953.4086666667,0.18644,5.3121333333,0.170015,0.072835,-0.24285,-0.09718,329.0936,1854.6406666667,0.110344,-0.484437,0.02802,-0.2323,1.99856,-0.508622,79.2515666667,74.3363,0.0277,-0.28835,1.99856,0.6670862177,-0.1765386667,0.315785,0.00521,0.2212676667,26.8998,45.7099,0.00572,2.3847335978555333
COC1=C(I)C=C(C=C1)C(C)=O,-509.6519211802,4.16422303,3010.8887803348,1820.0855220866,0.1728054022,5.1188772769,0.1489284031,0.0935939991,-0.2425224022,-0.055334404,276.0734,1350.0405503624,0.1638808269,-0.4952459348,0.0270726388,-0.2694633212,1.9986242766,-0.4972267764,69.2271451999,76.7109761731,0.027408171,-0.2815057688,1.9986242766,0.6487456988,-0.2035666747,0.1581682365,0.00559,0.1744376505,25.738459056,46.8585293947,0.0056085532,0.5756184008354375
COC1=C(I)C=C(C=C1)C(O)=O,-545.5825179629,9.196304589,2949.6669758752,1513.8486242318,0.1497386884,4.1004462595,0.1457837727,0.098276842,-0.2440606147,-0.0475069308,278.046,1481.8110329222,0.1526065523,-0.384252642,0.0323681247,-0.2979213369,1.9987447701,-0.4995234394,71.8654422966,77.0178090085,0.0273926119,-0.2836867936,1.9986247712,0.6490750233,-0.1896957927,-0.1361272151,0.0231221723,0.1794263013,25.8392431857,46.7833116668,0.0056452403,-0.03910739619117165
COC1=C(I)C=C(C=C1C(C)(C)C)N1C=CC(=O)NC1=O,-927.4091991191,7.4340946963,7917.3619094478,2628.0014249165,0.3243154708,5.2474309638,0.1445270347,0.0988747012,-0.2434017359,-0.0456523336,400.2154,2462.5694634656,0.3493310473,-0.3999969728,0.0302361784,-0.2869654536,1.9986959085,-0.4833823129,86.1658318303,68.1808893736,0.0270601737,-0.2581197532,1.9986016623,0.6789074788,-0.2128584279,-0.0630864322,0.0194705962,0.1848514394,27.2170001414,45.938005829,0.0054037401,0.1566218289422056
COC1=C(I)C=C(C=C1I)C#N,-460.120283,3.8597,2498.1927,1943.057,0.122491,4.4003,0.164215,0.099395,-0.26361,-0.06482,384.9426,2487.113,0.285104,-0.43469,0.02884,-0.29223,1.99865,-0.4679,93.2045,65.9646,0.02791,-0.26791,1.99858,0.6681875393,-0.17073,0.186828,0.01431,0.229041,28.1517,44.9376,0.00564,1.685713794161162
COC1=C(I)C=C(C=C1I)C(F)(F)F,-704.755066,1.9715,3574.8788,2084.301,0.130562,2.4576,0.158795,0.101425,-0.26022,-0.05737,427.9311,1288.477,0.327951,-0.42173,0.02915,-0.28403,1.99866,-0.466395,88.7612,66.2402,0.02767,-0.26072,1.99859,0.6679515419,-0.184604,0.135475,0.01535,0.215379,28.0616,45.1922,0.0056,1.3582584667013753
COC1=C(I)C=C(C=O)C=C1,-470.3875450082,3.8457412344,2479.4908143305,1515.5705763652,0.1431839641,5.5106342355,0.1536533021,0.0913693978,-0.2450226999,-0.0622839043,262.0466,1656.0569041216,0.1391107777,-0.4892461045,0.0270919222,-0.2720445264,1.99863,-0.4908405665,72.8001598007,75.7249991238,0.0274638744,-0.2838190209,1.998626006,0.6490237908,-0.1944141499,0.1662046666,0.0056219821,0.1819508417,25.727642313,46.7023044865,0.0056399701,2.498466159074067
COC1=C(I)C=C(CO)C=C1,-471.5672556826,10.7834486975,2633.3060092849,1524.0098058223,0.1673470979,3.9281792042,0.1294304266,0.1009038281,-0.2303342548,-0.0285265985,264.0624,1584.4820428644,0.2842657691,-0.367811604,0.0326838942,-0.2878970313,1.99877,-0.4893133419,67.1773817299,78.0172514252,0.0268917488,-0.270958744,1.9986279868,0.6497475413,-0.2232542695,-0.2597594894,0.0195180529,0.1526984752,25.4127231321,47.336163402,0.0055459736,1.4188603991307989
COC1=C(I)C=C(Cl)C=C1,-816.643121,10.4805,2488.9634,1418.1595,0.12332,3.9551,0.13632,0.09961,-0.23593,-0.03671,268.4813,1383.57,0.266605,-0.368599,0.03215,-0.2883,1.99878,-0.483888,76.3538,77.0464,0.02708,-0.27213,1.99863,0.650094399,-0.189625,-0.206008,0.01843,0.182431,26.1718,46.6359,0.00567,1.8006163453277702
COC1=C(I)C=C(F)C(Br)=C1,-3026.940612,8.9696,3447.5335,1591.661,0.115791,2.962,0.137105,0.099945,-0.23705,-0.03716,330.9228,1338.443,0.293783,-0.369688,0.03244,-0.28791,1.99877,-0.488816,82.0762,77.681,0.02703,-0.27697,1.99865,0.6486784141,-0.176484,-0.177476,0.0206,0.199161,26.5912,46.4039,0.00578,1.1593836323292492
COC1=C(I)C=C(F)C(F)=C1,-555.49492,8.9721,2343.9825,1363.169,0.117085,3.0106,0.134775,0.099695,-0.23447,-0.03508,270.0172,1141.258,0.199824,-0.368691,0.03241,-0.29305,1.99878,-0.496238,71.1919,85.1514,0.02667,-0.29203,1.99864,0.6482064191,-0.157441,-0.193714,0.02103,0.188338,26.3578,46.69,0.00576,-0.4945219990929286
COC1=C(I)C=C(F)C=C1,-456.328936,11.2499,2000.8829,1159.628,0.124314,3.6404,0.132785,0.099765,-0.23255,-0.03302,252.0267,1379.017,0.319819,-0.365339,0.03249,-0.29351,1.99879,-0.486406,78.059,77.5643,0.02673,-0.27133,1.99865,0.6491504091,-0.186519,-0.249211,0.01942,0.175911,26.0184,46.6865,0.00568,0.5613293734956364
COC1=C(I)C=C(F)C=C1F,-555.494349,6.7401,2200.4171,1530.525,0.116465,1.95115,0.14582,0.10628,-0.2521,-0.03954,270.0172,1197.143,0.42272,-0.3762615,0.03108,-0.30784,1.99875,-0.473021,92.1685,68.3997,0.02674,-0.25938,1.99864,0.65874764,-0.154497,-0.104497,0.02174,0.204261,26.7397,45.9917,0.00572,2.040097804500813
COC1=C(I)C=C(N)C=C1I,-423.260038,11.1547,2049.1124,1799.588,0.140736,3.9311,0.13622,0.08418,-0.2204,-0.05204,374.9474,1579.23,0.563533,-0.408884,0.02976,-0.28849,1.9987,-0.464472,80.1499,67.9008,0.02693,-0.24091,1.99859,0.668816866,-0.227298,-0.083041,0.01138,0.173582,27.593,46.0355,0.00541,1.0023296209691317
COC1=C(I)C=C(O)C=C1,-432.3201468114,13.2690189283,2018.0587388838,1290.6937198793,0.1372490151,3.6150366995,0.1235026133,0.093636532,-0.2171391454,-0.0298660813,250.0356,1163.7751608371,0.38440572,-0.3777572121,0.0327115581,-0.3120475768,1.99879,-0.4921493736,73.3055830524,77.8097575954,0.0267608546,-0.2632632413,1.99864,0.6497686675,-0.2072868108,-0.3335955601,0.0183335175,0.1580348333,25.7063515901,47.1280741009,0.00558,1.0871793495967885
COC1=C(I)C=C(OC2=CN=C(N)N=C2N)C(=C1)C(C)C,-923.571383779,14.3385397004,7768.2371040566,2906.1706595068,0.3253485933,4.7690819012,0.1228720744,0.0927682523,-0.2156403267,-0.0301038221,400.2184,2895.0170921586,0.3058926877,-0.3913258931,0.0327751231,-0.3000746808,1.9987672898,-0.5122429985,66.1740723779,81.3920967196,0.0269500505,-0.2706785396,1.99862,0.6499013622,-0.2190214355,-0.3086617154,0.0182135542,0.1631557453,26.2014231312,47.3000702938,0.0056131898,0.5666452106816026
COC1=C(I)C=CC(=C1)C(C)(C)C,-514.1810786056,11.6631877808,3556.3400311249,1845.8725429514,0.2503534648,4.1769872424,0.1286686659,0.1019757808,-0.2306444467,-0.0266928851,290.1434,1757.7151724073,0.2326164384,-0.3646676761,0.0321838327,-0.2813954421,1.99874,-0.4933243898,61.5700217656,81.4261959111,0.0263780836,-0.2848829329,1.9986,0.6476848676,-0.2286898221,-0.2229765219,0.0223511011,0.1489297676,25.4801104791,47.6611394937,0.0055843833,-0.4748468726857797
COC1=C(I)C=CC(=C1)C(C)C,-474.9268697337,11.4610904134,3126.9944760604,1766.5473946933,0.2209501963,4.1329794035,0.1289158086,0.1018823251,-0.2307981337,-0.0270334835,276.1166,1519.1985284535,0.2266475037,-0.3626284819,0.032057321,-0.2809715124,1.99875,-0.4904198292,62.190874777,81.3123149978,0.0263363395,-0.2859470391,1.99861,0.6485070327,-0.2265778555,-0.2198540458,0.022107321,0.1481895399,25.4222942988,47.6066648364,0.0055745535,0.24106069647202222
COC1=C(I)C=CC(=C1)C(F)(F)F,-693.958105,7.0754,3329.5389,1437.919,0.140223,1.6109,0.139575,0.104875,-0.24445,-0.0347,302.0345,1652.7805,0.29237,-0.361355,0.03204,-0.28911,1.99876,-0.478782,80.7811,72.5753,0.02704,-0.27234,1.99863,0.6483637508,-0.192315,-0.15492,0.02261,0.184519,25.7421,46.6565,0.00567,1.204944133109311
COC1=C(I)C=CC(=C1)N(=O)=O,-561.505379,12.7714,2871.0517,1310.57075,0.137055,3.5343,0.173675,0.077405,-0.25108,-0.09627,279.0338,1571.05675,0.399786,-0.486667,0.02806,-0.30023,1.99866,-0.478621,94.9429,64.984075,0.02735,-0.26221,1.99865,0.6485210824,-0.205897,0.325098,0.00561,0.215278,25.0668,45.9395,0.00576,1.4355187472269284
COC1=C(I)C=CC(Br)=C1,-2927.772545,8.1507,3214.0385,1366.2435,0.123146,1.8143,0.13575,0.10292,-0.23867,-0.03283,312.9323,1510.0585,0.226799,-0.364372,0.03213,-0.28655,1.99874,-0.484237,75.1813,78.0939,0.02692,-0.28645,1.99862,0.6483637508,-0.198454,-0.151818,0.02246,0.179365,25.7041,47.0303,0.00569,0.36263835070926836
COC1=C(I)C=CC(C)=C1,-396.417497,11.2837,2089.8587,1468.096,0.161078,4.1269,0.129245,0.101975,-0.23122,-0.02727,248.063,1565.969,0.2237,-0.360799,0.03207,-0.28031,1.99875,-0.488055,62.7005,81.355,0.02638,-0.28628,1.99861,0.6485210824,-0.222884,-0.215439,0.02202,0.147951,25.1669,47.6278,0.00556,-0.4785146308018469
COC1=C(I)C=CC(C=O)=C1,-470.3852837889,4.1643630346,2463.4834743511,1413.6829535815,0.1430992588,1.6511979433,0.1577835992,0.0866003838,-0.244383983,-0.0711832155,262.0466,1141.8696898959,0.3935518049,-0.5071682621,0.0260632867,-0.3092983224,1.99864,-0.4781055239,86.9360228241,67.1485217472,0.0270135663,-0.2599230126,1.99865,0.6491999202,-0.2262265304,0.1486407755,0.00561,0.191318159,25.004302796,46.3750560588,0.0056632867,2.4473853435280715
COC1=C(I)C=CC(F)=C1,-456.33118,8.2224,2000.6235,1206.286,0.124299,2.2158,0.133345,0.102905,-0.23625,-0.03044,252.0267,1422.799,0.136059,-0.366804,0.0321,-0.29022,1.99875,-0.49391,64.2097,84.4625,0.02655,-0.30074,1.99862,0.6478917558,-0.179882,-0.165224,0.02278,0.167806,25.5308,47.2669,0.00567,0.21870685817117452
COC1=C(I)C=CC(N)=C1,-412.462323,15.0429,2038.5877,1551.988,0.150035,5.5199,0.11629,0.09244,-0.20873,-0.02385,249.0508,1171.909,0.023108,-0.359412,0.03226,-0.27616,1.99874,-0.50223,48.4462,94.251,0.02586,-0.31868,1.99859,0.6476557583,-0.218809,-0.269523,0.02199,0.13392,24.8993,48.2978,0.0056,1.3835390576244007
COC1=C(I)C=CC=C1,-357.158244,10.5055,1607.3753,1150.3565,0.131785,3.5794,0.13161,0.10312,-0.23473,-0.02849,234.0362,1194.6005,0.256612,-0.361287,0.0322,-0.28689,1.99876,-0.483209,68.42,78.0856,0.02662,-0.28014,1.99862,0.6497797357,-0.214164,-0.215396,0.02154,0.152001,25.1412,47.3349,0.00556,1.7764243864189677
COC1=C(I)C=CC=C1C(=O)OC(C)(C)C,-702.5885034272,4.5839811442,4823.0788812424,2185.3338588893,0.2672502994,1.8544970713,0.1521560426,0.099721165,-0.2518772076,-0.0524348776,334.1532,2070.0286913524,0.2646013551,-0.4523811024,0.0274339204,-0.248606134,1.9986029524,-0.4697064095,74.7529855955,66.6433475722,0.026959143,-0.2721500514,1.9986,0.667263123,-0.2021769494,0.3503033664,0.0078238128,0.1767142118,26.1011400545,46.5722672306,0.0054560808,0.962733148586248
COC1=C(N)C(I)=CC=C1,-412.461350513,13.2364474848,2065.5086876808,1378.7967261133,0.1500316046,3.3438561394,0.1202979691,0.0904151768,-0.2107131459,-0.0298827923,249.0508,1551.3863560034,0.3633983364,-0.3533799145,0.0309796206,-0.3176289237,1.9987887974,-0.4692888697,58.9450908136,81.8358525074,0.0251696206,-0.26693368,1.99863,0.6525016748,-0.2599452194,-0.3664375197,0.0169409523,0.1337083629,24.4170749435,48.0185546046,0.00526,-0.5043250511185522
COC1=C(N)C=C(I)C=C1,-412.4605960811,16.1730862103,2295.0629918571,1256.888402214,0.1499678598,3.8151840151,0.1187757699,0.0899554396,-0.2087312095,-0.0288203302,249.0508,1137.4759552874,0.531000748,-0.3281221453,0.0318429543,-0.2950936539,1.9988033807,-0.4189463684,78.0248353466,75.6689417877,0.0267638071,-0.2289963129,1.9986433807,0.6261257001,-0.284280674,-0.3791264308,0.0187197004,0.1155412358,28.9640527706,46.1414934715,0.00513,-0.7324734599948033
COC1=C(N)C=CC(I)=C1,-412.4605496421,14.8752891045,2175.5171388729,1537.8157782626,0.1499835967,3.3592854209,0.1174364459,0.0889146143,-0.2063510602,-0.0285218316,249.0508,1325.6503337808,0.3451126549,-0.3112605808,0.032383678,-0.2408475407,1.9987961226,-0.4285865609,67.8404117648,82.5603800168,0.0268050037,-0.2489591918,1.9986380613,0.6270140252,-0.2823485649,-0.3192127483,0.0194341692,0.1156515006,28.919683678,46.2466891045,0.0051855096,-0.19525614231422828
COC1=C(NC(=O)OC(C)(C)C)C=C(I)C=C1,-757.9047225913,15.6107918293,6252.1539618567,2260.8053940114,0.2861963847,5.3059187733,0.1254903142,0.0949566007,-0.2204469149,-0.0305337134,349.1678,1882.6195132124,0.4305838744,-0.334602003,0.0319082534,-0.2647854283,1.9987968985,-0.4370193666,78.6636495953,75.8555164921,0.0268577053,-0.2366162564,1.998646917,0.62720952,-0.2696605107,-0.3018384113,0.0191054915,0.1293975951,29.2106637323,45.7964642977,0.005203209,0.13688520681286187
COC1=C(NCC(O)=O)C=C(I)C(Cl)=C1,-1099.6071924035,17.2178455386,4818.4738906421,1760.8781844491,0.1897210503,6.1200971989,0.1325299043,0.0896106874,-0.2221405917,-0.0429192168,341.5325,1948.7371875614,0.26779043,-0.3268158835,0.0324127581,-0.2800126428,1.9985987732,-0.4290534608,67.4826636075,75.5943118906,0.0289116711,-0.2655147639,1.9984800328,0.6552780281,-0.164324751,-0.2292509289,0.0157981502,0.1945308456,28.6463816604,45.3299584835,0.0054321391,2.2621331670091243
COC1=C(O)C(I)=CC(\C=C\C(O)=O)=C1,-698.0442962605,11.7724393238,5267.7029577058,2046.214507183,0.1909113237,3.5826047479,0.1481264272,0.0792770604,-0.2274034876,-0.0688493668,320.0832,1429.2748827934,0.2454712983,-0.4969600253,0.028213203,-0.2940225659,1.9986561441,-0.5119951227,60.3648978635,79.291881861,0.0267611325,-0.2975682725,1.9986322882,0.651821106,-0.2284059927,0.2382980567,0.0053499652,0.1910470657,24.6389602364,47.846944903,0.0053273976,1.2364199171257622
COC1=C(O)C(I)=CC(\C=N\NC(=O)C2=CC=CC(F)=C2)=C1,-1024.1533631215,17.5558103462,11093.1245470266,2588.1404137607,0.2699631079,8.2418311765,0.1381285665,0.0794078117,-0.2175363783,-0.0587207548,414.1743,2895.6519718829,0.2945643555,-0.4931572467,0.0282704767,-0.2835316701,1.9986400091,-0.5055306796,73.5202911719,81.3849242639,0.0266959835,-0.284466013,1.9986187851,0.6458456873,-0.2009901885,0.2232906897,0.0056388493,0.1739768246,25.6766535937,47.0549082298,0.0056333381,1.9517871223877536
COC1=C(O)C(I)=CC=C1,-432.3238782925,15.6827328751,2039.933729404,1088.3090101189,0.1371776183,5.5725635556,0.1273797055,0.0984007088,-0.2257804144,-0.0289789967,250.0356,1324.5214210606,0.3791021066,-0.381563596,0.0325190276,-0.3588548419,1.9987799909,-0.492637966,71.678049487,83.305727269,0.0261198637,-0.2888992421,1.9986200091,0.6455363562,-0.2131406837,-0.3371358413,0.0174197092,0.1556794953,25.3274787925,47.4355468721,0.0056096728,-1.646105014746754
COC1=C(O)C=C(I)C=C1,-432.3231352499,15.2486830663,2279.8683908215,1701.2483330401,0.1371148338,5.2512514873,0.1265443241,0.0953628373,-0.2219071615,-0.0311814868,250.0356,1348.2121254331,0.4667600666,-0.3145277196,0.031780013,-0.2626981885,1.9988,-0.4177828265,82.5229896805,76.4719210405,0.0266103571,-0.2376224165,1.9986500065,0.6263370637,-0.2637776008,-0.2889899622,0.0200205908,0.1290779219,29.2825820679,45.7927901554,0.0052200065,0.16736310586863423
COC1=C(O)C=CC(I)=C1,-432.3231497583,11.6251392217,2154.3744789258,1480.2584935382,0.1371078207,3.4761736193,0.1262587495,0.0946611964,-0.2209199459,-0.0315975531,250.0356,1306.0649847245,0.3995513497,-0.3164653816,0.0322913116,-0.2441558537,1.9987998985,-0.4275401196,77.0252602835,79.0480304794,0.0271105449,-0.2404890505,1.9986499149,0.6263487052,-0.2610539938,-0.269612292,0.0204521285,0.1295001793,29.3540236226,45.7480554722,0.0052100657,2.0150981661789307
COC1=C(OC)C(=CC(I)=C1)C(O)=O,-659.978404603,12.5420333526,3587.893454382,1868.2289575536,0.184516288,8.8769664633,0.1502747424,0.0942191678,-0.2444939102,-0.0560555746,308.0722,1836.5648278623,0.5168893293,-0.4271988348,0.0287102697,-0.2134760175,1.9986580994,-0.4305611082,98.7382834281,68.8991526923,0.0281121548,-0.2227359731,1.9986489641,0.6258849183,-0.2419414765,0.2944877163,0.0051001368,0.1709854916,30.2954134899,44.6759069167,0.0053473525,1.9806331554357022
COC1=C(OC)C(C=O)=CC(I)=C1,-584.7802987176,4.7272243922,3239.3243229155,1403.1645830622,0.1778762233,6.8554161765,0.1543599525,0.0848691724,-0.2392291248,-0.0694907801,292.0728,1928.177093245,0.4765391589,-0.4235898977,0.0277994016,-0.2129850728,1.9986495164,-0.4250537888,92.2739568081,69.9151883114,0.0279437581,-0.2247905136,1.9986497318,0.625791029,-0.2594796442,0.1491177881,0.0052334909,0.1598548215,29.9877931649,44.9038305065,0.0052830601,1.8663730233795872
COC1=C(OC)C(I)=C(C=O)C=C1,-584.781449275,3.337875876,3043.403865269,1592.1237448342,0.1777287772,5.8430389088,0.1554415192,0.0897610799,-0.2452025991,-0.0656804394,292.0728,1664.8563119831,0.604948548,-0.5339689965,0.0249354308,-0.2612765571,1.9985393208,-0.504664106,85.4940137871,61.9433968849,0.0258588187,-0.2220835997,1.9985793208,0.6923296926,-0.1716201729,0.2343148957,0.0053481887,0.2013580907,21.9484871333,48.2236484517,0.005262762,1.4317183249063061
COC1=C(OC)C(I)=CC(C=O)=C1,-584.7832237899,3.5483713927,3152.3096380206,1596.6774712128,0.1777506561,2.4649777359,0.1570993576,0.0885050377,-0.2456043953,-0.0685943198,292.0728,1714.3000576091,0.3357048323,-0.4900390771,0.0270379814,-0.262350635,1.9986003991,-0.4883311556,77.5462370469,69.0100045434,0.0274687795,-0.2686334284,1.9986003991,0.6574291567,-0.1947668459,0.1708613344,0.0055607981,0.1878699325,26.2826678094,46.4019095596,0.0055907981,2.879236697919752
COC1=C(OC)C(I)=CC=C1I,-482.3569574969,1.2405910665,2216.310063609,2161.6426611272,0.1568053656,0.2349749457,0.141809575,0.1031638957,-0.2449734707,-0.0386456794,389.959,1777.6949304712,0.3822644066,-0.4278980836,0.0299790906,-0.2564066483,1.9986300186,-0.4812290605,81.2384120667,69.2215855875,0.0271589235,-0.2679739162,1.99859,0.6596325286,-0.2125128639,0.1302462963,0.0165212621,0.186023444,26.2941870464,46.6912732285,0.0056298886,0.30335618411337717
COC1=C(OC)C=C(C(O)=O)C(I)=C1,-659.9716388946,10.4079277197,3652.8651351095,1931.4315127786,0.1846448705,3.3778539388,0.1398930705,0.091700377,-0.2315934474,-0.0481926935,308.0722,1850.3305576843,0.5675778836,-0.3289922284,0.0301736101,-0.2200502838,1.9987497128,-0.4305674394,100.2774675055,71.4625531663,0.0264775691,-0.1958336328,1.9986241865,0.6656229951,-0.1964090249,-0.1435736712,0.0168315105,0.1856107427,29.5548704067,43.7785508946,0.0051460609,1.0051436189045462
COC1=C(OC)C=C(I)C=C1,-471.556243963,12.3697558485,2639.7095829584,1481.2351210128,0.1667055206,2.2567753431,0.1259220073,0.0948751283,-0.2207971356,-0.031046879,264.0624,1774.9873050605,0.4472372784,-0.3180732262,0.0324405373,-0.2518747309,1.9987887003,-0.4257473835,79.5987415742,76.9951693168,0.0272041121,-0.2361366797,1.9986409145,0.6253430086,-0.2718002008,-0.2827859873,0.0201318084,0.1295437069,29.2550528031,45.8059852654,0.005223899,1.3099815285400416
COC1=C(OCC=C)C(I)=CC(C=O)=C1,-662.0800126592,4.4841775631,4036.2322176487,1873.2516958334,0.2135519672,3.6387198934,0.154738683,0.0875525252,-0.2422912082,-0.0671861579,318.1106,1992.5299576986,0.3089070539,-0.4966858151,0.0269507412,-0.2586354658,1.9986094716,-0.4957242431,75.8639368259,68.9929028774,0.0273313896,-0.2671051286,1.9986094716,0.6626644238,-0.1961883048,0.168050824,0.0055737793,0.1836403865,26.076562085,46.3546138327,0.005603045,3.7739590537825514
COC1=CC(=C(I)C=C1)C(F)(F)F,-693.9530946477,12.3861134009,3048.1128697296,1524.8779481929,0.1400355988,5.3907941812,0.1378290416,0.1002035228,-0.2380325644,-0.0376255188,302.0345,1419.7910850928,0.2667408847,-0.3089935881,0.0312559881,-0.2464718772,1.99873,-0.4307706112,93.796943122,79.0682770051,0.027036497,-0.2419572176,1.99859,0.6793894908,-0.1817136702,-0.1353551231,0.021790998,0.1864469959,28.2497733653,45.1402282928,0.00575,-1.2711418812512951
COC1=CC(=C(I)C=C1)S(F)(=O)=O,-1004.6819940419,13.1695842618,3259.9759852922,1547.0146932494,0.1383181284,6.865072812,0.1532008676,0.0937089875,-0.2469098551,-0.0594918802,316.0855,1558.5570437479,0.2373793999,-0.2888675542,0.0337773761,-0.2608705368,1.998642636,-0.397117694,105.4930363721,78.5562690143,0.0302997906,-0.2574774893,1.99853,0.6771622322,-0.1260757405,-0.0483784507,0.0203597037,0.2336777234,29.0826853069,43.9000111683,0.0055782804,2.014354353821896
COC1=CC(=CC(I)=C1)C(F)(F)F,-693.9572915953,10.5771153129,3343.9006656951,1498.2169212895,0.140027356,3.9013808866,0.1424450373,0.1044504143,-0.2468954517,-0.037994623,302.0345,1556.5397097709,0.6011508473,-0.342322845,0.0323232788,-0.2861893921,1.998804904,-0.4274368387,106.0666304522,64.084414471,0.028179335,-0.210379015,1.998674904,0.6268774053,-0.2409060985,-0.2150083789,0.0204203841,0.1675235801,30.2239811985,44.5930343541,0.0053254801,1.635466450325892
COC1=CC(=CC(I)=C1)C(O)=O,-545.5797348139,6.3993398585,3007.5746093826,1328.8617865298,0.1494400118,2.4803842025,0.1510942342,0.0937075458,-0.24480178,-0.0573866883,278.046,1730.6358311399,0.572595454,-0.4376390376,0.0287991271,-0.2263559432,1.998682943,-0.4331595577,102.205713135,64.6210701434,0.0281052222,-0.2156426551,1.9986699989,0.6277289099,-0.2517284239,0.2532292593,0.0051005951,0.1620012972,29.9227146,44.7471365321,0.0053020164,2.3783910866016837
COC1=CC(=CC(I)=C1)N(=O)=O,-561.503606288,14.5420985016,2939.9361355048,1368.0467545341,0.1368931207,5.9548224853,0.1751180765,0.0779179409,-0.2530360174,-0.0972001355,279.0338,1354.9365851174,0.5440247957,-0.4393960753,0.0291168177,-0.207404203,1.9986957315,-0.4450118725,111.390275597,63.4308704117,0.028425234,-0.2182353061,1.99868,0.6272390696,-0.2165488462,0.3227961583,0.0047780542,0.1909021095,30.4561329021,44.0655467093,0.0054256108,1.9920579956865738
COC1=CC(=CC=C1I)C(O)=O,-545.5806474264,5.5193476639,2939.0343085765,1467.0744630766,0.1496582889,2.16207856,0.1500676962,0.0929450832,-0.2430127794,-0.057122613,278.046,1525.5104737257,0.3594197962,-0.5028667274,0.0278300163,-0.3266787365,1.9986399965,-0.4793229796,84.2401127167,69.2483115553,0.0270000452,-0.2639573586,1.9986399998,0.6488503985,-0.2164754479,0.2564187489,0.0060335986,0.1861130276,25.2258900264,46.5822726422,0.0056645381,1.2865473182457237
COC1=CC(B(O)O)=C(I)C=C1,-533.0180793324,10.9970440365,2890.7251013539,1417.0279375554,0.1598516702,4.9733589227,0.1331522017,0.0989597707,-0.2321119724,-0.034192431,277.8529,1342.3920988979,0.404928572,-0.3446662569,0.0308497746,-0.2088867195,1.9987681805,-0.4618802307,71.8273618668,72.5861582323,0.0263164795,-0.2139051641,1.9986182514,0.6731964567,-0.2998117839,-0.2142554908,0.0195836301,0.1172603867,26.9706439693,46.2343748758,0.0050717894,0.8897929723965843
COC1=CC(Br)=C(I)C=C1,-2927.7696013581,11.0992961747,2885.2694074365,1435.0235605796,0.1229468505,4.2218705214,0.1407829832,0.0953883443,-0.2361713276,-0.0453946389,312.9323,1583.7932319984,0.0970871758,-0.3298560663,0.0309688403,-0.2505947049,1.9985248067,-0.4345670129,61.7978298246,73.3469440385,0.0285744201,-0.2878138148,1.99844,0.6558522094,-0.1705725493,-0.0579073136,0.0194878484,0.1911015453,28.7961941528,44.814453048,0.0055351933,3.27589314430501
COC1=CC(Br)=C(OC)C=C1I,-3042.171986,9.2665,3903.2936,1723.1875,0.158309,0.1957,0.12756,0.0939,-0.22146,-0.03366,342.9585,1649.072,0.351996,-0.385032,0.03332,-0.29472,1.99878,-0.504112,75.425,78.1697,0.02745,-0.26573,1.99863,0.6499370673,-0.20295,-0.278097,0.01847,0.179808,26.3578,46.7842,0.00566,1.043567376211596
COC1=CC(Br)=CC(C)=C1I,-2967.032691,7.664,3571.828,1788.306,0.152564,1.1423,0.133335,0.103585,-0.23692,-0.02975,326.9591,1967.136,0.161822,-0.396632,0.03057,-0.2734,1.99869,-0.523667,60.5566,75.085,0.02578,-0.27486,1.99856,0.6837633732,-0.197899,-0.161071,0.02174,0.177667,21.399,48.3244,0.00547,-0.885272873492451
COC1=CC(Br)=CC(I)=C1,-2927.7717748263,10.9678539,3220.383002437,1372.9631498696,0.1229446534,3.205502195,0.1445356478,0.1005800105,-0.2451156582,-0.0439556373,312.9323,1715.29934822,0.6582367196,-0.3462024565,0.0317017297,-0.2874414303,1.9988247829,-0.4194621206,105.4711131061,64.7844182474,0.027927374,-0.2054393758,1.9986652171,0.628580948,-0.2508433091,-0.2302822596,0.0159316809,0.1664059243,30.51215428,44.5606006119,0.0053339146,1.3556003556863163
COC1=CC(Br)=CC(OC)=C1I,-3042.175277,7.3716,3958.9175,2030.67,0.158343,2.1056,0.13242,0.10317,-0.23559,-0.02925,342.9585,1541.805,-0.043247,-0.440775,0.03168,-0.30375,1.99872,-0.580344,47.3505,91.0249,0.02641,-0.34042,1.99861,0.6708621775,-0.142032,-0.099818,0.02353,0.194492,21.6923,49.0622,0.00605,-0.5761100319688015
COC1=CC(C(C)C)=C(OS(=O)(=O)C2=CC=C(C)C=C2)C=C1I,-1368.4823897814,10.9305184642,8499.5105516715,2932.1258062587,0.3554541887,5.0687664062,0.1420105699,0.0934422691,-0.2354528391,-0.0485683008,446.2992,2688.2464632557,0.2045350039,-0.4179297953,0.0311403731,-0.2593353798,1.9986976656,-0.5100420078,69.9904901533,82.2408628665,0.02689373,-0.2785086363,1.9986030662,0.6705332068,-0.1949448998,0.0080178823,0.0190828196,0.1782128244,25.3959761287,47.1995768042,0.0057394147,-0.628822630670223
COC1=CC(C(O)=O)=C(I)C=C1,-545.5716566857,5.6495101495,2784.9946317497,1397.0179596124,0.149470595,4.1484124826,0.1446122474,0.0918261629,-0.2364384103,-0.0527860845,278.046,1537.4653114707,0.3280299388,-0.4181121507,0.0261206183,-0.1996357197,1.9985722723,-0.4217469556,94.3306217501,75.370373693,0.0261189423,-0.227839002,1.9985999672,0.6646694542,-0.1864883555,0.3582051758,0.0049359222,0.1799400061,28.5131390901,44.7382673027,0.0053328565,0.5978118037948539
COC1=CC(C)=C(Cl)C=C1I,-855.903435,11.1916,2863.1395,1467.559,0.152772,4.3462,0.13372,0.09869,-0.23241,-0.03503,282.5081,1535.817,0.224994,-0.36849,0.03209,-0.2857,1.99876,-0.489409,70.3544,80.8915,0.02685,-0.27979,1.99861,0.6499370673,-0.196761,-0.207274,0.01882,0.177009,26.1424,46.9826,0.00568,1.412362813939453
COC1=CC(C)=C(OC)C=C1I,-510.818634,12.385,2931.2825,1768.302,0.196227,2.72795,0.12008,0.09206,-0.21214,-0.02802,278.0892,1768.302,0.323233,-0.3872975,0.03304,-0.29848,1.99878,-0.510958,63.8467,82.0938,0.02687,-0.26875,1.99863,0.6499370673,-0.222436,-0.328706,0.01795,0.149777,25.6958,47.425,0.00556,-0.4777592472395813
COC1=CC(C=O)=C(I)C=C1,-470.3813681838,1.5908836296,2526.2178454545,1354.3661926468,0.1429862353,4.0571109646,0.1566078472,0.0823398542,-0.2389477014,-0.074267993,262.0466,1195.399792155,0.4086609672,-0.4719732223,0.0249831612,-0.2550954521,1.9985588237,-0.4450855858,93.542578709,69.0948065198,0.025935516,-0.217727854,1.9985958829,0.6563070347,-0.2138668083,0.2151285008,0.0050769672,0.1766489228,25.8017434559,46.6473287917,0.0051141133,2.0770344584608633
COC1=CC(C=O)=C(OC)C=C1I,-584.7856297083,6.0501585159,3279.6643270386,1456.9972799335,0.1784063275,3.101284275,0.1482095246,0.0783369282,-0.2265464528,-0.0698725964,292.0728,1761.3633089009,0.5629091025,-0.5244475819,0.0282939831,-0.3179984306,1.998669763,-0.4961052416,91.1637809795,65.4764245822,0.0276698417,-0.2366047638,1.9986598305,0.6502980521,-0.227348985,0.1964627036,0.0058887606,0.1948838378,25.5657518679,46.1347713214,0.0056298056,2.032900769880121
COC1=CC(C=O)=CC(I)=C1O,-545.5536856736,4.977714841,2816.4914909036,1639.8275390568,0.1487158901,4.2956759908,0.1497704079,0.0876804748,-0.2374508827,-0.0620899331,278.046,1582.997455028,0.2477620077,-0.5019158313,0.0266752594,-0.2856365381,1.998620003,-0.5024788826,75.913533282,82.0166468425,0.0271134707,-0.2963384524,1.998620003,0.6459104082,-0.1895649241,0.1709777574,0.0056812218,0.1877571206,25.9598258873,46.7490349464,0.0057054448,-0.07958029014888979
COC1=CC(C=O)=CC(I)=C1OC(C)=O,-698.0462655535,3.3560083067,3885.2678418786,1757.7766046927,0.1892485404,3.3102976622,0.1616860294,0.0888428767,-0.2505289061,-0.0728431527,320.0832,1848.0319302299,0.3702160748,-0.484239615,0.0274928588,-0.2567051393,1.99858,-0.4810986273,89.9728617939,69.2486384578,0.0279358596,-0.2613394981,1.99858,0.6620935373,-0.1746238257,0.1951616405,0.005583583,0.2123922601,26.5601097902,45.9143445295,0.0056212776,1.5152938044280861
COC1=CC(CC#N)=CC(I)=C1OC,-602.9747698141,12.6167298081,3668.7468506246,1979.5671412794,0.1965690602,4.2366715061,0.1382770153,0.1042244564,-0.2425014717,-0.0340525588,303.099,1867.5499196968,0.4347566042,-0.387866582,0.0321387773,-0.3485194284,1.9987476805,-0.4821624898,77.7863014677,69.3691966954,0.0271359514,-0.2549906612,1.9986024639,0.6613154656,-0.2036726806,-0.2780365667,0.0184243729,0.1775693551,26.310827872,46.6940010953,0.0055349278,2.4017450072247755
COC1=CC(CO)=CC(I)=C1O,-546.7337912795,14.5657685166,2936.6518692604,1475.305330768,0.1728537263,4.1199319028,0.1259788656,0.0967850237,-0.2227638892,-0.0291938419,280.0618,1552.9734411144,0.403696329,-0.3871817755,0.0327895679,-0.3515755843,1.9987799956,-0.4986737109,70.6905288344,83.5760603967,0.0264198952,-0.2804136892,1.9986200019,0.6455339633,-0.2205582728,-0.3452885237,0.0184595626,0.1569207724,25.6608515672,47.4259165383,0.0055998351,0.8209859543095857
COC1=CC(CO)=CC=C1I,-471.5683739364,10.2592394597,2572.3571452062,1756.0725357467,0.1673535663,1.8090673487,0.1297684171,0.1021917584,-0.2319601755,-0.0275766587,264.0624,1574.4372826256,0.224831696,-0.3602076084,0.0320581978,-0.281766498,1.99875,-0.4872834849,63.5414254554,80.7554006692,0.0264,-0.2857459962,1.9986190989,0.6473905226,-0.219303446,-0.2154188842,0.0219451435,0.1511478855,25.2597942941,47.5270689733,0.0055790989,0.46161542879669415
COC1=CC(Cl)=C(I)C=C1,-816.6409520064,11.5068262615,2485.8710516198,1225.0456221047,0.1231027781,4.2861415164,0.1388697352,0.0972878812,-0.2361576164,-0.0415818539,268.4813,1585.6583498462,0.1107418111,-0.2957294823,0.0313894703,-0.2628080819,1.99857,-0.4058100112,64.2720925891,76.8028912987,0.0281846027,-0.2903208949,1.9984648676,0.6538021101,-0.1652868793,-0.0993006208,0.0202814246,0.1887294879,27.9369529692,45.5662928612,0.0054651324,0.4449285641948266
COC1=CC(Cl)=C(I)C=C1N,-871.9439075308,16.2737434877,2799.185975654,1579.765860639,0.1415435023,4.9905470892,0.1256732402,0.0855718153,-0.2112450555,-0.0401014249,283.4959,1394.3848340071,0.3535739177,-0.3242854397,0.0317480026,-0.3078409501,1.9986026675,-0.4155095977,65.1045833498,75.4889015525,0.0281820104,-0.2624947101,1.9984826675,0.6551735802,-0.1825620806,-0.2882751243,0.0160472999,0.1760880284,28.2783528992,45.7074263531,0.0053573325,0.8464200640815889
COC1=CC(Cl)=C(OC)C=C1I,-931.0420849727,9.2346907298,3255.4157157686,1409.8002445804,0.158368841,0.6463378306,0.1288164346,0.0953278799,-0.2241443145,-0.0334885547,298.5075,1761.6038505198,0.3241673133,-0.3830145182,0.0331629536,-0.2942776536,1.9987759748,-0.5044109429,74.3136663837,79.3237559848,0.0273194957,-0.2698878938,1.9986379874,0.6498400897,-0.197011166,-0.2701285611,0.0185691898,0.1792355834,26.2227176045,46.8230753684,0.0056680504,0.2833009952640229
COC1=CC(Cl)=CC(Cl)=C1I,-1276.125072,8.8213,3071.1142,1372.557,0.114743,3.6651,0.14502,0.10028,-0.2453,-0.04474,302.9264,1986.596,0.007356,-0.361019,0.03155,-0.29731,1.99856,-0.475045,57.9619,77.362,0.02866,-0.31712,1.99847,0.6785714286,-0.103337,-0.034932,0.01979,0.234249,24.0893,46.7285,0.00577,-1.6778178214583856
COC1=CC(Cl)=CC(I)=C1,-816.6430232034,11.5173376987,2599.8647312136,1225.1592524018,0.1231549746,3.2128675971,0.1433129449,0.1018655715,-0.2451785165,-0.0414473734,268.4813,1261.2859688368,0.6556394421,-0.3388066746,0.0319227968,-0.2928633012,1.9988348729,-0.4168108632,106.4195331834,64.8687016434,0.0278373734,-0.2053531701,1.9986751271,0.6280839683,-0.2447871371,-0.2600031142,0.0174654677,0.1657881311,30.3493712611,44.6042383971,0.0053343644,3.3285682484336117
COC1=CC(Cl)=CC=C1I,-816.643868,7.9265,2481.6049,1578.868,0.123343,1.8263,0.135695,0.103345,-0.23904,-0.03235,268.4813,1561.7065,0.212831,-0.363697,0.03215,-0.28787,1.99875,-0.485176,73.3717,79.1128,0.02688,-0.2885,1.99862,0.6491504091,-0.190519,-0.154181,0.02263,0.178117,25.5926,47.0608,0.0057,0.6816667743058811
COC1=CC(F)=C(C=O)C=C1I,-569.5583194136,3.5243481249,2772.2011588661,1693.4021446464,0.1359953358,5.9619354145,0.1562751428,0.0903210683,-0.2465962111,-0.0659540745,280.0371,1442.8462869611,0.0317300457,-0.4922548705,0.0270274718,-0.2864661308,1.9986186264,-0.4948629004,68.7002574,81.2293646922,0.0274039548,-0.300377843,1.9986186264,0.6484501944,-0.1650452984,0.1781401266,0.0057027472,0.1950580529,26.0970315931,46.7000193802,0.0057154944,1.6811936788612398
COC1=CC(F)=C(I)C=C1,-456.3299228498,11.7103572338,2215.7888167405,1224.959237341,0.1243484043,4.0354098501,0.1336700875,0.0998129786,-0.2334830661,-0.0338571089,252.0267,1385.5158341452,0.0992559748,-0.4087354791,0.0319860326,-0.3276175097,1.99868,-0.5317690191,65.6954110901,91.4261430496,0.0264835544,-0.3470008891,1.99855,0.6421329051,-0.1700553137,-0.1484266329,0.0227798372,0.1782645168,25.902628525,47.3188873652,0.0060252065,0.4307939808567201
COC1=CC(F)=CC(I)=C1,-456.3303620564,12.6611252504,2193.7846116361,1222.2641467595,0.1241574309,3.00228514,0.1402543241,0.1027604456,-0.2430147697,-0.0374938785,252.0267,1288.0059655117,0.6723889995,-0.3378863955,0.0321667757,-0.3102271783,1.9988504606,-0.4167208002,108.7122563144,65.0800126297,0.027435721,-0.2054910512,1.9986847697,0.6278454134,-0.2386771636,-0.31818497,0.0172936115,0.1600241339,30.1008556092,44.7042089745,0.0053261515,0.9876537337717822
COC1=CC(I)=C(Br)C=C1,-2927.7694251142,12.2480161909,2979.5115355053,1404.7461087847,0.1229416544,4.261783558,0.1419126669,0.0946142451,-0.236526912,-0.0472984219,312.9323,1368.3630253844,0.4461862506,-0.3471694332,0.0319878604,-0.289548945,1.99858,-0.4298363503,80.016123696,61.0647402403,0.0293472989,-0.2396602541,1.99848,0.6583153958,-0.1816066044,-0.2164574009,0.01422272,0.1966161267,29.416717906,44.0332021977,0.0054594385,1.1818034750174158
