22
E[rel] = 87.805 kJ  R.C. =  1.110 Angstrom
Br              -2.3461      0.4617     -0.2410
C               -0.3732      0.4617     -0.2410
H               -0.1220      1.5518     -0.2410
C                0.1880     -0.2028      0.9946
C                0.1344     -0.1927     -1.4973
H               -0.2080     -1.2549     -1.5712
H               -0.2098      0.3560     -2.4056
H                1.2557     -0.1835     -1.4849
C               -0.1726      0.5029      2.2745
H               -0.1287     -1.2773      1.0303
O                3.6751     -0.2484      0.6981
C                3.7515     -1.2660     -0.1748
H                3.4308     -2.2429      0.3076
H                3.0444     -1.1152     -1.0518
C                5.1540     -1.4670     -0.7391
H                5.8744     -1.6791      0.0872
H                5.1683     -2.3197     -1.4595
H                5.4923     -0.5460     -1.2661
H                1.3835     -0.2184      0.8929
H                0.3740      0.0374      3.1291
H                0.1094      1.5843      2.2252
H               -1.2686      0.4315      2.4838
22
E[rel] = 94.314 kJ  R.C. =  1.200 Angstrom
Br              -2.3448      0.4626     -0.2384
C               -0.3740      0.4626     -0.2384
H               -0.1236      1.5544     -0.2384
C                0.1938     -0.2030      0.9972
C                0.1366     -0.1883     -1.4971
H               -0.2096     -1.2472     -1.5772
H               -0.1996      0.3709     -2.4038
H                1.2564     -0.1905     -1.4787
C               -0.1758      0.5023      2.2780
H               -0.1439     -1.2735      1.0393
O                3.6813     -0.2613      0.7073
C                3.7481     -1.2637     -0.1859
H                3.4234     -2.2497      0.2784
H                3.0399     -1.0939     -1.0566
C                5.1479     -1.4652     -0.7605
H                5.8701     -1.6998      0.0563
H                5.1546     -2.3041     -1.4947
H                5.4893     -0.5357     -1.2734
H                1.3002     -0.2215      0.9052
H                0.3753      0.0410      3.1338
H                0.0953      1.5847      2.2255
H               -1.2700      0.4229      2.4855
22
E[rel] = 121.045 kJ  R.C. =  1.300 Angstrom
Br              -2.3515      0.4519     -0.2307
C               -0.3751      0.4519     -0.2307
H               -0.1261      1.5432     -0.2307
C                0.1804     -0.2129      0.9986
C                0.1324     -0.2048     -1.4874
H               -0.2030     -1.2687     -1.5502
H               -0.2222      0.3396     -2.3958
H                1.2527     -0.1862     -1.4810
C               -0.1254      0.4994      2.2818
H               -0.1067     -1.2901      1.0367
O                3.6639     -0.2111      0.6596
C                3.7480     -1.2455     -0.1944
H                3.4433     -2.2181      0.3088
H                3.0325     -1.1228     -1.0679
C                5.1496     -1.4408     -0.7652
H                5.8783     -1.6279      0.0587
H                5.1704     -2.3069     -1.4676
H                5.4722     -0.5253     -1.3134
H                1.4742     -0.2122      0.8727
H                0.4297      0.0172      3.1232
H                0.1854      1.5715      2.2244
H               -1.2164      0.4622      2.5207
22
E[rel] = 159.732 kJ  R.C. =  1.400 Angstrom
Br              -2.3549      0.4401     -0.2046
C               -0.3758      0.4401     -0.2046
H               -0.1265      1.5321     -0.2046
C                0.1704     -0.2304      1.0144
C                0.1289     -0.2108     -1.4680
H               -0.1935     -1.2772     -1.5342
H               -0.2373      0.3326     -2.3738
H                1.2478     -0.1849     -1.4701
C               -0.0631      0.4998      2.2949
H               -0.0928     -1.3069      1.0695
O                3.6432     -0.1741      0.5824
C                3.7389     -1.2269     -0.2501
H                3.4655     -2.1959      0.2796
H                3.0090     -1.1419     -1.1147
