2107
Dyn
72
65
0.156862750649452
0.156862750649452
0.0392156876623631
C(1)
1.46200001239777
0.487333327531815
0.310000002384186
0.180000007152557
0.0350000001490116
-3.869
-2.516
1.797
C(2)
1.46200001239777
0.487333327531815
0.310000002384186
0.180000007152557
0.0350000001490116
-3.661
-1.263
2.410
C(3)
1.46200001239777
0.487333327531815
0.310000002384186
0.180000007152557
0.0350000001490116
-4.112
-1.027
3.722
C(4)
1.46200001239777
0.487333327531815
0.310000002384186
0.180000007152557
0.0350000001490116
-4.778
-2.069
4.375
C(5)
1.46200001239777
0.487333327531815
0.310000002384186
0.180000007152557
0.0350000001490116
-4.988
-3.300
3.768
C(6)
1.46200001239777
0.487333327531815
0.310000002384186
0.180000007152557
0.0350000001490116
-4.540
-3.554
2.469
C(7)
1.46200001239777
0.487333327531815
0.310000002384186
0.180000007152557
0.0350000001490116
-3.372
-2.765
0.415
C(8)
1.46200001239777
0.487333327531815
0.310000002384186
0.180000007152557
0.0350000001490116
-2.484
-1.751
-0.218
C(9)
1.46200001239777
0.487333327531815
0.310000002384186
0.180000007152557
0.0350000001490116
-2.260
-0.500
0.383
C(10)
1.46200001239777
0.487333327531815
0.310000002384186
0.180000007152557
0.0350000001490116
-2.948
-0.186
1.664
C(11)
1.46200001239777
0.487333327531815
0.310000002384186
0.180000007152557
0.0350000001490116
-1.869
-2.069
-1.437
C(12)
1.46200001239777
0.487333327531815
0.310000002384186
0.180000007152557
0.0350000001490116
-1.045
-1.101
-2.021
C(13)
1.46200001239777
0.487333327531815
0.310000002384186
0.180000007152557
0.0350000001490116
-0.776
0.137
-1.434
C(14)
1.46200001239777
0.487333327531815
0.310000002384186
0.180000007152557
0.0350000001490116
-1.397
0.449
-0.207
C(15)
1.46200001239777
0.487333327531815
0.310000002384186
0.180000007152557
0.0350000001490116
0.068
1.134
-2.116
C(16)
1.46200001239777
0.487333327531815
0.310000002384186
0.180000007152557
0.0350000001490116
0.450
2.337
-1.360
C(17)
1.46200001239777
0.487333327531815
0.310000002384186
0.180000007152557
0.0350000001490116
0.165
2.216
0.132
N(18)
1.39199995994568
0.46399998664856
0.200000002980232
0.200000002980232
0.800000011920929
-1.147
1.678
0.396
C(19)
1.46200001239777
0.487333327531815
0.310000002384186
0.180000007152557
0.0350000001490116
1.123
0.713
-3.145
C(20)
1.46200001239777
0.487333327531815
0.310000002384186
0.180000007152557
0.0350000001490116
1.781
1.862
-3.908
C(21)
1.46200001239777
0.487333327531815
0.310000002384186
0.180000007152557
0.0350000001490116
2.013
3.034
-3.272
C(22)
1.46200001239777
0.487333327531815
0.310000002384186
0.180000007152557
0.0350000001490116
1.606
3.230
-1.820
O(23)
1.33299994468689
0.44433331489563
0.800000011920929
0.200000002980232
0.200000002980232
2.242
1.561
-5.168
C(24)
1.46200001239777
0.487333327531815
0.310000002384186
0.180000007152557
0.0350000001490116
1.579
2.230
-6.259
O(25)
1.33299994468689
0.44433331489563
