22
E[rel] = 75.189 kJ  R.C. =  1.124 Angstrom
Br              -2.2754     -0.0768      0.0848
C               -0.3039     -0.0768      0.0848
H               -0.0529      1.0149      0.0848
C                0.2666     -0.7406      1.3193
C                0.2110     -0.7219     -1.1695
H               -0.0730     -1.7968     -1.2286
H               -0.1382     -0.1913     -2.0830
H                1.4091     -0.6563     -1.1503
C               -0.0581     -0.0132      2.5977
H               -0.0752     -1.8080      1.3754
O                3.7053     -0.5305     -1.1135
C                3.4601      0.7911     -1.1478
H                3.0110      1.0989     -2.1458
H                2.6933      1.0931     -0.3663
C                4.7098      1.6383     -0.9240
H                5.4692      1.4157     -1.7101
H                4.4602      2.7241     -0.9609
H                5.1574      1.4055      0.0708
H                1.3866     -0.7625      1.1967
H                0.4922     -0.4825      3.4495
H                0.2452      1.0598      2.5309
H               -1.1505     -0.0561      2.8242
22
E[rel] = 82.208 kJ  R.C. =  1.200 Angstrom
Br              -2.2626     -0.0666      0.1744
C               -0.2903     -0.0666      0.1744
H               -0.0389      1.0262      0.1744
C                0.2793     -0.7363      1.4073
C                0.2261     -0.7078     -1.0860
H               -0.1044     -1.7697     -1.1677
H               -0.1132     -0.1409     -1.9895
H                1.3488     -0.6531     -1.0886
C               -0.0731     -0.0352      2.6936
H               -0.0626     -1.8019      1.4602
O                3.7219     -0.5374     -1.0940
C                3.4261      0.7260     -1.4488
H                2.9583      0.7635     -2.4853
H                2.6512      1.1862     -0.7552
C                4.6443      1.6482     -1.4572
H                5.4087      1.2676     -2.1726
H                4.3524      2.6838     -1.7547
H                5.1053      1.6837     -0.4432
H                1.4016     -0.7436      1.2908
H                0.4835     -0.5052      3.5432
H                0.2035      1.0478      2.6444
H               -1.1679     -0.1068      2.9102
22
E[rel] = 111.055 kJ  R.C. =  1.300 Angstrom
Br              -2.2789     -0.0755      0.0690
C               -0.3072     -0.0755      0.0690
H               -0.0586      1.0189      0.0690
C                0.2592     -0.7374      1.3039
C                0.2025     -0.7227     -1.1815
H               -0.0636     -1.7988     -1.2394
H               -0.1122     -0.1821     -2.0978
H                1.5003     -0.6510     -1.1550
C               -0.0721     -0.0088      2.5774
H               -0.0855     -1.8013      1.3656
O                3.6965     -0.5296     -1.1102
C                3.4760      0.7991     -1.0934
H                3.0328      1.1563     -2.0799
H                2.7131      1.0822     -0.2981
C                4.7436      1.6136     -0.8370
H                5.5001      1.4073     -1.6274
H                4.5177      2.7073     -0.8335
H                5.1883      1.3343      0.1447
H                1.3808     -0.7627      1.1779
H                0.4753     -0.4792      3.4333
H                0.2313      1.0662      2.5074
H               -1.1685     -0.0506      2.7950
22
E[rel] = 152.921 kJ  R.C. =  1.400 Angstrom
Br              -2.2791     -0.0756      0.0692
C               -0.3075     -0.0756      0.0692
H               -0.0589      1.0189      0.0692
C                0.2589     -0.7375      1.3041
C                0.2023     -0.7228     -1.1813
H               -0.0645     -1.7988     -1.2389
H               -0.1131     -0.1823     -2.0974
H                1.5998     -0.6456     -1.1531
C               -0.0725     -0.0088      2.5776
H               -0.0850     -1.8016      1.3653
O                3.6962     -0.5298     -1.1108
C                3.4745      0.7987     -1.0940
H                3.0307      1.1554     -2.0804
H                2.7114      1.0811     -0.2986
C                4.7413      1.6145     -0.8379
H                5.4979      1.4088     -1.6284
H                4.5144      2.7080     -0.8344
H                5.1866      1.3357      0.1437
H                1.3807     -0.7612      1.1789
H                0.4749     -0.4792      3.4335
H                0.2308      1.0662      2.5075
H               -1.1690     -0.0507      2.7951
22
E[rel] = 198.345 kJ  R.C. =  1.500 Angstrom
Br              -2.3333     -0.0135     -0.1040
C               -0.3505     -0.0135     -0.1040
H               -0.1106      1.0793     -0.1040
C                0.1995     -0.6699      1.1432
