2107
Txol
113
68
0.0784313753247261
0.196078434586525
0.117647059261799
C(1)
1.46200001239777
0.487333327531815
0.310000002384186
0.180000007152557
0.0350000001490116
0.781
1.671
-0.591
O(2)
1.33299994468689
0.44433331489563
0.800000011920929
0.200000002980232
0.200000002980232
-0.657
0.984
1.693
C(3)
1.46200001239777
0.487333327531815
0.310000002384186
0.180000007152557
0.0350000001490116
2.770
-1.451
2.252
C(4)
1.46200001239777
0.487333327531815
0.310000002384186
0.180000007152557
0.0350000001490116
2.369
-1.662
0.757
C(5)
1.46200001239777
0.487333327531815
0.310000002384186
0.180000007152557
0.0350000001490116
3.558
-1.810
-0.251
C(6)
1.46200001239777
0.487333327531815
0.310000002384186
0.180000007152557
0.0350000001490116
4.324
-0.478
-0.515
C(7)
1.46200001239777
0.487333327531815
0.310000002384186
0.180000007152557
0.0350000001490116
3.769
0.969
-0.418
C(8)
1.46200001239777
0.487333327531815
0.310000002384186
0.180000007152557
0.0350000001490116
1.545
1.411
0.696
C(9)
1.46200001239777
0.487333327531815
0.310000002384186
0.180000007152557
0.0350000001490116
0.661
1.397
1.936
C(10)
1.46200001239777
0.487333327531815
0.310000002384186
0.180000007152557
0.0350000001490116
1.208
0.492
3.061
C(11)
1.46200001239777
0.487333327531815
0.310000002384186
0.180000007152557
0.0350000001490116
2.654
-0.020
2.896
C(12)
1.46200001239777
0.487333327531815
0.310000002384186
0.180000007152557
0.0350000001490116
3.519
1.061
2.183
C(13)
1.46200001239777
0.487333327531815
0.310000002384186
0.180000007152557
0.0350000001490116
2.884
1.214
0.795
C(14)
1.46200001239777
0.487333327531815
0.310000002384186
0.180000007152557
0.0350000001490116
-1.437
2.050
1.481
C(15)
1.46200001239777
0.487333327531815
0.310000002384186
0.180000007152557
0.0350000001490116
-2.903
1.658
1.293
C(16)
1.46200001239777
0.487333327531815
0.310000002384186
0.180000007152557
0.0350000001490116
-3.567
2.294
0.050
N(17)
1.39199995994568
0.46399998664856
0.200000002980232
0.200000002980232
0.800000011920929
-4.997
2.046
0.094
C(18)
1.46200001239777
0.487333327531815
0.310000002384186
0.180000007152557
0.0350000001490116
-5.826
2.204
-0.997
C(19)
1.46200001239777
0.487333327531815
0.310000002384186
0.180000007152557
0.0350000001490116
-5.244
2.590
-2.340
C(20)
1.46200001239777
0.487333327531815
0.310000002384186
0.180000007152557
0.0350000001490116
-5.364
3.910
-2.782
C(21)
1.46200001239777
0.487333327531815
0.310000002384186
0.180000007152557
0.0350000001490116
-4.791
4.282
-3.000
C(22)
1.46200001239777
0.487333327531815
0.310000002384186
0.180000007152557
0.0350000001490116
-4.118
3.334
-4.773
C(23)
1.46200001239777
0.487333327531815
0.310000002384186
0.180000007152557
0.0350000001490116
-4.019
2.011
-4.335
C(24)
1.46200001239777
0.487333327531815
0.310000002384186
0.180000007152557
0.0350000001490116
-4.585
1.634
-3.116
O(25)
1.33299994468689
0.44433331489563
0.800000011920929
0.200000002980232
0.200000002980232
-7.050
2.041
-0.872
C(26)
1.46200001239777
0.487333327531815
0.310000002384186
0.180000007152557
0.0350000001490116
-3.306
3.779
-0.074
O(27)
1.33299994468689
0.44433331489563
0.800000011920929
0.200000002980232
0.200000002980232
-3.074
0.250
1.219
O(28)
1.33299994468689
0.44433331489563
0.800000011920929
0.200000002980232
0.200000002980232
-1.044
3.193
1.429
O(29)
1.33299994468689
