2107
Edit1
45
47
0.250980406999588
0
0
C(1)
1.46200001239777
0.365500003099442
0.310000002384186
0.180000007152557
0.0350000001490116
-3.949
0.014
-0.678
C(2)
1.46200001239777
0.365500003099442
0.310000002384186
0.180000007152557
0.0350000001490116
-2.595
-0.283
-0.367
C(3)
1.46200001239777
0.365500003099442
0.310000002384186
0.180000007152557
0.0350000001490116
-1.618
0.747
-0.395
C(4)
1.46200001239777
0.365500003099442
0.310000002384186
0.180000007152557
0.0350000001490116
-1.994
2.073
-0.735
C(5)
1.46200001239777
0.365500003099442
0.310000002384186
0.180000007152557
0.0350000001490116
-3.348
2.370
-1.046
C(6)
1.46200001239777
0.365500003099442
0.310000002384186
0.180000007152557
0.0350000001490116
-4.325
1.340
-1.017
C(7)
1.46200001239777
0.365500003099442
0.310000002384186
0.180000007152557
0.0350000001490116
-0.263
0.447
-0.096
N(8)
1.39199995994568
0.34799998998642
0.200000002980232
0.200000002980232
0.800000011920929
0.674
1.430
-0.135
C(9)
1.46200001239777
0.365500003099442
0.310000002384186
0.180000007152557
0.0350000001490116
0.341
2.801
-0.476
C(10)
1.46200001239777
0.365500003099442
0.310000002384186
0.180000007152557
0.0350000001490116
-1.015
3.100
-0.775
O(11)
1.33299994468689
0.333249986171722
0.800000011920929
0.200000002980232
0.200000002980232
-5.618
1.626
-1.302
O(12)
1.33299994468689
0.333249986171722
0.800000011920929
0.200000002980232
0.200000002980232
-4.883
-0.967
-0.639
C(13)
1.46200001239777
0.365500003099442
0.310000002384186
0.180000007152557
0.0350000001490116
0.111
-0.981
0.250
C(14)
1.46200001239777
0.365500003099442
0.310000002384186
0.180000007152557
0.0350000001490116
-6.125
2.584
-0.413
C(18)
1.46200001239777
0.365500003099442
0.310000002384186
0.180000007152557
0.0350000001490116
-5.487
-1.128
-1.894
C(22)
1.46200001239777
0.365500003099442
0.310000002384186
0.180000007152557
0.0350000001490116
1.582
-1.196
0.553
C(23)
1.46200001239777
0.365500003099442
0.310000002384186
0.180000007152557
0.0350000001490116
2.056
-2.491
0.891
C(24)
1.46200001239777
0.365500003099442
0.310000002384186
0.180000007152557
0.0350000001490116
3.435
-2.693
1.162
C(25)
1.46200001239777
0.365500003099442
0.310000002384186
0.180000007152557
0.0350000001490116
4.340
-1.601
1.096
C(26)
1.46200001239777
0.365500003099442
0.310000002384186
0.180000007152557
0.0350000001490116
3.866
-0.306
0.758
C(27)
1.46200001239777
0.365500003099442
0.310000002384186
0.180000007152557
0.0350000001490116
2.487
-0.103
0.486
O(28)
1.33299994468689
0.333249986171722
0.800000011920929
0.200000002980232
0.200000002980232
4.731
0.734
0.683
O(29)
1.33299994468689
0.333249986171722
0.800000011920929
0.200000002980232
0.200000002980232
5.658
-1.797
1.344
C(30)
1.46200001239777
0.365500003099442
0.310000002384186
0.180000007152557
0.0350000001490116
4.728
1.293
-0.603
C(34)
1.46200001239777
0.365500003099442
0.310000002384186
0.180000007152557
0.0350000001490116
6.432
-1.444
0.229
O(38)
1.33299994468689
0.333249986171722
0.800000011920929
0.200000002980232
0.200000002980232
-0.696
-1.880
0.272
H(45)
0.777999997138977
0.194499999284744
0.300000011920929
0.800000011920929
0.800000011920929
-2.302
-1.313
-0.113
H(44)
0.777999997138977
0.194499999284744
0.300000011920929
0.800000011920929
0.800000011920929
-3.637
3.396
-1.318
H(42)
0.777999997138977
0.194499999284744
0.300000011920929
0.800000011920929
0.800000011920929
1.115
3.582
-0.511
H(43)
0.777999997138977
0.194499999284744
0.300000011920929
0.800000011920929
0.800000011920929
-1.304
4.126
-1.047
H(15)
0.777999997138977
0.194499999284744
0.300000011920929
0.800000011920929
0.800000011920929
-6.043
2.148
0.606
H(16)
0.777999997138977
0.194499999284744
0.300000011920929
0.800000011920929
0.800000011920929
-7.199
2.717
-0.664
H(17)
0.777999997138977
0.194499999284744
0.300000011920929
0.800000011920929
