2107
Edit1
42
42
0.250980406999588
0
0
C(1)
1.46200001239777
0.365500003099442
0.310000002384186
0.180000007152557
0.0350000001490116
-0.937
3.418
-0.049
O(2)
1.33299994468689
0.333249986171722
0.800000011920929
0.200000002980232
0.200000002980232
-1.509
2.198
0.338
O(3)
1.33299994468689
0.333249986171722
0.800000011920929
0.200000002980232
0.200000002980232
1.176
2.405
0.001
C(4)
1.46200001239777
0.365500003099442
0.310000002384186
0.180000007152557
0.0350000001490116
0.447
3.474
0.541
O(5)
1.33299994468689
0.333249986171722
0.800000011920929
0.200000002980232
0.200000002980232
2.665
0.163
0.323
C(6)
1.46200001239777
0.365500003099442
0.310000002384186
0.180000007152557
0.0350000001490116
3.275
1.364
-0.064
C(7)
1.46200001239777
0.365500003099442
0.310000002384186
0.180000007152557
0.0350000001490116
2.471
2.489
0.531
O(8)
1.33299994468689
0.333249986171722
0.800000011920929
0.200000002980232
0.200000002980232
1.493
-2.186
-0.309
C(9)
1.46200001239777
0.365500003099442
0.310000002384186
0.180000007152557
0.0350000001490116
2.800
-2.174
0.199
C(10)
1.46200001239777
0.365500003099442
0.310000002384186
0.180000007152557
0.0350000001490116
3.434
-0.876
-0.222
C(11)
1.46200001239777
0.365500003099442
0.310000002384186
0.180000007152557
0.0350000001490116
-2.808
2.175
-0.189
C(12)
1.46200001239777
0.365500003099442
0.310000002384186
0.180000007152557
0.0350000001490116
-3.446
0.882
0.244
O(13)
1.33299994468689
0.333249986171722
0.800000011920929
0.200000002980232
0.200000002980232
-2.682
-0.163
-0.294
C(14)
1.46200001239777
0.365500003099442
0.310000002384186
0.180000007152557
0.0350000001490116
-3.297
-1.359
0.101
C(15)
1.46200001239777
0.365500003099442
0.310000002384186
0.180000007152557
0.0350000001490116
-2.496
-2.492
-0.483
O(16)
1.33299994468689
0.333249986171722
0.800000011920929
0.200000002980232
0.200000002980232
-1.195
-2.394
0.031
C(17)
1.46200001239777
0.365500003099442
0.310000002384186
0.180000007152557
0.0350000001490116
-0.463
-3.457
-0.514
C(18)
1.46200001239777
0.365500003099442
0.310000002384186
0.180000007152557
0.0350000001490116
0.917
-3.403
0.083
H(41)
0.777999997138977
0.194499999284744
0.300000011920929
0.800000011920929
0.800000011920929
-1.561
4.220
0.399
H(42)
0.777999997138977
0.194499999284744
0.300000011920929
0.800000011920929
0.800000011920929
-0.865
3.400
-1.158
H(39)
0.777999997138977
0.194499999284744
0.300000011920929
0.800000011920929
0.800000011920929
0.388
3.299
1.637
H(40)
0.777999997138977
0.194499999284744
0.300000011920929
0.800000011920929
0.800000011920929
0.953
4.405
0.209
H(35)
0.777999997138977
0.194499999284744
0.300000011920929
0.800000011920929
0.800000011920929
3.212
1.412
-1.172
H(36)
0.777999997138977
0.194499999284744
0.300000011920929
0.800000011920929
0.800000011920929
4.293
1.363
0.380
H(37)
0.777999997138977
0.194499999284744
0.300000011920929
0.800000011920929
0.800000011920929
2.377
2.336
1.628
H(38)
0.777999997138977
0.194499999284744
0.300000011920929
0.800000011920929
0.800000011920929
2.891
3.461
0.196
H(31)
0.777999997138977
0.194499999284744
0.300000011920929
0.800000011920929
0.800000011920929
3.337
-3.020
-0.280
H(32)
0.777999997138977
0.194499999284744
0.300000011920929
0.800000011920929
0.800000011920929
2.712
-2.200
1.306
H(33)
0.777999997138977
0.194499999284744
0.300000011920929
0.800000011920929
0.800000011920929
4.446
-0.795
0.230
H(34)
0.777999997138977
0.194499999284744
0.300000011920929
0.800000011920929
0.800000011920929
3.370
-0.774
-1.326
H(29)