C                0.1441     -0.6612     -1.3445
H               -0.0427     -1.7477     -1.4024
H               -0.1391     -0.1300     -2.2706
H                1.6381     -0.5394     -1.2878
C               -0.1321      0.0722      2.4100
H               -0.1647     -1.7303      1.2104
O                3.6300     -0.3770     -1.2123
C                3.6757      0.6824     -0.3781
H                3.2706      1.6157     -0.8805
H                3.0246      0.5169      0.5347
C                5.0929      0.9879      0.1011
H                5.7538      1.2099     -0.7708
H                5.0972      1.8666      0.7855
H                5.5112      0.1065      0.6441
H                1.3175     -0.7215      1.0230
H                0.4023     -0.3958      3.2712
H                0.1837      1.1401      2.3352
H               -1.2268      0.0421      2.6221
22
E[rel] = 247.722 kJ  R.C. =  1.600 Angstrom
Br              -2.3360     -0.0135     -0.1102
C               -0.3512     -0.0135     -0.1102
H               -0.1131      1.0818     -0.1102
C                0.2023     -0.6727      1.1364
C                0.1454     -0.6599     -1.3480
H               -0.0372     -1.7450     -1.4073
H               -0.1333     -0.1303     -2.2741
H                1.7387     -0.5297     -1.2805
C               -0.1244      0.0669      2.4083
H               -0.1608     -1.7313      1.2050
O                3.6307     -0.3750     -1.2004
C                3.6753      0.6836     -0.3619
H                3.2699      1.6188     -0.8650
H                3.0223      0.5173      0.5519
C                5.0889      0.9896      0.1213
H                5.7528      1.2128     -0.7456
H                5.0876      1.8672      0.8105
H                5.5090      0.1095      0.6607
H                1.3221     -0.7202      1.0128
H                0.4145     -0.4022      3.2688
H                0.1919      1.1370      2.3375
H               -1.2199      0.0384      2.6266
22
E[rel] = 294.177 kJ  R.C. =  1.700 Angstrom
Br              -2.3383     -0.0107     -0.1098
C               -0.3491     -0.0107     -0.1098
H               -0.1137      1.0831     -0.1098
C                0.1996     -0.6673      1.1379
C                0.1424     -0.6618     -1.3445
H               -0.0356     -1.7459     -1.3988
H               -0.1305     -0.1364     -2.2723
H                1.8356     -0.5271     -1.2732
C               -0.1278      0.0780      2.4039
H               -0.1685     -1.7262      1.2070
O                3.6283     -0.3845     -1.1977
C                3.6813      0.6765     -0.3591
H                3.2759      1.6095     -0.8616
H                3.0325      0.5119      0.5555
C                5.0979      0.9753      0.1136
H                5.7560      1.1966     -0.7607
H                5.1038      1.8532      0.7992
H                5.5154      0.0916      0.6531
H                1.3178     -0.7137      1.0164
H                0.4039     -0.3923      3.2658
H                0.1943      1.1440      2.3282
H               -1.2231      0.0579      2.6139
22
E[rel] = 330.456 kJ  R.C. =  1.800 Angstrom
Br              -2.3716      0.0312     -0.1864
C               -0.3453      0.0312     -0.1864
H               -0.1383      1.1286     -0.1864
C                0.1608     -0.6257      1.0824
C                0.1326     -0.6186     -1.3955
H                0.0454     -1.7113     -1.4328
H               -0.0887     -0.1177     -2.3462
H                1.9178     -0.4297     -1.2640
C               -0.1625      0.1487      2.3340
H               -0.2330     -1.6725      1.1615
O                3.6038     -0.2513     -1.1398
C                3.7879      0.5033     -0.0215
H                3.3879      1.5515     -0.1758
H                3.2200      0.0707      0.8569
C                5.2579      0.6017      0.3613
H                5.8433      1.0628     -0.4683
H                5.3802      1.2243      1.2787
H                5.6738     -0.4143      0.5569
H                1.2809     -0.7037      0.9851
H                0.3272     -0.3334      3.2156
H                0.2091      1.1998      2.2565
H               -1.2634      0.1783      2.5200
22
E[rel] = 347.123 kJ  R.C. =  1.900 Angstrom
Br              -2.3798     -0.0447     -0.2322
C               -0.2716     -0.0447     -0.2322
H               -0.1381      1.0623     -0.2322
C                0.1701     -0.6793      1.0667
C                0.1942     -0.6917     -1.4108
H                0.2166     -1.7862     -1.4297
H                0.0167     -0.2030     -2.3734
H                2.0551     -0.3679     -1.2053