0.44433331489563
0.800000011920929
0.200000002980232
0.200000002980232
5.490
-0.560
-0.844
C(30)
1.46200001239777
0.487333327531815
0.310000002384186
0.180000007152557
0.0350000001490116
1.073
-2.480
0.523
C(31)
1.46200001239777
0.487333327531815
0.310000002384186
0.180000007152557
0.0350000001490116
0.674
-2.643
-0.954
C(32)
1.46200001239777
0.487333327531815
0.310000002384186
0.180000007152557
0.0350000001490116
1.630
-1.995
-1.963
C(33)
1.46200001239777
0.487333327531815
0.310000002384186
0.180000007152557
0.0350000001490116
3.096
-2.306
-1.657
C(34)
1.46200001239777
0.487333327531815
0.310000002384186
0.180000007152557
0.0350000001490116
1.139
-4.450
0.305
O(35)
1.33299994468689
0.44433331489563
0.800000011920929
0.200000002980232
0.200000002980232
0.695
-4.045
-0.961
C(36)
1.46200001239777
0.487333327531815
0.310000002384186
0.180000007152557
0.0350000001490116
4.647
-2.798
0.263
O(37)
1.33299994468689
0.44433331489563
0.800000011920929
0.200000002980232
0.200000002980232
3.294
-3.705
-1.812
O(38)
1.33299994468689
0.44433331489563
0.800000011920929
0.200000002980232
0.200000002980232
3.153
-0.163
4.219
C(39)
1.46200001239777
0.487333327531815
0.310000002384186
0.180000007152557
0.0350000001490116
3.495
2.442
2.891
C(40)
1.46200001239777
0.487333327531815
0.310000002384186
0.180000007152557
0.0350000001490116
5.024
0.685
2.247
O(41)
1.33299994468689
0.44433331489563
0.800000011920929
0.200000002980232
0.200000002980232
2.097
-2.367
3.074
O(42)
1.33299994468689
0.44433331489563
0.800000011920929
0.200000002980232
0.200000002980232
0.018
-1.967
1.291
O(43)
1.33299994468689
0.44433331489563
0.800000011920929
0.200000002980232
0.200000002980232
4.826
1.888
-0.473
C(44)
1.46200001239777
0.487333327531815
0.310000002384186
0.180000007152557
0.0350000001490116
4.352
3.112
-0.733
O(45)
1.33299994468689
0.44433331489563
0.800000011920929
0.200000002980232
0.200000002980232
5.069
4.092
-0.734
C(46)
1.46200001239777
0.487333327531815
0.310000002384186
0.180000007152557
0.0350000001490116
2.875
3.231
-1.043
C(47)
1.46200001239777
0.487333327531815
0.310000002384186
0.180000007152557
0.0350000001490116
-3.855
4.683
0.843
O(48)
1.33299994468689
0.44433331489563
0.800000011920929
0.200000002980232
0.200000002980232
-1.294
-3.140
2.670
C(49)
1.46200001239777
0.487333327531815
0.310000002384186
0.180000007152557
0.0350000001490116
-1.541
-3.568
0.346
C(50)
1.46200001239777
0.487333327531815
0.310000002384186
0.180000007152557
0.0350000001490116
-0.868
-2.935
1.553
C(51)
1.46200001239777
0.487333327531815
0.310000002384186
0.180000007152557
0.0350000001490116
-3.606
6.053
0.737
C(52)
1.46200001239777
0.487333327531815
0.310000002384186
0.180000007152557
0.0350000001490116
2.975
-3.204
3.637
O(53)
1.33299994468689
0.44433331489563
0.800000011920929
0.200000002980232
0.200000002980232
4.096
-3.374
3.148
C(54)
1.46200001239777
0.487333327531815
0.310000002384186
0.180000007152557
0.0350000001490116
2.637
-3.947
4.874
C(55)
1.46200001239777
0.487333327531815
0.310000002384186
0.180000007152557
0.0350000001490116
-2.800
6.539
-0.293
C(56)
1.46200001239777
0.487333327531815
0.310000002384186
0.180000007152557
0.0350000001490116
-2.245
5.650
-1.214
C(57)
1.46200001239777
0.487333327531815
0.310000002384186
0.180000007152557
0.0350000001490116
-2.498