COC1=CC(I)=C(C=C1I)N(=O)=O,-572.2982,14.1389375,2749.0839,1669.4125,0.128105,5.9602,0.17233,0.08055,-0.25288,-0.09178,404.9304,1664.68325,0.651964,-0.435653,0.0281,-0.2264,1.99855,-0.425099,124.8995,65.8566,0.02855,-0.21409,1.99859,0.6621302706,-0.128181,0.386785,0.00545,0.261581,30.2288,42.8102,0.00559,0.3723247411775321
COC1=CC(I)=C(C=O)C=C1,-470.3843023396,2.7672421205,2513.9428172321,1661.6911909772,0.1430744653,5.5068132878,0.1572990131,0.0917964876,-0.2490955007,-0.0655025256,262.0466,1548.7795257277,0.8010376636,-0.4703105425,0.0257889493,-0.2132848082,1.9985939993,-0.4398338182,112.2795338842,56.3205099813,0.026761847,-0.1694293568,1.9986295301,0.6583228842,-0.2290129073,0.2043664786,0.0050969639,0.179656367,26.2821456649,46.0265331724,0.0050350409,4.113233993812215
COC1=CC(I)=C(C=O)C=C1OC,-584.7764892371,3.5390713256,3279.7148315734,1776.3987498722,0.1779647839,6.6002505196,0.1535827504,0.0868963296,-0.24047908,-0.0666864208,292.0728,1461.8699452332,0.6178577953,-0.4887350632,0.0256027841,-0.2538909347,1.9985604228,-0.4420805101,111.072332311,71.6102908626,0.0267224601,-0.1928435265,1.9986082199,0.6598036509,-0.2036713778,0.2640451802,0.0049101113,0.1887501793,27.565384372,45.1458930941,0.0053871629,0.16667809736778283
COC1=CC(I)=C(Cl)C=C1,-816.640538213,12.9690675496,2451.8512168972,1385.5570633829,0.1231079763,4.2562829344,0.1407111656,0.0966409173,-0.2373520829,-0.0440702484,268.4813,1367.9959494458,0.4516356288,-0.3144949735,0.0323828046,-0.3003247778,1.99862,-0.4027914722,82.6925500632,64.4752249145,0.0289581537,-0.2422386529,1.9985053491,0.6559888435,-0.1762038592,-0.2539203597,0.0148683903,0.1943147231,28.5631881679,44.7877718861,0.0053886036,0.4462852319044953
COC1=CC(I)=C(F)C=C1,-456.328031177,13.551576375,2114.6289250551,1605.5337645732,0.1242373684,3.7892491151,0.1350961876,0.0982802572,-0.2333764448,-0.0368159304,252.0267,1363.3547255296,0.4085962004,-0.4236428681,0.0328410136,-0.3642284893,1.9987352118,-0.5249994976,85.1627462553,79.1761780447,0.0272110136,-0.3000328672,1.9985952118,0.6448604436,-0.1809926686,-0.2891525882,0.017210885,0.1847752898,26.3928321526,46.6232459221,0.0059695764,1.1262952697969908
COC1=CC(I)=C(F)C=C1C,-495.588727,12.6616,2463.5913,1486.072,0.153793,3.6071,0.131795,0.096585,-0.22838,-0.03521,266.0535,1346.753,0.349273,-0.426867,0.03298,-0.34447,1.99872,-0.539437,77.1285,83.4556,0.0272,-0.30613,1.99858,0.6445877911,-0.18901,-0.269411,0.01807,0.178443,26.3456,46.9098,0.00597,2.503761653447011
COC1=CC(I)=C(F)C=C1Cl,-915.8108575818,9.3541761983,2785.7601615897,1390.0957998331,0.1159433093,2.9825690985,0.1397829148,0.0990189376,-0.2388018525,-0.0407639772,286.4718,1516.9039846927,0.3623249575,-0.4259315851,0.0330244065,-0.3395640386,1.9987171353,-0.5337721897,86.7615189769,80.4179144974,0.0277008498,-0.3054832892,1.9985890451,0.6442426676,-0.1654347897,-0.196898818,0.0188783442,0.2063413358,26.869257293,46.3006043818,0.0060447744,1.5595793023607212
COC1=CC(I)=C(I)C=C1OC,-482.3530895388,11.1782021831,3411.9054050598,1883.0245386093,0.1574990039,4.8572472792,0.1474844531,0.0864437169,-0.23392817,-0.0610407362,389.959,1622.7417915027,0.2562292416,-0.3162627712,0.0306782557,-0.226384229,1.9984746706,-0.3766813206,65.5200443917,67.0985236937,0.0297031261,-0.2594534388,1.9984305991,0.6601239275,-0.1859367965,0.012368808,0.0119760872,0.1855376608,31.0595722289,43.3549689992,0.0054825157,0.12127026484158909
COC1=CC(I)=C(N)C=C1,-412.4587301652,11.4090860351,2157.9324170363,1699.2058270607,0.1499584336,2.322587091,0.1175784954,0.0863668136,-0.203945309,-0.0312116819,249.0508,1191.0899157651,0.383834144,-0.3489662523,0.0311598178,-0.3013594882,1.9987856636,-0.4640491945,61.6756025421,80.4334616405,0.0255778724,-0.2534976188,1.99863,0.655424866,-0.2608709803,-0.3672585568,0.0166972544,0.1378341727,24.7971757479,47.722345186,0.0052386727,1.7035113587766135
COC1=CC(I)=C(NC(=O)OC(C)(C)C)C=C1,-757.900327225,12.4457481325,5764.9284250604,2165.7691883413,0.2856966053,4.1525779874,0.1322895345,0.0976689835,-0.229958518,-0.034620551,349.1678,2144.4649402696,0.4959837072,-0.3327076062,0.0318637749,-0.2877272581,1.9987505875,-0.4390645186,82.445016509,64.6043455533,0.0270793342,-0.2164061206,1.9986094475,0.6696757133,-0.2207304735,-0.3146546791,0.0169185452,0.1716253592,25.8613765437,46.1539926633,0.0053414636,1.1207775434230123
COC1=CC(I)=C(OC)C=C1I,-482.361514,0.0,2514.4566,1940.854,0.15798,5e-05,0.129625,0.092075,-0.2217,-0.03755,389.959,1979.6715,0.375016,-0.441948,0.03193,-0.27447,1.9987,-0.505213,77.0876,77.0617,0.02761,-0.26351,1.99863,0.6493077407,-0.209319,-0.006073,0.01397,0.179413,26.323,46.7981,0.00567,1.2748231079066643
COC1=CC(I)=CC(=C1N)N(=O)=O,-616.813538,13.1127497351,3193.2445343704,1426.8391091629,0.155206,5.9805695336,0.15267,0.06647,-0.21914,-0.0862,294.0484,1590.9583874922,0.2152630339,-0.4366980042,0.02881,-0.19989,1.99865,-0.4609670042,76.899902861,82.9229484635,0.02784,-0.2520149947,1.99864,0.6246460455,-0.2264985048,0.2706709936,0.00487,0.1637859989,29.9883497351,45.315200106,0.0054,2.7265415870951184
COC1=CC(I)=CC(C=O)=C1O,-545.5534575793,6.5312383582,2840.7954177694,1424.0220920555,0.1484807719,0.7272736113,0.1573094295,0.0799813585,-0.237290788,-0.077328071,278.046,1354.617078126,0.2384220993,-0.4133394582,0.0282152918,-0.1886581226,1.9986404264,-0.4384498137,86.5898264071,78.9122794602,0.0274744121,-0.2598604708,1.9986402132,0.6228718475,-0.2352963743,0.3276732461,0.0042580963,0.1637545463,29.8219459501,45.1644308686,0.0054177357,3.821911767804985
COC1=CC(I)=CC(OC)=C1OC,-585.9537296403,9.6286240613,3300.1806647811,1689.5133014042,0.2012222833,1.4584437437,0.1321480186,0.0973043411,-0.2294523597,-0.0348436775,294.0886,1624.3329595702,0.6407330567,-0.3332059894,0.0324768597,-0.219858473,1.9987998426,-0.4354282349,91.6818660473,71.3197598426,0.0279592359,-0.2024911656,1.9986684157,0.6274799508,-0.2683198853,-0.2357079344,0.0208305265,0.140207079,30.1969884777,45.1395971064,0.0051708931,3.300477273996309
COC1=CC(I)=CC=C1C#N,-449.325242,7.3809,2520.0323,1286.97,0.132193,5.4986,0.15406,0.09663,-0.25069,-0.05743,259.046,1319.144,0.73823,-0.455195,0.02833,-0.3033,1.9987,-0.407337,118.3445,56.1809,0.02831,-0.19533,1.99869,0.627753304,-0.266208,0.203653,0.00589,0.184278,29.7424,44.0391,0.00535,1.5306177976161428
COC1=CC(I)=CC=C1CO,-471.5689453221,9.6632699054,2639.9186071347,1414.2164721507,0.1674795321,2.9052584014,0.1347296939,0.1014237378,-0.2361534318,-0.0333059561,264.0624,1593.2823184988,0.5895549734,-0.3239608469,0.032106417,-0.259492488,1.9988037427,-0.4186192277,93.5830999301,66.7565205579,0.0275953453,-0.2117782844,1.99866,0.6263053899,-0.2790212471,-0.2435665224,0.0203451658,0.1367913502,29.4751255447,45.2951849324,0.0051880196,2.740908288767269
COC1=CC(I)=CC=C1I,-367.961142,2.9368,1724.6842,1234.902,0.1228,1.9183,0.138635,0.099695,-0.23833,-0.03894,359.9328,1683.958,0.626555,-0.370149,0.03127,-0.2306,1.99872,-0.417147,103.6188,64.4385,0.0281,-0.21209,1.99866,0.6274386407,-0.268965,0.018245,0.01547,0.158846,29.7709,44.9985,0.00532,1.8222068205209665
COC1=CC(N)=C(C=C1I)C(O)=O,-600.8932001003,5.8157315565,3251.0175922325,1512.2354647821,0.1678277572,3.7115645881,0.1275074462,0.0874767671,-0.2149842134,-0.0400306791,293.0606,1530.0175326182,-0.1345878267,-0.4694831714,0.0275083426,-0.2180597832,1.9986024046,-0.5138086561,46.2779966845,94.4055298427,0.0267684808,-0.3214192827,1.9985896029,0.6485023173,-0.1977484094,0.2478242948,0.0055336857,0.1572792036,25.7150543434,47.8612943314,0.0056402045,1.1417160725914286
COC1=CC(N)=C(C=C1I)N(=O)=O,-616.817987,11.816,3179.8484,1616.11925,0.155208,7.384325,0.154375,0.072725,-0.2271,-0.08165,294.0484,1449.509,-0.13673175,-0.496025,0.02768,-0.24367,1.99859,-0.521106,52.2441,90.1129,0.0273,-0.31344,1.99859,0.6477344242,-0.167662,0.326699,0.00499,0.188635,26.2704,47.1871,0.00573,-0.012198811034765722
COC1=CC(N)=C(I)C=C1C(O)=O,-600.8874472611,13.8900775679,3241.4981949339,1696.6890958232,0.1679382744,8.1615048745,0.1312290267,0.0933179987,-0.2245470254,-0.037911028,293.0606,1611.9365184586,-0.0377978319,-0.3461183991,0.0314146002,-0.283700187,1.9987452267,-0.4858678382,45.9709704377,91.8248528805,0.0255761075,-0.3031870061,1.9985853128,0.6516933221,-0.2286628287,-0.2592061602,0.0193780365,0.1620081303,24.9036502428,48.0712690109,0.0053417363,0.1752755414084341
COC1=CC(N)=C(I)C=C1I,-423.266073,10.4521,2400.3773,1582.41,0.14124,5.2408,0.130825,0.084365,-0.21519,-0.04646,374.9474,1846.145,0.053969,-0.375532,0.02882,-0.2525,1.99872,-0.475735,46.1445,92.3096,0.02522,-0.29619,1.99859,0.6541063562,-0.243602,-0.078936,0.014,0.15598,25.3253,47.935,0.00538,-0.11471805282180181
COC1=CC(N)=CC(I)=C1,-412.462052565,15.5851501546,2228.9094649101,1382.4545988664,0.1498097408,3.5789381735,0.1240997115,0.0927179242,-0.2168176357,-0.0313817873,249.0508,1215.6668330951,0.7982354213,-0.3510547785,0.0323253325,-0.3287282739,1.99885,-0.4235801298,93.5895679494,65.3083561629,0.0275840416,-0.1896345893,1.9986753227,0.6280197676,-0.2873834164,-0.4212209467,0.0163677359,0.1224242421,29.4726851832,45.5811003427,0.0050940318,2.182926992512499
COC1=CC(O)=C(C=O)C=C1I,-545.5652909826,7.9442965839,2827.2012447562,1786.8498976298,0.1488789998,1.7451047122,0.1512949985,0.0846050032,-0.2359000017,-0.0666899953,278.046,1455.9522442949,-0.0878119338,-0.4761280212,0.0275999991,-0.2223600809,1.99861,-0.5063089888,57.3915007133,87.8479968315,0.0273099998,-0.3143899906,1.99861,0.6480490866,-0.171372013,0.3858187423,0.0040300019,0.1822819967,26.003699806,47.1375001068,0.0057,2.170626793849232
COC1=CC(OC)=C(I)C(C=O)=C1,-584.784174974,10.8852680015,3214.5262450977,1659.4044621845,0.1781432298,5.9342208636,0.1515953166,0.0796110689,-0.2312063854,-0.0719842477,292.0728,1450.4279366733,0.1945775907,-0.526672009,0.0254279046,-0.2405864952,1.9985489002,-0.5350817853,66.0852953641,79.4610558959,0.025524895,-0.2662599317,1.9985796334,0.6786928516,-0.1587187654,0.3376469503,0.0054186879,0.19497665,21.5830747147,48.8607716362,0.0053726684,-1.466579666331142
COC1=CC(OC)=C(I)C=C1C(C)C,-589.329115693,13.8617746106,3870.0294110292,1753.5828189995,0.2563476096,4.3246645904,0.1206864791,0.0954448304,-0.2161313096,-0.0252416487,306.1428,2245.3853653127,0.1132303466,-0.3750754003,0.0327086866,-0.2761008446,1.998740232,-0.5138084682,48.0342579309,90.454378328,0.0264404636,-0.2980600329,1.9985974778,0.6487842606,-0.2248231608,-0.2672353276,0.0213221127,0.1418492927,25.4558625494,47.995944492,0.0055750445,0.01989577290829752
COC1=CC(OC)=C(I)C=C1C=O,-584.7906870612,7.1377026231,3258.9660127617,1622.7839524848,0.1785177787,7.2654844202,0.1458831133,0.0867713877,-0.232654501,-0.0591117255,292.0728,1444.4988793392,-0.0522411018,-0.5005063569,0.0266605106,-0.2934654151,1.9985995999,-0.5038029571,55.6593989258,86.268796161,0.0269957901,-0.3093198838,1.9985896097,0.646968034,-0.1913402884,0.1584774562,0.00566081,0.17475934,25.7926083784,47.3443393178,0.0056620396,1.7796539246566168
COC1=CC(OC)=C(I)C=C1Cl,-931.040284,10.4122,3238.1138,1579.835,0.157935,4.2637,0.135315,0.098925,-0.23424,-0.03639,298.5075,1356.5975,0.190786,-0.367202,0.03193,-0.28631,1.99876,-0.488481,69.7627,82.7237,0.02684,-0.28453,1.99863,0.6487570799,-0.182496,-0.184763,0.01999,0.184721,26.4064,46.81,0.0057,0.3211493396742432
COC1=CC(OC)=CC(I)=C1,-471.5607141789,14.5581596491,2684.7533477056,1438.1314224401,0.1665888645,3.1561387797,0.1329633388,0.0991449627,-0.2321083014,-0.0338183761,264.0624,1309.8489353181,0.7492432972,-0.3491171297,0.0327211879,-0.336216471,1.9988594884,-0.4252136139,99.5575577761,65.4313423913,0.0276977991,-0.1952826112,1.9986747461,0.6275458646,-0.2703688661,-0.4016562184,0.0168113054,0.1380883337,29.8624982041,45.1832281687,0.0051815387,2.06809818021705
COC1=CC([C@@H](O)C(C)(C)C)=C(C=C1I)N(=O)=O,-832.9398469514,12.2024695886,5354.5606914865,2178.6446162062,0.291506506,5.1214334226,0.1685624999,0.0794965411,-0.248059041,-0.0890659588,365.1672,2450.8165895226,0.1245945218,-0.4921220819,0.0282301391,-0.2268817883,1.9986100073,-0.5144064439,75.5510048357,78.7093062636,0.0278099632,-0.2852738848,1.99861,0.6469478264,-0.1736333464,0.3797041312,0.0046203813,0.205418134,26.7343340594,46.4822995109,0.005770003,1.7444604604326819
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COC1=CC=C2OC(=O)C(=CC2=C1)C1=CC=C(I)C=C1,-852.4928852977,12.234327988,9224.747701585,2073.512813077,0.2481379068,7.9895237657,0.1517225012,0.0751142196,-0.2268367208,-0.0766082816,378.1656,2149.1436725428,0.5362175116,-0.4053456265,0.0268817446,-0.238060813,1.99864,-0.3975229043,97.7926350992,64.3183792606,0.02715,-0.2273237724,1.99865,0.6251990873,-0.31529275,0.1482274441,0.0053426409,0.1471186745,28.9867879719,45.2260013314,0.00529,1.4149563539143457
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COC1=CC=CC(C(O)=O)=C1I,-545.5712587891,7.738952458,2544.1952192283,1556.7320029985,0.149581822,4.4713495913,0.1448931789,0.0952667713,-0.2401599502,-0.0496264076,278.046,1350.5500376467,0.2756016363,-0.4930105428,0.027282495,-0.2790157318,1.9986055466,-0.4962733167,81.8033936178,75.9944516526,0.0263781664,-0.251375575,1.9986061996,0.6874926323,-0.1416157465,0.2678640798,0.0083951193,0.2003271342,23.5370678956,46.8624233389,0.0055957749,2.3564917561743934
COC1=CC=CC(C)=C1I,-396.417922,10.1434,1914.6255,1490.224,0.161197,3.1939,0.129145,0.103515,-0.23266,-0.02563,248.063,1311.397,0.198297,-0.395772,0.03075,-0.27714,1.99871,-0.522688,54.2251,75.0896,0.02542,-0.2678,1.99856,0.6848646948,-0.213427,-0.224869,0.01994,0.150019,20.7974,48.6673,0.00533,-0.10274426657748147
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COC1=CC=CC(CO)=C1I,-471.5676643635,10.4685751376,2341.4067154408,1530.2944683675,0.1675111249,4.0038863834,0.1312933024,0.1029941932,-0.2342874956,-0.0282991092,264.0624,1415.7809800813,0.2215841961,-0.394962001,0.0309651784,-0.2763441154,1.9987096682,-0.5246883631,59.2051262967,79.5205932729,0.025610313,-0.2670100016,1.99856,0.6868855569,-0.2142606965,-0.2209115668,0.0194258222,0.1581738044,20.6313257044,49.159047804,0.0053521991,0.031277518531888725
COC1=CC=CC(F)=C1C(=O)C1=C(I)C=CC(Cl)=C1,-1259.826644556,9.8126585526,5831.8722592528,2371.0930883176,0.2135756785,7.0853165116,0.1578061276,0.0851957365,-0.2430018641,-0.0726103912,390.5798,2124.356306352,0.4516767538,-0.433849826,0.02632896,-0.235728817,1.9985400228,-0.4104801324,108.3561698322,68.895758049,0.0271724813,-0.2083363145,1.9985700963,0.7035114751,-0.194514132,0.2136486361,0.006247247,0.1902655657,25.5420512339,45.2205924182,0.0060990999,0.9013220911904786
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CON(C)C(=O)C1=C(I)C=CC(Br)=C1,-3135.5098485092,7.1469645675,4774.6082958804,2009.3014744736,0.1818318213,4.2605997078,0.1454330593,0.1060895921,-0.2515226514,-0.0393434672,369.9841,1884.3278815045,0.4220560518,-0.3133175923,0.0306765725,-0.254833168,1.9986745787,-0.4098489662,107.0300348581,67.4506695206,0.0273752213,-0.2155323758,1.9985645787,0.6959328099,-0.2143937446,-0.0232101773,0.0242681883,0.1945330533,27.3899265175,45.3255235566,0.0054806835,1.2298330687470638
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CP(C)(=O)C1=CC=CC=C1I,-738.3054050188,4.3923300656,2412.7622870719,1309.342310734,0.1734600147,5.1851173676,0.1486227242,0.1079880935,-0.2566108177,-0.0406346307,280.0447,1487.8714584487,0.5207812087,-0.3218618315,0.0314569801,-0.2478285826,1.9986712129,-0.403643058,97.0367510033,63.3647476045,0.0284388362,-0.201545372,1.9985624257,0.6824854448,-0.2564545377,-0.0114914661,0.0228476479,0.1571472897,26.6262537693,44.7448543766,0.0048648515,1.5352985646950144
CS(=O)(=O)C1=CC(=CC(I)=C1)S(C)(=O)=O,-1417.9682841578,10.9064052298,5069.37496308,1910.9838568328,0.1824731845,3.8806004981,0.1689421457,0.1018501003,-0.270792246,-0.0670920454,360.1812,1883.8154238788,0.4247696023,-0.4228974613,0.0277026471,-0.2293696545,1.9986269385,-0.4110927833,117.6651567639,61.6052343631,0.029422246,-0.230948369,1.99866,0.6235985274,-0.211517849,0.6007043604,0.0045725813,0.2192955534,31.0914389019,43.4733612299,0.00557,1.8912782347296946
CS(=O)(=O)C1=CC=C(I)C=C1,-830.363764,4.6638,3128.9907,1385.09,0.139495,5.1185,0.156435,0.107665,-0.2641,-0.04877,282.0956,1681.895,0.579012,-0.327753,0.02997,-0.28872,1.99875,-0.394573,116.2781,56.902,0.02775,-0.21814,1.99867,0.6258653241,-0.251208,0.078308,0.02824,0.18106,29.4431,44.3628,0.00541,4.176643866952741
CS(=O)(=O)C1=CC=CC(I)=C1,-830.363457,6.4974,2811.4594,1773.075,0.139613,5.7536,0.154985,0.106975,-0.26196,-0.04801,282.0956,1447.7405,0.452691,-0.334263,0.03088,-0.2917,1.99874,-0.404582,106.7363,63.7221,0.02833,-0.23084,1.99866,0.6257079924,-0.240322,0.069801,0.02715,0.178172,29.9844,44.3908,0.00541,1.8994115692872657
CS(=O)(=O)NC1=CC(=C(C=C1I)C#N)C(F)(F)F,-1314.6204994412,5.2435105837,5828.268181603,1961.3500765114,0.1666236811,7.0455007951,0.1673383108,0.0947622336,-0.2621005444,-0.0725760772,390.1183,2050.2750831532,0.1732304436,-0.3655009829,0.0309399472,-0.284351515,1.998718796,-0.4706276196,88.5523875889,73.1267549916,0.0279553907,-0.2584767678,1.9986098035,0.658013442,-0.1654534851,-0.0266151386,0.0202388653,0.2580355068,26.2203263363,45.8300998949,0.0053928079,0.4755242960512027
CS(=O)(=O)NC1=CC(I)=CC=C1,-885.6603221631,4.8573465553,3532.6633530433,1530.5685420174,0.1578976582,4.5790323408,0.1428871397,0.1061720367,-0.2490591765,-0.036715103,297.1102,1689.1531110692,0.5543974469,-0.3337798836,0.0312925082,-0.2700071324,1.9987767635,-0.4167050541,102.0941780581,64.8920780373,0.0277797851,-0.2184511534,1.9986595609,0.6275397946,-0.2595903354,-0.1081195187,0.0234636811,0.1538513631,29.7056174696,44.958086586,0.0052841146,1.5896657573431063
CS(=O)(=O)NC1=CC=C(I)C=C1,-885.6611704963,7.0320029669,3752.797609226,1386.9296584905,0.1580665037,4.4961446944,0.1386674444,0.1044324815,-0.2430999258,-0.0342349629,297.1102,1438.3085459754,0.4207551618,-0.3013989852,0.03122,-0.26041,1.99876,-0.3993891113,94.3449376948,69.1297541462,0.02711,-0.2417251854,1.99864,0.6245664627,-0.2613933924,-0.1140179784,0.0243,0.1507745408,29.1608466622,45.3651037086,0.00533,1.823284032468049
CS(=O)(=O)NC1=CC=C(I)C=C1F,-984.8310870947,7.4706919383,3897.7156725967,1834.2783166689,0.1506141605,4.2187667066,0.143085576,0.104192994,-0.24727857,-0.038892582,315.1007,1634.3815016218,0.4842279644,-0.3108237196,0.0309933131,-0.2601876069,1.99878,-0.4036380839,104.5077079268,68.2225131738,0.0271989307,-0.231933545,1.9986667073,0.6254909046,-0.2356119691,-0.0827829728,0.0239125192,0.1736585218,30.1107332523,44.675403846,0.0054283646,3.0908065413142376
CS(=O)(=O)NC1=CC=CC=C1I,-885.6608107818,6.8522697139,2751.214154999,1484.6518009759,0.1578458041,5.7565659189,0.1472697906,0.106689274,-0.2539590646,-0.0405805166,297.1102,1695.3203918767,0.3381964072,-0.3280439306,0.0300965474,-0.2691866884,1.9986952918,-0.4320079161,76.344811317,67.6584393884,0.0266007674,-0.2451794351,1.9985870383,0.6796737694,-0.2154032627,-0.0761762475,0.0224945526,0.1859315248,25.0192158801,46.553120821,0.0052147592,0.4429447692531311
CSC1=C(Br)C=CC(I)=C1,-3250.697354,7.7414,3344.6687,1739.088,0.120215,2.2273,0.142485,0.102255,-0.24474,-0.04023,328.9929,1598.556,0.48617,-0.404797,0.02719,-0.25314,1.99862,-0.392629,104.8146,66.4265,0.0278,-0.23277,1.99863,0.6250786658,-0.26287,0.106934,0.00534,0.171991,29.8381,44.8701,0.00542,0.16703494652150397
CSC1=C(I)C=CC=C1,-680.082755,8.55,1801.7574,1467.44625,0.128854,3.4845,0.138695,0.101725,-0.24042,-0.03697,250.0968,1505.86125,0.402045,-0.331675,0.03163,-0.293,1.99863,-0.387263,79.2166,53.8801,0.02901,-0.22551,1.99852,0.6735368156,-0.21962,-0.21552025,0.01675,0.159342,27.2786,45.177,0.00506,1.0111976889106606
CSC1=CC=C(I)C(=C1)C#N,-772.2488817488,12.9669338367,2979.2719359401,1364.615096431,0.1292827443,6.0240112466,0.1475534147,0.0852064933,-0.232759908,-0.0623469214,275.1066,1432.2141610894,0.3409814883,-0.4213307377,0.0270500307,-0.1979055387,1.9986,-0.4218232904,109.0140377503,66.6398891946,0.02763,-0.2177844115,1.99862,0.6540419055,-0.1888955931,0.2720308679,0.0057899693,0.2266653746,28.6121310926,44.5291053798,0.0056554518,0.5620209219850023
CSC1=CC=C(I)C=C1,-680.085859,14.328,2497.5346,1303.0,0.128913,2.056,0.127505,0.095335,-0.22284,-0.03217,250.0968,1138.0635,0.391244,-0.304791,0.03176,-0.25093,1.99877,-0.410376,87.3922,71.2901,0.02704,-0.24557,1.99863,0.6257079924,-0.278511,-0.257095,0.02171,0.139059,28.8143,45.7163,0.0053,0.8768532322130104
C[C@@H]1CN(CCN1S(=O)(=O)C1=CC=C(I)C=C1)C(=O)C1=CC=CC=C1,-1440.812294961,19.5111864446,11678.1296720793,3109.0285490859,0.3727955914,5.2223926415,0.1482969169,0.0984806124,-0.2467775293,-0.0498163045,470.3242,2763.6447461926,0.5731259632,-0.4693947995,0.0254597795,-0.342835793,1.9986350665,-0.3968230812,116.710073541,57.1366913643,0.0277944311,-0.2190345702,1.998665034,0.6428011445,-0.2550504488,0.0604233285,0.0053191628,0.1815417467,29.7419827612,44.3436291864,0.0053678577,1.637643039061968
C[C@H](O)C1=C(I)C=CC(F)=C1,-495.5984852936,4.8012518158,2310.3179327571,1508.376621635,0.1544525106,1.3558029288,0.1409081942,0.1065766613,-0.2474848555,-0.0343315329,266.0535,1148.2450535836,0.3399509521,-0.3354399577,0.02955,-0.2498481911,1.99868,-0.4424461792,79.4045440979,73.8698044206,0.0258303573,-0.2325049269,1.99856,0.6760173314,-0.2308084648,-0.0815749971,0.0232326437,0.1539478587,25.3576013414,46.7501181116,0.0050008574,0.6786277959888062
C[C@H](O)C1=CC=C(I)C=C1,-396.424132,9.5891,2507.209,1629.995,0.161615,3.9654,0.137965,0.106885,-0.24485,-0.03108,248.063,1246.467,0.472486,-0.306252,0.03083,-0.25694,1.99876,-0.39879,88.6408,67.9638,0.0269,-0.23324,1.99864,0.6257079924,-0.284618,-0.096909,0.02525,0.130136,28.9057,45.6223,0.00521,1.7515055842834488
C[Si](C)(C)C#CC1=CC=C(I)C=C1,-727.218761,11.5184,6317.4095,2201.221,0.218529,1.892,0.14362,0.09604,-0.23966,-0.04758,300.2137,2425.074,0.519093,-0.298481,0.0312,-0.24861,1.99877,-0.395145,100.916,63.7774,0.02725,-0.2273,1.99866,0.6249213342,-0.300061,-0.144201,0.02359,0.15641,29.0215,44.9958,0.00533,1.0952890772577017
ClC1(Cl)CCCN(C2=CC=C(I)C=C2)C1=O,-1486.0986334713,10.0165612557,6383.3146209768,2141.6562275684,0.2072884608,7.2286460359,0.1432773605,0.1061594717,-0.2494368322,-0.0371178887,370.0166,2106.4991189938,0.492931812,-0.3063533384,0.0306355317,-0.2690481402,1.99876,-0.3932257801,99.5362141825,65.7507504135,0.0271721408,-0.231208275,1.9986499408,0.6265434276,-0.2656509271,-0.0545410885,0.0256654999,0.1545162845,29.5416952446,45.0939776903,0.00531,1.2026767383714185
ClC1=C(Br)C=C(I)C=C1,-3272.85112,3.5121,2873.4639,1332.0725,0.079388,1.9121,0.150545,0.104135,-0.25468,-0.04641,317.3512,1618.721,0.486046,-0.330225,0.03053,-0.25921,1.99874,-0.404955,105.8483,66.3843,0.02783,-0.2317,1.99864,0.6274386407,-0.232322,0.036885,0.02272,0.18579,30.1718,44.5383,0.00548,1.7156276039928802
ClC1=C(C(I)=CC=C1)N(=O)=O,-906.569936,10.362,2235.3378,1634.4295,0.093419,6.1744,0.178415,0.089375,-0.26779,-0.08904,283.4527,1253.5915,0.387698,-0.391155,0.02917,-0.22193,1.99852,-0.409534,112.1092,73.2479,0.02879,-0.24119,1.99855,0.6663782253,-0.131616,0.381152,0.00544,0.257295,28.8238,44.4632,0.00582,2.167701429168789
ClC1=C(C=C(I)C=C1)C#N,-794.4018155,10.8806,2471.521,1299.1495,0.0884455,5.5304,0.1651725,0.0959425,-0.261115,-0.06923,263.4649,1291.6105,0.3851235,-0.424179,0.02746,-0.221865,1.99861,-0.420063,114.65445,65.8731,0.02827,-0.24545,1.99865,0.6255506608,-0.2051715,0.5047635,0.0034,0.205025,30.0574,44.2007,0.00555,2.2238161604717686
ClC1=C(C=C(I)C=C1)C(=O)C1=CC=C(O[C@H]2CCOC2)C=C1,-1352.3888944487,2.5117607211,11759.2377180035,2759.0704244104,0.2938374874,4.4172442258,0.1558598281,0.0871981081,-0.2430579361,-0.06866172,428.6533,2521.2256261523,0.470501313,-0.411194975,0.0280126134,-0.2367970139,1.99864,-0.4117169648,105.7865005565,65.8359445253,0.02784,-0.2345168437,1.99864,0.6272858858,-0.2541896768,0.1771114066,0.00555,0.1750721033,29.7225869148,44.8038761754,0.00542,2.501017007117977
ClC1=C(C=C(I)C=C1)N(=O)=O,-906.574685,14.843,2716.1201375,1329.2250833333,0.093382,4.8424,0.18037,0.0823,-0.26267,-0.09807,283.4527,1292.6782916667,0.389172,-0.424176,0.02804,-0.20011,1.99862,-0.431516,113.4343,65.2449375,0.02842,-0.24175,1.99865,0.6261799874,-0.201691,0.533425,0.00345,0.2107,30.093,44.0252,0.00558,3.2476088548593864
ClC1=C(C=CC(I)=C1)C#N,-794.402366,12.4633,2453.5774,1217.553,0.088439,5.0995,0.16744,0.09827,-0.26571,-0.06917,263.4649,1281.634,0.632701,-0.466172,0.02604,-0.32961,1.99862,-0.390311,124.0678,56.2634,0.02813,-0.2115,1.99868,0.6275959723,-0.242502,0.518033,0.00484,0.21254,29.9506,43.5856,0.00553,2.6664137782693893
ClC1=C(C=CC(I)=C1)C1=NN=C(Br)S1,-3856.443405,8.0581,7263.846,1986.337,0.1073,4.174,0.16665,0.0865,-0.25315,-0.08015,401.4466,2148.487,0.61189,-0.420155,0.02771,-0.24388,1.99862,-0.398062,114.6426,59.5603,0.02802,-0.21707,1.99865,0.6242920076,-0.278435,0.365379,0.00546,0.197949,29.8425,44.1424,0.0055,2.8882586488824926
ClC1=C(C=CC(I)=C1)N(=O)=O,-906.575128,7.5234,2766.0471666667,1415.5223333333,0.093437,4.3533333333,0.18332,0.08586,-0.26918,-0.09746,283.4527,1394.3953333333,0.649501,-0.405742,0.02771,-0.23391,1.99865,-0.390507,126.1046,55.8052,0.02824,-0.2129,1.99867,0.6256293266,-0.2342296667,0.3199583333,0.00543,0.218866,29.7308,43.5629,0.00556,1.345212514430804
ClC1=C(C=O)C(I)=CC=C1,-815.4548608319,2.7124458304,2167.1288705358,1044.3257415481,0.099371704,4.9953182364,0.1703545138,0.0895945275,-0.2599490414,-0.0807599863,266.4655,1481.3642577725,0.577587917,-0.4613292578,0.0255880356,-0.2250288824,1.9986039973,-0.4247322822,119.2090293612,54.8625813839,0.0267500822,-0.1794564684,1.9986439973,0.6630904677,-0.1982880549,0.266934796,0.0047489356,0.2032912898,27.3038836974,44.7254269844,0.0050560575,2.004547415176645
ClC1=C(CBr)C(I)=CC=C1,-3312.111237,5.788,2860.5262,1702.9945,0.109636,3.4714,0.15492,0.10384,-0.25876,-0.05108,331.378,1477.0875,0.473985,-0.34973,0.02912,-0.24438,1.99871,-0.429263,92.2364,58.9874,0.02701,-0.19689,1.9986,0.6739301447,-0.214631,0.03245,0.02302,0.190253,27.0862,44.93,0.00516,1.6617330441173945
ClC1=C(CBr)C=CC(I)=C1,-3312.112597,4.7191,3644.6424,1514.4345,0.10958,2.7365,0.153305,0.103085,-0.25639,-0.05022,331.378,1316.1155,0.550535,-0.323107,0.03036,-0.26497,1.99876,-0.400995,107.9179,63.1487,0.02767,-0.22119,1.99865,0.625471995,-0.255418,0.015571,0.02497,0.179313,30.0966,44.508,0.00542,2.40499201569258
ClC1=C(CC2=CC3=C(OCCO3)C=C2)C=C(I)C=C1,-1199.914403965,27.831997688,7806.2634454991,2657.4022308817,0.2526711698,2.2376656843,0.1271020294,0.0913360661,-0.2184380955,-0.0357659634,386.6161,2323.2310334199,0.5053031117,-0.3373694155,0.0309476832,-0.3056847993,1.9987576204,-0.4048002692,98.3183497401,67.1407103324,0.0277202523,-0.2276587237,1.9986330318,0.628747232,-0.2652116219,-0.3890705186,0.016609368,0.1581077554,29.4756118424,45.2042284825,0.0053369682,0.8937318787393004
ClC1=C(Cl)C(Cl)=C(I)C(Cl)=C1Cl,-2540.152163,1.4874,4204.9938,1736.916,0.054145,0.7224,0.171395,0.095195,-0.26659,-0.0762,376.2355,1881.659,0.146485,-0.31016,0.03117,-0.2609,1.99844,-0.378133,70.1486,59.9153,0.0315,-0.27238,1.9984,0.6853366897,-0.05345,0.226757,0.01576,0.299519,29.8668,42.0552,0.00557,0.28661294867154474
ClC1=C(Cl)C(I)=C(Cl)C=C1,-1621.199037,6.0477,2785.0349,1790.128,0.070922,2.4765,0.16274,0.09955,-0.26229,-0.06319,307.3453,1755.703,0.147418,-0.300922,0.03097,-0.28634,1.99844,-0.377869,68.3311,60.6312,0.03071,-0.27689,1.99839,0.6834487099,-0.072436,0.095667,0.01753,0.268134,27.8452,43.4462,0.00553,0.3542547145291202
ClC1=C(Cl)C(I)=CC=C1,-1161.719253,5.4565,2086.5361,989.184,0.079515,3.5958,0.15679,0.10372,-0.26051,-0.05307,272.9002,1276.366,0.322525,-0.31593,0.03004,-0.26753,1.9986,-0.389879,84.6622,62.039,0.02906,-0.24932,1.99852,0.6570169918,-0.156173,0.105899,0.0213,0.214991,29.4721,43.8773,0.00542,1.6970708512057946
ClC1=C(Cl)C=C(I)C=C1,-1161.722019,3.7883,2455.9144,1136.3335,0.079562,2.0145,0.14945,0.10561,-0.25506,-0.04384,272.9002,1268.0825,0.485875,-0.322821,0.03068,-0.2672,1.99875,-0.401503,107.0503,66.4162,0.02775,-0.23123,1.99865,0.6261799874,-0.230632,0.014133,0.02408,0.185291,30.0658,44.5401,0.00547,2.511374874619289
ClC1=C(I)C(=CC=C1)N(=O)=O,-906.571681,6.5396,2311.0671166667,1220.5895,0.093268,4.82315,0.181,0.08704,-0.26804,-0.09396,283.4527,1448.5005,0.252217,-0.424451,0.02849,-0.3069,1.99838,-0.3968848333,97.0393,69.3139,0.02957,-0.26763,1.99842,0.6939899308,-0.0441548333,0.4858596667,0.00461,0.289018,27.0057,44.0384,0.00572,0.9917320869781814
ClC1=C(I)C=C(C=C1)C#N,-794.401823,3.7187,2331.9533,1533.711,0.088392,3.247,0.16636,0.0999,-0.26626,-0.06646,263.4649,1207.389,0.217245,-0.330507,0.03083,-0.30433,1.99857,-0.404829,94.1938,62.7672,0.02982,-0.26416,1.9985,0.6563876652,-0.13101,0.120114,0.02363,0.238611,28.7874,43.9678,0.00555,2.6152033259146514
ClC1=C(I)C=C(C=C1)N(=O)=O,-906.582345,14.2197,2760.4606,1250.46625,0.093342,3.4139,0.185075,0.083675,-0.26875,-0.1014,283.4527,1233.9035,0.190409,-0.425777,0.02847,-0.24299,1.99847,-0.41695925,92.0271,62.0356,0.02992,-0.26291,1.99851,0.6562303335,-0.126561,0.668488,0.00259,0.245334,28.9681,43.7042,0.00557,2.446056994545703
ClC1=C(I)C=C(C=O)C=C1,-815.4638406736,4.3833818905,2358.9235779192,1359.5284161056,0.0993275962,2.5230007047,0.1703563491,0.0928697925,-0.2632261416,-0.0774865566,266.4655,1292.7713930248,0.2199474683,-0.3984453927,0.0290426038,-0.2553784047,1.9985,-0.3988815931,85.6168733051,62.637983981,0.0294798302,-0.2635482168,1.9984954623,0.6557147012,-0.159664075,0.2035056877,0.0054436132,0.2206160771,28.3188536017,44.3310197214,0.0054836132,1.7802442312001676
ClC1=C(I)C=CC(=C1)C#N,-794.401464,1.6694,2363.3998,1251.682,0.088399,3.6381,0.166575,0.099085,-0.26566,-0.06749,263.4649,1657.633,0.383983,-0.308863,0.03039,-0.28543,1.99858,-0.383951,101.6466,55.8114,0.02934,-0.24756,1.99852,0.6562303335,-0.167507,0.109085,0.02375,0.240996,28.0548,43.8417,0.00556,1.527729872747821
ClC1=C(I)C=CC(Br)=C1,-3272.850793,5.8749,3161.3313,1642.946,0.079338,1.784,0.151125,0.103045,-0.25417,-0.04808,317.3512,1514.37,0.266486,-0.304852,0.03087,-0.27678,1.99857,-0.390538,87.3538,64.9378,0.02895,-0.26638,1.99849,0.6560730019,-0.161429,0.030484,0.02178,0.218245,28.3314,44.7047,0.00553,1.6893120531100703
ClC1=C(I)C=CC=C1Br,-3272.848233,5.4447,2591.9858,1306.432,0.07935,3.5392,0.157615,0.101915,-0.25953,-0.0557,317.3512,1473.923,0.321812,-0.322772,0.02994,-0.26192,1.99859,-0.39365,84.0221,61.8237,0.0291,-0.249,1.99852,0.6584329767,-0.162302,0.119523,0.02016,0.215113,29.8761,43.6896,0.00542,1.4632759671543898
ClC1=CC(=CC(Cl)=C1I)N(=O)=O,-1366.060282,0.1146,3364.3925,1641.573,0.084663,2.9138,0.190975,0.084105,-0.27508,-0.10687,317.8978,1538.974,0.24824,-0.394241,0.03021,-0.30653,1.99839,-0.374139,88.5011,50.9717,0.03113,-0.2713,1.9984,0.6828193833,-0.088511,0.278063,0.00565,0.301875,25.79,43.316,0.00566,3.699140645770502
ClC1=CC(=CC(I)=C1)C#N,-794.402543,9.6626,2507.4933,1414.984,0.088449,3.7231,0.16775,0.09919,-0.26694,-0.06856,263.4649,1678.237,0.468281,-0.43522,0.02759,-0.23635,1.99863,-0.41753,117.7126,62.961,0.02851,-0.22932,1.99866,0.6263373191,-0.198232,0.510312,0.00344,0.211357,30.7403,43.7182,0.00554,1.50912123452132
ClC1=CC(=CC=C1I)N(=O)=O,-906.581936,1.7677,2776.5485,1146.6785,0.093357,3.8528,0.18627,0.08415,-0.27042,-0.10212,283.4527,1408.777,0.434093,-0.405234,0.02851,-0.27912,1.99852,-0.385532,107.0125,52.1955,0.02939,-0.24404,1.99853,0.6562303335,-0.167753,0.229963,0.00557,0.252491,27.5594,43.6464,0.0056,2.709194175659989
ClC1=CC(Br)=C(I)C(Br)=C1,-5843.458732,3.8051,4220.0746,1666.673,0.070643,0.9134,0.163595,0.096765,-0.26036,-0.06683,396.2473,1626.99,0.046157,-0.362631,0.03081,-0.26843,1.99834,-0.435776,63.6722,58.011,0.03133,-0.28991,1.99831,0.6869100063,-0.086325,0.191009,0.01776,0.272982,28.3224,42.5637,0.00578,0.14718272449341835
ClC1=CC(Br)=C(I)C(Cl)=C1,-3732.330141,4.2077,3509.6246,1670.138,0.070799,0.9992,0.16193,0.09863,-0.26056,-0.0633,351.7963,1366.476,0.057588,-0.329493,0.03077,-0.2774,1.99837,-0.406371,66.242,61.1513,0.03098,-0.2925,1.99833,0.6853366897,-0.07958,0.16405,0.01853,0.270785,27.5092,43.4678,0.00569,-0.2036718177191541
ClC1=CC(Br)=C(I)C=C1,-3272.8508015,4.94455,2799.1125,1628.0915,0.079403,1.6784,0.1533,0.101875,-0.255175,-0.051425,317.3512,1353.7655,0.240125,-0.335862,0.03061,-0.26601,1.99853,-0.418003,83.31235,62.44875,0.02931,-0.265575,1.99847,0.6571743235,-0.161339,0.0660065,0.02096,0.2190125,29.0723,43.9686,0.0056,1.047578192190679
ClC1=CC(Br)=C(I)C=C1Cl,-3732.331228,3.6436,3686.4884,1845.706,0.070826,0.5147,0.15774,0.10012,-0.25786,-0.05762,351.7963,1513.479,0.280648,-0.338237,0.03107,-0.26294,1.99853,-0.417518,87.45,61.7462,0.02986,-0.2567,1.99847,0.6585903084,-0.14751,0.067107,0.01926,0.241205,29.9777,43.3952,0.00568,1.6790845996459003