C               -0.1535      0.1448      2.2857
H               -0.2703     -1.7064      1.1649
O                3.6221     -0.0952     -1.0322
C                3.7311      0.6578      0.1123
H                3.2301      1.6607     -0.0251
H                3.2168      0.1467      0.9775
C                5.1890      0.8799      0.4769
H                5.7178      1.4100     -0.3498
H                5.2641      1.4922      1.4066
H                5.6983     -0.0978      0.6461
H                1.2880     -0.8098      1.0038
H                0.3150     -0.3150      3.1906
H                0.2397      1.1851      2.1754
H               -1.2561      0.2025      2.4547
22
E[rel] = 336.351 kJ  R.C. =  2.108 Angstrom
Br              -2.3778     -0.0729     -0.2333
C               -0.2696     -0.0729     -0.2333
H               -0.1715      1.0378     -0.2333
C                0.1527     -0.6853      1.0834
C                0.2019     -0.7286     -1.3803
H                0.3246     -1.8146     -1.3771
H                0.0943     -0.2589     -2.3584
H                2.1563     -0.3569     -1.1750
C               -0.1402      0.1933      2.2731
H               -0.3276     -1.6882      1.2174
O                3.6221     -0.0781     -1.0211
C                3.7162      0.7191      0.1083
H                3.1989      1.7038     -0.0710
H                3.2075      0.2222      0.9819
C                5.1734      0.9666      0.4440
H                5.6867      1.4775     -0.4036
H                5.2492      1.6112      1.3525
H                5.6966      0.0020      0.6407
H                1.2653     -0.8604      1.0284
H                0.2667     -0.2733      3.2021
H                0.3247      1.2019      2.1412
H               -1.2402      0.3381      2.4083
22
E[rel] = 329.156 kJ  R.C. =  2.200 Angstrom
Br              -2.3625     -0.1762     -0.2701
C               -0.1625     -0.1762     -0.2701
H               -0.1331      0.9342     -0.2701
C                0.2205     -0.7850      1.0539
C                0.2863     -0.8252     -1.4089
H                0.4690     -1.9025     -1.4036
H                0.1609     -0.3677     -2.3932
H                2.1869     -0.2662     -1.1342
C               -0.0777      0.1055      2.2324
H               -0.2918     -1.7736      1.1876
O                3.6122      0.1531     -0.9281
C                3.5593      0.9708      0.1912
H                2.9452      1.8893     -0.0309
H                3.0600      0.4310      1.0455
C                4.9625      1.3889      0.5876
H                5.4528      1.9441     -0.2469
H                4.9205      2.0481      1.4867
H                5.5828      0.4920      0.8241
H                1.3284     -0.9866      1.0227
H                0.2942     -0.3686      3.1733
H                0.4240      1.0966      2.1129
H               -1.1764      0.2763      2.3372
22
E[rel] = 321.969 kJ  R.C. =  2.300 Angstrom
Br              -2.3215     -0.2945     -0.3148
C               -0.0215     -0.2945     -0.3148
H               -0.0838      0.8106     -0.3148
C                0.3099     -0.9099      1.0180
C                0.4134     -0.9263     -1.4547
H                0.6686     -1.9884     -1.4671
H                0.2848     -0.4624     -2.4396
H                2.2198     -0.1510     -1.0862
C                0.0092      0.0024      2.1825
H               -0.2304     -1.8821      1.1427
O                3.5746      0.4305     -0.8098
C                3.3189      1.2522      0.2837
H                2.6014      2.0670     -0.0298
H                2.8301      0.6629      1.1127
C                4.6114      1.8662      0.7776
H                5.0820      2.4826     -0.0273
H                4.4032      2.5263      1.6552
H                5.3299      1.0723      1.0840
H                1.4108     -1.1408      1.0243
H                0.3119     -0.4869      3.1381
H                0.5722      0.9650      2.0834
H               -1.0786      0.2396      2.2342
22
E[rel] = 308.247 kJ  R.C. =  2.500 Angstrom
Br              -2.4165     -0.2515     -0.3372
C                0.0835     -0.2515     -0.3372
H               -0.0982      0.8375     -0.3372
C                0.3378     -0.8756      0.9983
C                0.4462     -0.8904     -1.4752
H                0.7098     -1.9550     -1.4882
H                0.3579     -0.4067     -2.4555
H                2.2794     -0.2279     -1.0272
C                0.0237      0.0447      2.1508
H               -0.2607     -1.8204      1.0997
O                3.6543      0.2689     -0.6912
C                3.4342      1.2003      0.3161
H                2.8204      2.0582     -0.0815
