123.4
0.2
1
0.2
-0.3
0.1
0.2 -0.3 0.1
1
123.4
123.4
C
4.500
4.500
4.500
90
90
90
9.4620
8.3920
5.2210
90.0000
110.1800
90.0000
2000-08-27
C
10.62
-9.0918
C
10.62
-10.0442
C
9.7951
-8.6156
C
9.7951
-10.5204
C
8.9703
-9.0918
C
8.9703
-10.0442
C
12.2697
-9.0918
C
12.2697
-10.0442
N
11.4448
-10.5204
C
13.9193
-9.0918
C
13.9193
-10.0442
C
13.0944
-8.6156
C
13.0944
-10.5204
C
13.0944
-11.5995
C
11.4449
-8.6156
C
11.445
-7.6632
N
13.0945
-7.6633
C
14.8779
-7.6692
C
14.8817
-10.5999
H
12.269
-10.8259
H
13.1004
-9.5778
H
13.9199
-10.9525
C
15.4379
-11.5619
C
15.4344
-12.5871
a1
a3
2
a2
a4
2
a3
a5
1
a4
a6
1
a5
a6
2
a7
a1
1
a8
a9
1
a9
a2
1
a1
a2
1
a10
a11
1
a12
a10
1
a11
a13
1
a13
a8
1
a7
a8
1
a13
a14
1
W
a7
a15
1
W
a12
a7
1
a16
a15
1
a17
a12
1
a17
a16
1
a18
a17
1
a19
a11
1
a19
a18
1
a8
a20
1
W
a12
a21
1
H
a11
a22
1
H
a19
a23
1
W
a24
a23
1
-40.19507
C4,
C
0.0
0.0
0.0
H
-0.629118
0.629118
0.629118
H
0.629118
-0.629118
0.629118
H
0.629118
0.629118
-0.629118
H
-0.629118
-0.629118
-0.629118
a24669796
a4461550
1
a26715004
a4461550
1
a7224672
a4461550
1
a25142878
a4461550
1
{637, 741, 742, 920}
4f000052
-56.18384
N3,
N
0.0
0.0
0.116489
H
0.0
0.939731
-0.271808
H
0.813831
-0.469865
-0.271808
H
-0.813831
-0.469865
-0.271808
a13582581
a25253977
1
a11649632
a25253977
1
a5256233
a25253977
1
{393, 741, 897}
b4c
-76.00981
O2,
O
0.0
0.0
0.119262
H
0.0
0.763239
-0.477047
H
0.0
-0.763239
-0.477047
a914691
a6175092
1
a5298332
a6175092
1
{282, 741, 897}
1400054c
-100.00229
F1,
F
0.0
0.0
0.093389
H
0.0
0.0
-0.840502
a32960703
a11924794
1
{721, 741, 742}
180052
-76.81560
C1C1, 2-1
C
0.0
0.0
0.60808
C
0.0
0.0
-0.60808
H
0.0
0.0
-1.67399
H
0.0
0.0
1.67399
a18647665
a12067688
3
a12926414
a18647665
1
a22862399
a12067688
1
{41, 616, 637, 741, 742, 873}
40001452
-78.03107
C2C2, 2-1
C
0.0
0.0
0.66748
C
0.0
0.0
-0.66748
H
0.0
0.922832
1.237695
H
0.0
-0.922832
1.237695
H
0.0
0.922832
-1.237695
H
0.0
-0.922832
-1.237695
a11468767
a15401342
2
a18916478
a15401342
1
a1012673
a15401342
1
a7901508
a11468767
1
a25771774
a11468767
1
{133, 588, 637, 741, 742, 920, 1011}
4f80a032
-79.22854
C3C3, 2-1
C
0.0
0.0
0.762209
C
0.0
0.0
-0.762209
H
0.0
1.018957
1.157229
H
-0.882443
-0.509479
1.157229
H
0.882443
-0.509479
1.157229
H
0.0
-1.018957
-1.157229
H
-0.882443
0.509479
-1.157229
H
0.882443
0.509479
-1.157229
a3317565
a29140465
1
a24418135
a29140465
1
a24893089
a29140465
1
a21491205
a29140465
1
a22781544
a3317565
1
a33353934
a3317565
1
a19230370
a3317565
1
{544, 637, 719, 741, 742, 920}
4f06005b
-92.87018
C1N, 2-1
C
0.0
0.0
-0.511747
N
0.0
0.0
0.664461
H
0.0
0.0
-1.580746
a25062038
a8831815
3
a8889804
a8831815
1
{615, 637, 741, 742, 992}
40000542
-113.86371
C2O, 2-1
O
0.0
0.0
0.683501
C
0.0
0.0
-0.536614
H
0.0
0.93439
-1.124164
H
0.0
-0.93439
-1.124164
a31436753
a7306473
2
a9424533
a31436753
1
a21219507
a31436753
1
{590, 637, 741, 742, 874, 920}
4f02b852
-115.03419
C3O1, 2-1
C
-0.047131
0.664389
0.0
O
-0.047131
-0.758551
0.0
H
-1.092995
0.969785
0.0
H