0.800000011920929
0.200000002980232
0.200000002980232
3.186
4.186
-5.205
C(26)
1.46200001239777
0.487333327531815
0.310000002384186
0.180000007152557
0.0350000001490116
2.705
4.183
-3.942
O(27)
1.33299994468689
0.44433331489563
0.800000011920929
0.200000002980232
0.200000002980232
-3.954
0.135
4.410
O(28)
1.33299994468689
0.44433331489563
0.800000011920929
0.200000002980232
0.200000002980232
-4.758
-4.783
1.925
O(29)
1.33299994468689
0.44433331489563
0.800000011920929
0.200000002980232
0.200000002980232
-3.684
-3.793
-0.184
O(30)
1.33299994468689
0.44433331489563
0.800000011920929
0.200000002980232
0.200000002980232
-2.904
0.975
2.059
O(31)
1.33299994468689
0.44433331489563
0.800000011920929
0.200000002980232
0.200000002980232
-2.051
-3.260
-2.075
C(32)
1.46200001239777
0.487333327531815
0.310000002384186
0.180000007152557
0.0350000001490116
1.185
1.318
0.731
C(33)
1.46200001239777
0.487333327531815
0.310000002384186
0.180000007152557
0.0350000001490116
2.889
3.159
-0.970
O(34)
1.33299994468689
0.44433331489563
0.800000011920929
0.200000002980232
0.200000002980232
2.794
5.258
-3.363
O(35)
1.33299994468689
0.44433331489563
0.800000011920929
0.200000002980232
0.200000002980232
-0.635
2.377
-2.305
C(36)
1.46200001239777
0.487333327531815
0.310000002384186
0.180000007152557
0.0350000001490116
2.115
-0.116
-2.403
C(37)
1.46200001239777
0.487333327531815
0.310000002384186
0.180000007152557
0.0350000001490116
2.748
-0.624
-1.493
C(38)
1.46200001239777
0.487333327531815
0.310000002384186
0.180000007152557
0.0350000001490116
2.042
0.462
0.888
C(39)
1.46200001239777
0.487333327531815
0.310000002384186
0.180000007152557
0.0350000001490116
3.050
-0.565
0.888
C(40)
1.46200001239777
0.487333327531815
0.310000002384186
0.180000007152557
0.0350000001490116
3.404
-1.108
-0.301
H(58)
0.777999997138977
0.259333342313766
0.300000011920929
0.800000011920929
0.800000011920929
-5.143
-1.909
5.403
H(57)
0.777999997138977
0.259333342313766
0.300000011920929
0.800000011920929
0.800000011920929
-5.513
-4.093
4.324
H(59)
0.777999997138977
0.259333342313766
0.300000011920929
0.800000011920929
0.800000011920929
-0.610
-1.368
-2.992
H(41)
0.777999997138977
0.259333342313766
0.300000011920929
0.800000011920929
0.800000011920929
0.225
3.219
0.611
H(44)
0.777999997138977
0.259333342313766
0.300000011920929
0.800000011920929
0.800000011920929
-1.424
1.734
1.377
H(42)
0.777999997138977
0.259333342313766
0.300000011920929
0.800000011920929
0.800000011920929
0.615
0.094
-3.916
H(43)
0.777999997138977
0.259333342313766
0.300000011920929
0.800000011920929
0.800000011920929
1.203
4.265
-1.718
H(49)
0.777999997138977
0.259333342313766
0.300000011920929
0.800000011920929
0.800000011920929
1.781
3.310
-6.350
H(50)
0.777999997138977
0.259333342313766
0.300000011920929
0.800000011920929
0.800000011920929
0.474
2.213
-6.134
H(51)
0.777999997138977
0.259333342313766
