2107
Edit1
42
44
0.192156866192818
0.223529413342476
0.223529413342476
C(1)
1.46200001239777
0.365500003099442
0.310000002384186
0.180000007152557
0.0350000001490116
-5.557
-0.118
-2.533
C(2)
1.46200001239777
0.365500003099442
0.310000002384186
0.180000007152557
0.0350000001490116
-6.328
0.905
-3.148
C(3)
1.46200001239777
0.365500003099442
0.310000002384186
0.180000007152557
0.0350000001490116
-6.494
2.156
-2.498
C(4)
1.46200001239777
0.365500003099442
0.310000002384186
0.180000007152557
0.0350000001490116
-5.891
2.385
-1.233
C(5)
1.46200001239777
0.365500003099442
0.310000002384186
0.180000007152557
0.0350000001490116
-5.120
1.363
-0.619
C(6)
1.46200001239777
0.365500003099442
0.310000002384186
0.180000007152557
0.0350000001490116
-4.954
0.112
-1.269
O(7)
1.33299994468689
0.333249986171722
0.800000011920929
0.200000002980232
0.200000002980232
-4.193
-0.796
-0.610
C(8)
1.46200001239777
0.365500003099442
0.310000002384186
0.180000007152557
0.0350000001490116
-2.900
-0.299
-0.395
C(11)
1.46200001239777
0.365500003099442
0.310000002384186
0.180000007152557
0.0350000001490116
-2.079
-1.331
0.339
N(12)
1.39199995994568
0.34799998998642
0.200000002980232
0.200000002980232
0.800000011920929
-0.792
-0.944
0.602
O(14)
1.33299994468689
0.333249986171722
0.800000011920929
0.200000002980232
0.200000002980232
-2.518
-2.410
0.657
C(15)
1.46200001239777
0.365500003099442
0.310000002384186
0.180000007152557
0.0350000001490116
0.120
-1.840
1.306
C(16)
1.46200001239777
0.365500003099442
0.310000002384186
0.180000007152557
0.0350000001490116
-0.099
-1.776
2.798
N(17)
1.39199995994568
0.34799998998642
0.200000002980232
0.200000002980232
0.800000011920929
1.044
-0.587
2.720
C(18)
1.46200001239777
0.365500003099442
0.310000002384186
0.180000007152557
0.0350000001490116
1.488
-1.192
1.479
O(19)
1.33299994468689
0.333249986171722
0.800000011920929
0.200000002980232
0.200000002980232
-0.680
-2.214
3.762
C(20)
1.46200001239777
0.365500003099442
0.310000002384186
0.180000007152557
0.0350000001490116
2.152
-0.633
3.654
C(21)
1.46200001239777
0.365500003099442
0.310000002384186
0.180000007152557
0.0350000001490116
1.959
1.470
1.532
S(22)
1.74100005626678
0.435250014066696
0.800000011920929
0.800000011920929
0.300000011920929
1.572
0.190
0.305
C(23)
1.46200001239777
0.365500003099442
0.310000002384186
0.180000007152557
0.0350000001490116
3.346
2.029
1.244
C(27)
1.46200001239777
0.365500003099442
0.310000002384186
0.180000007152557
0.0350000001490116
0.718
2.320
1.770
C(31)
1.46200001239777
0.365500003099442
0.310000002384186
0.180000007152557
0.0350000001490116
3.160
-1.681
3.250
O(32)
1.33299994468689
0.333249986171722
0.800000011920929
0.200000002980232
0.200000002980232
3.078
-2.387
2.274
O(33)
1.33299994468689
0.333249986171722
0.800000011920929
0.200000002980232
0.200000002980232
4.170
-1.703
4.127
K(34)
1.59200000762939
0.398000001907349
0.400000005960464
0.400000005960464
0.400000005960464
5.943
-3.560
3.395
H(42)
0.777999997138977
0.194499999284744
0.300000011920929
0.800000011920929
0.800000011920929
-5.420
-1.084
-3.041
H(39)
0.777999997138977
0.194499999284744
0.300000011920929
0.800000011920929
0.800000011920929
-6.803
0.724
-4.123
H(38)
0.777999997138977
0.194499999284744
0.300000011920929
0.800000011920929
0.800000011920929
-7.099
2.945
-2.970
H(40)
0.777999997138977
0.194499999284744
0.300000011920929
0.800000011920929
0.800000011920929
-6.028
3.352
-0.726
H(41)
0.777999997138977
0.194499999284744
0.300000011920929
0.800000011920929
0.800000011920929
-4.660
1.538
0.365
H(9)
0.777999997138977
0.194499999284744