0.800000011920929
-5.456
3.469
-0.482
H(19)
0.777999997138977
0.194499999284744
0.300000011920929
0.800000011920929
0.800000011920929
-6.236
-1.942
-1.786
H(20)
0.777999997138977
0.194499999284744
0.300000011920929
0.800000011920929
0.800000011920929
-4.689
-1.461
-2.592
H(21)
0.777999997138977
0.194499999284744
0.300000011920929
0.800000011920929
0.800000011920929
-6.016
-0.177
-2.119
H(41)
0.777999997138977
0.194499999284744
0.300000011920929
0.800000011920929
0.800000011920929
1.357
-3.339
0.933
H(39)
0.777999997138977
0.194499999284744
0.300000011920929
0.800000011920929
0.800000011920929
3.804
-3.698
1.415
H(40)
0.777999997138977
0.194499999284744
0.300000011920929
0.800000011920929
0.800000011920929
2.121
0.898
0.215
H(31)
0.777999997138977
0.194499999284744
0.300000011920929
0.800000011920929
0.800000011920929
3.691
1.641
-0.797
H(32)
0.777999997138977
0.194499999284744
0.300000011920929
0.800000011920929
0.800000011920929
4.972
0.470
-1.309
H(33)
0.777999997138977
0.194499999284744
0.300000011920929
0.800000011920929
0.800000011920929
5.405
2.173
-0.570
H(35)
0.777999997138977
0.194499999284744
0.300000011920929
0.800000011920929
0.800000011920929
7.492
-1.630
0.505
H(36)
0.777999997138977
0.194499999284744
0.300000011920929
0.800000011920929
0.800000011920929
6.285
-0.354
0.070
H(37)
0.777999997138977
0.194499999284744
0.300000011920929
0.800000011920929
0.800000011920929
6.144
-2.136
-0.591
C(1)-C(2)
-3.949
0.014
-0.678
-2.595
-0.283
-0.367
C(1)-C(6)
-3.949
0.014
-0.678
-4.325
1.340
-1.017
C(1)-O(12)
-3.949
0.014
-0.678
-4.883
-0.967
-0.639
C(2)-C(3)
-2.595
-0.283
-0.367
-1.618
0.747
-0.395
C(2)-H(45)
-2.595
-0.283
-0.367
-2.302
-1.313
-0.113
C(3)-C(4)
-1.618
0.747
-0.395
-1.994
2.073
-0.735
C(3)-C(7)
-1.618
0.747
-0.395
-0.263
0.447
-0.096
C(4)-C(5)
-1.994
2.073
-0.735
-3.348
2.370
-1.046
C(4)-C(10)
-1.994
2.073
-0.735
-1.015
3.100
-0.775
C(5)-C(6)
-3.348
2.370
-1.046
-4.325
1.340
-1.017
C(5)-H(44)
-3.348
2.370
-1.046
-3.637
3.396
-1.318
C(6)-O(11)
-4.325
1.340
-1.017
-5.618
1.626
-1.302
C(7)-N(8)
-0.263
0.447
-0.096
0.674
1.430
-0.135
C(7)-C(13)
-0.263
0.447
-0.096
0.111
-0.981
0.250
N(8)-C(9)
0.674
1.430
-0.135
0.341
2.801
-0.476
C(9)-C(10)
0.341
2.801
-0.476
-1.015
3.100
-0.775
C(9)-H(42)
0.341
2.801
-0.476
1.115
3.582
-0.511
C(10)-H(43)
-1.015
3.100
-0.775
-1.304
4.126
-1.047
O(11)-C(14)
-5.618
1.626
-1.302
-6.125
2.584
-0.413
O(12)-C(18)
-4.883
-0.967
-0.639
-5.487
-1.128
-1.894
C(13)-C(22)
0.111
-0.981
0.250
1.582
-1.196
0.553
C(13)-O(38)
0.111
-0.981
0.250
-0.696
-1.880
0.272
C(14)-H(15)
-6.125
2.584
-0.413
-6.043
2.148
0.606
C(14)-H(16)
-6.125
2.584
-0.413
-7.199
2.717
-0.664
C(14)-H(17)
-6.125
2.584
-0.413
-5.456
3.469
-0.482
C(18)-H(19)
-5.487
-1.128
-1.894
-6.236
-1.942
-1.786
C(18)-H(20)
-5.487
-1.128
-1.894
-4.689
-1.461
-2.592
C(18)-H(21)
-5.487
-1.128
-1.894
-6.016
-0.177
-2.119
C(22)-C(23)
1.582
-1.196
0.553
2.056
-2.491
0.891
C(22)-C(27)
1.582
-1.196
0.553
2.487
-0.103
0.486
C(23)-C(24)
2.056
-2.491
0.891
3.435
-2.693
1.162
C(23)-H(41)
2.056
-2.491
0.891
1.357
-3.339
0.933
C(24)-C(25)
3.435
-2.693
1.162
4.340
-1.601
1.096
C(24)-H(39)
3.435
-2.693
1.162
3.804
-3.698
1.415
C(25)-C(26)
4.340
-1.601
1.096
3.866
-0.306
0.758
C(25)-O(29)
4.340
-1.601
1.096
5.658
-1.797
1.344
C(26)-C(27)
3.866
-0.306
0.758
2.487
-0.103
0.486
C(26)-O(28)
3.866
-0.306
0.758
4.731
0.734
0.683
C(27)-H(40)
2.487
-0.103
0.486
2.121
0.898
0.215
O(28)-C(30)
4.731
0.734
0.683
4.728
1.293
-0.603
O(29)-C(34)
5.658
-1.797
1.344
6.432
-1.444
0.229
C(30)-H(31)
4.728
1.293
-0.603
3.691
1.641
-0.797
C(30)-H(32)
4.728
1.293
-0.603
4.972
0.470
-1.309
C(30)-H(33)
4.728
1.293
-0.603
5.405
2.173
-0.570
C(34)-H(35)
6.432
-1.444
0.229
7.492
-1.630
0.505
C(34)-H(36)
6.432
-1.444
0.229
6.285
-0.354
0.070
C(34)-H(37)
6.432
-1.444
0.229
6.144
-2.136
-0.591