C                5.1365     -1.4043     -0.8384
H                5.8816     -1.5562     -0.0235
H                5.1675     -2.2850     -1.5203
H                5.4291     -0.4937     -1.4133
H                1.5595     -0.2079      0.8416
H                0.5217      0.0181      3.1180
H                0.2619      1.5650      2.2086
H               -1.1422      0.4883      2.5844
22
E[rel] = 205.743 kJ  R.C. =  1.500 Angstrom
Br              -2.3561      0.4544     -0.1769
C               -0.3698      0.4544     -0.1769
H               -0.1245      1.5467     -0.1769
C                0.1669     -0.2225      1.0348
C                0.1253     -0.1861     -1.4484
H               -0.1827     -1.2572     -1.5186
H               -0.2553      0.3550     -2.3487
H                1.2450     -0.1494     -1.4606
C               -0.0291      0.5006      2.3213
H               -0.0874     -1.2975      1.0941
O                3.6217     -0.1936      0.4745
C                3.7324     -1.2794     -0.3139
H                3.4730     -2.2275      0.2568
H                2.9978     -1.2423     -1.1783
C                5.1307     -1.4538     -0.8992
H                5.8814     -1.5559     -0.0806
H                5.1762     -2.3615     -1.5449
H                5.4041     -0.5629     -1.5120
H                1.6475     -0.2101      0.7947
H                0.5601      0.0044      3.1318
H                0.3140      1.5615      2.2389
H               -1.1042      0.5080      2.6313
22
E[rel] = 253.941 kJ  R.C. =  1.600 Angstrom
Br              -2.3554      0.4633     -0.1578
C               -0.3632      0.4633     -0.1578
H               -0.1259      1.5592     -0.1578
C                0.1804     -0.2043      1.0486
C                0.1304     -0.1806     -1.4273
H               -0.1644     -1.2582     -1.4748
H               -0.2622      0.3431     -2.3300
H                1.2489     -0.1453     -1.4398
C                0.0347      0.5114      2.3412
H               -0.0461     -1.2834      1.1017
O                3.6163     -0.1707      0.3827
C                3.6903     -1.3035     -0.3494
H                3.4236     -2.2099      0.2776
H                2.9468     -1.2900     -1.2047
C                5.0775     -1.5398     -0.9419
H                5.8363     -1.6165     -0.1256
H                5.0933     -2.4852     -1.5364
H                5.3594     -0.6919     -1.6062
H                1.7511     -0.1889      0.7442
H                0.6261     -0.0045      3.1347
H                0.4018      1.5663      2.2609
H               -1.0347      0.5445      2.6754
22
E[rel] = 297.139 kJ  R.C. =  1.700 Angstrom
Br              -2.3553      0.4748     -0.1779
C               -0.3583      0.4748     -0.1779
H               -0.1374      1.5716     -0.1779
C                0.1840     -0.1974      1.0169
C                0.1232     -0.1446     -1.4664
H               -0.1793     -1.2196     -1.5363
H               -0.2609      0.3995     -2.3603
H                1.2428     -0.0887     -1.4853
C                0.0535      0.4917      2.3179
H               -0.0030     -1.2842      1.0592
O                3.6268     -0.1423      0.3890
C                3.6681     -1.3238     -0.2754
H                3.3422     -2.1768      0.3989
H                2.9467     -1.3358     -1.1483
C                5.0601     -1.6454     -0.8051
H                5.7910     -1.6982      0.0350
H                5.0542     -2.6208     -1.3443
H                5.4006     -0.8479     -1.5073
H                1.8562     -0.1707      0.7119
H                0.6455     -0.0455      3.1004
H                0.4238      1.5446      2.2526
H               -1.0112      0.5306      2.6653
22
E[rel] = 332.798 kJ  R.C. =  1.800 Angstrom
Br              -2.4136      0.3546     -0.1739
C               -0.3854      0.3546     -0.1739
H               -0.1889      1.4561     -0.1739
C                0.1544     -0.2992      1.0131
C                0.0769     -0.2750     -1.4632
H               -0.2264     -1.3485     -1.5217
H               -0.3368      0.2670     -2.3482