H                2.8571      0.7274      1.1619
C                4.7658      1.7156      0.8282
H                5.3376      2.2016      0.0011
H                4.5938      2.4618      1.6386
H                5.3775      0.8752      1.2320
H                1.4244     -1.1727      1.0436
H                0.2449     -0.4647      3.1192
H                0.6429      0.9742      2.0920
H               -1.0547      0.3374      2.1387
22
E[rel] = 270.914 kJ  R.C. =  3.000 Angstrom
Br              -2.5777     -0.3326     -0.3313
C                0.4223     -0.3326     -0.3313
H                0.1230      0.7301     -0.3313
C                0.5725     -0.9731      1.0033
C                0.6540     -0.9863     -1.4800
H                0.9212     -2.0519     -1.5112
H                0.5241     -0.5035     -2.4584
H                2.4175     -0.1840     -0.9836
C                0.2025     -0.0491      2.1359
H               -0.0725     -1.8926      1.0446
O                3.7401      0.4178     -0.6113
C                3.4115      1.4566      0.2522
H                2.7969      2.2285     -0.2910
H                2.7897      1.0657      1.1072
C                4.6822      2.0881      0.7868
H                5.2978      2.4927     -0.0516
H                4.4232      2.9210      1.4824
H                5.2909      1.3318      1.3367
H                1.6391     -1.3103      1.1270
H                0.3005     -0.5815      3.1127
H                0.8716      0.8459      2.1539
H               -0.8519      0.3025      2.0214
22
E[rel] = 254.179 kJ  R.C. =  3.500 Angstrom
Br              -2.8614     -0.3259     -0.3260
C                0.6386     -0.3259     -0.3260
H                0.3357      0.7336     -0.3260
C                0.7831     -0.9624      1.0087
C                0.8632     -0.9793     -1.4737
H                1.1309     -2.0468     -1.5037
H                0.7335     -0.4993     -2.4559
H                2.6372     -0.1937     -0.9880
C                0.4073     -0.0346      2.1334
H                0.1330     -1.8808      1.0489
O                3.9677      0.3955     -0.6238
C                3.6500      1.4377      0.2430
H                3.0393      2.2180     -0.2966
H                3.0301      1.0473      1.1024
C                4.9276      2.0587      0.7674
H                5.5363      2.4592     -0.0753
H                4.6775      2.8959      1.4643
H                5.5352      1.2943      1.3114
H                1.8439     -1.3063      1.1455
H                0.5048     -0.5640      3.1142
H                1.0718      0.8613      2.1453
H               -0.6468      0.3115      2.0175
22
E[rel] = 238.825 kJ  R.C. =  2.000 Angstrom
Br              -3.1708     -0.4883     -0.3088
C                0.9672     -0.4883     -0.3088
H                0.6034      0.5562     -0.3088
C                1.0092     -1.1431      1.0224
C                1.2461     -1.1216     -1.4572
H                1.5699     -2.1716     -1.4976
H                1.1318     -0.6312     -2.4359
H                2.8141     -0.1118     -0.7351
C                1.6238     -0.2486      2.0713
H               -0.0475     -1.3960      1.3169
O                3.9901      0.6456     -0.1934
C                3.5232      1.9480     -0.0699
H                3.2440      2.3551     -1.0825
H                2.5989      1.9675      0.5757
C                4.6010      2.8131      0.5536
H                5.5180      2.8102     -0.0822
H                4.2317      3.8612      0.6528
H                4.8719      2.4256      1.5643
H                1.5792     -2.1095      0.9704
H                1.6500     -0.7775      3.0547
H                2.6693      0.0282      1.7861
H                1.0313      0.6903      2.1908
22
E[rel] = 185.208 kJ  R.C. =  2.100 Angstrom
Br              -3.4922     -0.3912     -0.2656
C                0.9924     -0.3912     -0.2656
H                0.6507      0.6594     -0.2656
C                1.0624     -1.0376      1.0680
C                1.2841     -1.0119     -1.4119
H                1.6103     -2.0615     -1.4541
H                1.1947     -0.5130     -2.3876
H                3.0969     -0.1882     -0.7445
C                1.7210     -0.1410      2.0868
H                0.0133     -1.2786      1.3974
O                4.3054      0.3609     -0.2995
C                4.0326      1.7255     -0.1704
H                3.7719      2.1622     -1.1742
H                3.1542      1.8778      0.5178
C                5.2581      2.4158      0.3931
H                6.1323      2.2729     -0.2857
H                5.0548      3.5078      0.4996