ClC1=CC(Br)=CC(Cl)=C1I,-3732.330285,5.3111,3800.0527,1320.605,0.070701,1.1455,0.1598,0.09956,-0.25936,-0.06024,351.7963,1396.068,0.079759,-0.298399,0.03087,-0.28445,1.9984,-0.378511,70.108,63.3896,0.03066,-0.29331,1.99836,0.68156073,-0.079484,0.130084,0.01894,0.270019,26.7992,44.3049,0.00562,3.1510564722371
ClC1=CC(Br)=CC(I)=C1,-3272.852462,1.2642,3130.7591,1322.7785,0.079441,0.3144,0.15677,0.10508,-0.26185,-0.05169,317.3512,1341.409,0.555236,-0.343604,0.02976,-0.25655,1.99876,-0.407894,110.8225,63.9786,0.02804,-0.21604,1.99866,0.6288546256,-0.223869,0.110995,0.02292,0.193653,30.9535,43.9939,0.00547,1.8143455778026638
ClC1=CC(C#N)=C(I)C=C1,-794.401752,7.2967,2412.9275,1406.484,0.088441,5.2234,0.165585,0.096425,-0.26201,-0.06916,263.4649,1607.41,0.411551,-0.435268,0.02632,-0.2317,1.99859,-0.408028,122.3573,61.3201,0.02802,-0.20902,1.99864,0.6543423537,-0.161516,0.52942,0.00396,0.247066,28.7783,43.9351,0.0057,0.8851350415367795
ClC1=CC(CBr)=C(I)C=C1,-3312.11253,5.082,3397.2229,1564.106,0.10965,2.2035,0.15222,0.10169,-0.25391,-0.05053,331.378,1564.106,0.40554,-0.353011,0.02921,-0.2432,1.99866,-0.427185,96.4656,62.4911,0.0269,-0.21547,1.99858,0.6742448081,-0.215052,0.072321,0.02219,0.190815,25.7103,45.6683,0.0053,1.4587002920676324
ClC1=CC(Cl)=C(COC2=CC=C(I)C=C2)C=C1,-1506.9125498812,9.9908318946,8302.9597868622,1920.9653733737,0.2011833496,2.2390265954,0.1329156085,0.1003895544,-0.2333051628,-0.0325260541,379.024,2277.5998726146,0.3289919261,-0.3016678202,0.0315688837,-0.253613979,1.99876,-0.4107200048,80.5124884451,76.4183520601,0.0267472514,-0.2565340982,1.99863,0.6267827813,-0.2642213495,-0.1773583104,0.0231824391,0.1340896297,29.1552790891,45.9274331804,0.0052844983,-0.6607129125527014
ClC1=CC(Cl)=C(Cl)C(I)=C1,-1621.201516,3.2885,2979.4875,1016.261,0.071075,1.4666,0.161965,0.101885,-0.26385,-0.06008,307.3453,1490.516,0.363619,-0.320171,0.03058,-0.26291,1.99861,-0.39323,91.9998,61.4512,0.02956,-0.24175,1.99853,0.6574889868,-0.134971,0.092934,0.01912,0.241791,30.3703,43.2632,0.00552,1.3142734694821014
ClC1=CC(Cl)=C(I)C(=C1)N(=O)=O,-1366.052748,10.1007,3258.9623666667,1438.1206666667,0.084752,3.2413,0.18312,0.08415,-0.26727,-0.09897,317.8978,1495.645,0.196944,-0.417359,0.02817,-0.29158,1.99835,-0.395751,98.696,70.135,0.02992,-0.27444,1.99842,0.6913939585,-0.0340933333,0.653919,0.00357,0.307921,27.368,43.8181,0.00577,1.2318939197499041
ClC1=CC(Cl)=C(I)C(Cl)=C1,-1621.201554,4.6564,2962.2559,1087.637,0.070939,1.0689,0.160225,0.100625,-0.26085,-0.0596,307.3453,1558.947,0.068608,-0.296816,0.03086,-0.28831,1.9984,-0.378215,68.6144,64.2164,0.03065,-0.29514,1.99836,0.68156073,-0.073898,0.134236,0.01946,0.268942,26.7096,44.3279,0.00561,1.2849185320134984
ClC1=CC(Cl)=C(I)C=C1,-1161.722126,5.2726,2399.5242,1334.3665,0.0795675,1.77115,0.1515725,0.1039675,-0.25554,-0.047605,272.9002,1403.831,0.253601,-0.304148,0.03085,-0.27998,1.99857,-0.390629,85.65965,65.87235,0.02892,-0.268235,1.99849,0.6555223411,-0.155432,0.0358985,0.02223,0.2169335,28.2366,44.72765,0.00553,1.8771304902539432
ClC1=CC(Cl)=C(I)C=C1Cl,-1621.202468,3.9215,3082.2382,1868.443,0.070983,0.4448,0.15647,0.10215,-0.25862,-0.05432,307.3453,1473.195,0.293039,-0.308587,0.03115,-0.27507,1.99857,-0.390428,89.9756,65.0689,0.02947,-0.25926,1.99849,0.655129012,-0.141474,0.054739,0.02054,0.239431,29.1726,44.1405,0.0056,0.950405140407009
ClC1=CC(I)=C(Br)C=C1,-3272.850791,5.83385,2887.75585,1366.478,0.079411,1.4361,0.1551675,0.1014125,-0.25658,-0.053755,317.3512,1442.374,0.3201945,-0.3348995,0.03104,-0.265685,1.99855,-0.4166725,85.5938,60.1945,0.02957,-0.24928,1.99848,0.6581183134,-0.1579675,-0.006482,0.01872,0.2233725,29.73125,43.4951,0.00558,1.335417649315848
ClC1=CC(I)=C(C=C1)C#N,-794.402666,5.7191,2365.3838,1410.145,0.088448,4.4255,0.167925,0.099885,-0.26781,-0.06804,263.4649,1147.792,0.516412,-0.442863,0.0261,-0.23193,1.9986,-0.405132,124.4936,58.9105,0.02828,-0.19291,1.99865,0.6556010069,-0.159215,0.594861,0.00352,0.251359,29.4391,43.5081,0.00567,1.5037732398605486
ClC1=CC(I)=C(Cl)C=C1,-1161.722104,5.8027,2368.2924,1476.5225,0.079567,1.4768,0.15435,0.10365,-0.258,-0.0507,272.9002,1150.314,0.330457,-0.306793,0.03102,-0.27671,1.99859,-0.39001,88.1554,63.5472,0.02919,-0.25192,1.9985,0.6570169918,-0.15286,0.001248,0.0204,0.221232,28.8927,44.2609,0.00551,0.4079697649817293
ClC1=CC(I)=CC(=C1)N(=O)=O,-906.582856,14.5981,2852.61195,1422.576,0.093413,3.8316,0.18585,0.08236,-0.26821,-0.10349,283.4527,1537.0365,0.442654,-0.442157,0.0277,-0.21458,1.99864,-0.434396,117.221,62.4677,0.02852,-0.22882,1.99868,0.6252359975,-0.191907,0.587208,0.00298,0.218224,30.8452,43.5022,0.00556,3.04067877372301
ClC1=CC(I)=CC(Cl)=C1,-1161.723725,1.6225,2516.6445,1269.62,0.07965,0.3361,0.15573,0.10653,-0.26226,-0.0492,272.9002,1405.046,0.55378,-0.338332,0.02984,-0.26287,1.99877,-0.404893,112.1705,64.0852,0.02797,-0.21584,1.99867,0.6271239773,-0.218629,0.096238,0.02403,0.193222,30.797,44.03,0.00546,0.7398013293667485
ClC1=CC(I)=CC(Cl)=C1Br,-3732.331057,1.0635,3501.8796,1392.64,0.070848,1.8076,0.15638,0.10219,-0.25857,-0.05419,351.7963,1467.918,0.539643,-0.338027,0.03053,-0.24527,1.99873,-0.40323,114.1747,65.5244,0.02824,-0.22307,1.99864,0.6252359975,-0.212102,0.108543,0.02055,0.210698,31.1026,43.9587,0.00558,1.5385184772041947
ClC1=CC(I)=CC(Cl)=C1C=O,-1274.938201,1.459,3077.0538,1355.312,0.090695,3.8416,0.178265,0.091615,-0.26988,-0.08665,300.9106,1390.064,0.731327,-0.431425,0.02744,-0.25803,1.99864,-0.399827,128.3926,56.0235,0.02857,-0.20161,1.99865,0.6264946507,-0.23721,0.18061,0.00554,0.22776,30.2545,43.3416,0.00559,1.7531841767673613
ClC1=CC(I)=CC=C1Br,-3272.851062,4.2095,3003.2163,1190.4555,0.079386,1.9718,0.14908,0.10466,-0.25374,-0.04442,317.3512,1365.5225,0.500926,-0.323156,0.03075,-0.2618,1.99875,-0.400531,108.4181,65.4127,0.0278,-0.2295,1.99865,0.6258653241,-0.235445,0.013291,0.02336,0.186326,30.1546,44.528,0.00548,2.0855753225136553
ClC1=CC2=C(C=C1)C=C(I)C=C2,-855.714732,1.9705,3761.4685,1557.533,0.137929,0.1353,0.145685,0.089545,-0.23523,-0.05614,288.5149,1451.338,0.524756,-0.400434,0.02765,-0.18387,1.99865,-0.418043,96.5922,66.6261,0.02734,-0.23025,1.99866,0.6260226558,-0.29545,0.277558,0.00464,0.154474,29.4494,44.98,0.0053,3.4588398960640454
ClC1=CC=C(Br)C=C1I,-3272.850828,6.1187,3118.8112,1124.011,0.079355,1.4881,0.15437,0.10214,-0.25651,-0.05223,317.3512,1967.019,0.326227,-0.311312,0.03113,-0.27586,1.99859,-0.392995,86.9749,63.3851,0.02926,-0.25218,1.9985,0.6556010069,-0.156885,-0.011799,0.01931,0.221874,28.9998,44.2375,0.00551,0.3635232189095119
ClC1=CC=C(C(I)=C1)N(=O)=O,-906.575445,4.9922,2658.595575,1418.2495,0.093401,3.484,0.182965,0.086855,-0.26982,-0.09611,283.4527,1327.01725,0.501256,-0.44575,0.0267,-0.27601,1.99855,-0.405527,122.267,67.8974,0.02815,-0.22771,1.99859,0.6644115796,-0.108225,0.48811725,0.00408,0.266975,29.9573,42.9613,0.00567,0.45043297532780757
ClC1=CC=C(C2CC2)C(I)=C1,-818.79201,6.467,2861.9894,1506.5955,0.154023,2.6804,0.14319,0.10657,-0.24976,-0.03662,278.5197,1751.8555,0.44831,-0.333962,0.02902,-0.23523,1.99873,-0.430312,89.2578,58.2909,0.02615,-0.19813,1.99861,0.6726714915,-0.2346,-0.086652,0.0221,0.16497,26.0204,45.6672,0.00519,0.9147230704014915
ClC1=CC=C(C=C1)C(=O)C1=CC=C(I)C=C1,-1046.25877,0.2499,6950.94215,1950.5835,0.18608,2.2569,0.167235,0.090025,-0.25726,-0.07721,342.5631,1740.2265,0.602719,-0.408848,0.02704,-0.24154,1.99866,-0.394176,110.4216,57.7208,0.02745,-0.21581,1.99867,0.6269666457,-0.291136,0.152476,0.00534,0.166957,28.9848,44.6426,0.00534,2.4786099890953763
ClC1=CC=C(C=C1)C(=O)C1=CC=CC=C1I,-1046.255404,6.0322,5163.88555,2023.6835,0.185856,3.9497,0.165815,0.090475,-0.25629,-0.07534,342.5631,2138.56525,0.468832,-0.399475,0.02764,-0.21286,1.99855,-0.411757,105.6679,67.375575,0.02677,-0.21335,1.99858,0.6995752045,-0.236422,0.206831,0.00533,0.176755,24.5817,45.0644,0.0052,1.825577618958577
ClC1=CC=C(C=C1)C(=O)NC1=C(I)C=CC=C1,-1101.5743720911,8.2465718414,7120.5796751453,1979.3936331532,0.2047916366,2.9016857485,0.148420132,0.0917030045,-0.2401231365,-0.0567171275,357.5777,1809.5727108765,0.2865047825,-0.4147197699,0.0287584969,-0.2412465249,1.9986964057,-0.4790099873,63.4112449611,76.2834624148,0.0260594431,-0.2501717403,1.9986375815,0.6554816462,-0.2353920452,0.0782388707,0.0141869763,0.1804228809,24.0522570623,47.1947383308,0.004951192,0.36204011329182295
ClC1=CC=C(C=C1)C1=CC=C(I)C=C1,-933.030307,9.5333,5970.01145,1957.308,0.174247,0.0868,0.14014,0.09672,-0.23686,-0.04342,314.5527,1833.7885,0.494343,-0.304527,0.03104,-0.25219,1.99876,-0.399519,95.8989,65.3271,0.0271,-0.23105,1.99864,0.6233480176,-0.30188,-0.149238,0.02339,0.144825,28.869,45.3637,0.00528,1.4860457279183505
ClC1=CC=C(CBr)C(I)=C1,-3312.112594,5.4132,3529.2269,1459.961,0.109601,2.6131,0.15436,0.10426,-0.25862,-0.0501,331.378,1295.7155,0.490637,-0.344656,0.02925,-0.24646,1.9987,-0.426873,98.8148,60.0043,0.02715,-0.19849,1.99859,0.6755821271,-0.212279,0.031892,0.02341,0.194801,26.3871,45.1839,0.00527,1.780631525938702
ClC1=CC=C(COC2=CC=C(I)C=C2)C=C1,-1047.4287961578,10.3973470122,7182.8009951301,2246.6505606166,0.2095635957,2.8832074668,0.1316375075,0.1007573374,-0.2323948449,-0.0308801702,344.5789,1962.946010476,0.3263013587,-0.3007394885,0.0315913313,-0.2525470574,1.99876,-0.4106262513,79.5386815892,76.7950175861,0.0267228328,-0.2566655861,1.99863,0.6258438396,-0.2653719133,-0.1843969725,0.0230926626,0.1321362101,29.0682139578,45.9967969657,0.0052714307,2.148053583923075
ClC1=CC=C(I)C(=C1)N(=O)=O,-906.574667,11.1095,2645.0443875,1381.4132916667,0.093407,4.394,0.18005,0.08306,-0.26311,-0.09699,283.4527,1567.6094583333,0.388362,-0.441266,0.02617,-0.27579,1.99851,-0.410005,118.9648,70.8455,0.02789,-0.24528,1.99857,0.663782253,-0.110207,0.625716,0.00314,0.262765875,29.342,43.4398,0.0057,0.1069727161340488
ClC1=CC=C(I)C=C1,-702.240715,4.9673,1971.2738,1389.2275,0.088126,0.1571,0.143275,0.107245,-0.25052,-0.03603,238.4551,1291.1645,0.452393,-0.311853,0.03089,-0.27245,1.99875,-0.399156,100.9633,66.9059,0.02729,-0.23844,1.99865,0.6242920076,-0.247709,-0.04737,0.02557,0.159814,29.0748,45.152,0.00537,1.0741295063597223
ClC1=CC=C(I)C=C1C=O,-815.4624940849,1.7868142892,2478.3471167805,1456.3641617542,0.0994358266,3.7914651372,0.1694612286,0.0882246965,-0.2576859252,-0.0812365321,266.4655,1494.0285276489,0.3970853322,-0.4087953769,0.0276974794,-0.2312339054,1.9986288052,-0.4110583975,104.280949886,65.2042269604,0.027938985,-0.2431532395,1.9986388052,0.6252359975,-0.2369818942,0.1684779844,0.0054159738,0.1850618624,29.4966351059,44.6304525927,0.0054735843,2.375372224346902
ClC1=CC=C(I)C=C1CBr,-3312.112629,3.5989,3484.471,1528.2895,0.109649,2.2955,0.151755,0.101505,-0.25326,-0.05025,331.378,1990.331,0.457237,-0.333631,0.0307,-0.25924,1.99873,-0.407101,102.9755,66.657,0.02788,-0.23369,1.99864,0.6253146633,-0.242903,0.049552,0.02382,0.17408,29.7695,44.8775,0.00541,1.005114717302492
ClC1=CC=C(I)C=C1CC1=CC=C(O[C@H]2CCOC2)C=C1,-1278.413592341,9.5640482402,11052.2420326777,2628.8589843088,0.3120399299,2.2497108375,0.1313672832,0.0959198375,-0.2272871207,-0.0354474457,414.6697,2601.3726632408,0.5086862881,-0.3217956692,0.0313448128,-0.2673556654,1.99875,-0.4082801701,96.9463943168,67.0091324264,0.0276939916,-0.2266969747,1.9986360233,0.627580071,-0.2648081715,-0.1322380907,0.0235290545,0.1566201787,29.3360296551,45.2881217965,0.0053270122,3.1329240707422485
ClC1=CC=C(I)C=C1I,-713.039511,4.9088,1937.4734,1490.164,0.079026,1.6284,0.15709,0.09715,-0.25424,-0.05994,364.3517,1564.672,0.486968,-0.352107,0.02936,-0.21799,1.9987,-0.399992,103.7382,66.5136,0.02794,-0.2317,1.99864,0.6271239773,-0.242168,0.166824,0.01389,0.183891,30.152,44.5746,0.00547,1.4320996338416851
ClC1=CC=C(OC2=CC=C(I)C=C2)C=C1,-1008.175414,9.839,6512.6369,1863.9425,0.179143,0.6232,0.132785,0.099575,-0.23236,-0.03321,330.5521,1996.40575,0.367742,-0.302824,0.03134,-0.2606,1.99876,-0.40544575,87.6374,73.1695,0.0269,-0.24979,1.99864,0.6253933291,-0.26233625,-0.17782675,0.02287,0.143881,29.1724,45.5555,0.00531,1.4391992403646858
ClC1=CC=C(OC2=CC=C(I)C=C2)C=C1Cl,-1467.6575550257,8.1808171313,7556.6587048769,1880.7009590681,0.1705893782,2.1982009911,0.1356218476,0.1012023922,-0.2368242398,-0.0344194554,364.9972,2077.3268267325,0.3940142963,-0.3049676785,0.0311671634,-0.2644146975,1.99876,-0.4031228979,91.9671631148,71.2029747028,0.0270064183,-0.2460553025,1.99864,0.6263639179,-0.2592132984,-0.1429890316,0.0235349281,0.1498728779,29.337013125,45.3602333193,0.0053254728,2.017071157962266
ClC1=CC=C(\C=N\C2=CC=C(I)C=C2)C=C1,-1026.376372,8.7126,9089.84215,2201.6005,0.197959,2.571,0.152025,0.080765,-0.23279,-0.07126,341.5783,1979.421,0.456046,-0.391237,0.02785,-0.20941,1.99864,-0.401486,92.0013,68.4317,0.0269,-0.23928,1.99865,0.6253146633,-0.311866,0.259788,0.00516,0.141765,28.726,45.4863,0.00528,1.5883560881087575
ClC1=CC=C2OC(=O)C(=CC2=C1)C1=CC=C(I)C=C1,-1197.575792,4.7013,9216.30695,2056.766,0.204647,4.6783,0.16022,0.07802,-0.23824,-0.0822,382.5845,2195.202,0.5461795,-0.393158,0.02769,-0.20969,1.99864,-0.397168,99.6269,63.6162,0.0272,-0.22641,1.99865,0.6255506608,-0.313877,0.257168,0.0051,0.150475,29.0192,45.144,0.0053,0.9390211675535705
ClC1=CC=CC(Br)=C1I,-3272.847763,5.5079,2521.0012,1184.8585,0.079286,3.20415,0.16019,0.10131,-0.2615,-0.05888,317.3512,1269.491,0.10864,-0.329239,0.03035,-0.27823,1.99837,-0.406254,63.3159,60.3657,0.03059,-0.2863,1.99833,0.6859660164,-0.090054,0.150959,0.01955,0.25152,27.2004,43.6515,0.00561,0.005356525163365655
ClC1=CC=CC(Cl)=C1I,-1161.719241,5.8382,2029.78205,1463.174,0.07943,3.2589,0.15872,0.10327,-0.26199,-0.05545,272.9002,1235.5695,0.118127,-0.297998,0.03038,-0.28893,1.9984,-0.378297,65.8999,63.5042,0.03026,-0.28891,1.99835,0.6825047199,-0.085076,0.13072,0.02056,0.249269,26.369,44.5295,0.00553,1.361524961988744
ClC1=CC=CC(I)=C1,-702.240497,4.7553,1804.4789,1256.563,0.088121,2.0382,0.14823,0.10777,-0.256,-0.04046,238.4551,1507.876,0.518597,-0.324711,0.03027,-0.26708,1.99876,-0.399847,103.5429,64.6665,0.02757,-0.2223,1.99866,0.626809314,-0.245583,0.01076,0.02497,0.163795,29.7593,44.6994,0.00535,1.346911925077285
ClC1=CC=CC(I)=C1Br,-3272.848261,5.337,2346.4682,1518.833,0.07928,3.4564,0.15858,0.10149,-0.26007,-0.05709,317.3512,1620.089,0.308756,-0.345209,0.02994,-0.25209,1.99856,-0.416264,81.9352,58.8121,0.02945,-0.24664,1.9985,0.6598489616,-0.162927,0.133236,0.01993,0.216898,30.4764,42.9938,0.00549,0.43014146063506553
ClC1=CC=CC=C1C(=O)C1=C(I)C=CC=C1,-1046.2500214364,3.4316156524,4174.2013229778,1838.5221152193,0.1856913733,4.8692350377,0.1651215608,0.0909446027,-0.2560661636,-0.0741769581,342.5631,1984.0886244858,0.4984546997,-0.4078969804,0.0271880744,-0.2170052484,1.9985470217,-0.4067401525,108.1393732242,65.4441747809,0.0267653081,-0.2035658987,1.998580906,0.6988742702,-0.2154800801,0.188421232,0.0056865008,0.1794976249,24.7271642377,45.0597893782,0.0055430672,2.50755780563886
ClC1=CC=CC=C1I,-702.238307,6.4771,1492.5543,1199.993,0.088044,3.2972,0.149895,0.106185,-0.25608,-0.04371,238.4551,1199.993,0.298267,-0.304605,0.03055,-0.27703,1.99857,-0.389189,81.0253,64.7808,0.02864,-0.26061,1.99849,0.6562303335,-0.172776,0.026706,0.02289,0.193756,27.913,44.9316,0.00541,0.6342181651480133
ClCC(=O)C1=CC=C(I)C=C1,-854.7253822017,2.7523508663,3696.1903963998,1827.9498886856,0.1298822451,4.0869708497,0.1675779615,0.0928007924,-0.2603787539,-0.0747771691,280.4923,1294.1716495331,0.6204346416,-0.4235342081,0.0266284984,-0.2608786232,1.99866,-0.3959111871,115.2697640728,55.3015678164,0.0275876251,-0.2124887747,1.99867,0.6268496108,-0.2820246127,0.1350429392,0.0053223749,0.1766770584,28.8087861577,44.4575068024,0.0053776251,1.8996905745652617
ClCC(=O)NC1=CC(I)=CC=C1,-910.0433451826,11.2479522197,3984.4055026014,1607.4269952894,0.1488277854,3.9439505931,0.1388273822,0.1047033162,-0.2435306984,-0.0341240659,295.5069,1902.5093683411,0.5764122708,-0.3422152628,0.031436357,-0.2740265274,1.9987985924,-0.4267078906,98.3438869389,64.3203456847,0.0274806202,-0.2137586344,1.9986685936,0.6278225398,-0.2660158566,-0.1939842016,0.0216937914,0.144119603,29.5105509438,45.0767389131,0.0052256268,1.7895784297380892
ClCC(=O)NC1=CC=C(I)C=C1,-910.0434092033,10.7417392712,4457.2087199849,1751.3066605237,0.1488839539,3.5103273135,0.1343781619,0.1020125966,-0.2363907586,-0.0323655653,295.5069,1804.8954836639,0.4020469098,-0.2988230614,0.0315099581,-0.2539058148,1.99876,-0.4037920319,87.9161448428,72.0851214972,0.0269800215,-0.2460742517,1.998630001,0.6247249591,-0.2774608952,-0.1640994094,0.0235300746,0.1428823081,29.0421661526,45.5436143928,0.0053100031,1.9382404317394886
ClCC(=O)NC1=CC=CC=C1I,-910.0419704783,6.6648673671,3193.7160048047,2010.4038959155,0.1485906528,1.4400685661,0.1420702635,0.1021773704,-0.2442476339,-0.039892893,295.5069,1872.0975380903,0.3074180694,-0.3558202295,0.0304180757,-0.2647259029,1.9987638383,-0.4717701726,67.4907457376,75.6792265694,0.0263077156,-0.2484062793,1.9986358826,0.6553376074,-0.2240848787,-0.1703459803,0.0190138156,0.1818740289,24.3468235109,46.9428109214,0.0049982234,2.7289456320121173
ClCC1=C(Br)C=CC(I)=C1,-3312.111914,4.8258,3422.13155,1694.927,0.10983,2.3936,0.14885,0.10361,-0.25246,-0.04524,331.378,1587.8795,0.466496,-0.322955,0.03117,-0.2692,1.99874,-0.405956,104.6581,65.5741,0.02795,-0.23214,1.99864,0.6252359975,-0.246983,-0.014186,0.02508,0.17586,29.7834,44.8483,0.00541,2.343213705338986
ClCC1=C(I)C=CC=C1,-741.497775,6.9729,1859.8526,1513.263,0.118517,3.5458,0.14651,0.10878,-0.25529,-0.03773,252.4819,1229.526,0.46763,-0.335005,0.02942,-0.24951,1.99869,-0.421438,91.0876,60.9394,0.02668,-0.20476,1.99858,0.6727501573,-0.236146,-0.00253,0.02494,0.163953,25.8552,45.8807,0.00508,1.8745812508586945
ClCC1=CC(Br)=CC=C1I,-3312.111046,6.5313,3694.32525,1580.43425,0.109853,2.2961,0.149165,0.103725,-0.25289,-0.04544,331.378,1496.26925,0.429852,-0.332649,0.02981,-0.25034,1.99869,-0.422747,98.456525,61.5913,0.02695,-0.21343,1.99858,0.6725141598,-0.220524,-0.013401,0.02356,0.191208,26.2968,45.6443,0.00522,0.5243273054775295
ClCC1=CC(I)=C(CCl)C=C1,-1240.2403153863,5.632337365,3576.614794297,1723.8928478669,0.1403686132,3.5051617481,0.1550273717,0.1032528941,-0.2582802659,-0.0517744776,300.9538,1658.7706097813,0.4575478769,-0.359746626,0.0291715718,-0.2432774474,1.9986731576,-0.4283559655,94.1767845866,60.6060372932,0.02726,-0.2015370617,1.99859,0.6742178768,-0.2267011357,0.0985958292,0.0230967177,0.1801834632,26.4058307458,45.5770815634,0.00513,0.5815723521244641
ClCC1=CC(I)=CC=C1,-741.498108,5.5843,2319.043475,1398.54775,0.118496,2.80755,0.145785,0.108585,-0.25437,-0.0372,252.4819,1324.93975,0.484959,-0.324373,0.03078,-0.27037,1.99875,-0.403876,97.9478,64.9761,0.02768,-0.2249,1.99865,0.6271239773,-0.26307,-0.00948125,0.02642,0.149108,29.3324,45.0677,0.00527,1.6320412801197797
ClCC1=CC=C(I)C=C1,-741.498259,5.3263,2558.721,1169.5985,0.118458,2.313,0.14509,0.10792,-0.25301,-0.03717,252.4819,1537.1865,0.520972,-0.314625,0.03051,-0.26773,1.99875,-0.397417,100.6346,63.574,0.02723,-0.226,1.99865,0.6236626809,-0.274945,-0.026004,0.02637,0.15051,29.054,45.1233,0.00529,1.54791631653007
FC(F)(F)C(=O)C1=CC=C(I)C=C1,-692.774951,1.0566,3656.50945,1145.4885,0.116745,2.8694,0.176205,0.087485,-0.26369,-0.08872,300.0187,1652.7755,0.661268,-0.417843,0.02683,-0.25105,1.99867,-0.393398,121.6762,52.1103,0.02774,-0.20733,1.99868,0.626809314,-0.282307,0.151631,0.00537,0.189028,28.7406,44.0837,0.00541,1.751929453236894
FC(F)(F)C(=O)CC1=CC=C(I)C=C1,-732.0277682115,3.8873115648,4777.3630285981,1716.0516657276,0.1462483925,2.9879310926,0.152097152,0.0985176234,-0.2506147754,-0.0535795285,314.0455,1722.0914285435,0.4891154677,-0.3909782956,0.0275182861,-0.2126788053,1.99865,-0.3983132332,96.7468385166,65.6616531694,0.0271104492,-0.2306481204,1.99865,0.6263684696,-0.2719637483,0.196732834,0.0051113061,0.1432287493,29.0455011469,45.3256821917,0.0052639184,1.743019642573221
FC(F)(F)C(=O)NC1=CC(I)=CC=C1,-748.0916781874,7.6845446259,4438.7668409734,1583.5099977518,0.1355974087,4.0811696696,0.1462473248,0.1026264927,-0.2488738175,-0.0436208321,315.0333,1769.1455891376,0.550387264,-0.3413761603,0.0312692117,-0.2708959737,1.9987854214,-0.4245957173,101.7485708228,64.4288167654,0.0277363194,-0.2172131518,1.9986654447,0.6268726071,-0.2530439897,-0.1120026425,0.0235977091,0.1547669314,29.6556529162,44.8785611711,0.0052782544,2.361208360690487
FC(F)(F)C(=O)NC1=CC=C(I)C=C1,-748.0919903468,8.1848641413,4952.9128516108,1435.4544983474,0.1356723938,3.7143078038,0.1424459939,0.0989516356,-0.2413976295,-0.0434943583,315.0333,1776.8657043259,0.4247051337,-0.3015369818,0.0313594969,-0.2587294276,1.99876,-0.40214287,92.8960818289,70.0852802256,0.027110132,-0.2430618179,1.9986400082,0.6257092252,-0.2714860188,-0.1271253727,0.0241313197,0.1514904822,29.1290480533,45.3084734249,0.0053400082,1.9054610734806754
FC(F)(F)C(=O)NC1=CC=CC=C1I,-748.0906088819,5.6399292845,3640.2265511924,1186.0849274953,0.1351624977,3.9070452949,0.1469994725,0.10230437,-0.2493038424,-0.0446951025,315.0333,1515.7752643568,0.3291340407,-0.3578917995,0.0303959196,-0.2634843697,1.998749322,-0.4732452649,70.7741531419,75.8970549096,0.0265762243,-0.2487280312,1.9986295119,0.6545628506,-0.2194716402,-0.1332993984,0.0202136508,0.1941107072,24.7861494907,46.9019264624,0.005035776,1.1702175688841643
FC(F)(F)C(F)(C1=CC=C(I)C=C1)C(F)(F)F,-1054.772304,2.2981,4689.3569,1752.83,0.136086,1.4668,0.1479,0.11137,-0.25927,-0.03653,372.0239,1590.531,0.526084,-0.318927,0.03033,-0.28303,1.99874,-0.393752,107.5582,60.853,0.02753,-0.22445,1.99865,0.6271239773,-0.252058,0.033632,0.02773,0.166738,29.6345,44.7793,0.00537,1.8922664210291629
FC(F)(F)C1=C(Br)C(I)=CC=C1,-3150.161574,5.3008,2983.3979,1554.588,0.096188,4.2715,0.15722,0.10462,-0.26184,-0.0526,350.9044,1036.392,0.238986,-0.352711,0.0309,-0.27164,1.99856,-0.428886,81.2709,56.7602,0.03006,-0.25336,1.9985,0.6595342983,-0.152141,0.096434,0.02132,0.221241,29.6028,43.438,0.00553,0.6584234924128618
FC(F)(F)C1=C(Br)C=CC(I)=C1,-3150.164501,4.2483,3527.2837,1510.174,0.096309,3.3074,0.151065,0.105035,-0.2561,-0.04603,350.9044,1407.208,0.440789,-0.332818,0.03137,-0.28322,1.99874,-0.416145,109.4806,65.0437,0.02814,-0.23582,1.99864,0.6257079924,-0.228266,0.005378,0.02618,0.191841,29.9845,44.5119,0.00551,1.356448156695453
FC(F)(F)C1=C(C=C(I)C=C1)C#N,-671.71516,14.4187,3150.6503,1311.625,0.105284,6.3423,0.172485,0.097255,-0.26974,-0.07523,297.0181,1249.166,0.479401,-0.445202,0.0266,-0.25683,1.9986,-0.412157,123.3797,59.1516,0.0285,-0.23161,1.99866,0.6258653241,-0.203632,0.631903,0.00271,0.215384,30.2044,43.7328,0.00556,1.3985091379393098
FC(F)(F)C1=C(C=O)C=CC(I)=C1,-692.7755792607,2.2503488356,3073.7569691424,1104.7376616203,0.1164519465,3.3512962469,0.1750722756,0.0907121651,-0.2657844406,-0.0843601105,300.0187,1497.4773912527,0.5911365591,-0.4412444793,0.0272562362,-0.2639378591,1.9986589606,-0.4112582258,121.9688012057,54.7206622933,0.0282993543,-0.2126995753,1.99867,0.6268338428,-0.2520215404,0.1599745701,0.0054579213,0.205538077,29.274127521,43.8223363949,0.0055089606,4.222399958973477
FC(F)(F)C1=C(Cl)C=CC(I)=C1,-1039.035437,3.6418,3024.1826,1577.9275,0.096413,3.3525,0.151555,0.106115,-0.25767,-0.04544,306.4534,1431.522,0.425456,-0.335391,0.03125,-0.28659,1.99874,-0.417874,108.2814,66.01,0.0281,-0.23764,1.99864,0.6263373191,-0.219981,0.018082,0.02659,0.190987,29.8878,44.5276,0.00552,1.787661466124927
FC(F)(F)C1=C(I)C(Br)=CC=C1,-3150.159201,6.5753,3335.2458,1236.37,0.09619,3.9619,0.15827,0.10397,-0.26224,-0.0543,350.9044,1431.587,0.268166,-0.347447,0.03022,-0.25821,1.99851,-0.431167,94.8352,61.7522,0.0296,-0.23816,1.99844,0.7086217747,-0.104281,0.096763,0.02036,0.251419,26.8671,43.5495,0.00589,-0.1349475993741366
FC(F)(F)C1=C(I)C=CC(=C1)C#N,-671.713209,11.1865,2904.7825,1317.535,0.105355,3.8838,0.169985,0.098485,-0.26847,-0.0715,297.0181,1606.75,0.541547,-0.500009,0.02537,-0.33245,1.99857,-0.408003,132.9562,57.8706,0.02824,-0.20021,1.99863,0.68156073,-0.182375,0.603054,0.0048,0.242646,28.4374,43.3068,0.00585,0.8877372653807184
FC(F)(F)C1=C(I)C=CC(=C1)N(=O)=O,-783.893766,2.4061,3374.478125,1487.0065,0.11029,4.035375,0.188545,0.084865,-0.27341,-0.10368,317.0059,1361.785,0.585956,-0.430493,0.02734,-0.23486,1.99863,-0.408207,138.4987,54.115,0.0283,-0.19719,1.99864,0.6801447451,-0.182601,0.234004,0.00586,0.254693,27.9556,43.1008,0.00589,4.716215401318184
FC(F)(F)C1=C(I)C=CC(Br)=C1,-3150.16268,6.6487,3843.8074,1568.981,0.096278,3.1083,0.151245,0.105255,-0.2565,-0.04599,350.9044,1586.2225,0.426409,-0.320633,0.03046,-0.26661,1.99872,-0.4132,118.2808,66.738,0.02783,-0.21806,1.99861,0.6803020768,-0.178174,0.012542,0.02425,0.218378,28.6894,44.2233,0.00581,0.03942459606274962
FC(F)(F)C1=CC(=C(I)C=C1)C(F)(F)F,-916.348085,3.2717,3949.6015,1334.2685,0.11336,2.896,0.159805,0.107675,-0.26748,-0.05213,340.0066,1572.531,0.4949535,-0.333885,0.02955,-0.28013,1.99871,-0.408566,124.8672,60.9332,0.028,-0.20412,1.99862,0.6801447451,-0.170986,0.117599,0.02673,0.225061,28.7731,43.766,0.0058,0.8891888484995343
FC(F)(F)C1=CC(=C(I)C=C1)N(=O)=O,-783.888591,8.086,3561.3783625,1586.2285,0.110278,4.1030875,0.185015,0.086945,-0.27196,-0.09807,317.0059,1384.488625,0.47235,-0.452733,0.02612,-0.28537,1.99854,-0.406176,127.2149625,64.2611,0.02808,-0.2304,1.99859,0.6639395846,-0.110692,0.55174675,0.00351,0.271368,29.4283,43.0059,0.00569,2.3795305370600146
FC(F)(F)C1=CC(=CC(=C1)C1=CC=C(I)C=C1)C(F)(F)F,-1147.1430715658,11.3938091914,9096.2138989824,2197.1413042553,0.199554297,1.6684525081,0.1500468761,0.096398939,-0.2464458151,-0.0536479371,416.1042,2091.8854584572,0.5137978331,-0.4152708271,0.0275749449,-0.2416350615,1.99862,-0.3983368462,100.0284336339,63.6953851036,0.02722,-0.2287918318,1.99865,0.6247871126,-0.2940916582,0.3724545856,0.0049516964,0.1527782789,29.125392519,45.1346642326,0.00531,2.6263846413002887
FC(F)(F)C1=CC(=CC(I)=C1)C(F)(F)F,-916.3517578169,0.9198248897,4105.2715206645,1493.7028511769,0.1133569775,1.6501661971,0.1582681267,0.1078517606,-0.2661198873,-0.0504163661,340.0066,1611.3739205546,0.4295929751,-0.359945886,0.0308363661,-0.2976728995,1.99875,-0.4293431636,113.877029069,62.7529704235,0.0286632958,-0.2274596619,1.99867,0.6253933291,-0.2028610551,0.1072531793,0.0279490984,0.2007942169,30.5265850753,43.9792228141,0.0055,2.904527091871998
FC(F)(F)C1=CC(=CC(I)=C1)N(=O)=O,-783.896818,15.9823,3632.3547,1320.938375,0.110266,3.5019125,0.187595,0.083025,-0.27062,-0.10457,317.0059,1419.515875,0.379583,-0.462716,0.02728,-0.2264,1.99862,-0.445221,118.4078,61.7064,0.02889,-0.23405,1.99868,0.6261799874,-0.183756,0.690878,0.00242,0.222673,30.7403,43.4492,0.00557,4.436196576235951
FC(F)(F)C1=CC(Br)=CC(I)=C1,-3150.166496,1.5669,3988.75045,1323.169,0.096276,1.51445,0.1551,0.10766,-0.26276,-0.04744,350.9044,1411.38,0.494676,-0.352684,0.03041,-0.27732,1.99876,-0.420379,111.1996,63.137,0.02839,-0.2216,1.99866,0.6268879799,-0.2185235,0.089711,0.02492,0.196975,30.794,43.9837,0.00549,2.3228386872844373
FC(F)(F)C1=CC(C=O)=CC(I)=C1,-692.7788576827,3.9975967698,3252.7892759583,1220.9072200494,0.116252499,2.8770843572,0.1732260509,0.0921581729,-0.2653842238,-0.081067878,300.0187,1211.5756081364,0.4068150358,-0.4260582016,0.0281687525,-0.2258380796,1.9986531729,-0.4260234098,111.133407417,62.5211731578,0.0285943322,-0.2335580065,1.99866,0.6263948117,-0.2186585366,0.176363591,0.0054204814,0.1960890564,30.031288635,44.0839904489,0.0054736542,1.6394212964288992
FC(F)(F)C1=CC(CBr)=CC=C1I,-3189.422312,6.6629,4686.93905,1677.71,0.126428,4.2217,0.15628,0.10254,-0.25882,-0.05374,364.9312,1571.7495,0.477174,-0.32694,0.03,-0.26382,1.99872,-0.415674,116.1422,65.157,0.02762,-0.20937,1.99862,0.6787287602,-0.198041,0.034039,0.02521,0.2088455,28.6328,44.2409,0.00576,1.0152285765194153
FC(F)(F)C1=CC(Cl)=C(I)C(Cl)=C1,-1498.5157,1.9893,3909.4879,1804.629,0.087783,0.6748,0.16461,0.10506,-0.26967,-0.05955,340.8985,1631.107,0.15454,-0.302219,0.03026,-0.30055,1.99841,-0.373516,76.6323,57.8574,0.03078,-0.28011,1.99837,0.6825833858,-0.071989,0.19226,0.02136,0.276846,26.7215,43.9142,0.0056,0.9748906669695383
FC(F)(F)C1=CC(Cl)=CC(I)=C1,-1039.0377712499,1.7200500265,3257.454997192,1481.0878401274,0.09651,1.4868,0.1546262493,0.1089237507,-0.26355,-0.0457024987,306.4534,1472.6903522258,0.4942334984,-0.3479785026,0.03044,-0.2822275013,1.99876,-0.4174715034,112.4837755696,63.2290002649,0.02832,-0.2213950026,1.99867,0.6270256555,-0.2130359984,0.083825,0.02599,0.1964697528,30.6483748013,44.013050106,0.00548,3.7821519779855493
FC(F)(F)C1=CC(Cl)=CC=C1I,-1039.034024,5.904,2954.1037,1381.861,0.096514,3.0908,0.151715,0.106365,-0.25808,-0.04535,306.4534,1579.27,0.412187,-0.32171,0.03037,-0.26978,1.99871,-0.41347,116.5722,67.7615,0.0278,-0.21999,1.99861,0.6814033984,-0.170683,0.026035,0.02465,0.217199,28.5978,44.2434,0.00581,-0.22589734979386544
FC(F)(F)C1=CC(I)=C(Br)C=C1,-3150.164971,3.3537,3972.940425,1514.89275,0.096244,1.485625,0.1575,0.10549,-0.26299,-0.05201,350.9044,1472.3395,0.248069,-0.355679,0.0307,-0.27817,1.99853,-0.430516,86.5707,59.88,0.0299,-0.25524,1.99848,0.6591409692,-0.149854,0.11499425,0.0225,0.226817,29.533,43.483375,0.0056,2.4576338300302725
FC(F)(F)C1=CC(I)=C(C=C1)C#N,-671.715377,5.6996,3200.5168,1439.155,0.10532,2.9452,0.173365,0.096855,-0.27022,-0.07651,297.0181,1407.869,0.426418,-0.465649,0.026,-0.24552,1.99859,-0.420178,126.144,58.4817,0.0286,-0.19849,1.99865,0.6544996853,-0.1512005,0.638527,0.00333,0.255463,29.2939,43.4429,0.00569,2.5269857583967434
FC(F)(F)C1=CC(I)=C(C=C1)N(=O)=O,-783.8881765854,6.1629562015,3597.1414203723,1395.772149185,0.1102714146,2.1986917089,0.185065,0.0858833418,-0.2709483418,-0.0991816582,317.0059,1422.0322140893,0.4046971641,-0.4653122231,0.0264179272,-0.2885315063,1.99852,-0.4189969867,122.1240361166,68.2836216377,0.0285491709,-0.2352179779,1.99858,0.6655720002,-0.1001649148,0.601214266,0.0028591709,0.2701618453,29.7259766457,43.1102761394,0.00571,2.9613990740439595
FC(F)(F)C1=CC(I)=C(Cl)C=C1,-1039.036378,3.6467,3234.9405,1396.63175,0.096433,1.4386,0.156065,0.107545,-0.26361,-0.04852,306.4534,1371.98525,0.261695,-0.326239,0.0308,-0.29241,1.99857,-0.403975,88.7792,63.2864,0.02952,-0.2578,1.9985,0.6552863436,-0.144524,0.099518,0.02394,0.224762,28.7013,44.2518,0.00552,1.327570580676647
FC(F)(F)C1=CC(I)=CC(=C1)C#N,-671.716415,11.2309,3229.385550053,1510.1329420947,0.10532,3.3946,0.17014,0.09893,-0.26907,-0.07121,297.0181,1518.6287822263,0.402773,-0.447659,0.02719,-0.23218,1.99862,-0.428812,119.658,62.459,0.02886,-0.23486,1.99866,0.6257866583,-0.189246,0.6113507499,0.00272,0.215514,30.6351,43.6654,0.00555,1.710610909680475
FC(F)(F)C1=CC(I)=CC=C1,-579.554448,4.2586,2462.24415,1207.3915,0.104999,2.91145,0.14819,0.1107,-0.25889,-0.03749,272.0083,1283.809,0.457971,-0.337381,0.03074,-0.28428,1.99875,-0.413363,104.0246,64.3141,0.02788,-0.22848,1.99866,0.627281309,-0.238099,0.03248,0.02728,0.166884,29.6454,44.6784,0.00537,2.356006699740955
FC(F)(F)C1=CC(I)=CC=C1C#N,-671.715635,14.9261,3017.9733,1165.634,0.10529,6.135,0.171465,0.096265,-0.26773,-0.0752,297.0181,1071.123,0.562159,-0.481452,0.0259,-0.32799,1.9986,-0.40354,125.8093,56.002,0.02849,-0.21776,1.99868,0.6264946507,-0.232932,0.609799,0.00333,0.218832,29.8079,43.5188,0.00557,3.161391700500573
FC(F)(F)C1=CC(I)=CC=C1I,-590.351322,4.5345,2271.6012,1280.671,0.095931,3.2155,0.150055,0.104225,-0.25428,-0.04583,397.9049,1463.624,0.4661,-0.385428,0.03011,-0.22162,1.99865,-0.417054,111.2052,63.8777,0.02833,-0.23299,1.99864,0.6255506608,-0.23509,0.231076,0.01261,0.191242,29.8737,44.5755,0.00552,2.608773389296339
FC(F)(F)C1=CC=C(Br)C=C1I,-3150.16294,4.0648,4002.085,1141.41,0.096265,2.4712,0.15688,0.10745,-0.26433,-0.04943,350.9044,1314.351,0.499751,-0.339345,0.02955,-0.262,1.99871,-0.414886,117.6352,65.121,0.02814,-0.20289,1.99862,0.6828193833,-0.171592,0.115608,0.02429,0.221774,29.3496,43.7708,0.0058,1.378464881126723
FC(F)(F)C1=CC=C(C=O)C(I)=C1,-692.7753622467,3.0655881722,3259.8321309506,1364.776503714,0.1162755229,1.3819017082,0.1763044951,0.089912411,-0.2662169061,-0.086392084,300.0187,1410.8564228217,0.5473290444,-0.4695385083,0.0260979329,-0.2301626941,1.9985787191,-0.4392889376,118.4252899964,57.1046290951,0.0272440461,-0.1889145239,1.99862,0.6580311705,-0.1938282046,0.2605067011,0.0050874822,0.2118710041,26.7695863133,45.2673647876,0.0052012369,1.6019543057816905
FC(F)(F)C1=CC=C(CBr)C(I)=C1,-3189.4263404699,4.0585907663,4748.2395412222,1565.6171640023,0.1264687243,2.985404682,0.1596878058,0.1022517865,-0.2619395923,-0.0574360193,364.9312,1911.9527818289,0.411440955,-0.4523613773,0.0266217276,-0.228024615,1.9985752039,-0.4400844989,99.5332549697,59.8994285412,0.02749,-0.2053691845,1.99859,0.6755066688,-0.2044923268,0.468468612,0.0083749049,0.1977287961,26.1632295078,45.1926112655,0.00529,0.2925316753143292