H                1.1951     -0.2248     -1.5091
C                0.0140      0.3876      2.3133
H                0.0473     -1.3929      1.0477
O                3.5604      0.1059      0.3165
C                3.8850     -1.0599     -0.3087
H                3.6746     -1.9469      0.3620
H                3.2525     -1.2104     -1.2353
C                5.3514     -1.0970     -0.7148
H                6.0061     -0.9865      0.1818
H                5.5920     -2.0632     -1.2173
H                5.5793     -0.2591     -1.4151
H                1.9060     -0.0909      0.6549
H                0.6634     -0.1029      3.0802
H                0.3091      1.4633      2.2357
H               -1.0420      0.3515      2.6880
22
E[rel] = 346.632 kJ  R.C. =  1.900 Angstrom
Br              -2.4467      0.1913     -0.1020
C               -0.3185      0.1913     -0.1020
H               -0.2094      1.2989     -0.1020
C                0.2039     -0.4682      1.0450
C                0.0420     -0.4313     -1.4222
H               -0.2898     -1.4948     -1.4748
H               -0.4097      0.1278     -2.2747
H                1.1546     -0.4101     -1.5419
C                0.0842      0.1494      2.3768
H                0.2407     -1.5668      1.0323
O                3.5029      0.4099      0.2735
C                3.9451     -0.5839     -0.5646
H                3.8837     -1.5862     -0.0530
H                3.2925     -0.6449     -1.4864
C                5.3835     -0.3312     -0.9904
H                6.0493     -0.2917     -0.0944
H                5.7317     -1.1480     -1.6630
H                5.4632      0.6430     -1.5312
H                1.9948      0.0085      0.6262
H                0.8359     -0.2862      3.0792
H                0.2540      1.2529      2.3294
H               -0.9341     -0.0154      2.8218
22
E[rel] = 332.408 kJ  R.C. =  2.128 Angstrom
Br              -2.4384      0.1071     -0.0830
C               -0.3102      0.1071     -0.0830
H               -0.2377      1.2181     -0.0830
C                0.2113     -0.5410      1.0457
C                0.0491     -0.4989     -1.4113
H               -0.2259     -1.5797     -1.4527
H               -0.4548      0.0311     -2.2557
H                1.1569     -0.4187     -1.5637
C                0.1523      0.0660      2.3807
H                0.3777     -1.6234      1.0098
O                3.4108      0.6094      0.2150
C                3.9378     -0.3865     -0.5924
H                3.9707     -1.3639     -0.0323
H                3.2870     -0.5363     -1.5006
C                5.3385     -0.0033     -1.0319
H                6.0025      0.1384     -0.1461
H                5.7649     -0.8083     -1.6755
H                5.3154      0.9513     -1.6086
H                2.0396      0.1163      0.5710
H                0.8608     -0.4547      3.0731
H                0.4205      1.1518      2.3460
H               -0.8768     -0.0064      2.8218
22
E[rel] = 327.815 kJ  R.C. =  2.200 Angstrom
Br              -2.4608      0.0769     -0.0864
C               -0.2608      0.0769     -0.0864
H               -0.2293      1.1881     -0.0864
C                0.2398     -0.5610      1.0524
C                0.0837     -0.5402     -1.4108
H               -0.1989     -1.6211     -1.4399
H               -0.4284     -0.0162     -2.2520
H                1.1888     -0.4628     -1.5720
C                0.1426      0.0522      2.3844
H                0.4020     -1.6458      1.0268
O                3.3985      0.6807      0.1974
C                3.9680     -0.3184     -0.5795
H                4.0375     -1.2762      0.0076
H                3.3310     -0.5189     -1.4861
C                5.3538      0.1136     -1.0165
H                5.9996      0.3074     -0.1288
H                5.8193     -0.6892     -1.6377
H                5.2972      1.0512     -1.6208
H                2.0448      0.1486      0.5638
H                0.8659     -0.4289      3.0877
H                0.3642      1.1498      2.3469
H               -0.8855     -0.0671      2.8142