4.281
-1.102
C(58)
1.46200001239777
0.487333327531815
0.310000002384186
0.180000007152557
0.0350000001490116
3.589
-4.757
5.510
C(59)
1.46200001239777
0.487333327531815
0.310000002384186
0.180000007152557
0.0350000001490116
3.254
-5.447
6.679
C(60)
1.46200001239777
0.487333327531815
0.310000002384186
0.180000007152557
0.0350000001490116
1.969
-5.341
7.213
C(61)
1.46200001239777
0.487333327531815
0.310000002384186
0.180000007152557
0.0350000001490116
1.018
-4.529
6.586
C(62)
1.46200001239777
0.487333327531815
0.310000002384186
0.180000007152557
0.0350000001490116
1.349
-3.832
5.426
H(63)
0.777999997138977
0.259333342313766
0.300000011920929
0.800000011920929
0.800000011920929
0.258
2.651
-0.529
H(64)
0.777999997138977
0.259333342313766
0.300000011920929
0.800000011920929
0.800000011920929
0.026
0.875
-0.775
H(65)
0.777999997138977
0.259333342313766
0.300000011920929
0.800000011920929
0.800000011920929
1.378
1.725
-1.521
H(112)
0.777999997138977
0.259333342313766
0.300000011920929
0.800000011920929
0.800000011920929
3.848
-1.676
2.331
H(113)
0.777999997138977
0.259333342313766
0.300000011920929
0.800000011920929
0.800000011920929
1.901
-0.729
0.424
H(104)
0.777999997138977
0.259333342313766
0.300000011920929
0.800000011920929
0.800000011920929
3.232
1.039
-1.387
H(105)
0.777999997138977
0.259333342313766
0.300000011920929
0.800000011920929
0.800000011920929
0.622
2.453
2.292
H(106)
0.777999997138977
0.259333342313766
0.300000011920929
0.800000011920929
0.800000011920929
0.542
-0.381
3.239
H(107)
0.777999997138977
0.259333342313766
0.300000011920929
0.800000011920929
0.800000011920929
1.117
1.070
4.011
H(96)
0.777999997138977
0.259333342313766
0.300000011920929
0.800000011920929
0.800000011920929
-3.426
1.998
2.219
H(95)
0.777999997138977
0.259333342313766
0.300000011920929
0.800000011920929
0.800000011920929
-3.139
1.769
-0.835
H(66)
0.777999997138977
0.259333342313766
0.300000011920929
0.800000011920929
0.800000011920929
-5.497
1.932
0.977
H(89)
0.777999997138977
0.259333342313766
0.300000011920929
0.800000011920929
0.800000011920929
-5.897
4.656
-2.171
H(87)
0.777999997138977
0.259333342313766
0.300000011920929
0.800000011920929
0.800000011920929
-4.864
5.326
-4.346
H(86)
0.777999997138977
0.259333342313766
0.300000011920929
0.800000011920929
0.800000011920929
-3.655
3.633
-5.728
H(85)
0.777999997138977
0.259333342313766
0.300000011920929
0.800000011920929
0.800000011920929
-3.485
1.266
-4.947
H(88)
0.777999997138977
0.259333342313766
0.300000011920929
0.800000011920929
0.800000011920929
-4.520
0.588
-2.775
H(67)
0.777999997138977
0.259333342313766
0.300000011920929
0.800000011920929
0.800000011920929
-3.984
0.075
1.391
H(111)
0.777999997138977
0.259333342313766
0.300000011920929
0.800000011920929
0.800000011920929
-0.368
-2.312
-1.180
H(102)
0.777999997138977
0.259333342313766
0.300000011920929
0.800000011920929
0.800000011920929
1.484
-0.890
-1.954
H(103)
0.777999997138977
0.259333342313766
0.300000011920929
0.800000011920929
0.800000011920929
1.370
-2.335
-2.994
H(108)
0.777999997138977
0.259333342313766
0.300000011920929
0.800000011920929
0.800000011920929
3.720
-1.834
-2.457
H(109)
0.777999997138977
0.259333342313766
0.300000011920929
0.800000011920929
0.800000011920929
0.335
-5.021
0.824
H(110)
0.777999997138977
0.259333342313766