FC(F)(F)C1=CC=C(I)C(=C1)C#N,-671.71574125,8.4997,3272.5871,1323.20325,0.105309,4.8445,0.17164,0.09973,-0.27137,-0.07191,297.0181,1419.43575,0.493475,-0.457366,0.0255,-0.26,1.99859,-0.404212,130.7165,54.6822,0.02821,-0.19445,1.99865,0.6544996853,-0.161239,0.625355,0.00345,0.255524,28.9351,43.4709,0.00568,2.862396623476865
FC(F)(F)C1=CC=C(I)C(Br)=C1,-3150.164874,2.5863,3804.5225,1364.2895,0.096251,1.85885,0.15754,0.10589,-0.26343,-0.05165,350.9044,1276.835,0.323908,-0.338897,0.03027,-0.27415,1.99854,-0.4124635,91.0429,55.8341,0.02947,-0.25013,1.99848,0.6563876652,-0.161838,0.103249,0.02215,0.226355,29.2156,43.51635,0.00559,1.595512181278936
FC(F)(F)C1=CC=C(I)C(C=O)=C1,-692.7764142324,3.5530812452,3286.956135214,1316.998034673,0.1163426239,4.3205153579,0.175599948,0.092524632,-0.2681245801,-0.083075316,300.0187,1605.3991259733,0.6160482498,-0.4542034203,0.025662753,-0.2280977507,1.9985892134,-0.4237895649,121.5735735867,52.644866634,0.0268280914,-0.1842339139,1.9986296067,0.657168591,-0.2030086485,0.2484891585,0.0051646616,0.2115288135,26.3146522042,45.4382309005,0.0051757317,1.0536664573069472
FC(F)(F)C1=CC=C(I)C(CBr)=C1,-3189.4266091523,2.9329302597,4511.311206577,1642.5179296043,0.1265045533,2.4379300119,0.1583417765,0.1047280712,-0.2630698477,-0.0536137054,364.9312,1612.4106260081,0.485577506,-0.3675203829,0.0284143146,-0.2573730462,1.99866,-0.4219271114,104.06799368,55.8623690387,0.0270850762,-0.20007,1.9986,0.6746780692,-0.2141049087,0.1638109893,0.0235074107,0.1978785278,25.8798973454,45.2100771535,0.00529,0.9570566252518268
FC(F)(F)C1=CC=C(I)C(Cl)=C1,-1039.036188,2.7355,3278.3697,1061.92,0.096429,1.9069,0.156265,0.108145,-0.26441,-0.04812,306.4534,1592.88,0.336469,-0.309537,0.03029,-0.29,1.99857,-0.385177,93.513,59.2922,0.02908,-0.2529,1.9985,0.6556796728,-0.154765,0.097638,0.02396,0.224369,28.3712,44.2897,0.00552,0.8463201100381009
FC(F)(F)C1=CC=C(I)C=C1,-579.554773,1.86545,2735.68365,1343.5565,0.1050005,1.50715,0.1484975,0.1115675,-0.260065,-0.03693,272.0083,1406.0345,0.530836,-0.319691,0.030165,-0.283405,1.99875,-0.3926835,108.83725,60.17355,0.02749,-0.22305,1.99866,0.6261799874,-0.247723,0.0414835,0.027805,0.1670675,29.3077,44.69875,0.00537,0.3152524974712434
FC(F)(F)C1=CC=C(I)C=C1Br,-3150.164692,2.2083,3513.4267,1604.226,0.096278,2.9454,0.15522,0.10886,-0.26408,-0.04636,350.9044,1467.696,0.578173,-0.332115,0.02997,-0.27724,1.99874,-0.396937,114.4518,59.6489,0.02808,-0.21709,1.99865,0.6253933291,-0.232122,0.105352,0.02564,0.195805,30.3006,44.1185,0.0055,1.2110693621433488
FC(F)(F)C1=CC=C(I)C=C1Cl,-1039.035557,2.072,3142.5806,1802.172,0.096399,3.0391,0.15523,0.10949,-0.26472,-0.04574,306.4534,1641.264,0.574743,-0.327073,0.03002,-0.28202,1.99875,-0.393826,116.193,59.5566,0.028,-0.21678,1.99866,0.6257079924,-0.227631,0.096529,0.02668,0.195361,30.1767,44.1256,0.00549,0.9209690806488909
FC(F)(F)C1=CC=CC=C1I,-579.55024,6.8381,1959.4973,1271.291,0.104987,4.4365,0.149595,0.109455,-0.25905,-0.04014,272.0083,1444.648,0.458082,-0.328388,0.02994,-0.2675,1.99871,-0.413372,111.7618,66.3683,0.02754,-0.21031,1.99861,0.6806167401,-0.19084,0.039382,0.02557,0.192251,28.2909,44.4508,0.00569,0.5863806966931588
FC(F)(F)COC1=C(I)C=CC=C1,-693.9553576496,9.5243109073,3159.5439634607,1433.4860483979,0.140548551,3.9408468103,0.1371459759,0.1055351996,-0.2426811755,-0.0316107763,302.0345,1372.4098288836,0.2595936516,-0.3672143519,0.0319984586,-0.2903623191,1.9987312325,-0.4816817687,73.4567793962,76.7927478561,0.0270495974,-0.2780915919,1.9986075959,0.6536274218,-0.1960705945,-0.1404923075,0.0229610429,0.1680220288,25.2828262355,46.9214018206,0.0056307124,0.2415492689482691
FC(F)(F)COC1=CC(=CC=C1I)C(=O)N1CCOCC1,-1093.4766103395,8.4069203135,9191.2097028209,2256.8795493617,0.2745201347,4.2520844457,0.1420877995,0.1020803206,-0.2441681201,-0.0400074789,415.1503,2087.2089638883,0.2898938812,-0.3685779304,0.0318821754,-0.286818065,1.9987381825,-0.4829202455,80.26259658,74.582991126,0.0272340037,-0.2735239011,1.9986187031,0.6500656714,-0.2007765135,-0.1154186598,0.0232673391,0.1888356532,25.7223348047,46.5816505597,0.0056656158,-0.03661326639147111
FC(F)(F)COC1=CC=C(I)C=C1,-693.9554721968,8.7616598415,4341.6335275261,1672.5232294578,0.1404412029,2.3597979313,0.1341622693,0.102324733,-0.2364870023,-0.0318375363,302.0345,1473.9074523938,0.3350593077,-0.3029002408,0.031529733,-0.2574120138,1.99876,-0.4098458891,83.2550413407,75.4125449931,0.0268348665,-0.2553758124,1.99863,0.6259927736,-0.2547702101,-0.1585536544,0.0235843326,0.1388963247,28.9705995107,45.7732760011,0.0053,2.98158572990374
FC(F)(F)OC1=C(Cl)C=C(I)C=C1,-1114.1965524356,2.7254976474,3657.7353169186,1668.8793971469,0.1017416362,2.0764643071,0.1512125449,0.1075018126,-0.2587143575,-0.0437107323,322.4528,1301.5797005571,0.4790310948,-0.3206995818,0.0303180465,-0.2773939177,1.9987582173,-0.3972587881,107.47976591,66.4455165907,0.0276557387,-0.2306339708,1.9986564347,0.6260592512,-0.218770414,0.0418742058,0.025207863,0.1869411207,30.3952743397,44.3900237565,0.0054535653,2.7929528138023434
FC(F)(F)OC1=C(I)C=C(Br)C=C1,-3225.326551,4.9195,4626.981,1482.624,0.1014795,1.53585,0.15388,0.10628,-0.26016,-0.0476,366.9038,1569.8375,0.353343,-0.364296,0.0307,-0.30198,1.99866,-0.446834,94.86105,67.71785,0.02832,-0.25997,1.99857,0.6732221523,-0.1491425,0.0626315,0.02378,0.228004,27.41125,45.2067,0.0059,0.7035901615421725
FC(F)(F)OC1=CC(Br)=C(I)C=C1,-3225.3242065888,5.1286690351,4587.9663009004,1461.2145691893,0.1015722086,1.8647438756,0.1517040795,0.1016857352,-0.2533898147,-0.0500183443,366.9038,1517.7558310134,0.1769712725,-0.3363469222,0.0307255828,-0.2688532457,1.99852,-0.4246663538,76.4433496524,66.6511037698,0.0291711656,-0.2748388344,1.9984555828,0.6573885974,-0.1504356644,0.0527251234,0.0212088942,0.2153089707,29.3070739366,44.1182353277,0.0056,1.3731893508986799
FC(F)(F)OC1=CC(Br)=CC(I)=C1,-3225.3258418291,1.9822218406,4668.5309980606,1579.4151813129,0.1015515779,0.2795277761,0.1551084419,0.1063995466,-0.2615079885,-0.0487088953,366.9038,1466.6544755112,0.584204385,-0.3582030413,0.0302103022,-0.2579411932,1.9987692965,-0.4263855181,113.3661618318,63.5161981273,0.0282438197,-0.2113599426,1.9986746483,0.6270465003,-0.216692086,0.0885951952,0.024038567,0.1937583538,31.0895740505,43.9355412699,0.005451407,2.2659422328750627
FC(F)(F)OC1=CC(Br)=CC=C1I,-3225.3266954989,6.275850106,4300.2676530895,1507.0693521358,0.1013505011,1.9369598546,0.1485662474,0.1065037526,-0.25507,-0.0420624947,366.9038,1462.3808442443,0.2939587548,-0.3533040276,0.03121,-0.3079575053,1.99865,-0.4465190297,94.6017522252,69.3760790796,0.02803,-0.2741450106,1.99856,0.6706065552,-0.1545615138,0.0164377505,0.0252,0.2243282579,26.7943989404,45.6424008477,0.00591,1.7886714360886045
FC(F)(F)OC1=CC(Cl)=C(I)C=C1,-1114.1955474834,5.449918328,3928.7678539813,1569.4412258869,0.1017214193,1.9523786132,0.1499652415,0.1036795958,-0.2536448374,-0.0462856457,322.4528,1456.3340250424,0.1902774136,-0.3032899179,0.0309959678,-0.2820462834,1.99856,-0.3962353891,78.8929441324,70.0947895294,0.0287780644,-0.2774761288,1.99848,0.6548016557,-0.1453805707,0.019498832,0.0223209662,0.2133187111,28.4819729162,44.85890615,0.00553,0.4222694418857117
FC(F)(F)OC1=CC=C(I)C(=C1)N(=O)=O,-859.0482365582,11.4165014742,4248.7384353076,1524.1363585896,0.1155811274,4.5652126362,0.1791158608,0.0824026182,-0.2615184791,-0.0967132426,333.0053,1400.5600286761,0.3260306814,-0.4440349395,0.0262195611,-0.2754086838,1.9985,-0.418123107,112.1323050145,75.0789321391,0.0277285812,-0.2543189214,1.99856,0.6637459216,-0.0994316699,0.6276254173,0.0031576353,0.2590534576,29.6283918171,43.53807411,0.0057047635,2.8588565817127636
FC(F)(F)OC1=CC=C(I)C=C1,-654.713976,5.1466,3324.9232,1200.0645,0.110325,0.3318,0.1416,0.10679,-0.24839,-0.03481,288.0077,1167.63,0.387413,-0.309927,0.03109,-0.27336,1.99875,-0.403802,93.9445,71.1604,0.02715,-0.24783,1.99864,0.625471995,-0.239055,-0.065026,0.0255,0.15604,29.2819,45.2867,0.00536,1.0129661012525872
FC(F)(F)OC1=CC=C(I)C=C1Br,-3225.326435,2.4449,4009.850125,1595.23,0.101487,2.0069,0.152655,0.106565,-0.25922,-0.04609,366.9038,1499.342,0.491841,-0.326106,0.03014,-0.27325,1.99875,-0.398573,107.4398,65.5081,0.02773,-0.22906,1.99865,0.6262586532,-0.223547,0.063364,0.02434,0.188411,30.530175,44.3287,0.00546,0.5818072955858122
FC(F)(F)OC1=CC=CC=C1I,-654.714156,6.608,2334.8528,1159.69425,0.110174,3.4093,0.14773,0.10971,-0.25744,-0.03802,288.0077,1326.44775,0.322055,-0.356083,0.03076,-0.30929,1.99865,-0.444367,88.6797,69.3737,0.02774,-0.2681,1.99856,0.6708621775,-0.166103,0.035192,0.02665,0.199096,26.3183,45.9043,0.0058,1.8278263969256692
FC(F)(F)S(=O)(=O)OC1=CC=C(I)C=C1,-1203.034338,2.3351994702,4555.8157809358,1464.4349960079,0.1235695005,2.470474397,0.1483124974,0.1102275026,-0.25854,-0.0380849947,352.0665,1834.2208357311,0.4776954878,-0.3172055005,0.03031,-0.28754,1.99875,-0.3950375026,107.6918492053,64.1961507947,0.0274,-0.2341150053,1.99866,0.6278713444,-0.2367460011,0.0284514889,0.02719,0.1732194984,29.710699894,44.7123501589,0.0054,1.374087553714145
FC(F)(F)S(=O)(=O)OC1=CC=CC=C1I,-1203.031671,5.3277,3729.43415,1904.417,0.123652,3.36375,0.15123,0.10899,-0.26022,-0.04224,352.0665,1824.3995,0.3036625,-0.3562085,0.03055,-0.31096,1.99862,-0.4383535,93.95145,69.05495,0.0281,-0.26924,1.99854,0.671098175,-0.143599,0.079627,0.02647,0.216796,25.7528,45.6372,0.00596,3.986717080051104
FC(F)(F)SC1=CC=C(I)C=C1,-977.61764,2.5058,3546.7124,1607.16,0.107568,1.4584,0.15094,0.1085,-0.25944,-0.04244,304.0683,1607.16,0.565469,-0.32543,0.03026,-0.27974,1.99875,-0.398022,111.7812,59.4865,0.02756,-0.22068,1.99866,0.6252359975,-0.264181,0.03549,0.02738,0.168062,29.2841,44.7107,0.00536,0.7648381951667849
FC(F)C(F)(F)OC1=CC=C(I)C=C1,-793.1262394744,6.0934199648,4366.3805181837,1616.3212736788,0.1334218731,2.0199435334,0.1413337757,0.1068146476,-0.2481484233,-0.0345191281,320.025,1449.0162713121,0.398919443,-0.3093984355,0.0310377379,-0.2719356461,1.99875,-0.4029523483,93.910541924,70.7442654631,0.0271263534,-0.2461085512,1.9986417355,0.6257464312,-0.2431266064,-0.0665484447,0.0254975989,0.1540908628,29.3323664026,45.2999491673,0.0053495294,1.977963366965044
FC(F)C1=C(Br)C=CC(I)=C1,-3050.9727861187,5.3804461261,3324.5599002379,1528.3336937681,0.1041620916,2.5568794675,0.146885219,0.1070360207,-0.2539212398,-0.0398491983,332.9139,1524.5775702493,0.466326792,-0.325842574,0.0312035981,-0.2760304702,1.99874,-0.4101317374,106.0675638663,64.9459544366,0.027878436,-0.232253769,1.99864,0.6258801773,-0.2437363777,-0.0143373773,0.0258841005,0.1793777638,29.7904842586,44.6964940127,0.0054422123,1.2597023216310068
FC(F)C1=C(I)C(F)=C(Cl)C=C1,-1039.0114164657,4.2987090136,2963.8774084504,1455.8357734555,0.097166097,2.0671911539,0.1575749583,0.1077954601,-0.2653704185,-0.0497794982,306.4534,1483.2592329873,0.308927434,-0.4528096975,0.0295005511,-0.3276215104,1.99864,-0.5413167278,93.1221785386,77.199428243,0.0274340993,-0.2893647049,1.99854,0.688534772,-0.1209667865,0.1031840089,0.0234981544,0.2470851143,23.9781959261,46.6907188195,0.0061412893,1.368172002024335
FC(F)C1=C(I)C=CC=C1,-480.3587699333,6.047254597,1801.2816549132,1095.8649201014,0.112780143,3.3554891155,0.1478542589,0.1095695334,-0.2574237923,-0.0382847255,254.0178,1239.1674583635,0.4735360568,-0.3359224875,0.0296586631,-0.2582215084,1.9987,-0.4238734923,101.5988204282,65.2867917754,0.0270066446,-0.2092054666,1.9985995963,0.6692678269,-0.2281354974,0.0055551908,0.0252372335,0.1731039464,26.345870038,45.8241421044,0.0054193779,-0.5539144409174942
FC(F)C1=CC(Br)=CC(I)=C1,-3050.973827,3.1146,3632.066,1491.42,0.104078,1.543,0.15248,0.10717,-0.25965,-0.04531,332.9139,1118.565,0.516614,-0.346103,0.03044,-0.2683,1.99876,-0.416317,106.9891,63.6881,0.02818,-0.21861,1.99866,0.626809314,-0.235139,0.058793,0.02452,0.183376,30.5205,44.2617,0.00542,0.706178604469345
FC(F)C1=CC(I)=CC=C1,-480.360938,5.1047,2200.146,1323.737,0.112794,2.5192,0.1454,0.11015,-0.25555,-0.03525,254.0178,1278.0905,0.484374,-0.329728,0.03081,-0.27374,1.99875,-0.408778,99.2677,64.6925,0.02767,-0.22503,1.99865,0.6261013216,-0.25662,-0.000218,0.02685,0.15236,29.3416,44.9669,0.0053,0.8823165283146585
FC(F)C1=CC=C(I)C=C1,-480.361082,4.1039,2432.10635,1343.753,0.112767,1.5198,0.14504,0.11052,-0.25556,-0.03452,254.0178,1171.8775,0.509553,-0.315613,0.0304,-0.27593,1.99875,-0.394774,101.5156,63.0589,0.02728,-0.22712,1.99865,0.6247640025,-0.259066,-0.001308,0.0272,0.153501,29.0374,45.0724,0.00532,1.5574618275942294
FC(F)OC1=C(I)C(F)=CC=C1,-654.6931465268,6.5480903663,2535.1037176626,1456.8100586505,0.1110311355,3.0704104941,0.1466621124,0.1078096239,-0.2544717363,-0.0388524885,288.0077,1282.5045623664,0.0673729585,-0.4858961301,0.0311258427,-0.3693184656,1.998638988,-0.5959424114,66.7029740742,88.4959204787,0.0272902284,-0.3598551607,1.9985422468,0.6709151539,-0.0955034811,0.0242546393,0.025234059,0.2277075503,22.9207912313,47.8920663989,0.00633562,-0.22281745808875414
FC(F)OC1=C(I)C=CC(Br)=C1,-3126.1351469852,5.590274314,3899.7311271489,1561.8379109491,0.1096721782,1.5060185031,0.1440930646,0.1053280015,-0.2494210661,-0.0387650631,348.9133,1520.3219084939,0.250865679,-0.3734922721,0.0317309688,-0.2976491946,1.9987110996,-0.4779888543,85.8653843253,76.0550857089,0.0277082391,-0.2806957878,1.9986017501,0.6505771686,-0.1680006656,-0.0397385674,0.0241321863,0.2073538457,26.5595964163,46.1911688271,0.0057227628,1.382400116172935
FC(F)OC1=CC(I)=CC=C1,-555.5226018959,7.1097387883,2500.6370861658,1350.0812178196,0.1182376292,2.4527580292,0.143957957,0.107421459,-0.2513794159,-0.036536498,270.0172,1500.9851921188,0.5555564806,-0.3369822621,0.0311447547,-0.2612123619,1.998778758,-0.4199018592,102.090959267,65.021571195,0.027755519,-0.2145651595,1.998668758,0.6277931962,-0.2496737063,-0.0693914655,0.0244556427,0.1539940606,29.7023192246,44.8104592699,0.0052807116,2.5423176340296116
FC(F)OC1=CC=C(I)C=C1,-555.5227055482,7.2087985877,2910.5790479701,1388.5018685018,0.118297079,2.2870428641,0.1390556152,0.1055499815,-0.2446055967,-0.0335056336,270.0172,1247.9884185012,0.3794446959,-0.3070618448,0.0312204471,-0.2664898892,1.99875,-0.4050923321,90.3933636694,72.2881415987,0.0270276975,-0.2488988,1.9986335395,0.6252165359,-0.2476850375,-0.0968422353,0.0249007899,0.148166098,29.0781740865,45.4683153902,0.0053335395,1.8448337282597234
FC(F)OC1=CC=CC=C1I,-555.5220724392,6.6041004402,2198.5117921814,1269.2049795946,0.1183529068,2.124314732,0.142079202,0.1075349196,-0.2496141216,-0.0345442825,270.0172,1285.9857289195,0.2787567214,-0.3723960146,0.031606219,-0.294394633,1.9987135746,-0.4778974977,79.6847439434,76.2348379488,0.0274127788,-0.2746316482,1.9986040675,0.6520998592,-0.1823846307,-0.0625574735,0.0245354433,0.181110132,26.0517529865,46.4815865512,0.005584681,2.0704888835859725
FC1=C(Br)C(Br)=CC=C1I,-5483.1488,4.5361,3551.5196,1615.696,0.072039,2.7857,0.15442,0.10186,-0.25628,-0.05256,379.7927,1458.067,0.304689,-0.445132,0.03059,-0.31749,1.99865,-0.521274,90.2394,78.0689,0.02766,-0.3136,1.99857,0.6447451227,-0.155558,0.106519,0.0207,0.230199,27.6361,45.7179,0.00607,1.4465216877377824
FC1=C(Br)C=C(C(I)=C1)N(=O)=O,-3116.872661,8.1186068184,3705.5272266324,1493.7598048277,0.08579,2.8504,0.181195,0.083845,-0.26504,-0.09735,345.8942,1452.6817449878,0.4887284015,-0.4535495451,0.02611,-0.2812230202,1.99854,-0.4088293315,129.1713263315,67.372168697,0.028085396,-0.2325669798,1.9986,0.661972939,-0.0977906188,0.6021777198,0.00318,0.2823543462,30.3536639026,42.6110900569,0.005735396,0.9069505521350751
FC1=C(Br)C=C(I)C=C1,-2912.538922,3.7535,2555.2598,1249.459,0.080599,1.7664,0.148375,0.104015,-0.25239,-0.04436,300.8966,1249.459,0.394867,-0.330642,0.03048,-0.26591,1.99876,-0.412121,97.8548,71.4437,0.02743,-0.24319,1.99865,0.6274386407,-0.218725,0.006434,0.02307,0.176309,30.2108,44.6881,0.00546,2.8590474372377406
FC1=C(Br)C=CC(I)=C1C#N,-3004.698353,8.3144,3271.02,1417.877,0.080989,6.2289,0.168155,0.094525,-0.26268,-0.07363,325.9064,1348.712,0.49262,-0.44752,0.02665,-0.24659,1.99862,-0.411618,127.0621,59.3945,0.02826,-0.20056,1.99866,0.654657017,-0.15179,0.49072,0.00507,0.265406,29.485,43.4486,0.00577,1.6403295437296004
FC1=C(Br)C=CC(I)=C1F,-3011.70333,5.422,2955.6862,1562.4765,0.073411,2.822,0.150845,0.104895,-0.25574,-0.04595,318.8871,1426.6085,0.302933,-0.43932,0.03117,-0.33961,1.9987,-0.526019,94.0818,78.0213,0.02743,-0.31706,1.99861,0.6423851479,-0.142763,0.033903,0.02354,0.227545,26.8843,45.9469,0.00608,1.843332839227389
FC1=C(C(I)=CC=C1)N(=O)=O,-546.25789,8.9782,1937.034,1244.0396666667,0.094556,6.053,0.179195,0.087235,-0.26643,-0.09196,266.9981,1253.6833333333,0.467888,-0.416882,0.02802,-0.2332,1.99856,-0.415331,117.3164,70.1633,0.02817,-0.23424,1.9986,0.6645689113,-0.109231,0.404594,0.00502,0.254272,29.0285,43.9614,0.00575,3.4234275657532773
FC1=C(C=C(Br)C=C1I)C#N,-3004.699845,8.7362,3381.7445,1470.997,0.081074,4.699,0.169385,0.096345,-0.26573,-0.07304,325.9064,1287.123,0.266225,-0.544348,0.02829,-0.33301,1.99857,-0.526855,100.2676,75.7445,0.02848,-0.31296,1.99859,0.6438011328,-0.11781,0.423095,0.00546,0.258092,27.8366,45.1274,0.00611,2.358948505303256
FC1=C(C=C(I)C=C1)C#N,-434.090332,11.4658,2099.7386,1388.303,0.08967,5.4208,0.16262,0.0973,-0.25992,-0.06532,247.0103,1086.4985,0.294443,-0.425774,0.02711,-0.22358,1.99861,-0.423611,106.8974,70.7527,0.02794,-0.25656,1.99865,0.627753304,-0.189087,0.529238,0.00307,0.196139,30.1124,44.3627,0.00553,0.7858303089862488
FC1=C(C=C(I)C=C1)C(F)(F)F,-678.724636,3.5554,2697.362,1324.154,0.097666,3.221,0.148625,0.107595,-0.25622,-0.04103,289.9988,1218.8235,0.341213,-0.336455,0.03104,-0.29158,1.99875,-0.422417,100.2438,71.4768,0.0277,-0.24999,1.99865,0.6264946507,-0.203412,0.008672,0.02657,0.18108,29.9019,44.7184,0.00549,0.9489100516360108
FC1=C(C=C(I)C=C1)N(=O)=O,-546.264367,15.7877,2370.5949,1364.18475,0.094513,5.2064,0.18044,0.08158,-0.26202,-0.09886,266.9981,1288.397,0.280869,-0.433864,0.0275,-0.21467,1.99861,-0.436024,104.8056,70.5614,0.02812,-0.25435,1.99865,0.6257079924,-0.183766,0.578913,0.00281,0.202678,30.151,44.1822,0.00556,3.7008194527894123
FC1=C(C=CC(I)=C1)C#N,-434.091023,11.9052,2160.8203,1116.473,0.089648,5.0077,0.164905,0.099695,-0.2646,-0.06521,247.0103,1307.868,0.642507,-0.468923,0.02588,-0.32323,1.99865,-0.397613,128.0163,55.7328,0.0278,-0.21048,1.9987,0.6266519824,-0.234443,0.504259,0.005,0.208617,29.8537,43.5667,0.00553,2.1703706315476783
FC1=C(C=CC=C1I)C#N,-434.090054,10.6589,1891.5038,1237.574,0.089785,6.1546,0.164565,0.100355,-0.26492,-0.06421,247.0103,1509.237,0.224103,-0.538834,0.02727,-0.32407,1.99855,-0.523449,95.1263,77.5599,0.02793,-0.32186,1.99858,0.6434864695,-0.131085,0.540375,0.00374,0.231381,26.7765,45.7917,0.00603,1.6179902547948577
FC1=C(C=O)C(I)=CC=C1Br,-3025.7562104522,3.2561399481,3315.1237090292,1331.2963962829,0.0918948862,4.7699156788,0.1707585616,0.0875191978,-0.2582777594,-0.0832393639,328.907,1198.7304835927,0.596338801,-0.4735399044,0.0256641272,-0.2422168176,1.998603795,-0.434790129,126.6103236773,58.7954456244,0.0268558163,-0.1900203257,1.9986468975,0.660081902,-0.1826674313,0.2851886346,0.005009696,0.2234983959,27.4766674538,44.7417049725,0.0052734064,2.7379007688138493
FC1=C(C=O)C=CC(I)=C1,-455.1519083677,2.5231280554,2182.4245622862,1336.1954790066,0.1006340427,2.9794046812,0.1695835041,0.0933552514,-0.2629387555,-0.0762282526,250.0109,1207.7007029455,0.6787617254,-0.4321450905,0.0265057511,-0.2579857386,1.998688083,-0.4017116631,125.6995209168,54.3121892688,0.0275834192,-0.2054891703,1.998698083,0.6265011774,-0.2540877398,0.1489412891,0.0054,0.1964604494,29.3212304842,43.8385685742,0.00547,3.0837119214236406
FC1=C(C=O)C=CC=C1I,-455.1509679508,2.0429341624,1942.7949136644,1137.0986975231,0.1008177307,3.6903087448,0.1681374106,0.0923270135,-0.2604644241,-0.0758103971,250.0109,1173.1451614678,0.2222882208,-0.5216008801,0.0271414138,-0.3166913264,1.9985818586,-0.520548116,88.3231502776,77.5105611577,0.0276676966,-0.3219410246,1.9985837172,0.6431384404,-0.1577604742,0.1924738292,0.0059907069,0.2119867522,26.0308088166,46.2760862591,0.0060062828,1.8117194373381944
FC1=C(CBr)C=C(I)C=C1,-2951.800576,4.2011,3189.655,1660.526,0.110789,2.3306,0.14892,0.10193,-0.25085,-0.04699,314.9234,1609.169,0.365355,-0.328269,0.03086,-0.27005,1.99875,-0.414089,94.6699,72.0737,0.02745,-0.24585,1.99865,0.6247640025,-0.228111,-0.010933,0.02487,0.163595,29.7415,45.0756,0.00538,1.5640845221518562
FC1=C(Cl)C(C=O)=C(I)C=C1,-914.6234536537,3.2093939182,2483.5721337921,1437.2835830676,0.0920697021,4.4587582287,0.1717118922,0.0870646903,-0.2587765825,-0.0846472018,284.456,1347.5343277869,0.4526860028,-0.4687171932,0.0256001812,-0.2438264204,1.9985922798,-0.4326946522,115.5337228567,63.1609468491,0.026728445,-0.2006855161,1.9986322798,0.6623112382,-0.1686997962,0.2917561068,0.0047961147,0.2162580503,27.74832032,44.5558013338,0.0051944037,1.6729164575500461
FC1=C(Cl)C=C(Br)C=C1I,-3372.020109,4.3932,3403.2199,1164.193,0.072318,1.3651,0.157785,0.102345,-0.26013,-0.05544,335.3417,1276.856,0.349005,-0.439121,0.03083,-0.33074,1.9987,-0.518123,94.4718,76.608,0.02783,-0.30075,1.9986,0.6456891126,-0.140729,0.034219,0.01951,0.237412,28.0048,45.3457,0.00606,2.1967982815275944
FC1=C(Cl)C=C(C=C1I)C(F)(F)F,-1138.206275,1.8226,3519.4836,1409.4265,0.089384,0.49385,0.158355,0.108605,-0.26696,-0.04975,324.4439,1306.298,0.295826,-0.4556805,0.0305,-0.35343,1.99868,-0.529251,95.4087,76.16435,0.02815,-0.3058,1.9986,0.6439584644,-0.13058,0.1381155,0.02541,0.2405,27.7258,45.3665,0.00607,1.8769447834357769
FC1=C(Cl)C=C(I)C=C1,-801.409618,3.9454,2087.9752,1377.2,0.080853,1.8671,0.147555,0.105405,-0.25296,-0.04215,256.4456,970.3,0.396897,-0.324792,0.03061,-0.27213,1.99876,-0.409123,99.0613,71.7115,0.02738,-0.24293,1.99865,0.6269666457,-0.214504,-0.0085,0.02415,0.175954,30.088,44.7006,0.00545,1.3289208994643764
FC1=C(Cl)C=C(I)C=C1C(F)(F)F,-1138.204737,1.0361,3429.2551,1094.463,0.08934,2.836,0.1552,0.10543,-0.26063,-0.04977,324.4439,1260.291,0.377525,-0.345458,0.03079,-0.28776,1.99876,-0.423143,107.268,70.7633,0.0281,-0.24152,1.99866,0.627753304,-0.187086,0.061681,0.02506,0.206006,30.9771,44.0498,0.00558,2.870191375365053
FC1=C(Cl)C=C(I)C=C1Cl,-1260.889877,1.07,2725.6386,1336.8815,0.072544,1.8165,0.154855,0.103645,-0.2585,-0.05121,290.8907,1455.3395,0.430736,-0.336393,0.03028,-0.26466,1.99876,-0.410862,106.7042,71.5293,0.02776,-0.23528,1.99866,0.6252359975,-0.193223,0.070711,0.02258,0.201114,31.1851,44.0355,0.00555,1.7251274221824775
FC1=C(Cl)C=CC(Br)=C1I,-3372.018872,6.0061,3105.7107,1811.742,0.072237,2.4043,0.159245,0.100745,-0.25999,-0.0585,335.3417,1349.925,0.130642,-0.450314,0.03082,-0.34198,1.99848,-0.532348,70.0076,72.5303,0.02954,-0.33133,1.99842,0.6762114537,-0.082128,0.05585,0.0184,0.265397,26.3341,44.9375,0.00611,0.04960889485208109
FC1=C(Cl)C=CC(I)=C1,-801.409809,4.5432,2166.4234,1273.492,0.080808,1.7243,0.146805,0.106455,-0.25326,-0.04035,256.4456,1273.492,0.509924,-0.320934,0.03086,-0.26989,1.99877,-0.40485,109.2001,66.4575,0.02739,-0.23027,1.99867,0.6266519824,-0.22491,-0.027888,0.02491,0.1804,29.965,44.5312,0.00546,0.9169724040508
FC1=C(Cl)C=CC(I)=C1C=O,-914.6268926638,3.3644336869,2623.0021589852,1512.9815704429,0.0921443306,4.7691641437,0.1715265446,0.0883238585,-0.2598504031,-0.083202686,284.456,1414.8752336558,0.5829928696,-0.4728003976,0.0256579959,-0.243654496,1.9986036674,-0.4341695583,125.1299522431,59.8747348019,0.0268488171,-0.1916863684,1.9986468337,0.660695838,-0.1768394985,0.2845602964,0.0050070145,0.2226612557,27.4155640535,44.7297865214,0.0052761518,1.2164316949194327
FC1=C(F)C(=CC(I)=C1F)N(=O)=O,-744.591514,14.6642,2914.6507,1258.8145,0.080113,3.4073,0.185975,0.083305,-0.26928,-0.10267,302.9791,1213.315,0.141338,-0.56216,0.02759,-0.30175,1.99858,-0.558203,96.6801,82.0408,0.02847,-0.32916,1.99861,0.6424638137,-0.080391,0.641422,0.00329,0.268545,27.8893,44.9963,0.00618,1.9558205156046033
FC1=C(F)C(=CC=C1I)C(F)(F)F,-777.888859,2.8201,3082.7389,1343.953,0.09046,3.4398,0.15676,0.11035,-0.26711,-0.04641,307.9893,1593.991,0.372415,-0.447015,0.03029,-0.35687,1.9987,-0.520658,102.5665,72.0302,0.02759,-0.30398,1.99862,0.6428571429,-0.134697,0.122695,0.02643,0.236281,26.8485,45.5671,0.00606,2.4136389493174795
FC1=C(F)C(=CC=C1I)C1OCCO1,-707.9725209993,6.8879375232,3666.4157454608,1729.1006085922,0.1605975767,4.3664988453,0.1497330918,0.1078761926,-0.2576092844,-0.0418568992,312.0544,1665.6342449297,0.3354954983,-0.4362983703,0.0305918654,-0.3410928442,1.9987,-0.5235567493,90.8552511815,77.2918540033,0.0270846422,-0.3105762444,1.99861,0.6425827507,-0.157790617,0.038448901,0.02532,0.2105241148,26.7674017108,46.2071273892,0.0059916269,0.27998247804654885
FC1=C(F)C(C=O)=CC=C1I,-554.315924232,3.3370425148,2331.087414781,1211.3838075446,0.093454991,2.6447513879,0.1727823869,0.0933915844,-0.2661739713,-0.0793908026,268.0014,1277.5974335357,0.4581010414,-0.5526400234,0.0264709314,-0.3455273735,1.9986278137,-0.5225856603,107.8706234023,67.5474290668,0.0275440491,-0.2950560676,1.9986378137,0.6441896793,-0.1661840988,0.1949278013,0.0060221863,0.241380974,26.024351094,45.3659319554,0.00607,2.0214084848026954
FC1=C(F)C(F)=C(I)C(F)=C1F,-738.581818,2.7283,2377.1417,1366.46,0.060355,0.64795,0.15981,0.10281,-0.26262,-0.057,293.9625,1203.0785,0.062229,-0.580472,0.0309,-0.4078,1.99867,-0.676958,77.3847,94.0271,0.02718,-0.40455,1.9986,0.6611076149,-0.01829,0.127898,0.02166,0.282922,24.4216,46.9416,0.00674,0.18565033734103276
FC1=C(F)C(F)=C(I)C(I)=C1F,-650.215887,2.1045,2756.6157,1975.719,0.058536,1.0615,0.17053,0.09199,-0.26252,-0.07854,401.8686,1192.244,0.11757,-0.431825,0.03106,-0.31188,1.99847,-0.485945,70.2821,76.0439,0.03042,-0.33626,1.99846,0.676998112,-0.038886,0.186879,0.01218,0.273224,28.0725,43.8641,0.00616,1.0113120612176638
FC1=C(F)C(I)=C(F)C(I)=C1F,-650.223508,1.4092,2274.4117,1503.79,0.058817,0.6137,0.16606,0.09481,-0.26087,-0.07125,401.8686,1396.377,0.048087,-0.595835,0.02981,-0.38793,1.99861,-0.658562,71.4302,93.8503,0.02739,-0.39963,1.99856,0.6628382631,-0.04723,0.194426,0.0141,0.27921,25.4174,46.6228,0.00668,-0.09620573079121364
FC1=C(F)C(I)=CC(Br)=C1F,-3110.866567,2.4494,3187.312,1207.01,0.066165,1.7409,0.15702,0.1017,-0.25872,-0.05532,336.8776,1274.066,0.238784,-0.453685,0.03102,-0.33369,1.9987,-0.537608,91.2166,83.302,0.02758,-0.32167,1.99861,0.6442731278,-0.108208,0.080557,0.02077,0.242816,27.8904,45.507,0.00614,1.2657933553212821
FC1=C(F)C(I)=CC=C1,-441.09293,5.6632,1540.7501,1077.303,0.081977,3.2056,0.149975,0.108515,-0.25849,-0.04146,239.991,989.954,0.326468,-0.435795,0.03066,-0.34306,1.9987,-0.520994,90.6191,78.0254,0.02712,-0.31187,1.99861,0.6438011328,-0.15101,0.04298,0.02542,0.204858,26.2533,46.287,0.006,0.8100574357090979
FC1=C(F)C(NC2=CC=C(I)C=C2Cl)=C(C=C1)C(=O)NOCC1CC1,-1586.1066823883,4.9682859471,12313.571466451,2861.4449469843,0.308889946,7.0327251924,0.1342915409,0.0846603218,-0.2189518627,-0.0496312191,478.6641,2855.9415108771,0.3417420991,-0.3890874991,0.0284896457,-0.2147051614,1.9986401308,-0.4083082626,85.3517454573,76.3631643167,0.0271003542,-0.2487095892,1.9986309439,0.625944761,-0.2669710856,0.2172646263,0.0064875815,0.1575683061,30.1538214496,45.3481630299,0.0053907969,2.248429647478948
FC1=C(F)C=C(I)C(I)=C1,-451.890329,3.8243,2299.0847,1159.03,0.072736,0.096,0.160435,0.093195,-0.25363,-0.06724,365.8876,1363.565,0.244601,-0.306653,0.03044,-0.23622,1.99849,-0.362124,78.9974,64.0192,0.02989,-0.26228,1.99846,0.65969163,-0.136767,0.108922,0.01267,0.216253,31.5363,42.5074,0.00562,1.7255845517924062
FC1=C(F)C=C(I)C=C1,-441.093252,4.6655,1763.7926,860.157,0.08186,1.4701,0.144915,0.106065,-0.25098,-0.03885,239.991,830.496,0.431421,-0.320867,0.03089,-0.27243,1.99878,-0.41043,100.2785,72.2959,0.02708,-0.24192,1.99867,0.6249213342,-0.211244,-0.04592,0.02475,0.170516,29.903,44.7497,0.00544,0.4669940276665767
FC1=C(I)C(Br)=CC(Br)=C1,-5483.149163,5.234,4001.1896,1216.615,0.071856,1.0067,0.157045,0.100135,-0.25718,-0.05691,379.7927,1406.711,0.051839,-0.44853,0.03068,-0.3328,1.99845,-0.534036,70.1818,74.1017,0.02949,-0.34554,1.99841,0.6747954688,-0.087956,0.129979,0.02016,0.263451,25.8036,45.4295,0.0062,1.4309998775857515
FC1=C(I)C(Br)=CC(Cl)=C1,-3372.020455,4.6521,3089.6555,1488.251,0.072098,0.9338,0.15739,0.10119,-0.25858,-0.0562,335.3417,1341.2625,0.040607,-0.4468295,0.03068,-0.33679,1.99845,-0.5339475,68.77825,74.91005,0.02947,-0.34748,1.99841,0.6751101322,-0.082432,0.13245,0.02073,0.262454,25.72305,45.4459,0.0062,0.61933273587247
FC1=C(I)C(Cl)=C(C=C1)C#N,-893.570243,5.5288,2364.0206,1377.091,0.081123,4.7079,0.166965,0.102185,-0.26915,-0.06478,281.4554,1345.793,0.01648,-0.444833,0.03086,-0.3716,1.9985,-0.524673,77.8955,73.7019,0.02997,-0.34328,1.99845,0.6741661422,-0.056231,0.174769,0.02299,0.280166,25.5317,45.4661,0.00612,1.159007179392881
FC1=C(I)C(Cl)=CC(Br)=C1,-3372.020344,5.6824,3414.6962,1602.691,0.072042,1.0946,0.15514,0.10226,-0.2574,-0.05288,335.3417,1673.922,0.061728,-0.413785,0.03099,-0.3464,1.99849,-0.505161,72.195,77.0893,0.0291,-0.34839,1.99843,0.6727501573,-0.080742,0.091831,0.02125,0.262087,25.09,46.1562,0.00614,0.4570388996150846
FC1=C(I)C(Cl)=CC=C1,-801.40914,6.3334,1709.419,1594.607,0.080752,3.1654,0.15374,0.10573,-0.25947,-0.04801,256.4456,858.635,0.095018,-0.411506,0.03058,-0.34983,1.9985,-0.503475,68.121,77.3968,0.02867,-0.34425,1.99843,0.6727501573,-0.090646,0.091237,0.02294,0.239921,24.5505,46.4542,0.00606,-0.1208957067416645
FC1=C(I)C(F)=C(Br)C=C1,-3011.708383,6.5299,2748.4217,1190.637,0.073478,2.4651,0.154375,0.103095,-0.25747,-0.05128,318.8871,1260.675,0.102806,-0.546439,0.03059,-0.41215,1.99862,-0.637461,73.2749,89.3688,0.02716,-0.39012,1.99853,0.6625235997,-0.0801,0.032516,0.02086,0.254337,24.3297,47.2307,0.00666,0.9388346285621455
FC1=C(I)C(F)=C(Br)C=C1Br,-5582.317386,8.5438,4344.2836,1538.273,0.064905,0.85565,0.161535,0.099085,-0.26062,-0.06245,397.7832,1096.0195,0.148199,-0.570475,0.03148,-0.44157,1.99864,-0.644368,76.612,87.7177,0.02756,-0.37975,1.99854,0.6617369415,-0.070859,-0.111779,0.01229,0.277844,25.5796,46.4495,0.00663,1.200335173950081
FC1=C(I)C(OC(F)(F)F)=CC=C1,-753.8841179168,6.6054631383,2815.2314628657,1314.8687490123,0.1030457534,3.1886381214,0.1501599631,0.1083692668,-0.2585292299,-0.0417906963,305.9982,1261.5428035464,0.0840465665,-0.481591771,0.0309517853,-0.375907643,1.9986152975,-0.5852874445,71.3033516812,86.543591626,0.0275862699,-0.3568945311,1.9985252975,0.673486912,-0.0824645095,0.0634792098,0.0255550797,0.2423037706,23.1965341142,47.5515272927,0.0063466472,-1.136558564396596
FC1=C(I)C=C(Br)C=C1,-2912.539668,6.4855,2664.9516,1264.9355,0.080623,1.3986,0.149805,0.103805,-0.25361,-0.046,300.8966,1146.875,0.300236,-0.425015,0.03123,-0.3383,1.99869,-0.515494,89.63,77.8307,0.02751,-0.30945,1.99858,0.6439584644,-0.159709,-0.036905,0.02133,0.21266,26.9504,46.0595,0.00608,0.7398943540209351
FC1=C(I)C=C(C=C1)C#N,-434.0916975,4.37925,2016.58705,1267.5065,0.0896825,3.5808,0.1605275,0.1036275,-0.264155,-0.0569,247.0103,1160.864,0.2055565,-0.4452985,0.03113,-0.36906,1.99867,-0.5272595,96.078,77.20695,0.02809,-0.321175,1.99858,0.6443517936,-0.1333605,0.0846275,0.0262,0.230693,26.8222,45.7886,0.00611,1.201960976660088
FC1=C(I)C=C(C=C1)N(=O)=O,-546.272469,14.981,2383.2121,1262.23,0.094545,3.6338,0.18203,0.08506,-0.26709,-0.09697,266.9981,1223.7475,0.184038,-0.548381,0.02701,-0.29382,1.99856,-0.541336,94.205125,76.6294,0.02818,-0.31989,1.9986,0.6445877911,-0.127488,0.668316,0.00272,0.237637,26.9813,45.5604,0.00614,2.320099915136939
FC1=C(I)C=C(C=O)C=C1,-455.1536438551,3.6266206671,2036.3371584947,1263.7172476868,0.1006422142,2.6255462273,0.1658151706,0.0953366022,-0.2611517728,-0.0704785684,250.0109,1144.1654368134,0.209260002,-0.521237203,0.0273610728,-0.3105626135,1.99858,-0.5220142825,87.7825015416,77.1500323047,0.0277867886,-0.3204300422,1.99858,0.6436550352,-0.1612599746,0.1936776254,0.006029286,0.2122173873,26.320034188,46.1565494544,0.0060485719,2.597600642138818
FC1=C(I)C=C(CBr)C=C1,-2951.799397,6.6215,3350.65445,1465.8665,0.110772,2.9294,0.14819,0.10656,-0.25475,-0.04163,314.9234,1282.63325,0.267111,-0.423958,0.03147,-0.34298,1.99868,-0.518004,85.881,78.7923,0.02755,-0.31247,1.99858,0.643250472,-0.16972,-0.014453,0.02492,0.199075,26.4957,46.4553,0.00601,0.4009007137445898
FC1=C(I)C=CC(=C1)C#N,-434.090862,10.8806,2111.0647,1149.409,0.089639,3.6299,0.164335,0.099235,-0.26357,-0.0651,247.0103,1149.409,0.374561,-0.568154,0.02638,-0.39805,1.99854,-0.505918,103.5784,70.1014,0.02764,-0.30381,1.9986,0.6436438011,-0.171028,0.525518,0.00545,0.232525,26.0842,45.6667,0.0061,1.174267078808931