0.777999997138977
0.194499999284744
0.300000011920929
0.800000011920929
0.800000011920929
-2.704
2.183
-1.295
H(30)
0.777999997138977
0.194499999284744
0.300000011920929
0.800000011920929
0.800000011920929
-3.353
3.027
0.269
H(27)
0.777999997138977
0.194499999284744
0.300000011920929
0.800000011920929
0.800000011920929
-4.459
0.802
-0.206
H(28)
0.777999997138977
0.194499999284744
0.300000011920929
0.800000011920929
0.800000011920929
-3.380
0.790
1.349
H(25)
0.777999997138977
0.194499999284744
0.300000011920929
0.800000011920929
0.800000011920929
-4.314
-1.358
-0.345
H(26)
0.777999997138977
0.194499999284744
0.300000011920929
0.800000011920929
0.800000011920929
-3.237
-1.398
1.210
H(23)
0.777999997138977
0.194499999284744
0.300000011920929
0.800000011920929
0.800000011920929
-2.415
-2.358
-1.583
H(24)
0.777999997138977
0.194499999284744
0.300000011920929
0.800000011920929
0.800000011920929
-2.909
-3.459
-0.125
H(21)
0.777999997138977
0.194499999284744
0.300000011920929
0.800000011920929
0.800000011920929
-0.399
-3.274
-1.608
H(22)
0.777999997138977
0.194499999284744
0.300000011920929
0.800000011920929
0.800000011920929
-0.969
-4.392
-0.191
H(19)
0.777999997138977
0.194499999284744
0.300000011920929
0.800000011920929
0.800000011920929
0.839
-3.376
1.191
H(20)
0.777999997138977
0.194499999284744
0.300000011920929
0.800000011920929
0.800000011920929
1.543
-4.209
-0.357
C(1)-O(2)
-0.937
3.418
-0.049
-1.509
2.198
0.338
C(1)-C(4)
-0.937
3.418
-0.049
0.447
3.474
0.541
C(1)-H(41)
-0.937
3.418
-0.049
-1.561
4.220
0.399
C(1)-H(42)
-0.937
3.418
-0.049
-0.865
3.400
-1.158
O(2)-C(11)
-1.509
2.198
0.338
-2.808
2.175
-0.189
O(3)-C(4)
1.176
2.405
0.001
0.447
3.474
0.541
O(3)-C(7)
1.176
2.405
0.001
2.471
2.489
0.531
C(4)-H(39)
0.447
3.474
0.541
0.388
3.299
1.637
C(4)-H(40)
0.447
3.474
0.541
0.953
4.405
0.209
O(5)-C(6)
2.665
0.163
0.323
3.275
1.364
-0.064
O(5)-C(10)
2.665
0.163
0.323
3.434
-0.876
-0.222
C(6)-C(7)
3.275
1.364
-0.064
2.471
2.489
0.531
C(6)-H(35)
3.275
1.364
-0.064
3.212
1.412
-1.172
C(6)-H(36)
3.275
1.364
-0.064
4.293
1.363
0.380
C(7)-H(37)
2.471
2.489
0.531
2.377
2.336
1.628
C(7)-H(38)
2.471
2.489
0.531
2.891
3.461
0.196
O(8)-C(9)
1.493
-2.186
-0.309
2.800
-2.174
0.199
O(8)-C(18)
1.493
-2.186
-0.309
0.917
-3.403
0.083
C(9)-C(10)
2.800
-2.174
0.199
3.434
-0.876
-0.222
C(9)-H(31)
2.800
-2.174
0.199
3.337
-3.020
-0.280
C(9)-H(32)
2.800
-2.174
0.199
2.712
-2.200
1.306
C(10)-H(33)
3.434
-0.876
-0.222
4.446
-0.795
0.230
C(10)-H(34)
3.434
-0.876
-0.222
3.370
-0.774
-1.326
C(11)-C(12)
-2.808
2.175
-0.189
-3.446
0.882
0.244
C(11)-H(29)
-2.808
2.175
-0.189
-2.704
2.183
-1.295
C(11)-H(30)
-2.808
2.175
-0.189
-3.353
3.027
0.269
C(12)-O(13)
-3.446
0.882
0.244
-2.682
-0.163
-0.294
C(12)-H(27)
-3.446
0.882
0.244
-4.459
0.802
-0.206
C(12)-H(28)
-3.446
0.882
0.244
-3.380
0.790
1.349
O(13)-C(14)
-2.682
-0.163
-0.294
-3.297
-1.359
0.101
C(14)-C(15)
-3.297
-1.359
0.101
-2.496
-2.492
-0.483
C(14)-H(25)
-3.297
-1.359
0.101
-4.314
-1.358
-0.345
C(14)-H(26)
-3.297
-1.359
0.101
-3.237
-1.398
1.210
C(15)-O(16)
-2.496
-2.492
-0.483
-1.195
-2.394
0.031
C(15)-H(23)
-2.496
-2.492
-0.483
-2.415
-2.358
-1.583
C(15)-H(24)
-2.496
-2.492
-0.483
-2.909
-3.459
-0.125
O(16)-C(17)
-1.195
-2.394
0.031
-0.463
-3.457
-0.514
C(17)-C(18)
-0.463
-3.457
-0.514
0.917
-3.403
0.083
C(17)-H(21)
-0.463
-3.457
-0.514
-0.399
-3.274
-1.608
C(17)-H(22)
-0.463
-3.457
-0.514
-0.969
-4.392
-0.191
C(18)-H(19)
0.917
-3.403
0.083
0.839
-3.376
1.191
C(18)-H(20)
0.917
-3.403
0.083
1.543
-4.209
-0.357