0.300000011920929
0.800000011920929
0.800000011920929
2.004
1.854
-7.219
H(45)
0.777999997138977
0.259333342313766
0.300000011920929
0.800000011920929
0.800000011920929
3.533
5.047
-5.458
H(46)
0.777999997138977
0.259333342313766
0.300000011920929
0.800000011920929
0.800000011920929
-3.534
0.846
3.910
H(47)
0.777999997138977
0.259333342313766
0.300000011920929
0.800000011920929
0.800000011920929
-5.212
-5.336
2.582
H(48)
0.777999997138977
0.259333342313766
0.300000011920929
0.800000011920929
0.800000011920929
-1.533
-3.255
-2.896
H(52)
0.777999997138977
0.259333342313766
0.300000011920929
0.800000011920929
0.800000011920929
3.666
3.877
-1.319
H(53)
0.777999997138977
0.259333342313766
0.300000011920929
0.800000011920929
0.800000011920929
3.346
2.145
-1.015
H(54)
0.777999997138977
0.259333342313766
0.300000011920929
0.800000011920929
0.800000011920929
2.699
3.415
0.096
H(55)
0.777999997138977
0.259333342313766
0.300000011920929
0.800000011920929
0.800000011920929
3.517
-0.893
1.829
H(56)
0.777999997138977
0.259333342313766
0.300000011920929
0.800000011920929
0.800000011920929
4.171
-1.896
-0.361
Lp(60)
0.828000009059906
0.275999993085861
0.5
0.400000005960464
0.300000011920929
-1.562
1.941
0.049
Lp(61)
0.828000009059906
0.275999993085861
0.5
0.400000005960464
0.300000011920929
2.815
1.761
-5.150
Lp(62)
0.828000009059906
0.275999993085861
0.5
0.400000005960464
0.300000011920929
2.057
0.995
-5.229
Lp(63)
0.828000009059906
0.275999993085861
0.5
0.400000005960464
0.300000011920929
3.632
3.766
-5.216
Lp(64)
0.828000009059906
0.275999993085861
0.5
0.400000005960464
0.300000011920929
2.665
4.236
-5.486
Lp(65)
0.828000009059906
0.275999993085861
0.5
0.400000005960464
0.300000011920929
-4.505
0.360
4.461
Lp(66)
0.828000009059906
0.275999993085861
0.5
0.400000005960464
0.300000011920929
-3.514
0.020
4.797
Lp(67)
0.828000009059906
0.275999993085861
0.5
0.400000005960464
0.300000011920929
-4.215
-5.039
1.910
Lp(68)
0.828000009059906
0.275999993085861
0.5
0.400000005960464
0.300000011920929
-5.197
-4.696
1.525
Lp(69)
0.828000009059906
0.275999993085861
0.5
0.400000005960464
0.300000011920929
-2.610
-3.232
-2.294
Lp(70)
0.828000009059906
0.275999993085861
0.5
0.400000005960464
0.300000011920929
-1.745
-3.658
-1.745
Lp(71)
0.828000009059906
0.275999993085861
0.5
0.400000005960464
0.300000011920929
-1.148
2.344
-1.997
Lp(72)
0.828000009059906
0.275999993085861
0.5
0.400000005960464
0.300000011920929
-0.426
2.619
-2.812
C(1)-C(2)
-3.869
-2.516
1.797
-3.661
-1.263
2.410
C(1)-C(6)
-3.869
-2.516
1.797
-4.540
-3.554
2.469
C(1)-C(7)
-3.869
-2.516
1.797
-3.372
-2.765
0.415
C(2)-C(3)
-3.661
-1.263
2.410
-4.112
-1.027
3.722
C(2)-C(10)
-3.661
-1.263
2.410
-2.948
-0.186
1.664
C(3)-C(4)
-4.112
-1.027
3.722
-4.778
-2.069
4.375
C(3)-O(27)
-4.112
-1.027
3.722
-3.954
0.135
4.410
C(4)-C(5)
-4.778
-2.069
4.375
-4.988
-3.300
3.768
C(4)-H(58)
-4.778