FC1=C(I)C=CC(=C1)C(F)(F)F,-678.725393,2.9009,2947.1881996821,1374.5277754581,0.097677,1.7278,0.151845,0.110225,-0.26207,-0.04162,289.9988,1280.8519028813,0.3219250003,-0.4234142501,0.03068,-0.35459,1.99868,-0.50788,95.0990250397,73.9783749868,0.02738,-0.30963,1.99859,0.6429358087,-0.157836,0.0588965005,0.02672,0.214886,26.3778,46.1021,0.00606,0.666632926069441
FC1=C(I)C=CC(=C1)C1CC1,-458.479345,11.2682,2675.1782,1619.357,0.155259,3.5439,0.136815,0.102525,-0.23934,-0.03429,262.0651,1684.131,0.213551,-0.410043,0.03155,-0.3243,1.99868,-0.524146,74.0713,84.4551,0.02661,-0.32824,1.99856,0.6411264947,-0.191855,-0.119566,0.02348,0.178789,26.032,47.1503,0.00599,-0.10392442062063756
FC1=C(I)C=CC(=C1)N(=O)=O,-546.271398,1.5108,2484.267825,1287.50825,0.094586,3.8668,0.184705,0.083825,-0.26853,-0.10088,266.9981,1241.2505,0.428009,-0.529055,0.02686,-0.33444,1.9986,-0.509279,108.759025,66.299,0.02771,-0.30001,1.99861,0.6436438011,-0.171998,0.219148,0.00611,0.244814,25.6816,45.4104,0.00613,1.8609893087376683
FC1=C(I)C=CC(Br)=C1,-2912.5398945,6.11125,2825.0169,1254.0345,0.080587,1.48055,0.146215,0.10571,-0.251925,-0.040505,300.8966,1443.6925,0.2545335,-0.417491,0.03135,-0.342815,1.99867,-0.514265,88.73015,79.51905,0.02725,-0.323335,1.99858,0.6435651353,-0.1639495,-0.0160535,0.02452,0.209037,26.34615,46.4736,0.00608,1.514285524729571
FC1=C(I)C=CC(Br)=C1C#N,-3004.699843,10.2046,3212.2973,1493.268,0.081081,6.4093,0.16798,0.09435,-0.26233,-0.07363,325.9064,1357.516,0.204408,-0.53638,0.02764,-0.31315,1.99855,-0.529342,98.3191,77.9862,0.02823,-0.32727,1.99857,0.6422278162,-0.12411,0.495188,0.00445,0.252202,27.2486,45.5607,0.00611,0.7333246255191124
FC1=C(I)C=CC(Br)=C1Cl,-3372.019109,4.864,3195.1626,1583.4115,0.072238,2.9674,0.153045,0.103565,-0.25661,-0.04948,335.3417,1812.1265,0.300151,-0.435266,0.03085,-0.32877,1.99867,-0.516829,91.3025,78.0807,0.02761,-0.31401,1.99858,0.6431718062,-0.150997,0.070976,0.02222,0.230085,27.4286,45.7581,0.00606,1.4369150805975672
FC1=C(I)C=CC(C=O)=C1,-455.152546412,4.2041928712,2123.3853874288,1144.5763892994,0.1005808522,2.7649165072,0.1690096816,0.0925122168,-0.2615218984,-0.0764974647,250.0109,1273.3146533577,0.4151812487,-0.538582062,0.0263157389,-0.349516106,1.9986,-0.5081815531,100.4672459929,68.9389345695,0.0273386947,-0.2988256855,1.99861,0.6444099229,-0.1919734453,0.1751275221,0.0060142611,0.2204287863,25.596013053,45.8829607449,0.0060542611,0.24745076657410325
FC1=C(I)C=CC(CBr)=C1,-2951.799247,6.52,3533.22505,1489.4275,0.110775,2.9068,0.15048,0.10306,-0.25354,-0.04742,314.9234,1056.454,0.305419,-0.417036,0.03104,-0.3385,1.99868,-0.51421,87.32365,77.9706,0.02704,-0.31517,1.99858,0.6426211454,-0.184751,-0.013614,0.02537,0.199699,26.2243,46.5374,0.00602,0.5753199570846075
FC1=C(I)C=CC(Cl)=C1,-801.411277,5.5275,2130.8385,1601.082,0.080819,1.4708,0.146635,0.106535,-0.25317,-0.0401,256.4456,1045.605,0.240745,-0.417055,0.03133,-0.34527,1.99867,-0.514493,87.0605,80.48,0.02721,-0.32525,1.99858,0.6430144745,-0.158019,-0.009667,0.02494,0.207698,26.2404,46.5022,0.00608,0.554332776711006
FC1=C(I)C=CC(Cl)=C1C=O,-914.6289374637,1.516447,2631.2259377283,1371.8728521,0.0921152735,4.7097787249,0.1710406527,0.0883547721,-0.2593954248,-0.0826858806,284.456,1272.5128233495,0.1894771177,-0.5243872698,0.0275104559,-0.3206197598,1.9985705346,-0.5243300936,90.7629787127,78.0661876686,0.0280588521,-0.3270489142,1.9985758019,0.6433375488,-0.1448222681,0.2105334252,0.0060783962,0.2316722649,26.5070377534,46.0032118509,0.0060941981,3.082103336416494
FC1=C(I)C=CC(I)=C1,-352.728538,1.6728,1332.8325,1493.459,0.080252,1.5612,0.147465,0.102845,-0.25031,-0.04462,347.8971,1280.107,0.277245,-0.455443,0.03047,-0.31014,1.99861,-0.514044,90.2672,78.6496,0.02738,-0.32087,1.99857,0.6428571429,-0.170292,0.143446,0.01757,0.208411,26.2714,46.5134,0.00608,0.6947464017794196
FC1=C(I)C=CC(I)=C1F,-451.892993,2.6388,1519.1153,1305.795,0.073094,2.8153,0.152255,0.101565,-0.25382,-0.05069,365.8876,952.877,0.324333,-0.47467,0.03029,-0.30299,1.99864,-0.524334,95.4615,77.1411,0.02754,-0.31471,1.99861,0.6431718062,-0.148899,0.187461,0.01586,0.226284,26.7989,45.9977,0.00609,-0.7744780914819462
FC1=C(I)C=CC(OC(F)(F)F)=C1,-753.8847943636,5.7097708591,3567.6798261358,1363.6146671407,0.1029893864,1.6567134937,0.1449981812,0.1061479541,-0.2511461353,-0.0388502271,305.9982,1287.3542558146,0.1775359972,-0.418177144,0.0314997729,-0.3466461353,1.99867,-0.5226553516,80.0215132075,84.7898936487,0.0270529545,-0.3344920468,1.99856,0.6421187548,-0.1485591456,-0.0256116313,0.0249722722,0.203951795,26.4994932195,46.6142795238,0.00607,-0.8100366822487035
FC1=C(I)C=CC=C1,-341.92715,6.9125,1266.9838,1242.839,0.089266,2.978,0.14458,0.10845,-0.25303,-0.03613,222.0005,1096.6225,0.280383,-0.415253,0.03111,-0.34061,1.99868,-0.511376,82.7424,79.5889,0.02693,-0.31766,1.99858,0.6428571429,-0.179124,-0.021693,0.02546,0.182826,25.7771,46.7937,0.00598,0.7165036513625724
FC1=C(I)C=CC=C1Br,-2912.538503,5.0787,2389.5898,1404.289,0.080713,3.3724,0.153085,0.105925,-0.25901,-0.04716,300.8966,1638.337,0.321524,-0.437279,0.03018,-0.33045,1.99868,-0.516672,87.0749,77.6818,0.02735,-0.30814,1.99858,0.6444304594,-0.165118,0.087827,0.02369,0.20987,27.1196,45.9707,0.00598,1.6251393319698506
FC1=C(I)C=CC=C1Cl,-801.409197,5.2834,1886.609,1428.2685,0.080965,3.427,0.152175,0.107325,-0.2595,-0.04485,256.4456,1145.754,0.3177,-0.431046,0.03033,-0.33697,1.99868,-0.512909,88.1643,77.8242,0.0273,-0.30876,1.99859,0.6434864695,-0.158187,0.068891,0.02451,0.20953,26.87195,46.0387,0.00597,1.3465202285628282
FC1=C2C=CC=CC2=CC(I)=C1,-495.40102,13.1609,2709.6437,1544.552,0.139097,2.3696,0.14099,0.09069,-0.23168,-0.0503,272.0603,1126.236,0.593337,-0.324033,0.03191,-0.27512,1.99882,-0.424619,101.3878,68.5203,0.02721,-0.22393,1.99867,0.627281309,-0.270933,-0.269823,0.01926,0.163173,30.0786,44.6484,0.00535,2.005283281729459
FC1=C2C=CC=CC2=CC=C1I,-495.400504,13.5755,2593.2556,1704.072,0.139252,3.2673,0.14028,0.09093,-0.23121,-0.04935,272.0603,1479.006,0.295017,-0.422766,0.03219,-0.34982,1.99872,-0.539133,77.9056,84.1893,0.02677,-0.32174,1.99858,0.6433291378,-0.197196,-0.236253,0.01889,0.191536,26.0856,46.6332,0.00599,2.0806790710374132
FC1=CC(=C(I)C=C1)N(=O)=O,-546.262322,11.3796,2133.291525,1186.56,0.094427,4.553775,0.17873,0.08307,-0.2618,-0.09566,266.9981,1253.304,0.315449,-0.446654,0.02602,-0.28122,1.9985,-0.417995,110.9135,75.9096,0.02761,-0.25634,1.99857,0.6631529264,-0.095513,0.636761,0.00303,0.25345,29.399,43.5941,0.00568,1.2111744116209069
FC1=CC(=CC(F)=C1I)C#N,-533.259914,0.5466,2289.5547,1372.383,0.082305,2.7995,0.168155,0.098965,-0.26712,-0.06919,265.0008,1180.888,0.163944,-0.537871,0.03045,-0.42177,1.99862,-0.626244,88.0552,81.7775,0.02754,-0.38539,1.99855,0.6626809314,-0.090199,0.130277,0.02598,0.275861,23.2726,47.0074,0.00672,1.8418874520752575
FC1=CC(=CC(I)=C1)C(F)(F)F,-678.725465,2.7326,2803.885525,1332.41825,0.097526,1.6423,0.152425,0.109785,-0.26221,-0.04264,289.9988,1270.8035,0.519901,-0.34594875,0.03057,-0.28346,1.99877,-0.41890775,114.9082,63.329975,0.02797,-0.22057,1.99868,0.6272026432,-0.20942725,0.05332325,0.02683,0.19067125,30.458625,44.0706,0.00547,0.602043094682096
FC1=CC(=CC(I)=C1)N(=O)=O,-546.270786,14.9608,2433.0702,1177.72125,0.094402,3.9772,0.18467,0.08257,-0.26724,-0.1021,266.9981,1329.6855,0.466723,-0.442252,0.02742,-0.2136,1.99866,-0.435457,120.5502,62.5206,0.02819,-0.22858,1.99869,0.6269666457,-0.185219,0.599114,0.00276,0.213936,30.6654,43.5425,0.00556,2.0754102288426965
FC1=CC(=CC=C1)C(=O)C1=C(I)C=CC=C1,-685.9417818406,4.9311517967,4122.7880535723,1960.2348672793,0.1868092589,4.1190202181,0.1652582926,0.0905853092,-0.2558436018,-0.0746729833,326.1085,1733.6003758982,0.472709791,-0.3986019994,0.0276104315,-0.2125227388,1.9985447842,-0.4107117462,106.2087602017,67.3112184134,0.02677,-0.2128244275,1.99858,0.6993151502,-0.2354601067,0.2063925343,0.0053404315,0.177055208,24.6745943911,45.0333429813,0.0052104315,0.24929511059411547
FC1=CC(Br)=C(I)C(=C1)C(F)(F)F,-3249.329327,5.0397,3776.4015,1617.443,0.088707,2.3782,0.158525,0.102185,-0.26071,-0.05634,368.8949,1287.352,0.14408,-0.348566,0.03042,-0.26631,1.99851,-0.437381,89.6129,67.8342,0.0297,-0.25753,1.99844,0.7073631215,-0.075635,0.115298,0.02036,0.262904,27.1843,43.5848,0.00595,-0.08529087568070987
FC1=CC(Br)=C(I)C(Br)=C1,-5483.146258,3.8783,3647.9676,1658.728,0.07166,1.3294,0.16188,0.09707,-0.25895,-0.06481,379.7927,1388.2835,-0.021195,-0.36576,0.03077,-0.27312,1.99834,-0.444452,55.842,62.6391,0.03106,-0.30106,1.99831,0.6875393329,-0.071986,0.179042,0.01808,0.264192,28.3066,42.8038,0.00576,0.47089152463008105
FC1=CC(Br)=C(I)C(F)=C1,-3011.70806,4.7894,2539.7759,1323.37,0.073128,1.3434,0.155525,0.101425,-0.25695,-0.0541,318.8871,1165.826,-0.027581,-0.449611,0.03072,-0.34104,1.99846,-0.543595,60.791,79.5904,0.0292,-0.35897,1.9984,0.6758967904,-0.069304,0.117514,0.02109,0.253547,25.7022,45.6643,0.0062,0.4589259937603928
FC1=CC(Br)=C(I)C=C1,-2912.538165,5.1455,2247.5696,1081.686,0.080437,1.8926,0.15134,0.10195,-0.25329,-0.04939,300.8966,1463.458,0.165362,-0.339078,0.03059,-0.27027,1.99853,-0.427088,74.8094,67.521,0.029,-0.27744,1.99846,0.6579609817,-0.146385,0.0525,0.02127,0.209542,29.0275,44.1946,0.00558,1.0616528669531462
FC1=CC(Br)=C(I)C=C1F,-3011.7026115,4.42545,2684.23365,1423.9475,0.073105,0.22105,0.1539625,0.1003275,-0.25429,-0.053635,318.8871,1408.363,0.24581,-0.3381155,0.03104,-0.266305,1.99856,-0.4276145,81.94455,67.1316,0.0292,-0.267145,1.99849,0.6567809943,-0.127769,0.0206315,0.01948,0.2285565,29.94185,43.5471,0.00565,0.5528112621862319
FC1=CC(Br)=CC(F)=C1I,-3011.709478,5.9291,3057.33025,1392.267,0.073286,0.97295,0.1507,0.10488,-0.25558,-0.04582,318.8871,1392.267,0.040242,-0.532563,0.03109,-0.41186,1.9986,-0.634749,73.38405,91.1468,0.02717,-0.40471,1.99852,0.6611076149,-0.0809705,0.0485895,0.02382,0.252577,23.6681,47.718,0.00674,0.153061187893742
FC1=CC(C=O)=C(I)C=C1,-455.1498212872,2.14322404,1969.486012283,1200.222132998,0.1005058324,3.7788197285,0.1684558244,0.0886867119,-0.2571425363,-0.0797691125,250.0109,1305.9130281921,0.4600953622,-0.4634359759,0.0253288109,-0.2480906241,1.9985688252,-0.4358959526,106.6544420969,64.4942341175,0.0263381947,-0.2102532083,1.9986094126,0.6574608102,-0.1875047987,0.235870941,0.0051270918,0.1961731842,26.1511003656,46.0062049497,0.0051729082,0.3607137383188159
FC1=CC(C=O)=CC(F)=C1I,-554.322493,4.4057,2313.1712,1183.89,0.093264,2.3675,0.172675,0.092335,-0.26501,-0.08034,268.0014,1152.735,0.204809,-0.658195,0.02618,-0.43067,1.99854,-0.627708,85.4361,81.1522,0.02719,-0.38139,1.99855,0.6625235997,-0.109569,0.218672,0.00669,0.263849,22.8033,47.1896,0.0067,2.438919521439661
FC1=CC(CBr)=C(I)C=C1,-2951.799751,5.7599,2788.1805,1233.684,0.110659,2.373,0.1498,0.10198,-0.25178,-0.04782,314.9234,1422.1635,0.326938,-0.341952,0.0297,-0.25191,1.99869,-0.436022,87.6431,67.8142,0.02659,-0.2272,1.99858,0.6740874764,-0.200201,-0.003873,0.02371,0.181059,25.6444,45.8865,0.00527,0.8307561947974332
FC1=CC(Cl)=C(F)C=C1I,-900.578682,5.3897,2371.6683,1239.803,0.073516,0.4332,0.149305,0.104875,-0.25418,-0.04443,274.4361,1141.924,0.306477,-0.419994,0.03163,-0.34019,1.9987,-0.518903,93.7309,79.5862,0.02733,-0.31576,1.9986,0.6426998112,-0.138718,-0.026031,0.02326,0.226678,27.111,45.8829,0.00616,0.6401357347891198
FC1=CC(Cl)=C(I)C(Cl)=C1,-1260.889189,4.7072,2442.7369,1252.1895,0.071968,1.4785,0.158555,0.100875,-0.25943,-0.05768,290.8907,1367.523,-0.000422,-0.299751,0.03087,-0.29284,1.99841,-0.386678,60.954,68.9407,0.03038,-0.30644,1.99835,0.6825047199,-0.059529,0.121865,0.01974,0.260253,26.7018,44.5487,0.0056,1.8766112647610198
FC1=CC(Cl)=C(I)C=C1,-801.409535,5.443,1901.8599,1793.464,0.080607,2.0508,0.14963,0.10397,-0.2536,-0.04566,256.4456,1470.052,0.177847,-0.307083,0.03086,-0.28353,1.99857,-0.399355,77.2159,71.0023,0.02861,-0.28011,1.99849,0.6552863436,-0.142466,0.021654,0.02243,0.207383,28.1884,44.946,0.00551,-0.12002774458718168
FC1=CC(Cl)=CC(I)=C1,-801.411315,2.6423,2112.2544,1339.745,0.080653,0.3808,0.15321,0.10774,-0.26095,-0.04547,256.4456,1121.647,0.574132,-0.336416,0.02992,-0.26576,1.99878,-0.406069,115.2882,64.1895,0.02761,-0.21544,1.99868,0.627281309,-0.214177,0.066774,0.02508,0.187934,30.5928,44.0898,0.00546,0.8221159721342829
FC1=CC(F)=C(Br)C=C1I,-3011.708741,4.4567,2898.5276,1395.169,0.073312,0.2863,0.150455,0.102605,-0.25306,-0.04785,318.8871,1528.042,0.181669,-0.431056,0.03127,-0.34055,1.99868,-0.526441,83.4842,84.1573,0.02742,-0.32825,1.99858,0.6445877911,-0.131806,0.004116,0.02192,0.223103,27.3479,46.0348,0.00615,0.23757697833895397
FC1=CC(F)=C(C=C1I)C#N,-533.260891,3.6727,2322.4691,1254.276,0.082383,4.1274,0.1625,0.10021,-0.26271,-0.06229,265.0008,1222.115,0.088094,-0.448517,0.03136,-0.37579,1.99867,-0.537336,90.9072,82.8632,0.02807,-0.33855,1.99858,0.6452171177,-0.104124,0.078812,0.02561,0.242345,27.3016,45.7096,0.00617,1.381155512066549
FC1=CC(F)=C(C=O)C=C1I,-554.3230528056,2.8206779682,2320.6031906746,1179.9177241885,0.0933707914,2.8433965635,0.1673166713,0.0924109144,-0.2597275857,-0.074905757,268.0014,1306.7392350964,0.0955028709,-0.525778472,0.0273190429,-0.3237230004,1.9985784714,-0.5281415604,82.606939806,82.6035405394,0.0277419715,-0.3370159002,1.99857,0.6430866223,-0.1322289653,0.2046384929,0.0061015286,0.224329493,26.7388522804,46.1312425673,0.0061045857,1.847224622895797
FC1=CC(F)=C(Cl)C=C1I,-900.57933,4.5523,2326.7721,1065.946,0.073551,0.3937,0.15006,0.10403,-0.25409,-0.04603,274.4361,1504.865,0.187381,-0.425142,0.03135,-0.34456,1.99869,-0.52329,84.28,84.4968,0.02735,-0.32802,1.99858,0.6436438011,-0.126949,-0.002841,0.02296,0.222842,27.2381,46.0454,0.00614,1.6842986308581618
FC1=CC(F)=C(F)C(I)=C1F,-639.425218,10.7997,2063.6232,906.6015,0.067438,0.9813,0.156275,0.104045,-0.26032,-0.05223,275.972,1228.299,0.169749,-0.560264,0.03319,-0.47577,1.99873,-0.656376,85.2583,87.7998,0.02703,-0.38783,1.9986,0.6620516048,-0.03915,-0.235059,0.01465,0.272097,24.0535,46.9452,0.00671,2.9769199402681377
FC1=CC(F)=C(F)C=C1I,-540.262471,5.4127,1950.6585,1362.898,0.07457,0.0203,0.1474,0.10452,-0.25192,-0.04288,257.9815,799.962,0.22873,-0.420698,0.03167,-0.34381,1.99871,-0.526359,84.7508,85.5089,0.02701,-0.328,1.9986,0.6430144745,-0.124908,-0.040708,0.02329,0.217514,27.0428,46.1064,0.00615,-0.9952579377920622
FC1=CC(F)=C(I)C(Cl)=C1,-900.579327,5.1917,2115.9224,1088.113,0.073314,1.4565,0.15375,0.10344,-0.25719,-0.05031,274.4361,1148.564,-0.019039,-0.41517,0.03106,-0.35419,1.9985,-0.514529,62.8004,82.649,0.0288,-0.36183,1.99843,0.6752674638,-0.062907,0.081584,0.02209,0.25218,24.9868,46.3817,0.00613,0.8827737557708695
FC1=CC(F)=C(I)C(F)=C1,-540.268515,5.5217,1836.71865,1276.823,0.074593,1.36315,0.14919,0.10588,-0.25507,-0.04331,257.9815,1054.1215,-0.0411035,-0.534164,0.0312,-0.4185,1.99861,-0.644838,63.7745,96.65095,0.02686,-0.41838,1.99852,0.6614222782,-0.063784,0.038758,0.02465,0.2423685,23.5519,47.9255,0.00674,-0.28603220642012445
FC1=CC(F)=C(I)C=C1N(=O)=O,-645.434929,14.5806,2649.4071,1460.4455,0.087273,3.7815,0.182175,0.083595,-0.26577,-0.09858,284.9886,1414.8065,0.076547,-0.550426,0.02738,-0.29976,1.99855,-0.548594,88.5856,82.8141,0.02831,-0.33547,1.99858,0.6421491504,-0.101143,0.627609,0.00324,0.249333,27.3643,45.5448,0.00619,1.4915780659134334
FC1=CC(I)=C(Br)C=C1,-2912.538071,6.658,2286.5313,1279.601,0.080439,1.7555,0.15288,0.1019,-0.25478,-0.05098,300.8966,1213.98,0.362789,-0.332465,0.03113,-0.26677,1.99857,-0.41786,87.9027,60.3026,0.02921,-0.24871,1.99849,0.6589049717,-0.154813,-0.04524,0.01843,0.217522,29.6388,43.5217,0.00558,0.8496575648038881
FC1=CC(I)=C(Br)C=C1Cl,-3372.0188745,4.4096,3184.35835,1570.6215,0.072102,0.43445,0.155645,0.100485,-0.25613,-0.05516,335.3417,1481.2985,0.317857,-0.337294,0.03108,-0.261675,1.99856,-0.4212195,90.01145,61.59,0.02948,-0.25587,1.99849,0.6574889868,-0.1419675,0.0315875,0.019255,0.237167,29.983,43.32595,0.00567,0.5810966954094872
FC1=CC(I)=C(C=C1)C#N,-434.090996,6.9752,1892.5764,1281.002,0.089507,4.8159,0.16286,0.10402,-0.26688,-0.05884,247.0103,1299.17,0.538447,-0.321534,0.02984,-0.2542,1.99875,-0.40594,127.8623,58.1487,0.02798,-0.19247,1.99866,0.6556010069,-0.153325,0.093477,0.02659,0.246196,29.3263,43.5052,0.00567,3.386483031601193
FC1=CC(I)=C(Cl)C=C1,-801.409315,6.7493,1883.6335,1068.633,0.0806,1.8093,0.152035,0.104285,-0.25632,-0.04775,256.4456,1162.924,0.370455,-0.302902,0.03116,-0.27743,1.9986,-0.390578,90.4007,63.6606,0.02881,-0.25133,1.99852,0.6557583386,-0.149091,-0.040371,0.02025,0.215263,28.8018,44.2783,0.0055,1.9652717825210537
FC1=CC(I)=C(F)C=C1,-441.097666,7.3626,1609.84445,1153.649,0.0817815,1.62855,0.146805,0.106215,-0.25302,-0.04059,239.991,1153.3635,0.342756,-0.4145305,0.03159,-0.341995,1.998715,-0.514066,92.1249,78.42985,0.02705,-0.30857,1.9986,0.6438011328,-0.153435,-0.075841,0.02286,0.20525,26.6566,46.1429,0.006075,1.001110913409244
FC1=CC(I)=C(F)C=C1Br,-3011.70796,5.9204,3009.8349,899.6355,0.073223,0.322,0.14889,0.10411,-0.253,-0.04478,318.8871,1069.378,0.319478,-0.420976,0.03165,-0.33719,1.9987,-0.51885,95.1684,78.5758,0.02736,-0.31397,1.9986,0.6433291378,-0.144284,-0.028421,0.02284,0.227683,27.2202,45.8577,0.00616,2.2953306574062293
FC1=CC(I)=C(NC(=O)CCl)C=C1,-1009.2128628214,7.4412921449,3854.921534948,1739.8603644946,0.1412214117,1.8761036514,0.1434827032,0.0994339192,-0.2429166224,-0.0440487841,313.4974,1625.4650640472,0.382371294,-0.3559296399,0.0306430732,-0.2764200629,1.9987886435,-0.4694351319,79.0454060755,74.5290143362,0.026511299,-0.2394663134,1.998654215,0.6572990065,-0.1944916111,-0.2002032434,0.0176968743,0.2050675689,25.3453050012,46.257277947,0.005144638,-0.6003626129141252
FC1=CC(I)=CC(=C1)C#N,-434.090415,10.2713,2112.1852,1213.044,0.089454,3.8836,0.16593,0.09993,-0.26586,-0.066,247.0103,925.744,0.493147,-0.44048,0.02724,-0.24375,1.99865,-0.419251,120.1186,62.8205,0.02819,-0.2288,1.99868,0.6269666457,-0.193128,0.528189,0.0033,0.206311,30.5617,43.7589,0.00553,1.117278651136087
FC1=CC(I)=CC(Br)=C1,-2912.540019,2.3266,2671.3389,1884.99,0.080437,0.3258,0.15427,0.10629,-0.26056,-0.04798,300.8966,1312.761,0.57608,-0.341293,0.02983,-0.25928,1.99877,-0.408812,114.1802,64.1766,0.02769,-0.21558,1.99868,0.6274386407,-0.21972,0.083783,0.02405,0.188311,30.7451,44.0566,0.00546,0.04370197618720573
FC1=CC(I)=CC(C=O)=C1,-455.1526232393,3.0958402932,2125.4877771971,1185.8099285368,0.1003969469,2.7208394786,0.1696493007,0.0919923523,-0.2616416529,-0.0776569484,250.0109,1133.0069674715,0.5003452497,-0.415584168,0.0275443007,-0.2205579513,1.9986650636,-0.4147340039,112.1629953744,63.1064424435,0.0278732835,-0.2268463951,1.99868,0.6263273168,-0.2271318419,0.1689083763,0.0053948093,0.1859433233,29.9683294589,44.188003886,0.0054398729,1.7496075937131095
FC1=CC(I)=CC(F)=C1,-441.098854,3.5349,1729.5817,1258.654,0.081668,0.1181,0.150565,0.108975,-0.25954,-0.04159,239.991,995.215,0.591558,-0.333657,0.03001,-0.26859,1.99879,-0.406297,118.14,64.3347,0.02723,-0.21519,1.9987,0.626809314,-0.205396,0.036193,0.02619,0.182613,30.3539,44.1796,0.00546,1.9201926226530208
FC1=CC(I)=CC(F)=C1Br,-3011.707641,3.6883,2919.5709,1137.8725,0.073228,1.6734,0.150735,0.104805,-0.25554,-0.04593,318.8871,1307.704,0.569469,-0.331682,0.03079,-0.26101,1.99879,-0.409706,121.346,65.0641,0.02743,-0.22186,1.99869,0.6255506608,-0.198176,0.012108,0.02381,0.203388,30.9493,43.893,0.00557,1.9671783870673336
FC1=CC(I)=CC(F)=C1C=O,-554.31966,2.0144,2401.2737,1186.676,0.093258,4.0984,0.173025,0.094555,-0.26758,-0.07847,268.0014,1483.3455,0.727373,-0.439169,0.02652,-0.25491,1.9987,-0.407692,138.5369,54.2846,0.0277,-0.20045,1.99871,0.626809314,-0.221542,0.170931,0.00552,0.220701,30.156,43.2186,0.00559,2.7114794368889164
FC1=CC(I)=CC(F)=C1F,-540.257435,2.8596,2017.2078,1231.306,0.074527,1.4945,0.150075,0.105475,-0.25555,-0.0446,257.9815,1053.286,0.481514,-0.330354,0.03073,-0.26927,1.99879,-0.413284,112.4862,72.4001,0.02717,-0.23444,1.99869,0.6261799874,-0.180704,0.006856,0.02437,0.193816,30.8098,44.10385,0.00554,0.603613727465707
FC1=CC(I)=CC=C1,-341.927718,5.5589,1432.5645,992.378,0.089128,1.8008,0.145475,0.108725,-0.2542,-0.03675,222.0005,1079.941,0.54722,-0.321235,0.03047,-0.26849,1.99878,-0.400354,105.5152,64.9894,0.02722,-0.22133,1.99867,0.6266519824,-0.244006,-0.027589,0.02566,0.156852,29.5291,44.7872,0.00533,2.196335161846357
FC1=CC(I)=CC=C1Br,-2912.539025,5.1829,2753.0304,1171.9745,0.080566,1.6845,0.14625,0.10561,-0.25186,-0.04064,300.8966,1019.108,0.523653,-0.320498,0.03093,-0.2668,1.99877,-0.404281,110.7143,65.39,0.02743,-0.22856,1.99867,0.6263373191,-0.230566,-0.035817,0.02446,0.181558,30.059,44.5169,0.00547,1.7627570583132113
FC1=CC(I)=CC=C1C(F)(F)F,-678.724878,1.9012,2884.7564,1125.0375,0.097626,2.8667,0.15249,0.11082,-0.26331,-0.04167,289.9988,1328.17,0.587191,-0.330134,0.03007,-0.28231,1.99877,-0.400819,119.6655,59.3106,0.02759,-0.21588,1.99868,0.6266519824,-0.22137,0.063205,0.02728,0.190383,30.1048,44.0916,0.00547,2.5115580620310207
FC1=CC(I)=CC=C1CBr,-2951.800617,5.4107,3404.7602,1645.8925,0.110769,2.3601,0.15067,0.10363,-0.2543,-0.04704,314.9234,1715.193,0.570076,-0.321977,0.0305,-0.26523,1.99878,-0.40448,110.4369,62.9273,0.02729,-0.21994,1.99868,0.6246853367,-0.251223,-0.025476,0.02545,0.173523,29.9641,44.5115,0.0054,0.17097519202942513
FC1=CC(I)=CC=C1CC#N,-473.347888,5.8704,2628.0208,1479.2285,0.119457,4.5106,0.147925,0.108835,-0.25676,-0.03909,261.0371,1157.657,0.544183,-0.325028,0.03039,-0.27283,1.99877,-0.404577,109.7318,63.9919,0.0273,-0.22276,1.99867,0.6246853367,-0.236766,-0.000482,0.02594,0.172948,29.9465,44.5288,0.0054,1.975062574577684
FC1=CC(I)=CC=C1N(=O)=O,-546.265044,4.5492,2494.1825,1190.65,0.094546,4.846975,0.184085,0.085865,-0.26995,-0.09822,266.9981,1028.2885,0.69226,-0.417359,0.02719,-0.24162,1.99867,-0.396901,133.3292,52.8824,0.02798,-0.2078,1.99869,0.6266519824,-0.235239,0.255783,0.00563,0.219724,29.4576,43.3982,0.00556,1.7632075369915043
FC1=CC(I)=CC=C1NC(=O)N(C1CC1)C(=O)CC#N,-926.9849478562,10.7521468136,8457.6518843231,2480.4648754643,0.2456434859,6.7292807717,0.1394191974,0.0984988678,-0.2379180653,-0.0409203296,387.1517,2088.4811810957,0.4456006567,-0.3059334391,0.0314288899,-0.2522100995,1.99878,-0.4088114574,96.1641273687,72.7077169738,0.027012706,-0.2395859904,1.9986567883,0.6262800389,-0.25385867,-0.1538641758,0.02263816,0.1636472201,30.0559927222,45.0014055871,0.0054060502,1.3195207400379692
FC1=CC(I)=CC=C1NC(=O)NC1CC1,-682.3320259143,15.5387949021,5295.1071465116,1994.4538800049,0.2041073605,5.5083314796,0.1311110495,0.0966998479,-0.2278108974,-0.0344112016,320.1047,2010.3373549636,0.3867864631,-0.302256424,0.0317045039,-0.2467229489,1.9987800347,-0.412870602,87.2703370007,77.2246470454,0.0267792946,-0.2475813102,1.9986500382,0.6243465567,-0.2584416249,-0.2146604286,0.0218430489,0.1514863958,29.7648505659,45.3903647306,0.0053714885,1.7342943671177442
FC1=CC=C(C(I)=C1)N(=O)=O,-546.263839,5.1144,2136.424875,1269.44075,0.094409,3.8694,0.18066,0.08831,-0.26897,-0.09235,266.9981,1156.76825,0.525474,-0.445683,0.02655,-0.27238,1.99857,-0.406603,126.6001,66.8146,0.02785,-0.22648,1.9986,0.6632315922,-0.102769,0.453968,0.00437,0.262129,29.9437,42.8455,0.00566,1.9599781566238768
FC1=CC=C(C=C1)C(=O)C1=C(Cl)C=CC(I)=C1,-1145.427577,2.663,5929.52375,2048.6825,0.178414,3.31995,0.16487,0.09042,-0.25529,-0.07445,360.5536,2238.3755,0.459798,-0.411947,0.02807,-0.23706,1.99864,-0.41255,106.7813,65.6617,0.0279,-0.23544,1.99864,0.6267306482,-0.248176,0.181729,0.00554,0.178585,29.7037,44.7204,0.00544,1.5297148375313303
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NC1=C(F)C=C(I)C=C1F,-496.399976,12.7087,2050.438,1170.0455,0.10037,2.5207,0.129,0.09182,-0.22082,-0.03718,255.0056,1018.092,0.337926,-0.307613,0.03179,-0.2393,1.99881,-0.423061,88.2026,83.7959,0.02645,-0.25432,1.99867,0.6246066709,-0.213896,-0.229883,0.02097,0.162024,30.0547,45.2817,0.00548,1.5847325103718777
NC1=C(F)C=CC(I)=C1,-397.230757,13.5874,1793.3364,1229.6985,0.107429,2.4529,0.12676,0.09433,-0.22109,-0.03243,237.0151,1259.329,0.561115,-0.332307,0.03184,-0.30752,1.99882,-0.418053,88.7403,72.0821,0.027,-0.22504,1.99866,0.6273599748,-0.25749,-0.361931,0.0181,0.133216,29.2872,45.61,0.00521,2.475242986932243
NC1=C(F)C=CC=C1I,-397.231211,9.1154,1582.6394,1018.461,0.107626,1.3471,0.1284,0.09436,-0.22276,-0.03404,237.0151,1163.955,0.293497,-0.340693,0.0311,-0.29566,1.9988,-0.462204,66.5353,80.8718,0.02533,-0.27091,1.99864,0.6524543738,-0.227795,-0.314715,0.01743,0.155504,24.635,47.5607,0.00538,0.8588936914349257
NC1=C(I)C(Br)=CC(F)=C1,-2967.843433,9.7356,2580.4353,1317.4,0.098726,3.4053,0.13799,0.09027,-0.22826,-0.04772,315.9112,1449.14,-0.078008,-0.368476,0.03002,-0.29329,1.99856,-0.488198,41.6214,84.0992,0.02706,-0.32311,1.99844,0.6832913782,-0.139617,-0.140058,0.01586,0.210406,23.654,47.076,0.00558,-0.6993155876485874
NC1=C(I)C(Br)=CC=C1,-2868.671292,11.5715,2140.4402,1612.553,0.10622,3.964,0.134685,0.089175,-0.22386,-0.04551,297.9207,1454.46,0.037371,-0.364076,0.03001,-0.29918,1.99856,-0.477078,41.1901,78.4478,0.02701,-0.30499,1.99844,0.6855726872,-0.168602,-0.187579,0.01503,0.19691,23.313,47.07,0.00549,-0.858676849126358
NC1=C(I)C(Cl)=C(Br)C=C1,-3328.153133,10.7665,3021.4997,1595.876,0.097779,5.1329,0.13844,0.08545,-0.22389,-0.05299,332.3658,1324.237,0.02545,-0.342539,0.02982,-0.2907,1.99862,-0.449583,45.4923,79.4989,0.02701,-0.29729,1.9985,0.6832913782,-0.151961,-0.148151,0.01339,0.215458,24.3032,46.731,0.00545,-0.2003595181533995
NC1=C(I)C(Cl)=C(Cl)C=C1,-1217.023882,11.1435,2424.5246,1560.2025,0.097885,5.1717,0.1375,0.08691,-0.22441,-0.05059,287.9148,1415.441,0.036719,-0.331875,0.03011,-0.29369,1.99863,-0.445289,45.8177,79.8455,0.02698,-0.29764,1.9985,0.6825833858,-0.146694,-0.17652,0.01398,0.21564,23.9472,46.891,0.00545,-0.84700602193944
NC1=C(I)C(Cl)=C(OC(F)(F)F)C=C1,-1169.4995490042,11.5687548743,3686.6264134802,1572.937949138,0.1199879958,5.1963,0.1377549364,0.0903999576,-0.228154894,-0.0473549788,337.4674,1669.7831812759,0.0387955507,-0.3502981017,0.0307149788,-0.2972650212,1.99863,-0.4725391526,47.7608900252,80.3096044648,0.02713,-0.3015201272,1.99851,0.6814820642,-0.1379780254,-0.1962036632,0.01492,0.2182014301,23.6319004239,47.1676540266,0.00551,0.1674645522533201
NC1=C(I)C(Cl)=CC=C1,-757.542727,11.6057,1748.574,1288.524,0.106325,4.0124,0.132855,0.091185,-0.22404,-0.04167,253.4697,1012.412,0.047314,-0.323144,0.03046,-0.30727,1.9986,-0.445404,43.7021,81.5598,0.02664,-0.30747,1.99847,0.68156073,-0.161591,-0.228262,0.01637,0.19435,22.5301,47.8534,0.00542,-0.7871580879390419
NC1=C(I)C(F)=C(Br)C(F)=C1,-3067.013926,9.0281,3053.0908,1664.605,0.091867,4.9187,0.136035,0.089915,-0.22595,-0.04612,333.9017,1564.728,-0.096095,-0.485895,0.03008,-0.3681,1.9987,-0.603752,42.0195,100.2138,0.02531,-0.37348,1.99857,0.6713341724,-0.1302,-0.172567,0.01567,0.220128,22.6938,48.6947,0.00609,-1.2403307667822139
NC1=C(I)C(F)=C(F)C=C1F,-595.565067,10.1674,2106.6351,1199.158,0.093008,3.2396,0.133365,0.089795,-0.22316,-0.04357,272.9961,1257.653,0.124032,-0.481893,0.03103,-0.39209,1.99876,-0.598836,62.6249,92.7154,0.02536,-0.35191,1.99862,0.6707048458,-0.10641,-0.262244,0.01662,0.227407,22.205,48.3504,0.0062,1.3292113985210414
NC1=C(I)C(F)=CC=C1,-397.232176,11.3986,1478.7701,1213.2375,0.107646,3.6146,0.127855,0.094455,-0.22231,-0.0334,237.0151,993.978,0.02503,-0.452072,0.03076,-0.37922,1.9987,-0.581359,45.5144,95.9004,0.02495,-0.36413,1.99856,0.6718061674,-0.167605,-0.283845,0.01847,0.182421,20.9278,49.5565,0.00601,-0.8564820778129771
NC1=C(I)C(O)=CC=C1,-373.2246534437,10.4898218699,1497.7882118885,1305.6011576716,0.1204778938,2.895153645,0.124231536,0.0917470691,-0.2159786051,-0.0324844669,235.024,1182.7109008938,0.0287100843,-0.4382955112,0.029669056,-0.4131531774,1.99873,-0.5501817623,37.7346342626,95.3883392739,0.0239738896,-0.3469932701,1.9985871513,0.6762023374,-0.2278371846,-0.3381220051,0.0175814328,0.1619438508,19.0242428561,50.8554774976,0.0053869153,-2.313474609913596
NC1=C(I)C=C(Br)C(=C1)C(F)(F)F,-3205.470645,7.7117,3955.2982,1318.308,0.114699,4.9998,0.13513,0.09164,-0.22677,-0.04349,365.919,1115.491,0.266282,-0.332883,0.0307,-0.27493,1.99878,-0.453481,72.5335,78.1128,0.02605,-0.26362,1.99862,0.6532410321,-0.218926,-0.240072,0.01647,0.191811,25.73,46.893,0.00547,0.8821193303993016
NC1=C(I)C=C(Br)C(Cl)=C1,-3328.156791,7.6789,3284.0955,1489.734,0.097801,4.1405,0.13443,0.0908,-0.22523,-0.04363,332.3658,1591.307,0.20015,-0.344074,0.03055,-0.27812,1.99876,-0.458846,66.3443,83.1246,0.02589,-0.27566,1.99861,0.6531623663,-0.22124,-0.208246,0.01617,0.184982,25.6463,47.2172,0.00547,0.8902781476939601
NC1=C(I)C=C(Br)C(F)=C1,-2967.844665,8.0172,2950.9552,1166.025,0.098983,3.9694,0.132325,0.090735,-0.22306,-0.04159,315.9112,1382.5725,0.118346,-0.346524,0.0304,-0.28298,1.99877,-0.468607,58.622,87.866,0.0255,-0.28719,1.99862,0.6543423537,-0.210348,-0.231123,0.01664,0.176119,25.5859,47.3824,0.00544,-0.7631866510770221
NC1=C(I)C=C(Br)C=C1,-2868.67393,9.6936,2715.9711,1350.8055,0.1063535,3.7434,0.129965,0.089985,-0.21995,-0.03998,297.9207,1519.656,0.238129,-0.340907,0.030385,-0.2795,1.99878,-0.457335,63.42485,81.2661,0.025645,-0.267905,1.99862,0.6533590308,-0.239107,-0.2659055,0.0162,0.1639195,25.28105,47.34745,0.00536,1.0715385273980362
NC1=C(I)C=C(Br)C=C1F,-2967.844106,8.0441,3030.7295,1842.438,0.099011,2.6326,0.13425,0.08938,-0.22363,-0.04487,315.9112,1194.173,0.276446,-0.35675,0.03056,-0.28505,1.9988,-0.467495,73.4113,81.0186,0.02577,-0.2663,1.99865,0.6544996853,-0.204476,-0.241289,0.01557,0.18629,25.8115,46.8789,0.00552,0.1901143879455407
NC1=C(I)C=C(Br)C=C1I,-2879.475394,1.2395,3071.3079,1625.373,0.097316,2.5171,0.145135,0.081115,-0.22625,-0.06402,423.8173,1291.963,0.294689,-0.380423,0.02882,-0.23982,1.99876,-0.460017,65.6208,80.0365,0.02603,-0.25805,1.99864,0.6537916929,-0.235807,-0.018887,0.0109,0.189059,27.3501,46.1383,0.00536,2.5984619775684132
NC1=C(I)C=C(Br)C=C1N(=O)=O,-3073.021312,8.9177,3824.108,1311.441,0.111257,3.84665,0.165015,0.068865,-0.23388,-0.09615,342.9183,1435.496,0.216013,-0.47848,0.02734,-0.24033,1.99867,-0.490151,68.661,76.4675,0.02666,-0.27289,1.99867,0.6545783512,-0.183072,0.284291,0.00543,0.220034,26.2078,46.3729,0.0054,2.150273763970529
NC1=C(I)C=C(C#N)C(=C1)C(F)(F)F,-727.026379,10.1876,3498.4929,1466.108,0.123563,8.884,0.14416,0.09126,-0.23542,-0.0529,312.0327,1653.27,0.090491,-0.341231,0.03147,-0.28509,1.99878,-0.474971,73.5874,81.1377,0.02644,-0.2832,1.99863,0.6512743864,-0.1942,-0.232166,0.01846,0.207873,25.6297,46.8289,0.00549,0.6602867085752224
NC1=C(I)C=C(C(=C1)C(F)(F)F)N(=O)=O,-839.201546,16.0231,3775.4275,1481.772,0.128423,8.3894,0.16457,0.07553,-0.2401,-0.08904,332.0205,1434.9795,0.057863,-0.461473,0.02739,-0.22507,1.99863,-0.489223,71.3475,81.6627,0.0267,-0.28235,1.99862,0.6507237256,-0.189028,0.308354,0.00525,0.216504,25.6805,46.7345,0.00554,0.922939543134857
NC1=C(I)C=C(C(Br)=C1)C(F)(F)F,-3205.472882,8.5428,3961.1621,1792.9155,0.114612,5.511,0.135945,0.097635,-0.23358,-0.03831,365.919,1409.9625,0.149667,-0.336864,0.03162,-0.27528,1.99877,-0.473095,65.5918,83.8707,0.02618,-0.28293,1.99862,0.6535556954,-0.2166255,-0.229428,0.01892,0.187937,25.4143,47.3626,0.00547,0.6059929975423379
NC1=C(I)C=C(C=C1)C#N,-390.229894,11.0577,2058.5681,1768.319,0.11526,7.3353,0.13403,0.09502,-0.22905,-0.03901,244.0344,1463.437,0.082742,-0.344625,0.03134,-0.29039,1.99878,-0.473749,66.1867,83.149,0.02612,-0.28414,1.99863,0.6526117055,-0.212544,-0.268973,0.01761,0.180458,25.1393,47.2781,0.00538,1.3282895729527122
NC1=C(I)C=C(C=C1)C1=CC=CC=C1,-528.848255,11.1373,4156.55285,1664.3835,0.201064,2.35555,0.121965,0.089305,-0.21127,-0.03266,295.1222,2014.78,0.224674,-0.351164,0.03106,-0.2968,1.99877,-0.468605,58.4841,80.5106,0.0257,-0.26568,1.99861,0.6539490245,-0.2705155,-0.344652,0.01702,0.142081,24.6221,47.8068,0.00523,0.6008965905166319
NC1=C(I)C=C(C=C1C(F)(F)F)N(=O)=O,-839.209715,15.2078,3868.5995,1715.233,0.128567,6.2449,0.16649,0.07772,-0.24421,-0.08877,332.0205,1746.996,0.023167,-0.472603,0.02755,-0.21201,1.99866,-0.500613,66.7792,80.3057,0.02697,-0.28129,1.99866,0.6513530522,-0.173514,0.373914,0.00448,0.220563,26.0814,46.5423,0.00544,1.1647233142123452
NC1=C(I)C=C(C=C1F)C(F)(F)F,-734.031981,8.6151,3152.90145,1323.8035,0.115973,3.8686,0.135165,0.096385,-0.23155,-0.03878,305.0134,1308.2295,0.213972,-0.351873,0.03165,-0.28472,1.99881,-0.481126,71.0195,81.8174,0.02603,-0.27464,1.99865,0.6537130271,-0.196346,-0.26596,0.01783,0.18678,25.4973,47.0173,0.00551,1.0286070421391156
NC1=C(I)C=C(C=C1I)C(O)=O,-497.2877297585,1.9397645711,2737.4867287577,1748.4151724412,0.1237459592,2.9601843582,0.145065884,0.0877449841,-0.2328108681,-0.0573208999,388.931,1634.3609690127,0.1630179693,-0.3931589958,0.0293401694,-0.2478390313,1.9987599947,-0.4795046784,59.2440471659,81.5139685969,0.0262701826,-0.2716886687,1.9986399974,0.6519828369,-0.2352222675,-0.030593179,0.0120399471,0.1853205536,26.7841855396,46.4666093524,0.0053100212,0.32945430661756026