22
E[rel] = 322.004 kJ  R.C. =  2.300 Angstrom
Br              -2.4853     -0.0030     -0.1065
C               -0.1853     -0.0030     -0.1065
H               -0.2565      1.1033     -0.1065
C                0.2775     -0.6370      1.0243
C                0.0981     -0.6116     -1.4405
H               -0.1994     -1.6878     -1.4719
H               -0.4372     -0.0706     -2.2579
H                1.1993     -0.5485     -1.6447
C                0.1821     -0.0365      2.3647
H                0.5199     -1.7078      0.9872
O                3.3283      0.8743      0.2125
C                4.0111     -0.1077     -0.4948
H                4.1447     -1.0259      0.1437
H                3.4194     -0.4078     -1.4058
C                5.3673      0.4246     -0.9154
H                5.9669      0.7190     -0.0216
H                5.9200     -0.3633     -1.4801
H                5.2472      1.3223     -1.5671
H                2.0208      0.2266      0.5604
H                0.9308     -0.4975      3.0558
H                0.3615      1.0676      2.3354
H               -0.8376     -0.1985      2.8020
22
E[rel] = 309.855 kJ  R.C. =  2.500 Angstrom
Br              -2.5213     -0.0651     -0.0687
C               -0.0213     -0.0651     -0.0687
H               -0.1860      1.0280     -0.0687
C                0.3632     -0.7019      1.0725
C                0.1768     -0.6923     -1.4024
H               -0.1472     -1.7611     -1.4020
H               -0.3936     -0.1474     -2.1922
H                1.2658     -0.6536     -1.6664
C                0.2576     -0.0777      2.4039
H                0.6051     -1.7748      1.0496
O                3.2444      1.0217      0.0837
C                4.0026      0.0539     -0.5672
H                4.2315     -0.7951      0.1361
H                3.4275     -0.3656     -1.4404
C                5.2938      0.6753     -1.0628
H                5.8793      1.0903     -0.2084
H                5.9067     -0.0982     -1.5829
H                5.0770      1.5054     -1.7767
H                2.0096      0.2830      0.5075
H                1.0117     -0.5143      3.1054
H                0.4190      1.0280      2.3539
H               -0.7626     -0.2540      2.8323
22
E[rel] = 273.008 kJ  R.C. =  3.000 Angstrom
Br              -2.6898     -0.1162     -0.0165
C                0.3102     -0.1162     -0.0165
H                0.0279      0.9510     -0.0165
C                0.5729     -0.7639      1.1352
C                0.3839     -0.7666     -1.3424
H                0.0247     -1.8242     -1.2945
H               -0.2361     -0.2101     -2.0865
H                1.4445     -0.7688     -1.7046
C                0.4365     -0.1406      2.4669
H                0.8304     -1.8365      1.1332
O                3.2353      1.1474     -0.0929
C                4.0742      0.2055     -0.6808
H                4.4076     -0.5480      0.0864
H                3.5239     -0.3469     -1.4938
C                5.2836      0.9059     -1.2694
H                5.8432      1.4520     -0.4734
H                5.9606      0.1532     -1.7385
H                4.9669      1.6427     -2.0453
H                2.0943      0.3282      0.4334
H                1.2226     -0.5206      3.1654
H                0.5190      0.9734      2.4128
H               -0.5626     -0.3871      2.9103
22
E[rel] = 252.555 kJ  R.C. =  3.500 Angstrom
Br              -2.8515     -0.1839      0.0282
C                0.6485     -0.1839      0.0282
H                0.2159      0.8384      0.0282
C                0.7826     -0.8874      1.1822
C                0.7379     -0.8403     -1.3024
H                0.3990     -1.9036     -1.2517
H                0.0924     -0.2976     -2.0350
H                1.7924     -0.8229     -1.6814
C                0.5909     -0.3008      2.5195
H                1.0720     -1.9541      1.1600
O                3.0741      1.2480     -0.3797
C                4.1740      0.4679     -0.6888
H                4.6007      0.0117      0.2504
H                3.8762     -0.3802     -1.3707