-2.069
4.375
-5.143
-1.909
5.403
C(5)-C(6)
-4.988
-3.300
3.768
-4.540
-3.554
2.469
C(5)-H(57)
-4.988
-3.300
3.768
-5.513
-4.093
4.324
C(6)-O(28)
-4.540
-3.554
2.469
-4.758
-4.783
1.925
C(7)-C(8)
-3.372
-2.765
0.415
-2.484
-1.751
-0.218
C(7)-O(29)
-3.372
-2.765
0.415
-3.684
-3.793
-0.184
C(8)-C(9)
-2.484
-1.751
-0.218
-2.260
-0.500
0.383
C(8)-C(11)
-2.484
-1.751
-0.218
-1.869
-2.069
-1.437
C(9)-C(10)
-2.260
-0.500
0.383
-2.948
-0.186
1.664
C(9)-C(14)
-2.260
-0.500
0.383
-1.397
0.449
-0.207
C(10)-O(30)
-2.948
-0.186
1.664
-2.904
0.975
2.059
C(11)-C(12)
-1.869
-2.069
-1.437
-1.045
-1.101
-2.021
C(11)-O(31)
-1.869
-2.069
-1.437
-2.051
-3.260
-2.075
C(12)-C(13)
-1.045
-1.101
-2.021
-0.776
0.137
-1.434
C(12)-H(59)
-1.045
-1.101
-2.021
-0.610
-1.368
-2.992
C(13)-C(14)
-0.776
0.137
-1.434
-1.397
0.449
-0.207
C(13)-C(15)
-0.776
0.137
-1.434
0.068
1.134
-2.116
C(14)-N(18)
-1.397
0.449
-0.207
-1.147
1.678
0.396
C(15)-C(16)
0.068
1.134
-2.116
0.450
2.337
-1.360
C(15)-C(19)
0.068
1.134
-2.116
1.123
0.713
-3.145
C(15)-O(35)
0.068
1.134
-2.116
-0.635
2.377
-2.305
C(16)-C(17)
0.450
2.337
-1.360
0.165
2.216
0.132
C(16)-C(22)
0.450
2.337
-1.360
1.606
3.230
-1.820
C(16)-O(35)
0.450
2.337
-1.360
-0.635
2.377
-2.305
C(17)-N(18)
0.165
2.216
0.132
-1.147
1.678
0.396
C(17)-C(32)
0.165
2.216
0.132
1.185
1.318
0.731
C(17)-H(41)
0.165
2.216
0.132
0.225
3.219
0.611
N(18)-H(44)
-1.147
1.678
0.396
-1.424
1.734
1.377
C(19)-C(20)
1.123
0.713
-3.145
1.781
1.862
-3.908
C(19)-C(36)
1.123
0.713
-3.145
2.115
-0.116
-2.403
C(19)-H(42)
1.123
0.713
-3.145
0.615
0.094
-3.916
C(20)-C(21)
1.781
1.862
-3.908
2.013
3.034
-3.272
C(20)-O(23)
1.781
1.862
-3.908
2.242
1.561
-5.168
C(21)-C(22)
2.013
3.034
-3.272
1.606
3.230
-1.820
C(21)-C(26)
2.013
3.034
-3.272
2.705
4.183
-3.942
C(22)-C(33)
1.606
3.230
-1.820
2.889
3.159
-0.970
C(22)-H(43)
1.606
3.230
-1.820
1.203
4.265
-1.718
O(23)-C(24)
2.242
1.561
-5.168
1.579
2.230
-6.259
C(24)-H(49)
1.579
2.230
-6.259
1.781
3.310
-6.350
C(24)-H(50)
1.579
2.230
-6.259
0.474
2.213
-6.134
C(24)-H(51)
1.579
2.230
-6.259
2.004
1.854
-7.219
O(25)-C(26)
3.186
4.186
-5.205
2.705
4.183
-3.942
O(25)-H(45)
3.186
4.186
-5.205
3.533
5.047
-5.458
C(26)-O(34)
2.705
4.183
-3.942
2.794
5.258
-3.363
O(27)-H(46)
-3.954
0.135
4.410
-3.534
0.846
3.910
O(28)-H(47)
-4.758
-4.783
1.925
-5.212
-5.336
2.582
O(31)-H(48)
-2.051
-3.260
-2.075
-1.533
-3.255
-2.896
C(32)-C(38)
1.185
1.318
0.731
2.042
0.462
0.888
C(33)-H(52)
2.889
3.159
-0.970
3.666
3.877
-1.319
C(33)-H(53)
2.889
3.159
-0.970
3.346
2.145
-1.015
C(33)-H(54)
2.889
3.159
-0.970
2.699
3.415
0.096
C(36)-C(37)
2.115
-0.116
-2.403
2.748
-0.624
-1.493
C(37)-C(40)
2.748
-0.624
-1.493
3.404
-1.108
-0.301
C(38)-C(39)
2.042
0.462
0.888
3.050
-0.565
0.888
C(39)-C(40)
3.050
-0.565
0.888
3.404
-1.108
-0.301
C(39)-H(55)
3.050
-0.565
0.888
3.517
-0.893
1.829
C(40)-H(56)
3.404
-1.108
-0.301
4.171
-1.896
-0.361