0.300000011920929
0.800000011920929
0.800000011920929
2.177
-4.859
0.282
H(68)
0.777999997138977
0.259333342313766
0.300000011920929
0.800000011920929
0.800000011920929
4.209
-3.727
0.686
H(69)
0.777999997138977
0.259333342313766
0.300000011920929
0.800000011920929
0.800000011920929
5.307
-2.378
1.053
H(70)
0.777999997138977
0.259333342313766
0.300000011920929
0.800000011920929
0.800000011920929
5.350
-3.109
-0.544
H(71)
0.777999997138977
0.259333342313766
0.300000011920929
0.800000011920929
0.800000011920929
2.527
-4.044
-2.240
H(72)
0.777999997138977
0.259333342313766
0.300000011920929
0.800000011920929
0.800000011920929
2.466
-0.554
4.730
H(73)
0.777999997138977
0.259333342313766
0.300000011920929
0.800000011920929
0.800000011920929
2.490
2.881
3.042
H(74)
0.777999997138977
0.259333342313766
0.300000011920929
0.800000011920929
0.800000011920929
4.066
3.197
2.304
H(75)
0.777999997138977
0.259333342313766
0.300000011920929
0.800000011920929
0.800000011920929
3.955
2.397
3.905
H(76)
0.777999997138977
0.259333342313766
0.300000011920929
0.800000011920929
0.800000011920929
5.297
-0.236
1.698
H(77)
0.777999997138977
0.259333342313766
0.300000011920929
0.800000011920929
0.800000011920929
5.356
0.511
3.295
H(78)
0.777999997138977
0.259333342313766
0.300000011920929
0.800000011920929
0.800000011920929
5.692
1.489
1.869
H(79)
0.777999997138977
0.259333342313766
0.300000011920929
0.800000011920929
0.800000011920929
2.592
2.611
-1.922
H(80)
0.777999997138977
0.259333342313766
0.300000011920929
0.800000011920929
0.800000011920929
2.629
4.283
-1.314
H(81)
0.777999997138977
0.259333342313766
0.300000011920929
0.800000011920929
0.800000011920929
2.254
2.989
-0.153
H(94)
0.777999997138977
0.259333342313766
0.300000011920929
0.800000011920929
0.800000011920929
-4.486
4.313
1.666
H(82)
0.777999997138977
0.259333342313766
0.300000011920929
0.800000011920929
0.800000011920929
-2.405
-4.185
0.682
H(83)
0.777999997138977
0.259333342313766
0.300000011920929
0.800000011920929
0.800000011920929
-0.881
-4.253
-0.226
H(84)
0.777999997138977
0.259333342313766
0.300000011920929
0.800000011920929
0.800000011920929
-1.965
-2.790
-0.328
H(92)
0.777999997138977
0.259333342313766
0.300000011920929
0.800000011920929
0.800000011920929
-4.039
6.750
1.472
H(91)
0.777999997138977
0.259333342313766
0.300000011920929
0.800000011920929
0.800000011920929
-2.594
7.619
-0.373
H(90)
0.777999997138977
0.259333342313766
0.300000011920929
0.800000011920929
0.800000011920929
-1.599
6.026
-2.024
H(93)
0.777999997138977
0.259333342313766
0.300000011920929
0.800000011920929
0.800000011920929
-2.059
3.596
-1.845
H(101)
0.777999997138977
0.259333342313766
0.300000011920929
0.800000011920929
0.800000011920929
4.612
-4.859
5.113
H(99)
0.777999997138977
0.259333342313766
0.300000011920929
0.800000011920929
0.800000011920929
4.010
-6.069
7.185
H(98)
0.777999997138977
0.259333342313766
0.300000011920929
0.800000011920929
0.800000011920929
1.705
-5.887
8.133
H(97)
0.777999997138977
0.259333342313766
0.300000011920929
0.800000011920929
0.800000011920929
0.008
-4.435
7.017
H(100)
0.777999997138977
0.259333342313766
0.300000011920929
0.800000011920929
0.800000011920929
0.585
-3.201
4.949
C(1)-C(8)
0.781
1.671
-0.591
1.545
1.411
0.696
O(2)-C(9)
-0.657
0.984
1.693
0.661
1.397
1.936
O(2)-C(14)
-0.657