C                5.2347      1.3120     -1.3709
H                5.5547      2.1471     -0.7027
H                6.1211      0.6812     -1.6146
H                4.8336      1.7521     -2.3137
H                2.0920      0.3328      0.2897
H                1.4978     -0.4684      3.1548
H                0.3818      0.7953      2.4754
H               -0.2762     -0.8091      3.0182
22
E[rel] = 241.488 kJ  R.C. =  4.000 Angstrom
Br              -3.1321     -0.1839      0.0282
C                0.8679     -0.1839      0.0282
H                0.4353      0.8384      0.0282
C                1.0020     -0.8874      1.1822
C                0.9573     -0.8403     -1.3024
H                0.6185     -1.9036     -1.2517
H                0.3118     -0.2976     -2.0350
H                2.0118     -0.8229     -1.6814
C                0.8103     -0.3008      2.5195
H                1.2914     -1.9541      1.1600
O                3.2935      1.2480     -0.3797
C                4.3935      0.4679     -0.6888
H                4.8201      0.0117      0.2504
H                4.0956     -0.3802     -1.3707
C                5.4541      1.3120     -1.3709
H                5.7741      2.1471     -0.7027
H                6.3406      0.6812     -1.6146
H                5.0530      1.7521     -2.3137
H                2.3114      0.3328      0.2897
H                1.7172     -0.4684      3.1548
H                0.6012      0.7953      2.4754
H               -0.0568     -0.8091      3.0182
22
E[rel] = 226.456 kJ  R.C. =  2.000 Angstrom
Br              -3.6186     -0.3342     -0.0919
C                1.3081     -0.3342     -0.0919
H                0.7146      0.6034     -0.0919
C                1.4700     -1.0672      1.0369
C                1.6400     -0.8551     -1.4411
H                1.7637     -1.9658     -1.4362
H                0.8288     -0.5887     -2.1641
H                2.5944     -0.3976     -1.8097
C                1.0296     -0.6199      2.3694
H                1.9631     -2.0571      1.0000
O                3.5183      1.5232     -0.1226
C                4.7614      0.9432     -0.3130
H                5.1491      0.5278      0.6607
H                4.6843      0.0866     -1.0420
C                5.7350      1.9769     -0.8475
H                5.8329      2.8260     -0.1301
H                6.7373      1.5105     -0.9968
H                5.3744      2.3818     -1.8227
H                2.6404      0.4130      0.3744
H                1.8916     -0.6223      3.0847
H                0.5872      0.4065      2.3468
H                0.2567     -1.3310      2.7619
22
E[rel] = 180.258 kJ  R.C. =  2.100 Angstrom
Br              -3.6846     -0.3494     -0.2264
C                1.1850     -0.3494     -0.2264
H                0.6302      0.6066     -0.2264
C                1.4393     -1.0294      0.9003
C                1.5680     -0.8117     -1.5764
H                1.7646     -1.9127     -1.6009
H                0.7567     -0.5823     -2.3104
H                2.4976     -0.2823     -1.9114
C                0.9968     -0.5935      2.2390
H                1.9658     -2.0002      0.8671
O                3.7905      1.5318      0.4973
C                4.8602      0.9224     -0.1699
H                5.2734      0.0839      0.4548
H                4.5063      0.4932     -1.1483
C                5.9313      1.9661     -0.4185
H                6.2871      2.3961      0.5481
H                6.7942      1.4958     -0.9470
H                5.5300      2.7961     -1.0477
H                2.8500      0.5073      0.6585
H                1.8743     -0.5204      2.9306
H                0.4881      0.4016      2.2074
H                0.2821     -1.3408      2.6667
22
E[rel] = 124.866 kJ  R.C. =  2.200 Angstrom
Br              -3.6832     -0.3518     -0.2302
C                1.1828     -0.3518     -0.2302
H                0.6282      0.6045     -0.2302
C                1.4374     -1.0310      0.8968
C                1.5666     -0.8152     -1.5795
H                1.7637     -1.9160     -1.6029
H                0.7559     -0.5857     -2.3143