NC1=C(I)C=C(C=C1I)N(=O)=O,-513.21262,15.6706,2651.3231,1495.264,0.111137,6.6969,0.16363,0.07584,-0.23947,-0.08779,389.9188,1532.646,0.093423,-0.467846,0.02725,-0.22395,1.99866,-0.493077,64.525,81.9403,0.02659,-0.27525,1.99865,0.6526117055,-0.20242,0.299466,0.00501,0.212351,27.302,45.9617,0.00542,1.0824404614270862
NC1=C(I)C=C(C=C1N(=O)=O)C(F)(F)F,-839.2090948679,9.9490914674,3939.3239164145,1707.1486627983,0.1282944214,4.232222342,0.1703588155,0.0738169706,-0.2441757861,-0.096541845,332.0205,1346.444846303,0.1742131269,-0.4830174768,0.027827631,-0.2349773582,1.99867,-0.4970881329,69.6619110043,75.6210883916,0.027075262,-0.2765802728,1.99867,0.6539531469,-0.1739474355,0.3315444333,0.00515,0.2228264432,25.9701537271,46.3826503247,0.005397631,-0.06638204453063845
NC1=C(I)C=C(Cl)C(=C1)C(F)(F)F,-1094.341169,7.986,3493.5458,1468.914,0.114789,5.0365,0.13456,0.09283,-0.22739,-0.04173,321.468,1692.444,0.275587,-0.324009,0.03095,-0.27617,1.99879,-0.450114,73.7981,78.1561,0.02598,-0.26307,1.99863,0.6524543738,-0.217005,-0.262481,0.01758,0.191396,25.622,46.8895,0.00547,1.702220642149003
NC1=C(I)C=C(Cl)C(Cl)=C1,-1217.027375,8.1224,2763.1968,1318.401,0.097958,4.1823,0.13358,0.09216,-0.22574,-0.04142,287.9148,1643.932,0.210441,-0.332137,0.03088,-0.2805,1.99877,-0.454752,67.1212,83.3654,0.02583,-0.27519,1.99862,0.6531623663,-0.218386,-0.243126,0.01722,0.184439,25.5595,47.2119,0.00546,0.9290576755389677
NC1=C(I)C=C(Cl)C(F)=C1,-856.715067,8.3371,2375.3984,1408.972,0.099203,4.0106,0.13163,0.09194,-0.22357,-0.03969,271.4602,1001.935,0.130303,-0.337055,0.03068,-0.285,1.99878,-0.465035,59.3305,88.3593,0.02545,-0.28686,1.99862,0.6547356828,-0.205033,-0.256248,0.01718,0.175708,25.4778,47.3947,0.00543,0.012413783223016117
NC1=C(I)C=C(Cl)C=C1,-757.545005,10.0565,2081.2605,1606.62,0.106425,3.7016,0.12917,0.09116,-0.22033,-0.03801,253.4697,1323.099,0.248707,-0.332285,0.03065,-0.28173,1.99879,-0.454184,64.2746,81.6434,0.02558,-0.26754,1.99863,0.6540276904,-0.235115,-0.28988,0.01669,0.163284,25.1504,47.3746,0.00535,2.408203228834992
NC1=C(I)C=C(Cl)C=C1N(=O)=O,-961.892291,8.9372,3081.8,1316.354,0.111395,3.8618,0.16529,0.06918,-0.23447,-0.09611,298.4673,1464.444,0.226332,-0.474746,0.02732,-0.23807,1.99868,-0.487461,69.3971,76.643,0.0266,-0.27269,1.99867,0.6538703587,-0.178918,0.289831,0.00541,0.219961,26.1103,46.3798,0.0054,1.5604432885001993
NC1=C(I)C=C(F)C(=C1)C(F)(F)F,-734.028266,8.1748,3191.7948,1327.399,0.115939,4.6004,0.132125,0.093185,-0.22531,-0.03894,305.0134,1171.2345,0.336756,-0.326885,0.0311,-0.27808,1.99881,-0.457317,77.8656,77.50695,0.02567,-0.26058,1.99865,0.6538703587,-0.21123,-0.28721,0.01825,0.18729,25.5519,46.7965,0.00547,-0.06733647690249567
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NS(=O)(=O)C1=CC=CC(I)=C1,-846.405553,7.1907,2785.5916,1398.264,0.128642,6.1561,0.15439,0.10716,-0.26155,-0.04723,283.0834,1463.2995,0.463238,-0.333637,0.03085,-0.28976,1.99874,-0.404114,106.7275,63.7672,0.0283,-0.2302,1.99866,0.6255506608,-0.23966,0.066179,0.02696,0.17752,29.9644,44.4208,0.00541,2.163870634765406
NS(=O)(=O)C1=CC=CC=C1I,-846.400209928,7.7622037102,2210.7070406817,1600.3918468873,0.1284119296,5.934203647,0.1543891176,0.1081666324,-0.26255575,-0.0462224852,283.0834,1509.7800994176,0.4242417381,-0.311494955,0.0319173295,-0.2783022958,1.9986305765,-0.3884724581,113.4711358965,67.662709005,0.0296124828,-0.2244718171,1.9985405765,0.6780411245,-0.174637788,0.0697219438,0.0237533572,0.2073694408,27.6049281899,44.2232121259,0.0053673646,0.32644916356545683
N[C@@H](CC(O)=O)CC1=CC=C(I)C=C1,-604.2396278222,6.9859948121,5050.3807163544,1776.7748538038,0.2233569494,4.9247371992,0.1391948455,0.1068650723,-0.2460599178,-0.0323297732,305.1148,1697.7127761318,0.4741214345,-0.3099586557,0.0307897771,-0.2602399704,1.9987537268,-0.400690335,91.9194378956,67.3141836363,0.0269835478,-0.233163677,1.99864,0.6259471926,-0.2817974557,-0.082517271,0.0253570411,0.1354344963,29.1147738114,45.5261579426,0.0052385616,2.340721792576092
N[C@H](CC1=CC=C(I)C=C1)C(O)=O,-564.9813590514,8.7542559843,3727.8849567958,1557.0184519953,0.1933640547,4.5306776194,0.139486819,0.1071465064,-0.2466333254,-0.0323403125,291.088,1646.2684647339,0.4796881192,-0.310611136,0.0307752597,-0.2609933265,1.9987512992,-0.4004105049,93.199997221,66.7591440103,0.0270132484,-0.2320839864,1.99864,0.6260955827,-0.2802422028,-0.078007062,0.0254741682,0.1363760698,29.1096335753,45.5214143469,0.0052409546,0.6814922216373809
N[C@H](CF)[C@H](O)C1=CC=C(I)C=C1,-590.1445667439,10.0631809224,3905.6799439158,1549.9994036095,0.2043417449,4.1689315659,0.1374130653,0.1057061802,-0.2431192454,-0.0317068851,295.0949,1675.3932735299,0.4794008517,-0.3063731755,0.0308193656,-0.257368572,1.9987591161,-0.3985779712,90.6720189302,67.0878651184,0.026943238,-0.2319540262,1.9986489725,0.6263743469,-0.2836738387,-0.1068473424,0.0249338794,0.1337963247,29.1541758811,45.5221160573,0.005230949,-0.09276502221296368
OB(O)C1=C(F)C(F)=C(I)C=C1,-616.9602624098,5.0127910244,2863.5609401605,1204.5641428635,0.110475457,3.5531355095,0.1522867275,0.1079830731,-0.2602698005,-0.0443036544,283.8077,1321.2896254231,0.3788887003,-0.4450811796,0.0306310937,-0.3377559701,1.9987,-0.5299569635,96.4620292439,73.7656927171,0.0272514876,-0.3023920494,1.99861956,0.6424811759,-0.1652289953,0.0493285115,0.0253984127,0.2156262755,26.3418305399,46.0273717952,0.0060102001,1.273476694891677
OB(O)C1=C(I)C=CC(OCC2=CC=CC=C2)=C1,-763.8002890065,12.2826827325,7600.8484247322,2146.8117642961,0.2463510878,4.9594024076,0.1332793664,0.0999385857,-0.2332179521,-0.0333407807,353.9505,2324.1226973618,0.3997434989,-0.3432125565,0.0310517358,-0.2150447369,1.9987608081,-0.4585278434,74.1030601517,72.9504958958,0.0265483047,-0.2163733054,1.9986127691,0.6722711864,-0.2933579929,-0.1968333811,0.0203535108,0.1206469385,27.671035938,46.036985411,0.0051138587,0.3838033929259409
OB(O)C1=C(I)C=CC=C1,-418.6149473064,5.931496829,1872.6957154171,1224.1315937301,0.1248307764,3.4101179692,0.1449067976,0.1088385407,-0.2537453384,-0.0360682569,247.8267,1365.9797537144,0.5871231241,-0.3572751359,0.0298003235,-0.2233455766,1.9987469317,-0.4438619135,87.671620141,60.5193256356,0.0268306907,-0.1834059103,1.9986369317,0.6737950693,-0.3101619339,-0.0547978059,0.02354453,0.1187875255,27.2341172335,45.5312567709,0.0050214194,0.6262310385599157
OB(O)C1=CC(Br)=CC(I)=C1,-2989.2317950992,5.5391522958,3719.6929722939,1436.0719965287,0.1162998806,2.4164799652,0.1495758156,0.1057295309,-0.2553053464,-0.0438462847,326.7228,1784.5741657141,0.5094818121,-0.325851065,0.0307757606,-0.2645154291,1.99875,-0.3993785291,98.6737080588,64.1579957554,0.0281375512,-0.2219764789,1.998643546,0.626932277,-0.2637133092,0.0139441837,0.0238835488,0.1645676095,30.052893654,44.6936108951,0.0053329585,2.986968793994964
OB(O)C1=CC(F)=C(I)C(F)=C1,-616.9606193717,7.675151685,2910.1470574056,1270.5355204434,0.1102970079,2.91372406,0.1501563809,0.1077551687,-0.2579115495,-0.0424012122,283.8077,1437.7588408838,0.1254001042,-0.5371787259,0.030578443,-0.4061985533,1.9986096364,-0.6387801034,74.7143884954,87.99993044,0.0267619239,-0.3910051767,1.99852,0.6592897972,-0.1087063567,0.0525820688,0.0256904694,0.2350053147,23.050084396,47.9225433589,0.0066855967,0.31699885855001
OB(O)C1=CC(I)=CC=C1,-418.6178482438,7.1371787594,2280.2310228172,1390.9116063855,0.1248185003,3.6875365102,0.1423299647,0.1084941224,-0.2508240871,-0.0338358422,247.8267,1226.1696275561,0.4790922697,-0.3093232865,0.0311312527,-0.2679455295,1.99874,-0.3920969903,89.463609961,65.077733178,0.0275668703,-0.2286087821,1.99864,0.6265895812,-0.2886344517,-0.043837141,0.026278652,0.1303834134,28.8256223221,45.4440556272,0.0051813298,1.5402897856722753
OB(O)C1=CC=C(I)C=C1,-418.6176686228,6.6600285308,2521.3294718891,1423.0449320174,0.1249135351,2.6719604834,0.1434270894,0.1088758823,-0.2523029718,-0.0345512071,247.8267,1283.2275793327,0.5563352474,-0.3210418013,0.0305361173,-0.260159068,1.998751382,-0.4024987142,99.5046751803,60.9055482998,0.0272450013,-0.2182177493,1.99865,0.6234552969,-0.2919743401,-0.0345544637,0.0264272385,0.1399170982,28.7364039263,45.2083810714,0.0052350004,0.557539141470908
OC(=O)C(=O)CC1=CC(I)=C(O)C(I)=C1,-669.6168699975,7.5087255738,4856.5576957477,1745.2913387739,0.152427023,3.0455001249,0.165288013,0.0786008711,-0.243888884,-0.0866871419,431.953,1688.2000299324,0.320736713,-0.4751734123,0.0280097499,-0.2753680293,1.9986292202,-0.4840017436,70.7374342648,78.679621987,0.0270969671,-0.280097199,1.9986102907,0.6511217497,-0.2186495791,0.2380323403,0.0054159355,0.1928374883,26.9950276229,46.3183434118,0.0055121675,2.0404198870038064
OC(=O)C1(CC1)C(=O)NC1=CC=C(I)C=C1,-716.2832575323,14.089400873,6153.4792953466,1929.3911529796,0.2111231108,4.6924922374,0.1324864956,0.1000610793,-0.2325475749,-0.0324254164,331.1094,1684.0669263745,0.3931599055,-0.2974422246,0.0316052167,-0.2510623733,1.998757873,-0.4049731739,84.9768284559,73.166421304,0.0269013975,-0.2474671675,1.99863,0.624970526,-0.2871276765,-0.1896847733,0.0231494942,0.1379191762,29.0374808112,45.6781912213,0.0052907516,1.2727959585557156
OC(=O)C1(CC1)C1=C(I)C=CC=C1,-547.7302780348,6.9713110837,2564.029022909,1774.9985270031,0.1802951629,3.5595276059,0.141126095,0.1097850246,-0.2509111197,-0.0313410704,288.0844,1547.8944338236,0.4312919164,-0.3247346941,0.0292452846,-0.2381622802,1.99869,-0.418487875,86.8885734666,58.263850978,0.0262288364,-0.1987915646,1.9985803482,0.7034430983,-0.2381322602,-0.0394457575,0.0251329932,0.1510064587,25.1110951782,45.8921109607,0.0051917408,0.24883596043596107
OC(=O)C1(CC1)C1=CC=C(I)C=C1,-547.7287226518,5.3773722208,3589.4015573066,1702.5302721316,0.180194408,3.234798205,0.1409001118,0.1076025989,-0.2485027107,-0.0332975129,288.0844,1517.4011951991,0.5001768698,-0.3091275753,0.0306536434,-0.2626398047,1.9987574383,-0.3967991596,95.4456408414,65.4910125846,0.0270817266,-0.2289746506,1.99865,0.624612492,-0.2776123589,-0.0658727455,0.0256851799,0.1425669273,29.2342336848,45.3209637711,0.00526537,-0.351352959234557
OC(=O)C1=C(Br)C(I)=CC=C1,-3001.7792570738,4.6558561277,2715.8949340569,1253.149380371,0.1056303966,3.5440737867,0.1591153941,0.1006763992,-0.2597917933,-0.0584389948,326.9159,1617.6420620295,0.2280148841,-0.356400183,0.0305789854,-0.2624145943,1.9985551624,-0.4283357296,78.2189721719,57.024565341,0.029745341,-0.2546616675,1.9984999088,0.6597023202,-0.1654629121,0.118778045,0.0200570257,0.2132736847,29.4913661846,43.4651721969,0.0054749288,2.521305373112761
OC(=O)C1=C(Br)C=C(I)C=C1,-3001.7830214234,3.7208270419,3240.7832250188,1357.9298057176,0.105772716,2.3602969456,0.1631006824,0.0995817656,-0.262682448,-0.0635189167,326.9159,1447.1450985995,0.635984216,-0.4396037179,0.0275640015,-0.3040964163,1.9986466766,-0.3970250782,115.47702186,58.0462798665,0.0281196036,-0.2110981851,1.99865,0.6266556987,-0.254084325,0.1757757378,0.0059257004,0.19453314,29.7953642245,44.1358916634,0.00547088,1.2356014708165983
OC(=O)C1=C(Br)C=CC(I)=C1F,-3100.9508059705,3.5258086666,3486.1478077969,1509.2817598198,0.0983932949,2.6514927831,0.1575429638,0.0988516078,-0.2563945716,-0.0586913559,344.9064,1591.1840975191,0.2393110344,-0.4812466032,0.0295007611,-0.310884831,1.9986094103,-0.5257099555,92.1203151736,77.8659108886,0.0279357989,-0.3198312525,1.9985699017,0.6422285894,-0.152562095,0.2561516906,0.0159868245,0.2293775811,26.8767033035,45.9851907479,0.00607,0.5453619658764652
OC(=O)C1=C(Br)C=CC=C1I,-3001.7790177958,5.2658636867,2795.0574637311,1477.6669017815,0.1054921737,3.3741278172,0.1543707342,0.1057711476,-0.2601418818,-0.0485995865,326.9159,1570.6918424187,0.4731279806,-0.3415054963,0.0297944376,-0.2528930523,1.9987,-0.4212531025,107.1662889038,67.2298747854,0.0278359678,-0.2063171382,1.998599847,0.6683737608,-0.2132812192,0.0668363702,0.02308,0.2087870624,28.8448846168,44.486045238,0.0055106121,1.8356846911028948
OC(=O)C1=C(C=C(I)C=C1)C(F)(F)F,-767.9683697158,7.6174196769,3378.694978875,1593.3550240723,0.1227720773,3.620551791,0.1649152574,0.0994655989,-0.2643808563,-0.0654496584,316.0181,1500.5331442041,0.5434801286,-0.4613929351,0.0267598132,-0.2936807847,1.9986042534,-0.4075495869,116.7578113614,58.1298923351,0.0283177943,-0.218373299,1.9986542534,0.6260332173,-0.2404767611,0.4706149502,0.0044901762,0.1967396587,29.7184923967,44.0605880461,0.0054801758,1.2585842758893326
OC(=O)C1=C(C=C(I)C=C1)C(O)=O,-619.5886378301,7.4624976047,3127.8089169135,1438.3493868609,0.1320706907,2.5867935264,0.1652631449,0.0973414439,-0.2626045888,-0.067921701,292.0296,1360.2967974931,0.5386953388,-0.4379215645,0.0269869312,-0.2602143031,1.9986184925,-0.4059449166,114.7998431373,59.0924629349,0.0281070374,-0.2216682932,1.99866,0.62593842,-0.2496125319,0.4790836396,0.0043522493,0.189459604,29.4871862158,44.2303100913,0.0054420316,0.9281270222545246
OC(=O)C1=C(C=C(I)C=C1)N(=O)=O,-635.5105162922,11.0957111479,3065.7944099822,1623.9825531476,0.1196786989,4.7739478878,0.1838311652,0.0845117574,-0.2683429227,-0.0993194078,293.0174,1503.442133128,0.4938085507,-0.4265717948,0.0279449742,-0.2113997547,1.9986532377,-0.4238844435,122.2723309004,58.6442208626,0.0284570223,-0.2266683784,1.9986698633,0.6254342825,-0.2158371976,0.4506115322,0.0041271573,0.2172973407,29.9839679853,43.5933513582,0.0055641117,0.8795374457985237
OC(=O)C1=C(C=CC(I)=C1)N(=O)=O,-635.5110515383,8.7694319662,3058.0501454644,1495.450396709,0.1196447565,4.1521815373,0.1844762603,0.0846569076,-0.2691331679,-0.0998193527,293.0174,1458.3765135394,0.5785798823,-0.419855401,0.0277789516,-0.2431398791,1.998649941,-0.4018132807,126.3828101664,55.5867273176,0.0283797428,-0.2211135882,1.9986699705,0.6262887369,-0.2329746829,0.3740473731,0.0050786356,0.2181337582,29.4003045047,43.6107465795,0.0055469932,3.375104358169186
OC(=O)C1=C(C=CC(I)=C1)N1CCOCC1,-717.4511089635,13.9527146337,4820.2796179633,2195.7736230057,0.2355581378,7.5205698999,0.1569661969,0.101435099,-0.2584012959,-0.0555310978,333.1252,2161.3390284944,0.4657718416,-0.4102981004,0.0267104098,-0.2334947502,1.9986299908,-0.4072336262,100.0115212542,65.052907996,0.0276299788,-0.2329567205,1.9986399906,0.6249204194,-0.2513967531,0.1066283877,0.0052100452,0.1707034212,29.8613327731,44.778002216,0.0053800088,1.137323525822279
OC(=O)C1=C(Cl)C=C(I)C=C1,-890.6542226218,5.09107872,2839.460983783,1299.3673835098,0.1059630808,2.5795181015,0.1637067221,0.0997654268,-0.2634721489,-0.0639412954,282.4649,1541.6806178223,0.6361089994,-0.4440337341,0.0266925049,-0.2930623886,1.9986259048,-0.3942158609,117.557755374,57.6804355943,0.0280356839,-0.21018649,1.9986500836,0.6245709665,-0.2521553232,0.2864763795,0.0054993374,0.194371335,29.6665186145,44.1263475912,0.0054604181,4.793943170174376
OC(=O)C1=C(Cl)C=C(I)C=C1Cl,-1350.1320172807,2.0547156847,3365.2676690402,1505.4375703494,0.0972200552,2.1618277659,0.1587775913,0.1068196411,-0.2655972324,-0.0519579501,316.91,1365.8605715813,0.5834440732,-0.331752467,0.0298498344,-0.268706846,1.99875,-0.3961868205,118.4798805811,62.1374437884,0.0282004417,-0.2145454728,1.99866,0.625470692,-0.2118645553,0.1302275438,0.024330276,0.2122953956,31.0688993056,43.6730739263,0.0055401104,1.1318941580980328
OC(=O)C1=C(F)C(F)=C(F)C(F)=C1I,-827.8297510853,4.3674929986,3026.0122692915,1198.6276165865,0.0851950061,1.954744,0.160549195,0.102084134,-0.262633329,-0.0584650609,319.9818,1375.2741043206,0.2801793341,-0.4566910647,0.0305309828,-0.327471007,1.9987,-0.5526799685,99.3837953738,81.8472349984,0.0274530712,-0.2953509093,1.9986100614,0.682984446,-0.0433848176,0.1011507772,0.0217312899,0.2767665115,25.875674434,45.5557954781,0.0061500614,0.2821019626871252
OC(=O)C1=C(F)C(I)=CC=C1F,-629.5114786267,4.566274997,2532.6059817426,1141.3302861379,0.0998292354,2.9545647338,0.1582297789,0.0986311214,-0.2568609003,-0.0595986575,284.0008,1266.0848656071,0.1228102666,-0.4909621794,0.0291974257,-0.3180645933,1.9986149859,-0.5389295879,81.8927291661,83.4626565146,0.0275908419,-0.3356831386,1.99858001,0.6429363043,-0.1297952488,0.2922122065,0.0164078298,0.2197260784,26.8013685784,46.1561512293,0.0060466971,0.7298042947625569
OC(=O)C1=C(F)C=C(Br)C(I)=C1,-3100.9552503181,4.9710701758,3765.2197761583,1339.8096073806,0.098470734,1.7948276376,0.1645478399,0.0954716092,-0.2600194491,-0.0690762307,344.9064,1497.5748757853,0.0936162271,-0.4236279989,0.0293147377,-0.2513182584,1.9984487504,-0.4400882448,77.4447943551,66.5105854035,0.0298686097,-0.2783295338,1.99846,0.6572544234,-0.132316278,0.4597234573,0.0072628012,0.2317147727,29.5219699007,43.7440091859,0.0056412277,1.9457977460050702
OC(=O)C1=C(F)C=C(Cl)C(I)=C1,-989.826525029,6.71053496,3112.30785193,1444.4727895724,0.0985913155,1.7604381568,0.164227591,0.0960977435,-0.2603253345,-0.0681298475,300.4554,1464.0674921434,0.1075107417,-0.4124716308,0.0285750961,-0.2433050047,1.9984646642,-0.4134278733,79.997702127,70.022983611,0.0295109067,-0.2808184987,1.9984803319,0.6560525191,-0.1267840202,0.5441355306,0.0034047625,0.23009994,28.7372888839,44.4749568965,0.0055709949,1.295333705273135
OC(=O)C1=C(F)C=C(I)C(Br)=C1,-3100.9548448065,5.3002715908,3677.7704076145,1224.7997185106,0.0984087346,1.9227945321,0.1659487312,0.096655722,-0.2626044531,-0.0692930092,344.9064,1484.6268028886,0.4670751857,-0.453012445,0.0301159512,-0.3258135336,1.9984900141,-0.4176094329,102.454135909,51.9163689672,0.0297075888,-0.2345438516,1.9985005416,0.6568407013,-0.1637056093,0.2783861927,0.0060455106,0.2484179235,29.4260186491,42.8978135474,0.0056660773,2.374892029540178
OC(=O)C1=C(I)C(Br)=CC=C1,-3001.7779850876,5.6701098704,2965.5681623195,1538.2382462322,0.1056255414,3.6130425965,0.1583308771,0.1014152463,-0.2597461234,-0.0569156309,326.9159,1496.438115998,0.3069141831,-0.356737079,0.0290841419,-0.2575658296,1.998493808,-0.425427675,92.3216931348,60.7649704229,0.0288351539,-0.230851148,1.998446192,0.6947143201,-0.1116082771,0.1357128225,0.0200564398,0.2420527425,27.0874880407,43.5956001393,0.0055693142,-0.30643613412016335
OC(=O)C1=C(I)C(Cl)=CC=C1,-890.649507932,3.8119620527,2393.3815215429,1401.690859954,0.1058371569,3.7026783264,0.1587930391,0.101779748,-0.260572787,-0.0570132911,282.4649,1401.8366140904,0.3187112672,-0.358540787,0.0280972432,-0.2763276775,1.9984914274,-0.3952821259,94.5431927568,63.7478526329,0.0284285496,-0.2329862912,1.9984699487,0.6927751276,-0.1044835934,0.244512549,0.0177477283,0.2394756767,26.2774798917,44.4468895756,0.0054814777,-0.4708400199079249
OC(=O)C1=C(I)C(F)=CC=C1,-530.3399560046,2.1988506463,2036.8431321928,1319.0263869387,0.1070837828,3.4751960629,0.1580161679,0.0997619938,-0.2577781617,-0.0582541741,266.0103,1505.7089229658,0.3109458123,-0.5555231476,0.0254915817,-0.3412619747,1.9985239229,-0.5205637308,95.6345237389,76.5325519931,0.0266507659,-0.2862842171,1.9985599434,0.6836629504,-0.1116211727,0.4806449776,0.00673894,0.2304814002,24.4890400072,46.1206021108,0.0059431555,-0.9650521790676961
OC(=O)C1=C(I)C(I)=CC(I)=C1,-452.7659035592,6.2162394868,2612.5511818706,1503.3419117183,0.0961656843,2.2972186707,0.164682101,0.0915047369,-0.2561868379,-0.0731773641,499.813,1608.9446659262,0.28419136,-0.3234829181,0.0295952618,-0.2096886695,1.99842,-0.3594206739,99.0267418765,57.0852524763,0.0300931571,-0.2289486094,1.9984198948,0.6963995768,-0.1137171754,0.2526992034,0.0114223152,0.2506566114,28.9684072158,42.445183739,0.0057498948,-1.8928388036015495
OC(=O)C1=C(I)C=C(C=C1)C#N,-523.3315747202,9.6497103379,2698.5350847851,1428.526057102,0.1147147155,4.0773678392,0.1748873008,0.0913683295,-0.2662556303,-0.0835189713,273.0296,1549.8082430108,0.445990649,-0.4640890061,0.0250797874,-0.2470323534,1.99857,-0.4180662069,123.9059440966,62.4710778755,0.0276594969,-0.2062368642,1.9986254989,0.6674413091,-0.1541901357,0.640865264,0.0021372645,0.2301994085,29.3554571325,43.213019952,0.0054322264,1.6128341601151255
OC(=O)C1=C(I)C=C(C=C1)C(F)(F)F,-767.9659424744,6.6908892305,3690.6658991812,1606.8392904483,0.1227662856,2.0023034918,0.1650593677,0.0986406349,-0.2637000025,-0.0664187328,316.0181,1423.8326602238,0.4722768792,-0.4566461561,0.0252174368,-0.2412283217,1.9985801774,-0.4154026816,115.4496763389,63.2813168189,0.0272631292,-0.2016243723,1.9986299645,0.6686104771,-0.1695356395,0.5907991027,0.0030805738,0.2169945934,29.6296611622,43.2590016408,0.0053204613,1.5970500691550766
OC(=O)C1=C(I)C=C(F)C(Br)=C1,-3100.94626,6.1042,3794.3997,1512.8705,0.098179,4.4169,0.15997,0.10233,-0.2623,-0.05764,344.9064,1773.7105,0.521666,-0.336944,0.02994,-0.25997,1.99874,-0.42741,116.0127,68.1857,0.02771,-0.21432,1.99863,0.6725141598,-0.181153,0.020066,0.02201,0.233936,28.9359,43.9751,0.0055,0.85454409717208
OC(=O)C1=C(I)C=C(F)C(F)=C1,-629.5062561455,3.6576807569,2582.9865677093,1239.5171650546,0.0996354207,1.6543949723,0.1585889746,0.0993432643,-0.2579322388,-0.0592457103,284.0008,1300.7745692942,0.4707478844,-0.4404079666,0.0252325642,-0.2646283117,1.9986155904,-0.4098865931,118.8142086052,68.2115051992,0.0267677474,-0.2069020996,1.9986471525,0.6649316103,-0.1381441192,0.4531157901,0.0074681309,0.2215101432,29.6516463917,43.3021579617,0.0054319984,2.3920328261612696
OC(=O)C1=C(I)C=C(F)C=C1,-530.3414545582,2.7032772886,2213.7872193865,1261.8310877864,0.1069815046,2.3102444669,0.1573245605,0.1035976044,-0.2609221649,-0.053726956,266.0103,1242.8223827938,0.5870829686,-0.411366671,0.0260199027,-0.2658807244,1.9986527087,-0.4027904992,122.6835986754,61.3181328798,0.0267518458,-0.1887413474,1.9986499893,0.6661688627,-0.1678098354,0.3285543869,0.0126468935,0.2088106184,29.4776791145,43.2596159331,0.0053429625,2.305702191730253
OC(=O)C1=C(I)C=C(I)C=C1I,-452.7671013771,2.4392187836,2350.389503096,2215.5614438392,0.0960932504,1.9666565732,0.1703207487,0.0933549341,-0.2636756828,-0.0769658145,499.813,1612.1072688107,0.5157731161,-0.3690979536,0.0290947444,-0.2039834741,1.9986701318,-0.4116698203,108.7590758494,66.6896231184,0.0283748762,-0.1988750397,1.99859,0.667828422,-0.2168274609,0.2162590351,0.012248798,0.2310373493,30.2132751191,43.6804736901,0.0055503954,1.652725809885617
OC(=O)C1=C(I)C=CC(=C1)C#N,-523.332687264,10.2035546935,2679.8215931325,1525.2739308768,0.1147934305,3.1537694592,0.1698597554,0.0953379624,-0.2651977178,-0.0745217929,273.0296,1311.1805906684,0.5868718037,-0.4859606855,0.0239500726,-0.3043191671,1.9985816278,-0.4002764695,133.8823864404,54.7820254876,0.0273365497,-0.1875833157,1.9986483522,0.6657121548,-0.1859985817,0.596751331,0.0030957435,0.2345588124,28.4481306458,43.0656093835,0.0054675096,0.225670394862568
OC(=O)C1=C(I)C=CC(=C1)C(F)(F)F,-767.9669671689,7.6855248444,3637.7736677246,1764.8906346686,0.1227982484,2.2651354242,0.1643248416,0.1000869,-0.2644117416,-0.0642379415,316.0181,1533.462712093,0.5446525556,-0.460734381,0.0243635337,-0.2699783927,1.9985762131,-0.4001620498,123.2174605866,58.3516957054,0.0269518938,-0.1936088619,1.9986340698,0.6649486889,-0.1767901429,0.5664685671,0.003219026,0.2178445049,29.0754140636,43.3292445731,0.0053617663,1.089666671316269
OC(=O)C1=C(I)C=CC(=C1)N(=O)=O,-635.5124151846,4.2515891835,3121.2206416402,1446.5297061838,0.1197039425,4.9576221655,0.1863750688,0.0842392517,-0.2706143204,-0.1021358171,293.0174,1445.6113742985,0.6306710737,-0.4248439866,0.0259411172,-0.2323586914,1.9986399096,-0.3986489375,133.9422330871,52.3439934991,0.0270986768,-0.1893324117,1.9986499096,0.6665895936,-0.1913191904,0.2694868367,0.0053415365,0.2472872133,28.5205537545,42.4887871173,0.0053913558,1.5859548514739075
OC(=O)C1=C(I)C=CC(Br)=C1,-3001.7819709894,3.6728585157,3521.0457832062,1483.9437232703,0.1057227289,1.9336889791,0.1583598801,0.0958189269,-0.2541788071,-0.0625409532,326.9159,1331.2147008657,0.4768536567,-0.4384167081,0.025433887,-0.2358069417,1.9985720343,-0.405043821,119.7995082454,63.3934576643,0.0269417072,-0.2047039311,1.9986199748,0.6640449196,-0.1811651348,0.4871745775,0.003712611,0.2110013003,28.7330930744,43.962354584,0.0054343512,0.7802639877049238
OC(=O)C1=C(I)C=CC(Br)=C1F,-3100.9489468093,4.1378392102,3625.7372540208,1685.5797562827,0.0983175228,2.7109401533,0.1563556183,0.0999533346,-0.2563089529,-0.0564022837,344.9064,1464.556732856,0.5077992597,-0.3920642911,0.0285200668,-0.2371469043,1.9986493465,-0.4195359249,116.9621930324,64.8669428888,0.027474357,-0.2050705025,1.9986301089,0.6647502351,-0.1711513417,0.2730370173,0.0158904009,0.2220691705,29.0503166131,44.2439718995,0.0055802178,1.0620777103202217
OC(=O)C1=C(I)C=CC(F)=C1,-530.3405490627,4.5723116988,2204.2997772443,1360.7819090431,0.1069793379,2.2459749704,0.1564799412,0.0971635053,-0.2536434465,-0.0593164359,266.0103,1277.386243139,0.3834596137,-0.444113897,0.0251341808,-0.2411428844,1.99857225,-0.4131609069,108.9629976599,69.8556318507,0.0266110163,-0.2183654136,1.9986199832,0.6643477824,-0.158131773,0.521512995,0.0033334273,0.1996622995,28.6504856233,44.1929622214,0.0054099817,0.5594476694065921
OC(=O)C1=C(I)C=CC(F)=C1Cl,-989.8181417529,4.4866371343,2660.6085809301,1614.0695203511,0.0984038271,2.9741994491,0.1532155303,0.1049755501,-0.2581910804,-0.0482399802,300.4554,1536.1618736133,0.3502236736,-0.3339847,0.0303323575,-0.2628972885,1.9987,-0.4261830911,102.4741370208,74.2360927118,0.0276831434,-0.226596051,1.99859,0.6670192975,-0.177371863,0.0463429576,0.0232999214,0.2190764061,28.9490072646,44.5863652367,0.0055903143,1.1958684190166422
OC(=O)C1=C(I)C=CC(I)=C1,-441.9706583234,3.8018746941,1979.3666923084,1669.3802582637,0.1053737303,2.0650240981,0.1574068351,0.0949372355,-0.2523440707,-0.0624695996,373.9164,1680.7278788795,0.502324979,-0.4337126038,0.0257268438,-0.2275610758,1.9985800255,-0.4049466052,121.1935117458,62.3907314629,0.0270445537,-0.2024786302,1.9986199936,0.6644539929,-0.1898595589,0.4373524858,0.0043477896,0.2105632306,28.7142270095,43.9725186844,0.0054242359,0.7939858673269123
OC(=O)C1=C(I)C=CC=C1Cl,-890.6495545636,5.2648125139,2305.9849987702,1385.3069587618,0.1057319937,3.3615720482,0.1538784464,0.1072902198,-0.2611686662,-0.0465882266,282.4649,1413.286551448,0.4733980508,-0.3338396289,0.0299016956,-0.2582134389,1.99871,-0.4164028781,108.0278377445,67.4411914372,0.0277924491,-0.2064361542,1.9986,0.6656855471,-0.2076750313,0.0643674433,0.0242097488,0.2083640835,28.5970386341,44.5756448616,0.0055101884,1.6476156149783885
OC(=O)C1=C(I)C=CC=C1F,-530.3386875181,6.0850692454,2003.5665573648,1314.3579383073,0.1068951127,3.2492048987,0.1540307217,0.1047053803,-0.258736102,-0.0493253414,266.0103,1386.8574445582,0.5381149231,-0.3377122075,0.0297363063,-0.255478148,1.9987394975,-0.415861129,113.6318837048,64.4518783975,0.0272011845,-0.1976073831,1.9986400359,0.6658309529,-0.1771377184,0.066063247,0.0246378523,0.1999827917,28.5422207002,44.4893946572,0.0054800359,1.8614396766895145
OC(=O)C1=C(I)C=CC=C1N(=O)=O,-635.5085969538,15.5397938751,2609.5506768448,1345.0813779591,0.1193377802,5.1697030274,0.1867422285,0.0820293426,-0.268771571,-0.1047128859,293.0174,1464.7401598084,0.3366595904,-0.44982631,0.0269036817,-0.1956966553,1.99858,-0.4417324994,112.8490865548,64.3192312499,0.0283035064,-0.2177648144,1.99862,0.671267919,-0.1722529867,0.6379981653,0.0027313149,0.2315134299,28.5346666894,44.1282513206,0.005590263,1.5604707094127814
OC(=O)C1=C(NC(=O)C2=C(I)C=CC=C2)C=CC=C1,-830.5119752593,1.2385845439,5810.2457507431,1996.3342142746,0.2310937744,3.7645440462,0.1513269321,0.0896007074,-0.2409276396,-0.0617262247,367.1424,2275.3410059301,0.4495298283,-0.4148815039,0.0269943516,-0.2200649034,1.9985898589,-0.4107788661,95.5929386482,67.6945427964,0.0267441378,-0.2147340668,1.9985898585,0.679374517,-0.2098353707,0.2180174856,0.0053796155,0.1726942575,25.9186421178,44.8815967982,0.0053094976,2.437013637648098
OC(=O)C1=C(NC2=CC=C(I)C=C2Cl)C(F)=C(F)C=C1,-1375.0851536248,4.419696889,7496.915437469,2451.8899429353,0.1955057225,4.9400136526,0.1402623974,0.081318105,-0.2215805024,-0.0589442923,409.5581,2018.711320114,0.3698281289,-0.3912993452,0.028347896,-0.2114814107,1.9986402478,-0.4062172146,88.7984127233,74.5722277982,0.0271911147,-0.2447134191,1.9986396715,0.6263485104,-0.2666525573,0.2395894058,0.0055667252,0.161729765,30.0948282983,45.1958856519,0.0054003807,1.1562859843041873
OC(=O)C1=C(NC2=CC=C(I)C=C2F)C=NC=C1,-832.4681049011,6.0969435284,6453.8330657422,1879.8002835134,0.1993741078,3.9234201836,0.1432122088,0.0751084706,-0.2183206793,-0.0681037382,358.1103,1824.1209084837,0.4281705792,-0.3954663884,0.0280083371,-0.208858604,1.9986644284,-0.4097345431,96.1751270925,72.4557488692,0.0270018609,-0.2399703337,1.99866,0.6261744476,-0.2620765039,0.2368535374,0.0053439017,0.1644452891,29.8914113579,44.9545614468,0.0054102674,0.7223668678221027
OC(=O)C1=C(O)C=C(O)C(I)=C1,-581.5205507011,4.9056803559,2742.7457771445,1344.8281532339,0.1257481169,2.468071721,0.1451756271,0.0929628393,-0.2381384664,-0.0522127878,280.0186,1252.9319239585,-0.042523222,-0.4152089247,0.0300188159,-0.2853283593,1.9986758747,-0.5112951711,48.3893542515,91.5225003234,0.0265656,-0.3329222931,1.9985899418,0.6483030609,-0.196544344,0.0351809128,0.0156272413,0.1880600942,24.9744988124,47.9497238653,0.0054851244,0.9911345878734998
OC(=O)C1=C(O)C=CC=C1I,-506.3425100296,3.6979804587,2055.9154646502,1656.4810976462,0.1196882308,1.2255657912,0.1523208354,0.0890744198,-0.2413952552,-0.0632464155,264.0192,1626.1397369125,0.6848806881,-0.4477810676,0.0265883613,-0.2355042266,1.9986603414,-0.4152398237,113.7662111002,61.1453256471,0.0262505365,-0.1765885289,1.9986699666,0.6659849573,-0.196951999,0.3066294707,0.0051737744,0.1943958005,30.053749123,42.5740961221,0.0049589571,0.7933071474627674
OC(=O)C1=CC(=CC2=C1C(I)=CC=C2)N(=O)=O,-788.9784567849,17.0860471602,4515.0520384482,1732.3972294557,0.1693131134,6.5301848778,0.1759422869,0.0714836966,-0.2474259834,-0.1044585903,343.0772,1794.3586555244,0.2929877992,-0.4343441755,0.0270491107,-0.146232683,1.99863,-0.4568606377,94.6985512495,63.7277831875,0.0264799389,-0.2116157492,1.9986302761,0.6859151037,-0.2104132686,0.4120060889,0.0038613804,0.2020754762,27.9192678492,43.5073849493,0.0052705522,1.7075597051466556
OC(=O)C1=CC(=CC=C1)C1=CC=C(I)C=C1,-661.9664801496,10.7895595226,6133.678841569,1947.2191104016,0.2005931438,2.1976084806,0.1481158629,0.0928349148,-0.2409507777,-0.0552809482,324.1174,1783.6274154416,0.4971626491,-0.3756236638,0.028499803,-0.1911870229,1.9986500006,-0.3991154114,96.397288602,65.0891824271,0.0271100093,-0.2306794485,1.9986400029,0.6263777921,-0.2987487692,0.2833826104,0.0066089529,0.1455671295,28.8951265795,45.3198812282,0.0052849543,-0.25698067715415984
OC(=O)C1=CC(Br)=C(Cl)C=C1I,-3461.263365011,3.9822887573,4155.8291698832,1454.9511817003,0.0971878729,1.7109194945,0.1637544084,0.095148796,-0.2589032043,-0.0686056124,361.361,1732.6282802568,0.5327637577,-0.4404513625,0.0254821955,-0.2343451327,1.9985734261,-0.4021052033,123.1003046383,62.7785183578,0.0273423826,-0.1971293713,1.9986268249,0.6655886579,-0.1656572908,0.5258642673,0.0034513561,0.2340859679,29.7446226675,43.2485262753,0.0054699291,2.8022593012658197
OC(=O)C1=CC(Br)=C(I)C=C1,-3001.7877995108,4.7190226533,3317.9767311884,1518.268733486,0.1057021977,1.9904325604,0.1637769071,0.0985568604,-0.2623337675,-0.0652200467,326.9159,1307.2054983034,0.3821713645,-0.338089358,0.0302808122,-0.265260188,1.9985447953,-0.4137885751,93.6316142743,52.9648745689,0.0293948238,-0.2432284067,1.99849,0.6572496914,-0.1847273212,0.0874416117,0.0220747072,0.2273087804,28.6620316896,43.4778159311,0.0055852084,2.1498783847710285
OC(=O)C1=CC(Br)=CC(C(O)=O)=C1I,-3190.1914937326,2.3823646779,4637.1238247292,1549.7609888478,0.1233634928,2.7425268556,0.1620144564,0.0960405509,-0.2580550072,-0.0659739055,370.9257,1726.9034172191,0.4713174097,-0.4329039827,0.0252845959,-0.1786907708,1.9985420143,-0.4145785457,128.4321588133,64.2120461806,0.0273066154,-0.1827222981,1.9985799699,0.6990298145,-0.1183434904,0.5663154624,0.0037658765,0.2509835328,26.5872408281,44.3593104274,0.0055948471,-0.42791316812432245
OC(=O)C1=CC(Br)=CC(I)=C1,-3001.7894574966,5.9691019062,3581.8230142892,1423.31585864,0.1057083789,1.7167166844,0.1637492968,0.097288577,-0.2610378738,-0.0664607198,326.9159,1627.7226049105,0.4680231677,-0.4329826882,0.0278216583,-0.2223106415,1.9986400019,-0.4250732213,107.2222216846,63.6601869393,0.0282447578,-0.2272455773,1.9986553832,0.6269667664,-0.2283813723,0.4302235923,0.0037803549,0.1908330019,30.5047239137,44.157927854,0.0054546264,0.8989002336252703
OC(=O)C1=CC(Cl)=C(I)C(Cl)=C1,-1350.1389105539,4.5562101358,3459.5286534205,1110.0602243902,0.0972419927,2.167956441,0.1700101638,0.098440193,-0.2684503568,-0.0715699708,316.91,1352.7720603701,0.2109664729,-0.3018018427,0.0302200234,-0.2917711612,1.99842,-0.3753633805,79.2098586594,55.3755128114,0.0306500526,-0.2742704153,1.99838,0.6832912632,-0.094077376,0.1775542806,0.0213299708,0.2773476272,26.163740189,43.8846642862,0.0056000058,2.522854538852556