0.984
1.693
-1.437
2.050
1.481
C(3)-C(4)
2.770
-1.451
2.252
2.369
-1.662
0.757
C(3)-C(11)
2.770
-1.451
2.252
2.654
-0.020
2.896
C(3)-O(41)
2.770
-1.451
2.252
2.097
-2.367
3.074
C(4)-C(5)
2.369
-1.662
0.757
3.558
-1.810
-0.251
C(4)-C(30)
2.369
-1.662
0.757
1.073
-2.480
0.523
C(5)-C(6)
3.558
-1.810
-0.251
4.324
-0.478
-0.515
C(5)-C(33)
3.558
-1.810
-0.251
3.096
-2.306
-1.657
C(5)-C(36)
3.558
-1.810
-0.251
4.647
-2.798
0.263
C(6)-C(7)
4.324
-0.478
-0.515
3.769
0.969
-0.418
C(6)-O(29)
4.324
-0.478
-0.515
5.490
-0.560
-0.844
C(7)-C(13)
3.769
0.969
-0.418
2.884
1.214
0.795
C(7)-O(43)
3.769
0.969
-0.418
4.826
1.888
-0.473
C(8)-C(9)
1.545
1.411
0.696
0.661
1.397
1.936
C(8)-C(13)
1.545
1.411
0.696
2.884
1.214
0.795
C(9)-C(10)
0.661
1.397
1.936
1.208
0.492
3.061
C(10)-C(11)
1.208
0.492
3.061
2.654
-0.020
2.896
C(11)-C(12)
2.654
-0.020
2.896
3.519
1.061
2.183
C(11)-O(38)
2.654
-0.020
2.896
3.153
-0.163
4.219
C(12)-C(13)
3.519
1.061
2.183
2.884
1.214
0.795
C(12)-C(39)
3.519
1.061
2.183
3.495
2.442
2.891
C(12)-C(40)
3.519
1.061
2.183
5.024
0.685
2.247
C(14)-C(15)
-1.437
2.050
1.481
-2.903
1.658
1.293
C(14)-O(28)
-1.437
2.050
1.481
-1.044
3.193
1.429
C(15)-C(16)
-2.903
1.658
1.293
-3.567
2.294
0.050
C(15)-O(27)
-2.903
1.658
1.293
-3.074
0.250
1.219
C(16)-N(17)
-3.567
2.294
0.050
-4.997
2.046
0.094
C(16)-C(26)
-3.567
2.294
0.050
-3.306
3.779
-0.074
N(17)-C(18)
-4.997
2.046
0.094
-5.826
2.204
-0.997
C(18)-C(19)
-5.826
2.204
-0.997
-5.244
2.590
-2.340
C(18)-O(25)
-5.826
2.204
-0.997
-7.050
2.041
-0.872
C(19)-C(20)
-5.244
2.590
-2.340
-5.364
3.910
-2.782
C(19)-C(24)
-5.244
2.590
-2.340
-4.585
1.634
-3.116
C(20)-C(21)
-5.364
3.910
-2.782
-4.791
4.282
-3.000
C(21)-C(22)
-4.791
4.282
-3.000
-4.118
3.334
-4.773
C(22)-C(23)
-4.118
3.334
-4.773
-4.019
2.011
-4.335
C(23)-C(24)
-4.019
2.011
-4.335
-4.585
1.634
-3.116
C(26)-C(47)
-3.306
3.779
-0.074
-3.855
4.683
0.843
C(26)-C(57)
-3.306
3.779
-0.074
-2.498
4.281
-1.102
C(30)-C(31)
1.073
-2.480
0.523
0.674
-2.643
-0.954
C(30)-C(34)
1.073
-2.480
0.523
1.139
-4.450
0.305
C(30)-O(42)
1.073
-2.480
0.523
0.018
-1.967
1.291
C(31)-C(32)
0.674
-2.643
-0.954
1.630
-1.995
-1.963
C(31)-O(35)
0.674
-2.643
-0.954
0.695
-4.045
-0.961
C(32)-C(33)
1.630
-1.995
-1.963
3.096
-2.306
-1.657
C(33)-O(37)
3.096
-2.306
-1.657
3.294
-3.705
-1.812
C(34)-O(35)
1.139
-4.450
0.305
0.695
-4.045
-0.961
O(41)-C(52)
2.097
-2.367
3.074
2.975
-3.204
3.637
O(42)-C(50)
0.018
-1.967
1.291
-0.868
-2.935
1.553
O(43)-C(44)
4.826
1.888
-0.473
4.352
3.112
-0.733
C(44)-O(45)
4.352
3.112
-0.733
5.069
4.092
-0.734
C(44)-C(46)
4.352
3.112
-0.733
2.875
3.231
-1.043
C(47)-C(51)
-3.855
4.683
0.843
-3.606
6.053
0.737
O(48)-C(50)
-1.294
-3.140
2.670
-0.868
-2.935
1.553
C(49)-C(50)
-1.541
-3.568
0.346
-0.868
-2.935
1.553
C(51)-C(55)
-3.606
6.053
0.737
-2.800
6.539
-0.293
C(52)-O(53)
2.975
-3.204
3.637
4.096
-3.374
3.148
C(52)-C(54)
2.975
-3.204
3.637
2.637
-3.947
4.874
C(54)-C(58)
2.637
-3.947
4.874
3.589
-4.757
5.510
C(54)-C(62)
2.637
-3.947
4.874
1.349
-3.832
5.426
C(55)-C(56)
-2.800
6.539
-0.293
-2.245
5.650
-1.214
C(56)-C(57)
-2.245
5.650
-1.214
-2.498
4.281
-1.102
C(58)-C(59)
3.589
-4.757
5.510
3.254
-5.447
6.679
C(59)-C(60)
3.254
-5.447
6.679
1.969
-5.341
7.213
C(60)-C(61)
1.969
-5.341
7.213
1.018
-4.529
6.586
C(61)-C(62)
1.018
-4.529
6.586
1.349
-3.832
5.426