H                2.4971     -0.2873     -1.9143
C                0.9967     -0.5935      2.2356
H                1.9647     -2.0014      0.8646
O                3.7866      1.5339      0.5056
C                4.8592      0.9275     -0.1602
H                5.2717      0.0882      0.4639
H                4.5085      0.5000     -1.1404
C                5.9293      1.9734     -0.4033
H                6.2818      2.4016      0.5653
H                6.7943      1.5056     -0.9305
H                5.5284      2.8042     -1.0316
H                2.9140      0.5812      0.6509
H                1.8751     -0.5199      2.9261
H                0.4883      0.4017      2.2037
H                0.2824     -1.3402      2.6649
22
E[rel] = 70.858 kJ  R.C. =  2.300 Angstrom
Br              -3.6062     -0.4358     -0.3106
C                1.1736     -0.4358     -0.3106
H                0.6288      0.5248     -0.3106
C                1.4360     -1.0939      0.8252
C                1.5795     -0.9295     -1.6423
H                1.7960     -2.0264     -1.6316
H                0.7683     -0.7346     -2.3887
H                2.4983     -0.3908     -1.9877
C                1.0355     -0.6129      2.1616
H                1.9774     -2.0564      0.8117
O                3.6153      1.6418      0.6980
C                4.7647      1.1716      0.0223
H                5.2201      0.3201      0.5983
H                4.4702      0.7991     -0.9976
C                5.7438      2.3202     -0.0912
H                6.0256      2.6944      0.9219
H                6.6630      1.9709     -0.6188
H                5.2984      3.1675     -0.6651
H                2.8681      0.7039      0.7416
H                1.9367     -0.5186      2.8193
H                0.5260      0.3811      2.1129
H                0.3345     -1.3458      2.6361
22
E[rel] = 25.456 kJ  R.C. =  2.400 Angstrom
Br              -3.5964     -0.4554     -0.3174
C                1.1709     -0.4554     -0.3174
H                0.6343      0.5080     -0.3174
C                1.4508     -1.1088      0.8148
C                1.5835     -0.9468     -1.6459
H                1.7944     -2.0432     -1.6387
H                0.7784     -0.7576     -2.3978
H                2.5054     -0.4043     -1.9831
C                1.0687     -0.6266      2.1579
H                1.9955     -2.0675      0.7985
O                3.5906      1.6597      0.7325
C                4.7385      1.2308      0.0222
H                5.2168      0.3725      0.5651
H                4.4362      0.8876     -1.0039
C                5.6898      2.4020     -0.0693
H                5.9811      2.7475      0.9531
H                6.6088      2.0870     -0.6217
H                5.2153      3.2554     -0.6065
H                2.9181      0.7896      0.7583
H                1.9785     -0.5154      2.7983
H                0.5460      0.3591      2.1165
H                0.3901     -1.3658      2.6510
22
E[rel] =  0.000 kJ  R.C. =  2.500 Angstrom
Br              -3.6212     -0.4362     -0.2798
C                1.1573     -0.4362     -0.2798
H                0.6166      0.5274     -0.2798
C                1.4520     -1.0900      0.8511
C                1.5534     -0.9190     -1.6191
H                1.7399     -2.0223     -1.6278
H                0.7512     -0.7037     -2.3681
H                2.4898     -0.3988     -1.9472
C                1.0831     -0.6082      2.1955
H                1.9969     -2.0510      0.8284
O                3.6553      1.6226      0.6568
C                4.7728      1.1639     -0.0838
H                5.2523      0.3016      0.4554
H                4.4354      0.8131     -1.0985
C                5.7420      2.3210     -0.2132
H                6.0684      2.6698      0.7949
H                6.6378      1.9917     -0.7902
H                5.2601      3.1755     -0.7465
H                3.0258      0.8475      0.7124
H                2.0024     -0.4628      2.8189
H                0.5275      0.3616      2.1536
H                0.4349     -1.3642      2.7076