OC(=O)C1=CC(Cl)=CC(I)=C1,-890.6607385538,6.5628817002,2919.3981308569,1472.4338769944,0.105941985,1.7048970039,0.1640053578,0.0978153933,-0.2618207511,-0.0661899645,282.4649,1447.8796528104,0.4699573435,-0.431397092,0.0276096467,-0.2211042439,1.9986400009,-0.4222158737,108.3923639953,63.7886785993,0.028164765,-0.2270510899,1.9986649762,0.6264923343,-0.2258168432,0.470451393,0.0034952196,0.1902302414,30.3539113968,44.1907201956,0.0054550273,1.4946916236672698
OC(=O)C1=CC(Cl)=CC=C1I,-890.6532076698,4.5123048647,2718.6775355551,1199.8855754251,0.1059525391,1.9548739309,0.1588684229,0.0967388567,-0.2556072796,-0.0621295662,282.4649,1355.6442256916,0.4628225392,-0.4414922287,0.0252155665,-0.2425597567,1.9985730362,-0.4048946223,117.4446824544,64.5167918205,0.0268758231,-0.2069465532,1.9986199779,0.6649138436,-0.1746516785,0.5120004468,0.0034147862,0.2098125085,28.7206892683,43.9265233968,0.0054118032,0.5727617361488152
OC(=O)C1=CC(I)=C(Br)C=C1,-3001.7880128318,4.3993344698,3443.4607537142,1248.6958709723,0.1057179854,1.9786989828,0.1634120293,0.0982567831,-0.2616688124,-0.0651552463,326.9159,1266.7124088774,0.2117785108,-0.3591472636,0.0306586314,-0.2826417305,1.99853,-0.4340433403,82.4444887654,60.2731643197,0.0297928595,-0.2605263994,1.99847,0.658301739,-0.1600327335,0.1084238363,0.0225889763,0.2207341757,29.3033562197,43.6355915529,0.0055647323,-0.33266716562742826
OC(=O)C1=CC(I)=C(C=C1)C(F)(F)F,-767.9702212561,5.632523271,3585.5817839276,1456.4652439621,0.1228085041,3.162750432,0.1684877462,0.0961126898,-0.264600436,-0.0723750564,316.0181,1568.6214809215,0.4085906236,-0.4552720581,0.0267104216,-0.2240891033,1.9985850202,-0.4290972903,115.8736527033,65.4055028489,0.0282702888,-0.214466981,1.9986150202,0.681559359,-0.1710645278,0.5872904247,0.0033052482,0.2178649298,28.8660080412,43.8956938912,0.0057700065,1.4638752957434527
OC(=O)C1=CC(I)=C(C=C1)C(O)=O,-619.5892747942,6.3875104811,3245.0865759701,1541.822693936,0.1322507854,2.4197666236,0.1707798163,0.0905844972,-0.2613643136,-0.0801953191,292.0296,1487.7982527064,0.4494387723,-0.460787942,0.0251779196,-0.2350224863,1.9985771848,-0.4213178622,115.6156724551,62.6391417721,0.0274081795,-0.2025105098,1.9986251108,0.666492845,-0.1751581393,0.6080123519,0.002302282,0.2088888105,28.8972632737,43.7447104234,0.0053860298,1.6425670939374024
OC(=O)C1=CC(I)=C(C=C1)N1C=CC=N1,-655.9500804325,10.8488225574,4166.7513089703,1808.5132676878,0.1700110064,3.4093053949,0.1607651801,0.0940246816,-0.2547898617,-0.0667404984,314.082,1620.6043856767,0.2594402382,-0.4413475292,0.0262864334,-0.2275627749,1.9985855825,-0.431724296,97.3161806125,65.9300281245,0.0274087766,-0.2373195122,1.9985901445,0.6687895073,-0.1545125514,0.4127429246,0.004789692,0.2193216436,27.6610197936,44.9700660367,0.0055700296,2.0123325148991436
OC(=O)C1=CC(I)=C(F)C(I)=C1,-541.1487414757,4.1473904287,2707.5144203553,1443.9139624739,0.0982839862,2.1991459971,0.1626105072,0.100210161,-0.2628206682,-0.0624003461,391.9069,1405.9685049625,0.2747437652,-0.4819488501,0.0296701099,-0.3301090549,1.99865,-0.5266428524,88.6705607254,76.4308674151,0.028100143,-0.3090488352,1.99858,0.6436439905,-0.157940158,0.1425762747,0.0149101159,0.2312664176,27.94624745,45.3737367333,0.006020006,0.22199900276405993
OC(=O)C1=CC(I)=C(F)C=C1,-530.3491095884,6.5126940534,2447.5847251484,1392.1363155216,0.1071630142,3.1413746415,0.1581260179,0.102295588,-0.260421606,-0.0558304299,266.0103,1175.7386688953,0.2181359226,-0.4434665849,0.0311197099,-0.3630812422,1.998669987,-0.5291554343,86.7504541422,78.0869407111,0.0276503259,-0.3203170571,1.99858,0.6442724685,-0.1562263374,0.0547746461,0.0268086426,0.210246612,26.4558313192,46.2467274157,0.0060500161,0.028911351127391516
OC(=O)C1=CC(I)=C(F)C=C1Cl,-989.8250546732,6.0414906466,3080.8241454526,1469.0343154458,0.0986514793,1.7677727172,0.1612183122,0.098486623,-0.2597049352,-0.0627316891,300.4554,1387.8648519412,0.1863870026,-0.522833137,0.0278325657,-0.2925788472,1.9985522309,-0.5324547528,89.4995061322,79.8297017229,0.0281543776,-0.3255547727,1.9985561155,0.6424471409,-0.1428082716,0.4751015052,0.0058613703,0.2312646909,26.8341506085,46.0171858687,0.0061400763,1.7609846043512056
OC(=O)C1=CC(I)=C(I)C(I)=C1,-452.7709176215,1.8276196084,3243.0336263089,1900.338001946,0.0961539927,1.9751290821,0.1728353884,0.0873149393,-0.2601503276,-0.0855204491,499.813,1900.5197545873,0.2271267837,-0.3373711096,0.02885012,-0.2672287247,1.9985000014,-0.3524412648,79.9883980177,54.601893615,0.0307501229,-0.2432888674,1.99848,0.6626811869,-0.1713734664,0.2035062063,0.00878,0.2245511027,34.0899430734,40.4408387652,0.0055100056,2.319834971753865
OC(=O)C1=CC(I)=C(I)C=C1,-441.9754759774,4.3947923092,2977.0038391808,1640.1834729828,0.1053324408,2.0376182229,0.1630240863,0.0978431073,-0.2608671935,-0.065180979,373.9164,1563.3867709478,0.2045832208,-0.3198625439,0.0303062091,-0.2429480874,1.9984651024,-0.3677834363,79.3836623908,57.0183399451,0.0304811301,-0.2560267277,1.9984451024,0.6602603134,-0.1679182587,0.1651776737,0.0139350346,0.2094421127,30.9026955984,42.5649094835,0.0055500109,0.32781091158079523
OC(=O)C1=CC(I)=C(O)C(I)=C1,-517.1461160191,2.8533854733,2723.0690891256,1253.1507407351,0.1109184114,2.5440016507,0.1561526024,0.0966121677,-0.2527647701,-0.0595404347,389.9158,1855.5478351064,0.2339446254,-0.4257558728,0.0300850004,-0.293441592,1.9987070871,-0.4928639951,71.6432924235,78.0016353903,0.0273402039,-0.2911240566,1.9986100025,0.6474695692,-0.2006309076,0.0590991856,0.0122406627,0.2092143121,27.1337397052,46.050862247,0.0055637648,1.9516727128218756
OC(=O)C1=CC(I)=CC(=C1)C(F)(F)F,-767.9747287147,8.5188463712,3703.4890733152,1480.1604750558,0.122822645,1.9883637299,0.1664208599,0.0981879522,-0.2646088121,-0.0682329077,316.0181,1370.3842043993,0.4070508834,-0.4461321305,0.0271840157,-0.2202384356,1.9986246985,-0.4330437013,109.536051113,63.2573237989,0.0285117378,-0.2327224266,1.9986600006,0.6257270938,-0.2158234342,0.5790039263,0.0027148403,0.1939465726,30.2520951522,44.1504573941,0.0054653075,2.247548776569074
OC(=O)C1=CC(I)=CC(=C1)N(=O)=O,-635.520033341,16.0366889118,3275.2559850804,1522.7078108605,0.119743216,4.6207470554,0.1860900118,0.0828640677,-0.2689540796,-0.1032259441,293.0174,1330.879928414,0.3551148028,-0.4646155571,0.0272525775,-0.2241389502,1.9986199995,-0.4504833805,114.3047901843,62.5344570082,0.0287347105,-0.2390408204,1.99867,0.6256012561,-0.193718816,0.6672897733,0.0025771543,0.2157805474,30.4275523822,43.6556831908,0.0055432143,3.5945952289777177
OC(=O)C1=CC(I)=CC(Cl)=C1F,-989.8254884477,7.440403278,3115.7098491373,1307.997250209,0.0988267236,1.9636059331,0.1641697392,0.0948625787,-0.2590323179,-0.0693071605,300.4554,1562.7065057928,0.3460609294,-0.4266267329,0.0276301957,-0.2160192463,1.998614452,-0.4264636075,103.4306132754,71.2720516421,0.0281060692,-0.2458686301,1.9986403401,0.6244362567,-0.1965167483,0.4793179628,0.0035313451,0.1995934534,30.6991395514,44.2065665925,0.0055410204,2.0681189465642262
OC(=O)C1=CC(I)=CC(F)=C1F,-629.5095979004,7.8070724553,2723.0012469803,1065.088116539,0.0998232892,1.8493528458,0.1619045827,0.0956036958,-0.2575082785,-0.0663008869,284.0008,1319.3264437868,0.3844859853,-0.4283690774,0.027445262,-0.2184320144,1.9986339722,-0.4282474166,105.5143050343,71.7143855286,0.0277798527,-0.2449046842,1.9986600012,0.626804692,-0.1921792476,0.4836861342,0.0034801028,0.195504243,30.5354779716,44.235573489,0.0055253891,-0.027814954462053176
OC(=O)C1=CC(I)=CC(I)=C1,-441.9781862452,3.3872860329,2510.2196168215,1443.9166714732,0.105416999,1.6841077417,0.1626753551,0.096365443,-0.2590407981,-0.0663099121,373.9164,1444.0132667256,0.4701559222,-0.3729043821,0.0297701657,-0.2476780622,1.99873,-0.419617696,104.5595734485,63.5659880964,0.0282802638,-0.227468299,1.9986500034,0.6260232676,-0.2384236574,0.1040978948,0.0152301589,0.1889713804,30.5333896176,44.1664128849,0.0054400068,2.172244279531994
OC(=O)C1=CC(I)=CC(I)=C1O,-517.1541014552,3.8656925007,2721.9677688995,1336.5365190816,0.1111449069,3.2070915042,0.1555755001,0.0862888195,-0.2418643196,-0.0692866806,389.9158,1721.4675096764,0.1785541785,-0.4095181753,0.0282597601,-0.1904991136,1.9986199202,-0.4339737628,84.2597643038,78.7700827589,0.0279199846,-0.2620630336,1.9986299181,0.6268061944,-0.2219274671,0.3361006149,0.0043401582,0.179612048,30.5629454807,44.8315647857,0.0054800512,2.890144690787991
OC(=O)C1=CC(I)=CC(O)=C1,-506.3417073537,5.4178545512,2511.8363922064,1376.8291841201,0.1199253821,2.9505684096,0.1527482693,0.0946822426,-0.2474305119,-0.0580660267,264.0192,1173.3418554037,0.5697290921,-0.4328071201,0.028502138,-0.228236176,1.9986800029,-0.4279895306,103.4396334507,64.3784431702,0.0278401485,-0.2177476507,1.9986664878,0.6269347486,-0.2436246969,0.2785927687,0.0049681045,0.1634724264,29.8292884265,44.7542417301,0.0053235282,1.3221222014544196
OC(=O)C1=CC(I)=CC2=C1C=CC=C2,-584.6454492772,5.5458797075,3437.0895671275,1506.0550688897,0.1643307577,2.3732636733,0.1558185722,0.0826127497,-0.2384313218,-0.0732058225,298.0796,1726.0062525774,0.393161269,-0.416634566,0.0282548736,-0.1930193149,1.9986200159,-0.4337878235,94.9375732616,68.7298412185,0.028134838,-0.2397263262,1.9986265255,0.6248706022,-0.2678634606,0.2506504205,0.0049710874,0.169896767,29.817405748,44.71518962,0.0053800318,1.6846343719572388
OC(=O)C1=CC(I)=CC=C1Br,-3001.7829293472,5.8320549705,3312.9931995722,1471.1917899673,0.1057923578,2.2246865626,0.1589729444,0.0955084235,-0.2544813679,-0.0634645209,326.9159,1405.3658247285,0.4238292059,-0.4087774056,0.0278981133,-0.204211679,1.998615655,-0.416624506,106.1890390756,65.501699064,0.0281292907,-0.239264897,1.9986298754,0.6242929875,-0.2379976959,0.402935564,0.004464092,0.1847620243,29.7007442964,44.6675425146,0.0054703737,1.8522922524213017
OC(=O)C1=CC(I)=CC=C1Cl,-890.6540965427,7.2900990033,2782.6137204707,1609.4687157965,0.1059622892,2.2485991636,0.1601893821,0.095956346,-0.2561457281,-0.0642330362,282.4649,1273.678812455,0.4050025243,-0.413650285,0.0277577561,-0.2082486631,1.9986059565,-0.4189139606,104.6848801646,66.4861140971,0.0280860099,-0.2412614226,1.99863,0.6260989501,-0.2316787504,0.4487835872,0.0040906419,0.1838450385,29.6114034646,44.6805350656,0.0054701331,-0.5148785338459736
OC(=O)C1=CC(I)=CC=C1F,-530.3452197136,8.1132822078,2430.1740410986,1231.4637287421,0.1071564993,2.4856545902,0.1587647617,0.0963380932,-0.2551028549,-0.0624266685,266.0103,1381.5462441458,0.3088690575,-0.4197620688,0.0272511548,-0.2090675495,1.9986100029,-0.4251683116,96.5154254292,71.5806309487,0.0276926777,-0.2540574507,1.9986345331,0.6263355053,-0.2131068217,0.4907132827,0.0031418406,0.1751951397,29.6195029062,44.8575244321,0.0054516347,3.436058347904292
OC(=O)C1=CC(I)=CC=C1O,-506.3441277216,8.6123964029,2452.1529772967,1366.1212969545,0.1198446615,3.6748721905,0.1524601301,0.0896460381,-0.2421061681,-0.062814092,264.0192,1438.2512838812,0.1894418613,-0.4088071742,0.0282432474,-0.1836564521,1.9986173627,-0.4346213059,84.5921433298,77.8781088383,0.0279079851,-0.264070916,1.9986273627,0.6252045696,-0.2172895444,0.3739938595,0.0038823076,0.1684608634,29.6678022336,45.1678072367,0.0054199295,1.0435072855291496
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OC(=O)\C=C\C1=CC=CC(I)=C1,-508.480261701,10.7388767602,3940.6376117967,1669.7239172258,0.1504473315,3.1580024139,0.1628997188,0.0873291752,-0.2502288941,-0.0755705436,274.0576,1221.8649459939,0.4895856672,-0.403111974,0.0280616168,-0.1849991886,1.9986304816,-0.4124083543,99.2629917934,64.4934562304,0.0277747269,-0.2296857616,1.9986409632,0.6258076283,-0.2640613206,0.4153989443,0.0034905328,0.1559354894,29.2743431085,44.9709933619,0.0052993235,1.9585271875472898
OC(C(O)=O)C1=C(I)C=CC=C1,-545.5839001488,5.4935003039,2380.4151993489,1104.1370277103,0.1497324987,2.6470568239,0.1456690934,0.1077306663,-0.2533997596,-0.0379384271,278.046,1657.7202776068,0.4601266632,-0.3461986285,0.0292130074,-0.2453147273,1.9986647389,-0.4328874099,89.3917090819,63.9324120619,0.0265324835,-0.2087615802,1.9985641879,0.6869783005,-0.2462717627,0.0066478243,0.0238397694,0.1579393028,25.9198314565,45.8937452702,0.0051681098,1.8979434984392398
OC(C1=CC=C(I)C(F)=C1)(C(F)(F)F)C(F)(F)F,-1129.9358132253,5.4347455915,5083.4333901728,1530.5557236589,0.1413354227,2.031002314,0.1491355092,0.1099422424,-0.2590777515,-0.0391932668,388.0233,1754.9994036678,0.3137397715,-0.4224387299,0.0309424099,-0.350207022,1.99867,-0.5123498858,91.1474324214,75.9333287852,0.0272937076,-0.3118874978,1.99857,0.6418517089,-0.1683108219,0.0325258161,0.0265187734,0.208253837,26.6527762697,46.3522648151,0.0060504638,1.0316550249631342
OC(C1=CC=CC=C1)C1=CC(I)=CC=C1,-587.9508284116,7.784548439,4271.733689207,1960.9022370929,0.2181344934,3.604227669,0.1401125243,0.1073974864,-0.2475100107,-0.0327150379,310.1338,1865.7728873612,0.551313792,-0.3232589174,0.0309644389,-0.2548127122,1.9987590796,-0.4073943949,91.3158890949,65.0820349141,0.0274298623,-0.217221134,1.99865,0.6275008495,-0.2896027661,-0.0647597967,0.0255196965,0.1323122525,29.305011456,45.3774974583,0.0051875153,2.0566387287334993
OC(C1=CC=CC=C1)C1=CC=C(I)C=C1,-587.9503566726,8.2247413375,4650.2393244972,2136.7986588704,0.2181370865,1.8041539244,0.1376570602,0.1056553763,-0.2433124365,-0.0320016839,310.1338,1653.7704390197,0.478774619,-0.3074137903,0.0308223236,-0.2585885702,1.99876,-0.3995054611,90.7689480681,67.2489273226,0.0269672436,-0.2327238383,1.9986468109,0.6252428058,-0.2829548769,-0.1010952776,0.0250308655,0.1358856086,29.3199869146,45.5778723481,0.0052436218,-0.569284407477197
OC(C1=CC=CC=C1)C1=CC=CC=C1I,-587.949843556,4.929928602,3585.0585808648,1865.5441042955,0.2181976962,2.1974424613,0.141992438,0.1072748924,-0.2492673304,-0.0347175456,310.1338,1935.3600742907,0.4446620075,-0.3367053692,0.0291522824,-0.2415681827,1.9986760679,-0.4303846177,85.3982457296,64.9521786317,0.0261101916,-0.2082325757,1.9985674105,0.6863667883,-0.2619020633,-0.0402293347,0.023813603,0.1457151872,24.5101977479,46.4456870346,0.0050006284,1.0135331486475416
OC1=C(Br)C(I)=CC=C1,-2888.5329567813,9.5202746311,2037.072630033,1225.23889948,0.0933869339,1.3953022061,0.1471324122,0.0965711537,-0.243703566,-0.0505612585,298.9055,1074.9109752609,0.4215898477,-0.3656216609,0.0316319826,-0.309210702,1.9986013217,-0.4332149667,80.3099990965,61.5597403824,0.0294142268,-0.2431535529,1.9984906609,0.6572575016,-0.1742416165,-0.162059986,0.0141254613,0.2014018855,29.4271410325,43.9182146524,0.0054593391,0.6523460895992588
OC1=C(Br)C=C(I)C=C1,-2888.535095,6.9164,2572.6007,1117.122,0.09349,0.9416,0.13963,0.09793,-0.23756,-0.0417,298.9055,1149.979,0.302752,-0.320008,0.03094,-0.23956,1.99876,-0.418078,84.204,77.7552,0.02714,-0.25493,1.99863,0.6271239773,-0.233727,-0.086521,0.0207,0.159802,29.9041,45.2581,0.00542,2.9274194554337862
OC1=C(Br)C=C(I)C=C1Br,-5459.146747,4.5914,4024.5295,1696.288,0.084916,2.0097,0.14802,0.09482,-0.24284,-0.0532,377.8016,1657.736,0.320658,-0.335633,0.03054,-0.22519,1.99876,-0.420853,90.3849,77.7396,0.02761,-0.2477,1.99863,0.6246066709,-0.214464,0.005296,0.01811,0.184951,31.1646,44.5814,0.00551,2.2692167306198456
OC1=C(Br)C=CC(I)=C1,-2888.5351538429,9.9652320224,2767.5075045902,1635.9314518583,0.093450308,1.8402513527,0.1398112309,0.1029668504,-0.2427780813,-0.0368443805,298.9055,1316.3201417231,0.6016804039,-0.32211867,0.0315403559,-0.2724700507,1.99879,-0.408960718,104.941851017,65.1304774295,0.0274079101,-0.2194256971,1.99866,0.6261765772,-0.2526891729,-0.1824605628,0.0215530961,0.1621693142,29.7706462676,44.9634903937,0.0053663313,1.73795666565134
OC1=C(Br)C=CC(I)=C1F,-2987.7018711001,8.7041969488,2972.9399941051,1391.8205397529,0.0861784811,2.0247720327,0.144297398,0.1021549145,-0.2464523126,-0.0421424835,316.896,1629.571496775,0.3726678778,-0.4417231032,0.0316891624,-0.3550003686,1.998707917,-0.5286967299,90.1127430638,79.4485342411,0.0274029133,-0.3096431209,1.998597917,0.6428211045,-0.1593465052,-0.122827999,0.0202681245,0.212358752,26.6799966801,46.3211530637,0.0060160415,1.4866307642346421
OC1=C(C(I)=CC=C1)N(=O)=O,-522.2612598323,9.7673055533,1984.0330269607,1858.2597558147,0.1070601069,4.3660634141,0.1777522947,0.0743014622,-0.2520537569,-0.1034508326,265.007,1336.5651890199,0.5933445627,-0.4443174817,0.0275933283,-0.2354072811,1.9985999496,-0.4276352926,120.7750774623,65.9799719562,0.0275115381,-0.2167419462,1.9986298739,0.663003727,-0.1258642247,0.4701381476,0.0042443368,0.2463913095,30.3993964222,42.338976436,0.0053708321,1.0153517805558852
OC1=C(C=C(I)C=C1)C1=CC=CC=C1,-548.7089038374,10.1450352549,3867.0225347707,1985.8032970765,0.1882778914,3.4591740705,0.1325218027,0.0963192812,-0.2288410839,-0.0362025215,296.107,1728.3413124265,0.30223283,-0.3175618633,0.0316398535,-0.2389731706,1.99875,-0.4229145134,79.0279692988,77.8136489282,0.0270782112,-0.2528751314,1.99862,0.6259504494,-0.2687209502,-0.1628758721,0.0214920819,0.1342530119,29.060433402,45.8505621775,0.0052708211,2.881363550687823
OC1=C(C=C(I)C=C1)N(=O)=O,-522.2724359659,10.9852083221,2384.3774998333,1368.2989450693,0.1073859995,3.2969831871,0.1766649797,0.0721750193,-0.248839999,-0.1044899604,265.007,1239.0709090271,0.139321134,-0.4225009846,0.0280100004,-0.2021299657,1.99862,-0.4419999988,90.8179001902,76.6896999754,0.02782,-0.266799995,1.99864,0.6258653208,-0.1949990177,0.4430839731,0.0036700004,0.1880589875,29.8660995561,44.7501003656,0.00552,4.307518152767456
OC1=C(C=O)C(I)=CC=C1,-431.1554139856,6.7053970221,1837.5677806602,1113.5282789292,0.1135219998,2.9501033903,0.1634599951,0.0831400053,-0.2466000004,-0.0803199897,248.0198,1243.6799296734,0.7674919347,-0.4633060188,0.026549999,-0.2047800298,1.99863,-0.4413619945,110.2168099223,57.3075034856,0.0268099998,-0.1694400033,1.99865,0.6587476437,-0.2249859818,0.3190889401,0.0051899996,0.1867189951,26.2020009974,46.0065989447,0.0050300001,1.6426560136453037
OC1=C(C=O)C=C(Cl)C=C1I,-890.6417398409,4.886184573,2714.300367893,1242.8580713286,0.1052279981,2.9233274321,0.1648799752,0.0805300733,-0.2454100485,-0.0843499018,282.4649,1439.092392758,0.2335163432,-0.4723743474,0.0279899798,-0.2655005568,1.9986299999,-0.4821701217,82.4659983893,76.9015057545,0.027409995,-0.2942301211,1.99863,0.6455318552,-0.169919495,0.3436820608,0.0053500011,0.2112611384,26.0835801884,46.4051135974,0.0057799953,2.7748798939533446
OC1=C(C=O)C=C(I)C=C1I,-441.9596939019,6.6242749906,2300.0818408663,1421.7539570523,0.1046600004,3.1367138732,0.1639049815,0.0795450414,-0.243450023,-0.0843599401,373.9164,1344.9025834436,0.1545355318,-0.4051650783,0.0283799939,-0.1971603525,1.9986199999,-0.4283559272,86.1839963404,77.7822794678,0.0280099987,-0.2655999323,1.9986299999,0.6263373062,-0.217577117,0.3474555093,0.004310009,0.1844029669,30.44289937,44.706900604,0.0054999998,1.8195485117509134
OC1=C(C=O)C=C(OC(F)(F)F)C=C1I,-843.1162738742,4.5934822691,4128.7233109539,1595.5797205042,0.1270015081,3.2761904403,0.1675349838,0.0827250627,-0.2502600465,-0.0848099211,332.0175,1852.902396167,0.2247104633,-0.4954857693,0.0278750627,-0.2654552234,1.9986399998,-0.5030986159,84.1968994292,77.164653075,0.0274699961,-0.2971248625,1.9986399999,0.6473024157,-0.1650212817,0.3985581682,0.0048100065,0.2130158011,26.1501930304,46.3405056635,0.0057999962,0.5919025380829416
OC1=C(C=O)C=CC(I)=C1,-431.1585527881,4.166985412,2187.273220426,1228.7433004091,0.113636998,3.3895182802,0.1636199377,0.0869100703,-0.2505300079,-0.0767098674,248.0198,1213.1897899616,0.8110340622,-0.4430158821,0.0276399853,-0.2985190878,1.9987399989,-0.4053450198,122.8162263735,52.665638912,0.027530006,-0.1903300769,1.9986999998,0.6286972578,-0.2857538347,0.1822820736,0.0055999941,0.1779909692,29.1011002645,44.1503034444,0.00534,2.468481757147976
OC1=C(C=O)C=CC=C1I,-431.1590808224,6.3527251016,1880.9445524783,1206.3732665656,0.1137029952,5.044892625,0.161004977,0.083685091,-0.244690068,-0.077319886,248.0198,934.9375955469,0.2020134669,-0.464104464,0.0276199778,-0.2549708086,1.9986199999,-0.4821241459,75.2788504089,78.405993073,0.0269499946,-0.3039101126,1.99862,0.6474197962,-0.1912575436,0.3658492243,0.0046400094,0.1825581819,25.0864748562,47.0836159026,0.0056899943,1.948093880264968
OC1=C(Cl)C(I)=CC=C1,-777.4028850796,10.2096836616,1757.9882738615,1418.4219005681,0.0936429778,1.7232561119,0.1452513283,0.0991143627,-0.244365691,-0.0461369656,254.4545,1515.6649340384,0.4305075377,-0.3205952574,0.0319344752,-0.3144400282,1.9986422099,-0.3999772989,82.7249225993,64.8276173524,0.0289324316,-0.2456434291,1.998521105,0.6549708084,-0.1690027143,-0.194688739,0.0153546415,0.1976966104,28.4681111746,44.7400548741,0.005388895,0.6504135473622146
OC1=C(Cl)C=C(Br)C(I)=C1,-3348.0150066232,9.3480188409,3204.6766669452,1389.2883318174,0.0850037529,2.4104757968,0.1476158068,0.095935051,-0.2435508578,-0.0516807559,333.3506,1335.9493557446,0.4011448739,-0.3443277953,0.0317419796,-0.2751467302,1.99857,-0.4284416059,84.9008062597,61.7200655063,0.0294119796,-0.2479627594,1.9984877864,0.6571214706,-0.158944126,-0.1299207363,0.0148242712,0.2188259731,29.7338245368,43.8083125387,0.0055855729,1.7152450210494754
OC1=C(Cl)C=C(Br)C=C1I,-3348.0172514094,6.6055795069,3427.5078208989,1516.0504629916,0.0851655258,1.6852171559,0.1470927427,0.0967435923,-0.243836335,-0.0503491504,333.3506,1539.6612108816,0.3196745499,-0.3845274497,0.03117698,-0.2978464442,1.9987614825,-0.481073435,81.0164669877,78.4794244048,0.0271203225,-0.2798669559,1.9986214825,0.6506015971,-0.1761067814,-0.1127361215,0.0155354424,0.2124121657,27.3436711489,45.8954329527,0.005685525,1.17663968095765
OC1=C(Cl)C=C(I)C=C1,-777.4048154976,8.1517599214,2104.375842554,1009.232706792,0.0937708087,1.6793604382,0.138164376,0.0994690492,-0.2376334252,-0.0386953268,254.4545,1172.8810648473,0.3114468156,-0.3112959735,0.031290252,-0.2489375591,1.99877,-0.4142908507,85.2310042586,78.0346362925,0.02707,-0.2542357047,1.9986374685,0.6263771475,-0.2315690194,-0.1226419008,0.021835063,0.1582680558,29.7351380682,45.3087231121,0.005404937,0.4494680258226553
OC1=C(Cl)C=C(I)C=C1Cl,-1236.887253,5.9657,2743.8522,1404.8285,0.085456,1.9227,0.14561,0.09785,-0.24346,-0.04776,288.8996,1489.4565,0.329884,-0.321863,0.03099,-0.24105,1.99877,-0.415267,93.163,78.1527,0.02747,-0.24686,1.99864,0.6244493392,-0.206859,-0.05038,0.02029,0.184115,30.8956,44.6264,0.0055,2.0647935461306424
OC1=C(Cl)C=C(I)C=C1I,-788.2060800626,4.3335366971,2301.2276205256,1452.3871623321,0.0848968886,1.6940294404,0.1518894234,0.09091343,-0.2428028534,-0.0609759935,380.3511,1898.4182989951,0.3247993218,-0.3445351387,0.0297950814,-0.2021807558,1.9987265081,-0.4146688697,89.5350923107,77.9986937471,0.0276122215,-0.2473280977,1.99863,0.627308778,-0.2227186176,0.1036059104,0.0143633485,0.1821251238,31.0155081435,44.6382205863,0.00549,2.6136789862661587
OC1=C(Cl)C=CC(I)=C1,-777.405235915,9.2595690234,2179.6562145203,1264.7514322409,0.0936489706,1.7697502515,0.1399590194,0.1033196224,-0.2432786417,-0.036639397,254.4545,1144.6176798831,0.5855344867,-0.3214252363,0.03153043,-0.2724596637,1.99879,-0.4098882266,103.3745404107,66.3183237269,0.0273840273,-0.2211460251,1.99866,0.6270002241,-0.2473284359,-0.1814380391,0.0217002412,0.1607778757,29.6606913514,44.9923373372,0.0053557315,1.609663898350869
OC1=C(F)C(I)=CC(Br)=C1,-2987.7017795594,9.9748363414,2996.8427614295,1864.8878466872,0.0860667191,1.4837573176,0.1485499911,0.0998445832,-0.2483945743,-0.0487054079,316.896,1506.4707818711,0.4227157887,-0.447910122,0.0326291011,-0.395997514,1.9987509967,-0.5275764723,93.2249348591,78.7838699818,0.0277080718,-0.2973436933,1.9986009967,0.6442726144,-0.1485418606,-0.2546878068,0.0136299021,0.2197461209,27.1909286825,45.962588137,0.0060209967,2.4583459055278873
OC1=C(F)C=C(I)C=C1,-417.0896939842,9.1036088898,1778.7286409119,1323.5998324558,0.094670943,1.5862176879,0.1350114061,0.099849233,-0.2348606391,-0.035162173,237.9999,1170.6969344183,0.350949146,-0.3086108671,0.0315613274,-0.2512567749,1.9987887414,-0.4171158819,85.9675882107,78.9691418715,0.0267137758,-0.2534905014,1.9986587414,0.624469141,-0.2288493571,-0.1640459856,0.0224473451,0.1526297659,29.5553789537,45.3626948897,0.0053874828,0.2325109110381427
OC1=C(F)C=C(I)C=C1F,-516.256202,8.0546,2032.6115,1080.063,0.087403,1.8067,0.13984,0.09904,-0.23888,-0.0408,255.9904,990.058,0.398032,-0.315783,0.03147,-0.2466,1.99881,-0.419452,98.219,79.3481,0.02678,-0.24562,1.99868,0.6247640025,-0.197121,-0.127457,0.02194,0.175688,30.48,44.7324,0.00549,1.9767130159883153
OC1=C(F)C=C(I)C=C1I,-427.8916094834,5.6177588558,1870.4332793351,1721.3216516086,0.085708085,1.8392592266,0.1490626718,0.0916734096,-0.2407360814,-0.0573892622,363.8965,1584.7780367737,0.3624517046,-0.3428329457,0.0297734935,-0.2015457436,1.9987482625,-0.4177131508,92.1212285638,78.6558915896,0.0272286877,-0.2462921995,1.99865,0.6280816357,-0.2196756378,0.0783442141,0.0152009975,0.1776269706,30.8613900025,44.6577465869,0.0054708688,1.015366627553996
OC1=C(F)C=CC(I)=C1,-417.0900006894,9.6921731358,1774.0408859441,1260.8586278518,0.0945666357,2.1004749648,0.1374283351,0.1023361876,-0.2397645227,-0.0350921475,237.9999,1352.5703022814,0.5068833655,-0.3213855504,0.0314446546,-0.2742694441,1.9988,-0.4152088722,95.3500561813,71.7705109899,0.0269771617,-0.2322375498,1.9986690634,0.6264357074,-0.2351674762,-0.1982482538,0.0214856481,0.1507779793,29.5747762474,45.1931808779,0.0053281268,0.3960914624119133
OC1=C(F)C=CC=C1I,-417.0907235353,9.0396886475,1555.2168650625,1112.5394259921,0.0946352551,2.658307186,0.1383026102,0.1038164333,-0.2421190435,-0.0344861768,237.9999,852.7963563188,0.3102922271,-0.3727503654,0.0318823186,-0.315067836,1.9987707536,-0.4873460136,78.1066380519,80.5167997407,0.0263313622,-0.2917747583,1.99864,0.6468228136,-0.1862489437,-0.1862828029,0.020655274,0.1781017474,25.4811799607,46.9355227636,0.0056666376,-0.07201703285066396
OC1=C(I)C(=CC=C1)N(=O)=O,-522.2571702788,12.3116397409,1978.0687327676,1244.6943329413,0.1073409755,4.8476641583,0.1713027996,0.080413381,-0.2517161806,-0.0908894186,265.007,1270.0758901089,0.2090362711,-0.4863791562,0.0272095913,-0.29970653,1.9985166803,-0.4996445188,76.6504338405,85.401362359,0.0266891417,-0.3115935095,1.9985466803,0.6872810788,-0.0970241944,0.4447262967,0.0053614713,0.2639551958,23.2771979723,47.1710062341,0.005749673,-0.21876617915887042
OC1=C(I)C(Br)=CC=C1,-2888.5319467947,8.9094696965,2118.1808557985,1144.7156152775,0.0933153061,2.246298829,0.1469749257,0.0968571206,-0.2438320463,-0.0501178052,298.9055,1368.0307023366,0.0625815732,-0.3969793806,0.0306893851,-0.3329179513,1.9985338777,-0.5038111793,46.3431673817,76.2922306025,0.0278997917,-0.3300602979,1.9984369388,0.6817951413,-0.1477554254,-0.0897494499,0.0163801817,0.2243487518,23.4065055724,47.1452625211,0.0055626512,-0.45911237484856643
OC1=C(I)C(Cl)=CC(Cl)=C1,-1236.8869481759,6.8756533617,2640.0637165453,1144.6600224567,0.0850772258,2.4790646178,0.1486747085,0.1002179016,-0.2488926101,-0.0484568069,288.8996,1405.7265597057,0.024237855,-0.3557606092,0.031003373,-0.3184686541,1.9985543963,-0.4704185192,52.5069923113,80.0922139031,0.0280674282,-0.3355229316,1.99846,0.679067786,-0.117110784,-0.0260557454,0.0195343581,0.2410883702,23.5072109066,47.2701296146,0.0056656957,-0.3576683193866006
OC1=C(I)C(Cl)=CC=C1,-777.4032111265,8.9368693924,1726.1742615478,1317.9779349747,0.0935139665,2.2532564967,0.1453474817,0.0988647913,-0.244212273,-0.0464826904,254.4545,1121.2963294542,0.0710434663,-0.3576618688,0.0310393481,-0.3378471282,1.9985741938,-0.4736407515,44.6278631148,79.529588958,0.0275170882,-0.3331176189,1.99846,0.6791399013,-0.1423690076,-0.119279465,0.0174409256,0.2221629691,22.6183362349,47.8998861383,0.0054912864,0.7598129396493103
OC1=C(I)C(F)=CC=C1,-417.0922741356,8.6650567185,1458.9991645507,1128.0138352939,0.0949277721,1.9777105378,0.1408591262,0.1020622458,-0.242921372,-0.0387968804,237.9999,988.5406068476,0.0441707252,-0.4842986328,0.0310681772,-0.4015383948,1.9986772728,-0.6086645376,48.446786982,94.0624593266,0.0257309052,-0.3905405738,1.99855,0.6678729039,-0.1437159182,-0.1562336976,0.0197876989,0.2095925969,21.1220707206,49.4611083789,0.0061381798,-0.713444886557844
OC1=C(I)C(O)=C(I)C=C1I,-414.6894371078,0.7565155532,1934.8728288962,1997.8033279587,0.0898480599,2.8283681888,0.154224433,0.0810957769,-0.2353202098,-0.0731286561,487.802,1580.2355520796,0.0889961921,-0.5312827963,0.0279310748,-0.4000247029,1.9986748358,-0.5806800256,36.2914602747,92.1389957713,0.0256291943,-0.3568768893,1.99859,0.6750843008,-0.2057784447,0.0219295882,0.0094581788,0.2352916888,22.6759811786,48.7710430725,0.0055977911,-0.9487374877692369
OC1=C(I)C2=CC=C(Br)C=C2C=C1,-3042.008423,7.4361,4842.4264,1348.057,0.143344,1.2109,0.140695,0.086175,-0.22687,-0.05452,348.9653,1610.18,0.124882,-0.427075,0.0301,-0.27359,1.99875,-0.568004,35.1009,83.1274,0.02499,-0.29142,1.9986,0.6831340466,-0.226359,-0.232536,0.01775,0.191603,20.3746,49.7711,0.00529,1.1074388229113041
OC1=C(I)C2=CC=CC=C2C=C1,-471.393299785,7.1290754587,2413.9547447161,1718.1434308762,0.1519660661,2.2453898152,0.135136138,0.0882576065,-0.2233937444,-0.0468785315,270.0692,1458.8147192752,0.1432985909,-0.4632565796,0.028839833,-0.2653245519,1.9986981022,-0.5629376281,40.0863206241,83.2839793294,0.0247765349,-0.2860725007,1.99859,0.6796296514,-0.2269284268,-0.0904088524,0.0141355705,0.1738670309,20.4461903454,49.6458491139,0.0052932675,-0.8907571458442394
OC1=C(I)C=C(Br)C(=C1)C(F)(F)F,-3225.3296919969,5.4734828609,3925.3926168871,1593.4227485328,0.1018992312,3.6613590299,0.1464509258,0.099773289,-0.2462242148,-0.0466776368,366.9038,1528.7267930714,0.3156094097,-0.3671832706,0.0314489309,-0.31207,1.9987449258,-0.4759558537,80.0995119511,75.5200775972,0.0270734118,-0.2864220716,1.99861,0.6503128928,-0.1894792993,-0.1445805151,0.0179792839,0.217440487,25.9972075686,46.6142967789,0.0056568542,1.189089389700287
OC1=C(I)C=C(Br)C=C1,-2888.533968651,8.4466697468,2688.089535098,1179.9118844214,0.0935721933,2.6645921017,0.1401011485,0.0976284099,-0.2377295583,-0.0424727386,298.9055,1228.2535052023,0.2697626784,-0.3720160961,0.0312606109,-0.3103725548,1.99876,-0.4804638985,70.7551064496,79.6879377579,0.0266204072,-0.2917460192,1.99861,0.6489216081,-0.2071737673,-0.1818543816,0.0171938658,0.1881639981,25.6509998298,47.057197826,0.0055685088,1.0831471515175968
OC1=C(I)C=C(Br)C=C1F,-2987.7028542637,8.2509725956,3000.9228784822,1288.7904419197,0.0860180057,1.8590535698,0.1436397523,0.0979414511,-0.2415812034,-0.0456983013,316.896,1320.1327669219,0.3156598025,-0.3909244917,0.031655932,-0.3110644368,1.9987804011,-0.4917917597,85.6086316927,79.3763947635,0.0268643558,-0.2838863147,1.9986404011,0.648043222,-0.1631127197,-0.1564643526,0.0164014629,0.2075647737,26.7048286475,46.1661417521,0.0057787683,1.1840622327552126
OC1=C(I)C=C(Br)C=C1I,-2899.335048,2.288,3057.015,1624.118,0.084586,2.0621,0.15478,0.08868,-0.24346,-0.0661,424.8021,1582.474,0.333284,-0.411696,0.02987,-0.26524,1.99872,-0.47572,80.4869,77.6396,0.0273,-0.2741,1.99862,0.6485210824,-0.189335,0.075538,0.01067,0.208294,28.2885,45.3584,0.00569,1.8796536677011193
OC1=C(I)C=C(Br)C=C1N(=O)=O,-3092.8833018925,9.8703282092,3786.6517778558,1394.6779995145,0.0987059998,2.2428243767,0.1814399427,0.0711100696,-0.2525500123,-0.1103298731,343.9031,1694.7987778811,0.229906978,-0.4952320025,0.0284100005,-0.2547900974,1.9986400002,-0.5043200883,87.2260557007,73.0051139365,0.0280899947,-0.2911000853,1.99865,0.6478917982,-0.13843132,0.3912906696,0.0050200011,0.2384260716,27.0574851263,45.4731113535,0.005789997,1.8112957253215218
OC1=C(I)C=C(C#N)C(F)=C1,-509.2581606634,6.9923291991,2340.4917335772,1346.9864157055,0.0952768069,6.2246326101,0.1519330435,0.0997920405,-0.2517250839,-0.052141003,263.0097,1306.2472790309,0.0454857061,-0.3860342763,0.0316424322,-0.3297736202,1.9987218963,-0.4983456159,76.4966953016,84.6858796924,0.0273189798,-0.3177002323,1.99861,0.6488410962,-0.1417623001,-0.0475076971,0.0235137,0.2173314583,26.3342133647,46.47110457,0.0057488011,0.2622445944026073
OC1=C(I)C=C(C=C1)C1=CC=CC=C1,-548.7086771748,11.9374774144,4125.9748440321,1926.3384356987,0.1883526666,2.3729591597,0.1310410963,0.09507275,-0.2261138463,-0.0359683463,296.107,1836.6938881268,0.2669032508,-0.3827429359,0.0318999299,-0.3302544571,1.99875,-0.4930999353,63.7545364836,79.9376906581,0.0265823775,-0.2916597231,1.9986,0.6489309155,-0.239773942,-0.284401352,0.0175162002,0.1663394657,24.8615131962,47.6504780925,0.0054182517,2.509813404850771
OC1=C(I)C=C(C=C1)N(=O)=O,-522.2693525529,15.4677441882,2402.3690841376,1075.6701759126,0.1076216949,5.817073142,0.173595733,0.0831305327,-0.2567262656,-0.0904652003,265.007,1274.5151508702,0.1219506539,-0.490093588,0.0271376229,-0.2459190982,1.9986052914,-0.5053028029,73.0144188409,78.927922325,0.027316011,-0.3052593973,1.99862,0.6506305873,-0.1745209359,0.5218290021,0.0033663661,0.2163404752,25.5308183798,46.7164047936,0.0056018397,1.4884871127142483