0.300000011920929
0.800000011920929
0.800000011920929
-3.006
0.599
0.251
H(10)
0.777999997138977
0.194499999284744
0.300000011920929
0.800000011920929
0.800000011920929
-2.451
-0.131
-1.397
H(13)
0.777999997138977
0.194499999284744
0.300000011920929
0.800000011920929
0.800000011920929
-0.479
-0.027
0.311
H(37)
0.777999997138977
0.194499999284744
0.300000011920929
0.800000011920929
0.800000011920929
-0.065
-2.887
0.978
H(36)
0.777999997138977
0.194499999284744
0.300000011920929
0.800000011920929
0.800000011920929
2.243
-1.977
1.703
H(35)
0.777999997138977
0.194499999284744
0.300000011920929
0.800000011920929
0.800000011920929
1.829
-0.205
4.630
H(24)
0.777999997138977
0.194499999284744
0.300000011920929
0.800000011920929
0.800000011920929
4.020
1.215
0.893
H(25)
0.777999997138977
0.194499999284744
0.300000011920929
0.800000011920929
0.800000011920929
3.774
2.480
2.167
H(26)
0.777999997138977
0.194499999284744
0.300000011920929
0.800000011920929
0.800000011920929
3.285
2.814
0.457
H(28)
0.777999997138977
0.194499999284744
0.300000011920929
0.800000011920929
0.800000011920929
-0.193
1.681
1.736
H(29)
0.777999997138977
0.194499999284744
0.300000011920929
0.800000011920929
0.800000011920929
0.639
3.106
0.987
H(30)
0.777999997138977
0.194499999284744
0.300000011920929
0.800000011920929
0.800000011920929
0.779
2.812
2.767
C(1)-C(2)
-5.557
-0.118
-2.533
-6.328
0.905
-3.148
C(1)-C(6)
-5.557
-0.118
-2.533
-4.954
0.112
-1.269
C(1)-H(42)
-5.557
-0.118
-2.533
-5.420
-1.084
-3.041
C(2)-C(3)
-6.328
0.905
-3.148
-6.494
2.156
-2.498
C(2)-H(39)
-6.328
0.905
-3.148
-6.803
0.724
-4.123
C(3)-C(4)
-6.494
2.156
-2.498
-5.891
2.385
-1.233
C(3)-H(38)
-6.494
2.156
-2.498
-7.099
2.945
-2.970
C(4)-C(5)
-5.891
2.385
-1.233
-5.120
1.363
-0.619
C(4)-H(40)
-5.891
2.385
-1.233
-6.028
3.352
-0.726
C(5)-C(6)
-5.120
1.363
-0.619
-4.954
0.112
-1.269
C(5)-H(41)
-5.120
1.363
-0.619
-4.660
1.538
0.365
C(6)-O(7)
-4.954
0.112
-1.269
-4.193
-0.796
-0.610
O(7)-C(8)
-4.193
-0.796
-0.610
-2.900
-0.299
-0.395
C(8)-C(11)
-2.900
-0.299
-0.395
-2.079
-1.331
0.339
C(8)-H(9)
-2.900
-0.299
-0.395
-3.006
0.599
0.251
C(8)-H(10)
-2.900
-0.299
-0.395
-2.451
-0.131
-1.397
C(11)-N(12)
-2.079
-1.331
0.339
-0.792
-0.944
0.602
C(11)-O(14)
-2.079
-1.331
0.339
-2.518
-2.410
0.657
N(12)-C(15)
-0.792
-0.944
0.602
0.120
-1.840
1.306
N(12)-H(13)
-0.792
-0.944
0.602
-0.479
-0.027
0.311
C(15)-C(16)
0.120
-1.840
1.306
-0.099
-1.776
2.798
C(15)-C(18)
0.120
-1.840
1.306
1.488
-1.192
1.479
C(15)-H(37)
0.120
-1.840
1.306
-0.065
-2.887
0.978
C(16)-N(17)
-0.099
-1.776
2.798
1.044
-0.587
2.720
C(16)-O(19)
-0.099
-1.776
2.798
-0.680
-2.214
3.762
N(17)-C(18)
1.044
-0.587
2.720
1.488
-1.192
1.479
N(17)-C(20)
1.044
-0.587
2.720
2.152
-0.633
3.654
C(18)-S(22)
1.488
-1.192
1.479
1.572
0.190
0.305
C(18)-H(36)
1.488
-1.192
1.479
2.243
-1.977
1.703
C(20)-C(21)
2.152
-0.633
3.654
1.959
1.470
1.532
C(20)-C(31)
2.152
-0.633
3.654
3.160
-1.681
3.250
C(20)-H(35)
2.152
-0.633
3.654
1.829
-0.205
4.630
C(21)-S(22)
1.959
1.470
1.532
1.572
0.190
0.305
C(21)-C(23)
1.959
1.470
1.532
3.346
2.029
1.244
C(21)-C(27)
1.959
1.470
1.532
0.718
2.320
1.770
C(23)-H(24)
3.346
2.029
1.244
4.020
1.215
0.893
C(23)-H(25)
3.346
2.029
1.244
3.774
2.480
2.167
C(23)-H(26)
3.346
2.029
1.244
3.285
2.814
0.457
C(27)-H(28)
0.718
2.320
1.770
-0.193
1.681
1.736
C(27)-H(29)
0.718
2.320
1.770
0.639
3.106
0.987
C(27)-H(30)
0.718
2.320
1.770
0.779
2.812
2.767
C(31)-O(32)
3.160
-1.681
3.250
3.078
-2.387
2.274
C(31)-O(33)
3.160
-1.681
3.250
4.170
-1.703
4.127
O(33)-K(34)
4.170
-1.703
4.127
5.943
-3.560
3.395