H                5.5167      1.9943      1.3935
H                1.6208     -2.0107      1.0098
H                1.7388     -0.6360      3.0875
H                2.7736      0.0848      1.7813
H                1.1687      0.8257      2.1788
22
E[rel] = 126.357 kJ  R.C. =  2.200 Angstrom
Br              -3.7043     -0.3347     -0.2465
C                1.0584     -0.3347     -0.2465
H                0.7160      0.7155     -0.2465
C                1.1400     -0.9752      1.0896
C                1.3496     -0.9609     -1.3874
H                1.6892     -2.0062     -1.4230
H                1.2492     -0.4709     -2.3662
H                3.3172     -0.2222     -0.7372
C                1.8267     -0.0853      2.0965
H                0.0946     -1.2044      1.4365
O                4.4799      0.2142     -0.3530
C                4.3170      1.6029     -0.2104
H                4.0634      2.0506     -1.2103
H                3.4769      1.8201      0.5050
C                5.6148      2.1791      0.3157
H                6.4518      1.9702     -0.3923
H                5.5078      3.2834      0.4365
H                5.8690      1.7280      1.3044
H                1.6888     -1.9536      1.0254
H                1.8652     -0.5894      3.0922
H                2.8735      0.1350      1.7697
H                1.2865      0.8867      2.2004
22
E[rel] = 72.269 kJ  R.C. =  2.300 Angstrom
Br              -3.7048     -0.3349     -0.2467
C                1.0579     -0.3349     -0.2467
H                0.7155      0.7153     -0.2467
C                1.1395     -0.9754      1.0894
C                1.3491     -0.9610     -1.3876
H                1.6887     -2.0064     -1.4231
H                1.2487     -0.4710     -2.3664
H                3.4062     -0.1888     -0.7078
C                1.8262     -0.0854      2.0964
H                0.0941     -1.2046      1.4363
O                4.4794      0.2141     -0.3531
C                4.3165      1.6027     -0.2106
H                4.0629      2.0504     -1.2104
H                3.4764      1.8199      0.5048
C                5.6143      2.1790      0.3155
H                6.4513      1.9700     -0.3925
H                5.5073      3.2832      0.4363
H                5.8685      1.7278      1.3042
H                1.6883     -1.9538      1.0252
H                1.8647     -0.5895      3.0920
H                2.8730      0.1348      1.7695
H                1.2860      0.8865      2.2002
22
E[rel] = 27.269 kJ  R.C. =  2.400 Angstrom
Br              -3.7174     -0.3290     -0.2449
C                1.0422     -0.3290     -0.2449
H                0.7007      0.7209     -0.2449
C                1.1289     -0.9664      1.0918
C                1.3351     -0.9439     -1.3898
H                1.6811     -1.9861     -1.4333
H                1.2438     -0.4422     -2.3629
H                3.4891     -0.1642     -0.6741
C                1.8175     -0.0717      2.0928
H                0.0865     -1.1956      1.4466
O                4.4764      0.1932     -0.3461
C                4.3622      1.5981     -0.2198
H                4.1317      2.0467     -1.2256
H                3.5236      1.8511      0.4863
C                5.6777      2.1278      0.3073
H                6.5090      1.8780     -0.3946
H                5.6128      3.2363      0.4152
H                5.9086      1.6767      1.3021
H                1.6764     -1.9457      1.0265
H                1.8499     -0.5640      3.0940
H                2.8679      0.1362      1.7674
H                1.2827      0.9043      2.1892
22
E[rel] =  0.000 kJ  R.C. =  2.500 Angstrom
Br              -3.9052     -0.2508     -0.2579
C                1.1066     -0.2508     -0.2579
H                0.7561      0.7936     -0.2579
C                1.2067     -0.8982      1.0748
C                1.4043     -0.8874     -1.3918
H                1.7622     -1.9250     -1.4150
H                1.3127     -0.4097     -2.3754
H                3.6846     -0.2449     -0.5934
C                1.9023     -0.0067      2.0722
H                0.1666     -1.1259      1.4345
O                4.5967      0.0121     -0.2740
C                4.6388      1.4291     -0.2140
H                4.4946      1.8468     -1.2486
H                3.8128      1.8028      0.4481
C                5.9900      1.8212      0.3406
H                6.8111      1.4478     -0.3140
H                6.0532      2.9345      0.4011
H                6.1312      1.3927      1.3598
H                1.7495     -1.8782      1.0132
H                1.9487     -0.4984      3.0721
H                2.9484      0.2096      1.7370
H                1.3633      0.9631      2.1828