OC1=C(I)C=C(C=C1C=O)N(=O)=O,-635.5049567896,6.9990097396,3087.1950811233,1001.0007137764,0.1189039989,2.5807819286,0.1782200457,0.0822400492,-0.2604600949,-0.0959799964,293.0174,1227.0299846403,0.1015534298,-0.5157891552,0.0271000015,-0.2744407421,1.9986100003,-0.509207135,85.1129515143,75.6349104286,0.0281199942,-0.3033101611,1.9986399998,0.6460038374,-0.1420946252,0.5524714227,0.0035500329,0.235115202,26.2329749782,45.9361170515,0.0058499939,1.4962560235191542
OC1=C(I)C=C(C=C1I)C#N,-420.887922,1.8082,2194.8714,1439.923,0.093539,4.7314,0.15933,0.09591,-0.25524,-0.06342,370.9158,1556.674,0.22348,-0.424989,0.03029,-0.27985,1.99871,-0.487453,85.4865,76.9755,0.02791,-0.28672,1.99862,0.6483637508,-0.16423,0.12342,0.01192,0.224778,28.0661,45.1666,0.00573,2.12472334178918
OC1=C(I)C=C(C=C1I)C(F)(F)F,-665.522,0.2474,3164.77185,1688.5705,0.101572,2.6837,0.15707,0.0967,-0.25377,-0.06037,413.9043,1612.68,0.2805275,-0.419733,0.030255,-0.289295,1.998725,-0.4922795,72.99445,77.96625,0.02739,-0.287925,1.99862,0.6497010699,-0.1975935,0.052875,0.01265,0.214809,27.0873,46.1084,0.00556,1.4182739701213727
OC1=C(I)C=C(C=C1I)N(=O)=O,-533.0690822225,15.3371933254,2637.2851585584,1618.7038657685,0.0984997775,4.951,0.17786,0.08244,-0.2603,-0.09542,390.9036,1218.3961687655,0.1881798004,-0.5014873554,0.02703,-0.2474748888,1.9986,-0.500933911,83.9640600712,76.6430111836,0.02801,-0.2859251112,1.99863,0.6478917558,-0.1576273776,0.6151991335,0.00282,0.2318226001,28.2645,44.9185022249,0.00575,2.0101308432783966
OC1=C(I)C=C(C=C1N(=O)=O)C#N,-614.434902928,11.0196143726,3011.1806624265,1505.7270027879,0.107715,2.9902160263,0.1887499653,0.0745000541,-0.2632500194,-0.1142499113,290.0168,1601.8386098553,0.1379179466,-0.5147359587,0.0283500021,-0.2712100293,1.9986300002,-0.5136310557,92.6516038833,72.0716115696,0.0285999968,-0.3004900663,1.99865,0.6482064398,-0.1181042028,0.5245595285,0.0038400041,0.2539390574,26.9225900222,45.202407757,0.005809998,3.558723526786795
OC1=C(I)C=C(C=O)C=C1I,-441.9508936186,2.8274724533,2223.5445192323,1730.3862294614,0.1044342585,3.172121284,0.1611642582,0.092227097,-0.2533913553,-0.0689371612,373.9164,1530.7095841429,0.2227594882,-0.4928815408,0.0267641101,-0.2895732961,1.9986151271,-0.4932455209,61.3787637222,77.6218448588,0.0271725846,-0.3010130885,1.99861,0.6514057163,-0.2304605185,0.2007488481,0.0053346186,0.2179979585,25.75342741,46.8781484471,0.0053643644,1.3274697217028746
OC1=C(I)C=C(Cl)C=C1,-777.405006,6.9935,2058.7908,1260.947,0.093689,1.3491,0.14198,0.09723,-0.23921,-0.04475,254.4545,1229.424,0.272238,-0.370766,0.03109,-0.32291,1.99876,-0.485549,62.5635,80.4267,0.02627,-0.30005,1.99862,0.6518250472,-0.222605,-0.208787,0.01702,0.192427,24.6381,47.7553,0.0054,0.4035013048869179
OC1=C(I)C=C(Cl)C=C1Cl,-1236.8881862679,6.8683165835,2710.967266369,1224.5876946472,0.0854138024,1.727711722,0.1464881775,0.0983145767,-0.2448027542,-0.0481736009,288.8996,1171.7943209797,0.3249300114,-0.3751690831,0.0314122998,-0.3005246078,1.99877,-0.4784330871,81.3348211859,78.7777157745,0.0270121919,-0.280221932,1.99863,0.6495722832,-0.1728713564,-0.1332676719,0.0165518568,0.2121396054,27.1695716856,45.9641611019,0.0056658205,0.7490735699148061
OC1=C(I)C=C(Cl)C=C1I,-788.20604,2.0626,2239.0292,1753.562,0.084763,2.0664,0.154375,0.090035,-0.24441,-0.06434,380.3511,1355.025,0.33768,-0.404942,0.0299,-0.3019,1.99874,-0.483451,66.091,79.4123,0.02673,-0.28954,1.99862,0.650566394,-0.223612,-0.028521,0.01202,0.215295,26.5142,46.6792,0.00541,2.4660043161487604
OC1=C(I)C=C(F)C(F)=C1I,-527.0566685278,2.7356689448,2010.9510483796,1418.1888233623,0.0787668456,2.2125395648,0.1539857002,0.0897325584,-0.2437182586,-0.0642531418,381.887,1312.8074311851,0.2587933824,-0.4078829298,0.0300784381,-0.2729727661,1.998739228,-0.4925408872,69.2874831345,86.8428294936,0.0264939138,-0.300913304,1.99863,0.6515951227,-0.1739968181,0.0738539332,0.0124451886,0.2141154653,27.4666934787,46.1112605468,0.0056361939,-0.48616500417507613
OC1=C(I)C=C(F)C=C1,-417.0908965131,9.4169992928,1628.9910587947,1239.8211294555,0.0947058219,2.1564400252,0.136227805,0.0989915153,-0.2352193203,-0.0372362896,237.9999,1289.9444932401,0.3273463136,-0.3603103371,0.0318007322,-0.3173822164,1.99878,-0.4801908751,72.1298056416,80.6802857989,0.0261556017,-0.2911779182,1.99863,0.6492484346,-0.2027943471,-0.2399699217,0.0186248153,0.1808416723,25.2943458047,47.1949774261,0.0055418322,-0.8931369579101299
OC1=C(I)C=C(F)C=C1F,-516.2600499929,9.4083718245,1897.5192953866,1230.4739107182,0.0871624661,1.8400243774,0.1395732337,0.0999539699,-0.2395272036,-0.0396192638,255.9904,929.0232237426,0.3633153964,-0.3767672548,0.0322572945,-0.320640994,1.99881,-0.490421804,87.9162986575,80.0432316925,0.0263645794,-0.2837873517,1.9986609321,0.6475117382,-0.1529317808,-0.2234126719,0.0185889962,0.201882151,26.2837595737,46.3372485558,0.0057729685,0.21697106037233205
OC1=C(I)C=C(I)C=C1,-328.7228266342,6.3242240391,1549.266830331,1147.6055439277,0.0932233344,2.5652680719,0.144894087,0.0922656087,-0.2371596957,-0.0526284783,345.906,1852.6831633292,0.2642921276,-0.4024679017,0.0297048114,-0.2908238364,1.9987142662,-0.4774993781,69.3757300303,79.5168576471,0.0267052203,-0.2918081701,1.99861,0.6494607836,-0.2170258223,-0.0196036026,0.0130123898,0.186511788,25.6472468681,47.0675815917,0.0055505452,-0.18261120550440202
OC1=C(I)C=C(I)C=C1I,-339.524002,0.863,1692.8472,1699.096,0.084243,2.0181,0.157725,0.084855,-0.24258,-0.07287,471.8026,1568.397,0.32876,-0.420399,0.02926,-0.29612,1.99872,-0.48281,63.2101,79.0656,0.02689,-0.28989,1.99861,0.6508810573,-0.238305,0.036751,0.01019,0.213777,26.6016,46.6971,0.0054,1.2876712216952715
OC1=C(I)C=CC(=C1)C(F)(F)F,-654.7199457169,5.6929297936,2968.898564055,1418.5859973989,0.110635542,1.7444371573,0.142048971,0.1053022631,-0.2473512341,-0.0367467079,288.0077,1231.184817979,0.3017369587,-0.3548535257,0.0314939515,-0.3078517274,1.9987430886,-0.4720486027,77.7715658801,75.8099411881,0.0265517486,-0.2902640442,1.99862,0.6483476129,-0.2015975873,-0.1391358142,0.0221397346,0.1883476369,25.2383821801,47.0024960536,0.00558352,1.3456672365440947
OC1=C(I)C=CC(=C1)N(=O)=O,-522.2667601787,13.8618367799,2534.0566536686,1184.7021930838,0.1074673558,4.7598364216,0.1757387756,0.0790953308,-0.2548341064,-0.0966434448,265.007,1271.34604204,0.3981267864,-0.4783260351,0.0276468896,-0.3200302989,1.9986458889,-0.4769653321,87.0459795725,68.7666826327,0.0267214457,-0.2848154013,1.9986341111,0.6487815484,-0.2200502256,0.3373608976,0.005320445,0.2203372156,24.2692745823,46.6547033557,0.0056010007,0.8597207353001873
OC1=C(I)C=CC(Br)=C1,-2888.5344237349,6.5992985122,2848.0691661819,1469.4347788422,0.0935183223,1.8686282537,0.139500861,0.1026043976,-0.2421052586,-0.0368964635,298.9055,1384.0783533533,0.2390040364,-0.3594295139,0.0314047562,-0.3055765358,1.99873,-0.4798592329,69.8284516179,81.0454031173,0.0263565042,-0.30581509,1.9986053438,0.6488957039,-0.2125980688,-0.1402536815,0.0218452715,0.1849729309,24.9560411176,47.5400461635,0.0055549713,-0.9260586420694239
OC1=C(I)C=CC(C=O)=C1,-431.1469998408,3.4134208918,2140.6723106787,1254.6105376665,0.1135110925,2.4307988674,0.1594479541,0.0879999269,-0.247447881,-0.0714480272,248.0198,1292.6095123519,0.3990990997,-0.5000928561,0.0255622728,-0.3258903131,1.99863,-0.4719103228,83.3201430799,70.5144772171,0.0265087212,-0.2784244443,1.9986375888,0.649495442,-0.2352198827,0.152424992,0.0055076164,0.194634704,24.5136905938,46.768304726,0.005568824,0.9921153192072067
OC1=C(I)C=CC(Cl)=C1,-777.405771,4.7349,2156.4339,1117.0,0.09373,2.1946,0.142365,0.101585,-0.24395,-0.04078,254.4545,1256.625,0.221348,-0.363082,0.03103,-0.31197,1.99873,-0.487176,59.5627,82.271,0.02606,-0.31571,1.9986,0.6521397105,-0.224256,-0.15035,0.02062,0.188602,24.0278,48.1735,0.0054,1.3288252011613526
OC1=C(I)C=CC(F)=C1,-417.093063,4.9865,1683.0977,1039.53,0.094752,1.5061,0.14026,0.1012,-0.24146,-0.03906,237.9999,1366.24,0.149084,-0.368317,0.03094,-0.31319,1.99873,-0.497539,50.8089,87.2357,0.02573,-0.32732,1.9986,0.6510383889,-0.211028,-0.155896,0.02091,0.179348,23.9012,48.3664,0.00537,-1.264541971193903
OC1=C(I)C=CC=C1,-317.9204106071,8.2299889303,1286.3438449396,999.3083436535,0.1021885625,1.8348471754,0.1366107627,0.1017387029,-0.2383494656,-0.0348720598,220.0094,966.39119471,0.2686117125,-0.359189474,0.0313592852,-0.3127784052,1.9987472322,-0.4809422336,58.551885449,80.8969712797,0.0259400889,-0.3027712603,1.99861,0.6493007183,-0.2382521588,-0.2113652113,0.0198963369,0.1595349262,23.9570327179,48.1476499788,0.0053358033,0.8121414893312883
OC1=C(I)C=CC=C1Br,-2888.5354504991,6.8718657531,2413.3094873621,1089.1905387149,0.0935740354,2.7456070956,0.1431179684,0.1013283597,-0.2444463281,-0.0417896087,298.9055,1055.7739059087,0.3139848282,-0.3740199312,0.0310634362,-0.292922849,1.9987419764,-0.4787514248,74.5591941306,79.4257860553,0.0266825658,-0.2862644393,1.9986109882,0.6493991722,-0.200750492,-0.1055649718,0.0190874894,0.1834780436,26.6182295858,46.4148696156,0.0055893654,1.2846044786411288
OC1=C(I)C=CC=C1Cl,-777.4054019663,7.2567349086,1907.0866413859,1363.6983050131,0.0937747738,2.702114339,0.142294957,0.1025584653,-0.2448534223,-0.0397364917,254.4545,1238.3985521295,0.306877038,-0.3664667342,0.0312761344,-0.3010978126,1.9987522099,-0.4770595237,73.3158638245,79.4852008598,0.0265739245,-0.2883016082,1.99862,0.6499153235,-0.1986036045,-0.1364388338,0.0198787424,0.1838076582,26.0687902118,46.6948993623,0.0055514929,1.5761917835697965
OC1=C(I)C=CC=C1I,-328.723389,3.7378,1341.066,1338.354,0.092921,2.7811,0.150285,0.094205,-0.24449,-0.05608,345.906,1232.694,0.322619,-0.402176,0.02966,-0.31021,1.99873,-0.48297,57.5979,79.3355,0.02631,-0.29655,1.99861,0.6497797357,-0.248677,-0.054904,0.01285,0.187912,25.3741,47.3792,0.00529,1.9924223462937523
OC1=C(I)C=CC=C1N(=O)=O,-522.2730689528,11.2259105212,2215.501566964,1194.0349136219,0.1074080001,3.9091071574,0.1787699776,0.0740700337,-0.2528400112,-0.1046999439,265.007,1316.5004199235,0.1998700299,-0.4851019767,0.0279200009,-0.2434800215,1.9986300001,-0.5006360356,80.7726357104,74.6932039424,0.0275699977,-0.3008400313,1.99864,0.6485210953,-0.1554061424,0.4528007746,0.0038900021,0.2102540333,25.9809932996,46.1647048244,0.0056999986,3.910146072679887
OC1=C(NCC(=O)N2CCN(CC2)C(=O)C=C)C=C(I)C(Cl)=C1,-1442.162102765,15.7166723118,12710.8044791233,2663.2108991842,0.3365048037,7.8422115525,0.1324259063,0.0916395093,-0.2240654156,-0.0407863971,449.6751,2830.6044967527,0.1929827235,-0.3181191018,0.0317749679,-0.2727280085,1.9985888563,-0.4230356387,63.3273515033,77.8554080062,0.0283024379,-0.2761741937,1.9984789114,0.6639566834,-0.1774378917,-0.1986131798,0.0171899094,0.1808614982,28.251220378,45.6269164442,0.0054230467,0.6702681938472792
OC1=C(O)C(I)=CC=C1,-393.0852822354,11.520738337,1569.3415299287,1246.4604393007,0.1071429429,2.8991833728,0.1313477265,0.0966733276,-0.2280210541,-0.034674399,236.0088,1136.6512937502,0.3853728275,-0.38978686,0.0321049058,-0.3873997079,1.9987739037,-0.4885707757,65.4145754225,82.2638705691,0.0260919119,-0.2914678827,1.9986139037,0.6491718531,-0.2265312353,-0.3453831171,0.0163332805,0.1640502112,24.4266518089,47.9198191154,0.0054339169,0.417998559927503
OC1=CC(=C(I)C=C1)N(=O)=O,-522.2568050279,12.6227974396,2147.7029812478,1280.4370261792,0.1074689532,5.7584886732,0.1688220621,0.0773734561,-0.2461955182,-0.0914486061,265.007,1264.3883444449,0.2402734032,-0.4200049907,0.0270495318,-0.2386331197,1.99851,-0.4281396276,97.5704302776,82.3854424003,0.0271387848,-0.2683692318,1.9985556076,0.6628037097,-0.1119476344,0.4861324918,0.0040668227,0.2338521174,29.0711367724,44.2638681675,0.00566,1.113947878373962
OC1=CC(=CC=C1I)C#N,-410.085903531,4.8799623781,2127.3892159153,1649.3482385232,0.1025961066,4.0389277141,0.1548519742,0.0962231341,-0.2510751083,-0.0586288401,245.0192,1282.1021812171,0.3499906775,-0.4385362603,0.0289433938,-0.3298483607,1.9986761023,-0.4720297133,84.5322195648,72.1581546623,0.026742853,-0.2859356429,1.99863,0.6482345305,-0.2156559253,0.1277552108,0.0124850376,0.206904364,24.8484231839,46.7089834224,0.0055934798,0.794713924403288
OC1=CC(=CC=C1I)C(=O)N1CCCCC1,-681.5562312055,9.9059062897,5474.3358881126,2113.9497315729,0.2606755592,4.8031732194,0.1382638242,0.1025641427,-0.2408279668,-0.0356996815,331.1526,2077.0650054562,0.3006037144,-0.352369087,0.0314909464,-0.299322404,1.9987422933,-0.4733419838,72.8337816385,78.5565003188,0.026302209,-0.2915986037,1.99861,0.6489494289,-0.2277402984,-0.1689956876,0.0218733311,0.1734546495,25.3266815372,47.2494445418,0.0055611992,1.9040011993366823
OC1=CC(=CC=C1I)C(=O)N1CCOCC1,-717.4416697584,8.6268509665,5453.4279980062,1717.804640848,0.236241069,2.4715663466,0.1384037625,0.1012505141,-0.2396542766,-0.0371532484,333.1252,2067.6536409575,0.3085150677,-0.3504038406,0.0316296951,-0.2969776791,1.9987400055,-0.4698193096,77.8826946264,77.8373787212,0.0264597686,-0.2871060424,1.99861,0.6475788262,-0.2192666805,-0.1606013772,0.0226881311,0.1741987483,25.6611884951,46.9224068322,0.0056298464,-0.4231275575678898
OC1=CC(Br)=C(I)C(Br)=C1,-5459.140836,8.7684,3664.2613,1602.032,0.08465,3.8135,0.152855,0.091645,-0.2445,-0.06121,377.8016,1419.983,-0.102383,-0.356711,0.0311,-0.25568,1.99834,-0.453379,52.1981,69.4747,0.03054,-0.31437,1.99829,0.6859660164,-0.086167,0.086701,0.01691,0.24748,28.1714,43.3882,0.00573,-0.829530065767554
OC1=CC(Br)=CC(I)=C1,-2888.5337432893,9.4705252578,2690.0386312451,1290.8068567122,0.0934321495,2.7257991464,0.1460188318,0.1018720582,-0.2478908901,-0.0441467736,298.9055,1360.0147547652,0.6481066113,-0.3415632684,0.0314688874,-0.284247955,1.9988250556,-0.4148879902,106.980992081,64.7132896209,0.0277883311,-0.2068592343,1.99867,0.6280714681,-0.244407534,-0.1999904529,0.016515661,0.1681605703,30.4189125644,44.5638236261,0.0053550556,2.9970158719494546
OC1=CC(C=O)=C(I)C=C1,-431.1432782181,1.6838276142,1988.199075288,1308.3646712583,0.1134863303,4.0307231923,0.1577424387,0.0831805604,-0.2409229991,-0.0745618782,248.0198,1258.6750428385,0.3941634111,-0.4704764876,0.0249926805,-0.2564393404,1.998558735,-0.4439264462,93.3730727491,69.9895977563,0.0259357125,-0.2199961598,1.9985993675,0.656555472,-0.206367126,0.2162376531,0.0050700735,0.1770009952,25.7783275644,46.6229225486,0.0051124794,2.532371651484112
OC1=CC(Cl)=C(F)C=C1I,-876.5730545812,6.9966280171,2394.0192874227,1272.4543300631,0.0863534607,2.5986249142,0.1405990257,0.0998561024,-0.2404551281,-0.0407429233,272.445,1390.287845053,0.2882419083,-0.3626375214,0.0318299794,-0.3103649682,1.9987646272,-0.484319043,75.0196975276,81.8894555286,0.02643715,-0.2985467454,1.99863,0.6488264254,-0.1850465938,-0.1752281949,0.0199385796,0.2031823393,25.7777354757,46.9276253149,0.0056550663,0.25816486220959334
OC1=CC(Cl)=C(I)C=C1,-777.403032,9.8124,1918.1402,1139.172,0.093484,3.0122,0.14005,0.09797,-0.23802,-0.04208,254.4545,1518.896,0.101176,-0.295838,0.03137,-0.26326,1.99857,-0.406383,64.3815,77.4174,0.02818,-0.29221,1.99847,0.6532410321,-0.158165,-0.084512,0.02048,0.189457,27.871,45.5579,0.00547,1.507766534971664
OC1=CC(F)=C(Cl)C=C1I,-876.5744638724,6.5343809201,2348.1537648259,1231.107043117,0.0864160425,2.8532774853,0.141482571,0.0993398132,-0.2408223842,-0.0421427577,272.445,1153.9736360596,0.1608885541,-0.3688360605,0.0314025386,-0.3110789051,1.99875,-0.4879868004,66.5952440719,86.4496285943,0.0264548276,-0.3102085676,1.99861,0.6502730849,-0.1737811827,-0.1431893344,0.0195889658,0.1992320854,25.9148048766,47.0432052964,0.0056478797,1.0988341354405928
OC1=CC(F)=C(F)C=C1I,-516.2567455041,6.961586313,1971.3836027073,962.0904716653,0.0874184577,2.4377444123,0.1386035942,0.099183818,-0.2377874123,-0.0394197762,255.9904,1081.3536004226,0.2105233308,-0.3650682064,0.0317345774,-0.3137099561,1.9987649364,-0.4925810427,65.4273864023,87.9348655009,0.026097988,-0.3116594476,1.99863,0.6489790742,-0.1732397664,-0.1818834135,0.0199862751,0.1941556058,25.583088599,47.2092853438,0.0056217801,2.0587380860038564
OC1=CC(F)=C(I)C=C1,-417.0920610131,10.4712976819,1675.3616838621,1330.3857877509,0.0947877923,3.6471300546,0.1347681373,0.1004989725,-0.2352671098,-0.0342691648,237.9999,944.3600290163,0.0890965125,-0.4074879542,0.03197,-0.3280537254,1.99868,-0.5310981006,65.5487722143,92.0228768966,0.0264862527,-0.3490090991,1.99856,0.6420573449,-0.1631759603,-0.1332780008,0.0230404285,0.1788603857,25.8451606522,47.3110941809,0.00604,0.5625998178478119
OC1=CC(I)=C(Br)C=C1,-2888.5314229746,11.2317497074,2305.9687206692,1331.1298195535,0.0934178686,3.7794805485,0.1430683371,0.0954665993,-0.2385349364,-0.0476017378,298.9055,1232.4867641665,0.4390589366,-0.3421600472,0.0318355298,-0.2876842101,1.99858,-0.4254762563,81.6576954207,61.0758698838,0.0292255722,-0.2410123086,1.99848,0.6592203018,-0.1755404996,-0.2044342355,0.0143602543,0.1984569949,29.3400642563,44.0439446732,0.0054799576,2.148223042727529
OC1=CC(I)=C(C=C1)N(=O)=O,-522.2595540832,7.5838970918,2159.3099755601,1298.6790461955,0.1074383296,5.8998590296,0.1733185906,0.0863037684,-0.2596223589,-0.0870148222,265.007,1395.6720217391,0.6383381169,-0.4505517173,0.0270588205,-0.260144605,1.99857,-0.4160275107,122.1411471187,66.7827247407,0.0278661145,-0.2158174409,1.9986,0.6631464449,-0.1222112565,0.3764064,0.0047918821,0.2439871697,29.8341096457,43.0736089197,0.005535412,4.006624326397102
OC1=CC(I)=C(C=O)C=C1,-431.1464686597,2.4592098448,1972.4706519031,1429.6139833997,0.1135231351,4.9026783209,0.1586058935,0.093314096,-0.2519199896,-0.0652917975,248.0198,1017.6933533567,0.7807774136,-0.466349422,0.0256441832,-0.2149839326,1.998599073,-0.4358904544,114.157516493,56.1072381019,0.026635255,-0.1711454725,1.9986295365,0.6577935104,-0.2219418351,0.2061930375,0.0051184124,0.1823565408,26.2091011662,46.0119504313,0.0050608838,2.484551967426153
OC1=CC(I)=C(Cl)C=C1,-777.4025237467,12.1245842152,1899.5591171992,1272.1941387585,0.0935925799,3.8561965383,0.1419122013,0.0975894318,-0.2395016331,-0.0443227695,254.4545,1054.6918471617,0.4446896147,-0.3094265911,0.0321969705,-0.2991016775,1.99862,-0.3981008142,84.340427128,64.459166598,0.0288109232,-0.243698402,1.99851,0.656555982,-0.1696696506,-0.2413012854,0.0153339527,0.1959263402,28.489314106,44.7990917052,0.0054053491,1.2637675197441296
OC1=CC(I)=C(O)C=C1I,-403.8850133627,0.9907880213,1624.9958770337,1237.0738799865,0.0985239487,0.8527426075,0.1344073129,0.0914598219,-0.2258671348,-0.0429474911,361.9054,1466.9998438285,0.3890928032,-0.424418856,0.031018965,-0.3198618095,1.9987014561,-0.4919684687,69.0741373017,79.7010269639,0.0265289702,-0.2902521022,1.9986143559,0.6498487736,-0.228000054,-0.0436406152,0.0143162946,0.1897260138,25.1103541181,47.6749464197,0.005483683,1.195361536186589
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OCC1=C(Cl)C=CC(I)=C1,-816.6500912514,6.674245174,2554.5716246229,1394.0567120536,0.1236276578,1.8742305343,0.1421395502,0.1070117074,-0.2491512576,-0.0351278427,268.4813,1608.185108542,0.509568016,-0.3185272109,0.031223003,-0.2616358452,1.99875,-0.4076447365,97.4264611259,66.3802420503,0.0275431189,-0.2270048047,1.99864,0.6261278724,-0.265800121,-0.0623031656,0.02542697,0.1559053552,29.3032314254,45.1713367125,0.0053254216,1.9070516791176124
OCC1=C(Cl)C=CC=C1I,-816.6460331506,5.6400617452,2190.6139189524,1341.7999686184,0.123900281,3.1541867942,0.1493659749,0.1070481431,-0.256414118,-0.0423178317,268.4813,1492.9353338383,0.5061757946,-0.3543507514,0.0289337137,-0.2452681122,1.99871,-0.4319754871,82.0266150869,59.9286615624,0.0266903424,-0.1991028627,1.9986,0.6641854572,-0.238758968,0.0193897778,0.0229404565,0.167423896,27.6405235787,45.2059441778,0.0050852853,-0.03227490526970722
OCC1=C(F)C=C(F)C(I)=C1,-555.508564623,7.8378660873,2410.7125022561,1422.23437976,0.117518412,2.2933262525,0.1423563035,0.1051120963,-0.2474683998,-0.0372442072,270.0172,1225.508854313,0.2138458292,-0.4217330672,0.0318487938,-0.3361116683,1.99868,-0.530719698,75.0295615723,85.5628425637,0.0270575875,-0.3269473492,1.99857,0.6426818283,-0.1605129718,-0.0684146161,0.0240972228,0.193026,26.3448148338,46.7541197962,0.0060373492,0.8968397444412008
OCC1=C(I)C(=CC=C1)N(=O)=O,-561.4995670388,7.9581141753,2472.9692314515,1607.7549380103,0.1371196202,5.1459033988,0.1766509883,0.0873400981,-0.2639910865,-0.0893108902,279.0338,1196.0861654476,0.3979529535,-0.4677863382,0.026252803,-0.2620626685,1.9984766643,-0.4420189516,102.9466049888,71.3757492082,0.0270122777,-0.2239994341,1.9985069414,0.7022569009,-0.1255033016,0.3948293044,0.0048253055,0.2430418127,24.2061774418,46.0781802956,0.0055175539,1.3160482389760626
OCC1=C(I)C(I)=CC(I)=C1,-378.7656960387,5.4650995096,2332.0631934293,1724.9275305504,0.1141946847,1.2130372976,0.1607528179,0.0913662033,-0.2521190213,-0.0693866146,485.8294,1708.2020256317,0.2382467567,-0.3364101821,0.0291792886,-0.2045885316,1.9983910848,-0.3822732699,74.6308927763,59.7703721771,0.0292095257,-0.2444703579,1.99838,0.6949646015,-0.1847681415,0.1865902193,0.0112032543,0.2140980943,25.6981530642,44.9247088676,0.0054351867,0.12443783260296482
OCC1=C(I)C=C(Br)C=C1,-2927.7775122832,5.2554192631,3267.1967990542,1679.6272418168,0.1231769295,2.6421023319,0.1475970047,0.1048346544,-0.2524316591,-0.0427623503,312.9323,1659.8767564706,0.4763071659,-0.3442500262,0.0294537369,-0.2393823261,1.9987164705,-0.4362957977,92.1437511296,65.00009357,0.0267516616,-0.2060080565,1.9985892516,0.6677722926,-0.250540462,-0.0720329814,0.0205817289,0.1708103789,26.3271878825,46.1869954238,0.0051951836,0.7753285836447638
OCC1=C(I)C=C(C=C1)C(F)(F)F,-693.9642306664,4.1834243948,3391.9385166166,1632.7937244149,0.1405145731,2.4449743405,0.1484702396,0.1105302811,-0.2590005207,-0.0379399585,302.0345,1160.0979172455,0.4172038863,-0.3579298822,0.0296026307,-0.260762275,1.9986927399,-0.4473942725,93.1662965524,65.8575739286,0.0269366942,-0.213569383,1.99859,0.6643289985,-0.2405523695,0.0039496797,0.0252832404,0.1719952062,25.8328633046,46.3042871403,0.0051666356,1.367939605880308
OCC1=C(I)C=C(C=C1)N(=O)=O,-561.5114922483,16.4322405339,2920.9313500383,1580.3237148257,0.137320165,5.298149621,0.1799791125,0.0842643232,-0.2642434357,-0.0957147892,279.0338,1484.7523547577,0.3345033454,-0.4620858186,0.0263113196,-0.1855214297,1.9985734837,-0.4611691073,97.600304054,65.6910739272,0.0272495074,-0.2219361419,1.9985934837,0.6638994863,-0.216538396,0.5843191582,0.0026827515,0.1954774544,26.0450449926,45.779635527,0.0052439497,1.0953239771402958
OCC1=C(I)C=C(Cl)C=C1,-816.650381601,5.3531944853,2526.8721856204,1571.2166753654,0.1238341526,1.0731232776,0.1474253757,0.1068855531,-0.2543109288,-0.0405398226,268.4813,1284.8041468884,0.4850311338,-0.3408164368,0.0293520788,-0.2446231528,1.99871,-0.4342564061,92.9126659802,66.3901695521,0.0265750795,-0.2071014611,1.99859,0.6638574198,-0.2498266085,-0.0552488424,0.0222964208,0.1683945656,25.9537988977,46.3399660042,0.0051401844,1.4973838611212233
OCC1=C(I)C=C(F)C=C1,-456.3356041552,5.8720924085,2016.5455982425,1365.0413716306,0.1243972825,2.1620010704,0.1448276465,0.1073427976,-0.2521704441,-0.0374848489,252.0267,1299.1347022251,0.5186231111,-0.3339898928,0.0297654179,-0.2451382268,1.9987318438,-0.4343198799,95.3060261447,65.1888087827,0.0263786737,-0.2041367859,1.9986063214,0.6670346747,-0.2427228067,-0.1093320733,0.022131463,0.1632267863,26.1177027159,46.2411715151,0.0051725283,0.14272775803747362
OCC1=C(I)C=CC(Br)=C1,-2927.779665335,5.6623199482,3255.4451164595,1466.0352849869,0.1236433806,1.7558854248,0.142699785,0.1062348938,-0.2489346789,-0.0364648912,312.9323,1615.5725366824,0.4327784649,-0.3324477955,0.0297875177,-0.2491322254,1.9986912529,-0.4336953646,92.3641250854,67.5392897716,0.0263750826,-0.2222890826,1.99858,0.6625369822,-0.2572924763,-0.0827020192,0.0234247287,0.1664427761,25.4309783458,46.7495954403,0.0051700236,1.5094941518597986
OCC1=C(I)C=CC(Cl)=C1,-816.6511427212,5.0081018655,2520.8436393062,1440.7299726133,0.1238463275,1.7356946515,0.1430232802,0.1070577429,-0.2500810232,-0.0359655373,268.4813,1304.1933353235,0.4171211756,-0.3325197734,0.0297339824,-0.2509653904,1.9986906637,-0.4340914191,90.4601479672,68.8996917605,0.0263185845,-0.2246894571,1.99858,0.6619799202,-0.250797394,-0.0737190265,0.0237922552,0.1649001552,25.291031513,46.7881252233,0.0051653099,2.595896655251656
OCC1=C(I)C=CC(F)=C1,-456.3373324333,4.7690043086,2033.7948736633,1330.5878227073,0.1245652807,1.7445289377,0.1409826162,0.1065278099,-0.2475104261,-0.0344548064,252.0267,1180.840529536,0.3320914195,-0.3339945995,0.0298374384,-0.2496394794,1.9987036818,-0.4429891258,81.4905077291,73.9002070126,0.0260411715,-0.2359738887,1.998573801,0.6638101706,-0.2362385798,-0.0935724522,0.0235393782,0.1554230367,25.3255337061,46.9524339791,0.0051498475,-0.2902761470754776
OCC1=C(I)C=CC=C1F,-456.3355584987,7.0567511921,1834.6637208627,1061.8586799559,0.125161,3.6226,0.14456,0.10914,-0.2537,-0.03542,252.0267,1571.1367147017,0.5359935146,-0.3456480477,0.02956,-0.2500650132,1.99872,-0.4286745596,96.4113141051,59.4767559604,0.02669,-0.1979700265,1.99861,0.6694461926,-0.2279610159,-0.015724504,0.02487,0.1623495384,26.5927493377,45.6613013245,0.00537,1.452158216678843
OCC1=C(O)C=CC(I)=C1,-432.3365759822,10.0818359053,2243.0748894423,1372.3382402174,0.1381868279,3.5696909551,0.1290555465,0.0988638641,-0.2279194106,-0.0301916824,250.0356,1320.9517800275,0.3030219988,-0.3046720973,0.0319541435,-0.2433513492,1.9987698605,-0.4193503982,74.509586323,79.5355755115,0.0268875476,-0.2550713579,1.99863,0.6248833866,-0.2657554522,-0.211170106,0.0224277478,0.1282545249,28.8181835649,46.0802262385,0.0052498349,0.5589147684672894
OCC1=C(OCC2=CC=CC=C2)C=CC(I)=C1,-702.3537292922,12.399231657,5906.8305693073,2088.3976129082,0.2538842013,4.8002953033,0.1302006833,0.1002151414,-0.2304158247,-0.0299855419,340.16,2405.5837902803,0.3797737755,-0.3051298001,0.0319004792,-0.2429249002,1.99876,-0.4158951063,75.9689987423,76.4413984105,0.0269530927,-0.2454180629,1.9986237668,0.6257602599,-0.2821658912,-0.2023992785,0.0227645418,0.1275757021,29.3122269855,46.034527242,0.005230651,1.8825072686826834
OCC1=CC(=C(I)C=C1)N(=O)=O,-561.5017462698,12.4318716019,2737.6067374116,1354.538010701,0.1373438479,6.2359886123,0.1744675847,0.0838142019,-0.2582817867,-0.0906533828,279.0338,1475.5666836677,0.4037750832,-0.4429622615,0.0259892839,-0.266209166,1.99851,-0.4164747966,109.2449186364,72.6579102653,0.0273906915,-0.2430336924,1.99857,0.6628097308,-0.1318247681,0.5882303223,0.0031791559,0.2371318712,29.0793509069,43.9564681511,0.0056157565,0.5140209593231186
OCC1=CC(=CC(I)=C1)N(=O)=O,-561.5110670946,15.8174394787,2973.1396548865,1286.4046809877,0.1374642689,4.7682125651,0.1799512945,0.0828057382,-0.2627570327,-0.0971455563,279.0338,1426.6468629301,0.438157184,-0.4404254045,0.0278037005,-0.1980702184,1.99864,-0.4382271495,106.9532178915,63.9030824686,0.0283898622,-0.2267366915,1.99867,0.6267218314,-0.2255306422,0.5568381998,0.0028834249,0.1879916196,30.1341031358,44.2411698261,0.005425047,2.913668719556827
OCC1=CC(=CC=C1I)C(F)(F)F,-693.9634575546,1.7717772758,3376.2975475221,1389.6330051268,0.1403065335,3.2829528713,0.1494203832,0.1111650514,-0.2605854345,-0.0382553318,302.0345,1480.9322805074,0.491947122,-0.3406935249,0.0291270678,-0.256854759,1.9986962595,-0.4279776347,97.4613479597,60.6599480417,0.0266428565,-0.2062244079,1.9985962595,0.6661579259,-0.2492429488,0.0073276246,0.0253749274,0.1728912711,25.7686559124,46.2432884578,0.0051899243,0.3141185657069312
OCC1=CC(Br)=C(I)C=C1,-2927.7763060287,7.9114876385,2953.7009579227,1531.1632350818,0.1233085038,2.8845764939,0.1480517968,0.1019516495,-0.2500034463,-0.0461001473,312.9323,1481.5817476881,0.2496691591,-0.3315352905,0.0304700101,-0.2565906446,1.99853,-0.4213595335,72.8510524641,64.2944502728,0.0287934973,-0.2641454201,1.9984570616,0.656697326,-0.1839173897,0.0106083627,0.0210858588,0.1945196648,28.8690386596,44.4019489196,0.0055064581,0.7635443612517142
OCC1=CC(Br)=CC(I)=C1,-2927.7785881618,5.8558106216,3272.507436677,1466.0019912035,0.1233162712,1.9103817433,0.1480362837,0.1061500706,-0.2541863542,-0.0418862131,312.9323,1586.2220232815,0.5772929143,-0.3375491589,0.0304517888,-0.2491939561,1.9987620883,-0.412607016,99.1674010557,64.2274374886,0.0278652158,-0.2114522111,1.9986520883,0.6267711003,-0.2667740539,0.0119691957,0.0238758708,0.1607578627,30.1218134069,44.7156724245,0.0053097837,0.8391010864472849
OCC1=CC(F)=C(I)C=C1,-456.3362843599,8.6992512288,2261.0319284456,1447.1164714348,0.1246917171,2.4784055385,0.1411575755,0.1061913475,-0.247348923,-0.034966228,252.0267,1413.5177502098,0.2475162772,-0.4107564966,0.0312710175,-0.3328460038,1.99868,-0.5161444249,77.0472878246,82.4422243482,0.0267132271,-0.3233908751,1.99857,0.6424610611,-0.1848523964,-0.0634599993,0.0247744515,0.1809813116,25.9348061435,46.9753964581,0.005986073,1.3959778582666185
OCC1=CC(I)=C(Br)C=C1,-2927.7765172427,8.713041342,2991.579059829,1420.2221198983,0.1233075943,2.887802237,0.1484884349,0.1022599152,-0.2507483501,-0.0462285196,312.9323,1491.6771862944,0.3463734774,-0.338035636,0.0311420097,-0.2553339865,1.9985409896,-0.4246515968,75.1246493714,60.9149378112,0.0292603635,-0.2470652726,1.9984609896,0.6574125694,-0.1937606644,-0.040421243,0.0195414052,0.1927687844,28.9096520239,44.2215900856,0.0054552205,0.5233380327008782
OCC1=CC(I)=C(C=C1)C(F)(F)F,-693.9601357206,8.3614926048,3132.4629266937,1476.2883808033,0.1403562047,4.0577313326,0.1482441163,0.1090380568,-0.2572821731,-0.0392060596,302.0345,1484.6488384468,0.5248771621,-0.3332985549,0.0302439071,-0.2539666466,1.998713908,-0.4217785392,108.3339599985,65.867831687,0.0277623342,-0.1981464065,1.9986109385,0.68132612,-0.2069302516,0.0216131365,0.0253935598,0.1881494971,28.4335474637,44.5029556941,0.005657969,1.6575530128406946
OCC1=CC(I)=C(CO)C=C1I,-482.3784831665,2.9983947461,2575.8739153188,1755.3038361613,0.1588304006,2.0663518716,0.1414388706,0.104807457,-0.2462463276,-0.0366314136,389.959,1766.1348166815,0.5123394153,-0.3831049224,0.0297486348,-0.2023393201,1.9986159133,-0.4423799192,90.5299641964,66.3741920711,0.0268313114,-0.2092175025,1.9985631609,0.6619785191,-0.2818399795,0.0945446394,0.0163857564,0.1626419384,25.5840066534,46.812133334,0.0051381466,0.6446670094965573
OCC1=CC(I)=C(F)C=C1,-456.3359561755,9.4751159295,2114.0278424285,1333.2657700921,0.1246516967,3.088832275,0.1418634856,0.1065324288,-0.2483959144,-0.0353310568,252.0267,1116.9301505555,0.3280044205,-0.4168565927,0.0318193965,-0.3325159797,1.9986844699,-0.5188380764,79.7906991576,79.3280442256,0.027144597,-0.3075217782,1.9985715539,0.6424450483,-0.1933884172,-0.0919142473,0.0237334812,0.1797156814,25.9634587708,46.8264772241,0.005948638,0.7887524536503858
OCC1=CC(I)=C(O)C=C1,-432.3297940345,9.5368964544,2144.9832560112,1281.4059930676,0.1377782763,1.7872182856,0.1340814101,0.0992053537,-0.2332867638,-0.0348760564,250.0356,1303.9947754893,0.3070824053,-0.3671829968,0.0317952405,-0.3168438545,1.99875,-0.4870971366,55.2947269289,80.4579354738,0.026207265,-0.2937362312,1.9986031087,0.6498687894,-0.2538563207,-0.2555661037,0.0185910513,0.1591024119,24.1030092961,48.2010118704,0.0053078129,0.8151043717159114
OCC1=CC(I)=CC(=C1)C(F)(F)F,-693.9637812166,5.2767694557,3362.3742449112,1678.2484182764,0.1403323704,3.4642615993,0.1470012071,0.1099932976,-0.2569945047,-0.0370079095,302.0345,1535.5111100234,0.4983977442,-0.3442016224,0.0310822348,-0.2732339644,1.99876,-0.4231666889,101.4357058493,64.8642195952,0.0281265662,-0.2193257526,1.99866,0.626299674,-0.248653028,0.0096149845,0.0268551925,0.164625289,29.8861197444,44.7803552592,0.0053319579,1.0884980096717782
OCC1=CC(I)=CC(Cl)=C1,-816.6499363005,5.9405392102,2628.5673089241,1466.5292873192,0.1235545181,1.7821102003,0.1472362424,0.107611879,-0.2548481214,-0.0396243635,268.4813,1573.2663805234,0.5778408677,-0.3324489127,0.0305425521,-0.2543867404,1.9987618194,-0.4097161108,100.3394515027,64.406526831,0.0277899806,-0.2111359231,1.99866,0.6261195714,-0.2616398526,0.0020158045,0.024969202,0.1600036167,29.9559946323,44.7570200893,0.0053057927,1.7333882874399489
OCC1=CC(I)=CC(F)=C1,-456.3375261202,6.3976191622,2201.1540543129,1289.8746900941,0.1246876373,1.4032115094,0.1447063978,0.1086515717,-0.2533579695,-0.0360548261,252.0267,1409.3448292568,0.6084586331,-0.3287593546,0.0307211867,-0.2561233693,1.9987718004,-0.4094362019,102.4067467111,64.5540124277,0.0274567834,-0.2098725214,1.998671023,0.6255636085,-0.2598813888,-0.0318090442,0.0257374195,0.1532700869,29.7368059286,44.8282771731,0.0052892226,2.859800067295274
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