0.878534
-1.048458
0.0
H
0.437145
1.080376
0.891772
H
0.437145
1.080376
-0.891772
a7785463
a10062600
1
a21548172
a10062600
1
a7145547
a7785463
1
a3912376
a10062600
1
a22172750
a10062600
1
{632, 633, 637, 741, 742, 827, 897, 916, 920}
39f0004c
-111.16800
N2N2, 2-1
N
0.0
0.71896
-0.077687
N
0.0
-0.71896
-0.077687
H
0.211082
1.092752
0.847887
H
-0.948214
1.005026
-0.304078
H
-0.211082
-1.092752
0.847887
H
0.948214
-1.005026
-0.304078
a23710309
a28061596
1
a6744085
a28061596
1
a970341
a28061596
1
a1073282
a23710309
1
a19930840
a23710309
1
{16, 393, 741, 897, 1004}
b4c
-150.76011
O1O1, 2-1
O
0.0
0.734058
-0.05275
O
0.0
-0.734058
-0.05275
H
0.839547
0.880752
0.422001
H
-0.839547
-0.880752
0.422001
a15532856
a26194423
1
a7237831
a26194423
1
a11423854
a15532856
1
{281, 537, 741, 897, 931}
18000534
-187.62841
OOC, 3-1-2
C
0.0
0.0
0.0
O
0.0
0.0
1.178658
O
0.0
0.0
-1.178658
a2704014
a19537476
2
a13673945
a19537476
2
{37, 590, 741, 742}
28072
1.534
C
-0.0187
1.5258
0.0104
C
0.0021
-0.0041
0.0020
C
1.3951
2.0474
-0.0000
C
-1.4117
-0.5257
0.0127
N
0.6897
-0.4778
-1.2066
C
1.7939
3.4511
0.0035
N
2.4794
1.3258
-0.0088
O
-1.8061
-1.2208
-0.8935
O
-2.2329
-0.2181
1.029
C
3.202
3.4625
-0.0099
C
1.0919
4.6617
0.0167
N
3.607
2.1534
-0.0172
C
3.8763
4.6812
-0.0099
C
1.7794
5.8405
0.0164
C
3.169
5.8496
0.0032
H
-0.5459
1.8868
-0.8726
H
-0.5289
1.8773
0.9072
H
0.5293
-0.3651
0.8851
H
0.1697
-0.1216
-1.9945
H
1.5905
-0.0237
-1.2245
H
-3.1401
-0.5528
1.0358
H
0.012
4.663
0.0267
H
4.5281
1.8493
-0.0241
H
4.9561
4.7023
-0.0197
H
1.2385
6.7752
0.0266
H
3.6962
6.7922
0.0032
a1
a2
1
a1
a3
1
a1
a16
1
a1
a17
1
a2
a5
1
H
a2
a4
1
a2
a18
1
W
a3
a6
1
a3
a7
2
a4
a9
1
a4
a8
2
a5
a19
1
a5
a20
1
a6
a10
2
a6
a11
1
a7
a12
1
a9
a21
1
a10
a13
1
a10
a12
1
a11
a14
2
a11
a22
1
a12
a23
1
a13
a15
2
a13
a24
1
a14
a15
1
a14
a25
1
a15
a26
1
W
W
name="builtin" type="xsd:string"in
2-acetoxybenzoic acid
acetylsalicylic acid
70.123
80.456
90.789
7732-18-5
Water
Oxidane
S1265-1532(1999)5;79;84;0
S1265-1532[1999].82
.273670E+03 .278140E+03 .283120E+03 .293100E+03 .298110E+03 .303110E+03 .313100E+03 .323110E+03 .333120E+03 .343110E+03 .353050E+03 .363060E+03
.636857E+03 .874571E+03 .123160E+04 .233444E+04 .316478E+04 .424128E+04 .737450E+04 .123288E+05 .199838E+05 .312069E+05 .470181E+05 .691156E+05
O2,
O
a1
2
H
H
a1
a1_h1
1
a1
a1_h2
1
{282, 741, 897}
1400054c
56-23-5
Tetrachloromethane
Carbon tetrachloride
Cl*4C, 5-1-2-3-4
C
a1
2.5030
2.2944
0
Cl
a2
1.5991
1.2167
0
Cl
a3
3.6849
1.3210
0
Cl
a4
1.3210
3.2677
0
Cl
a5
3.4763
3.4763
0
a1
a2
1
a1
a3
1
a1
a4
1
a1
a5
1
{256, 433, 742, 947, 973}
7407d7
75-73-0
Tetrafluoromethane
Perfluoromethane
Freon 14
Carbon tetrafluoride
S0044-2313(1931)201;245;258;0
D0003-0015[2000].152
.140700E+03
.162900E+04
F*4C, 5-1-2-3-4
F
a1
2.0
1.0
0
C
a2
1.0
1.0
0
F
a3
1.0
2.0
0
F
a4
1.0
0.0
0
F
a5
0.0
1.0
0
a1
a2
1
a3
a2
1
a2
a4
1
a2
a5
1
{637, 742, 764}
800007d2
75-46-7
Trifluoromethane
Fluoroform
Freon 23
R 23
FFFC1, 4-1-2-3
F
a1
1.7158
1.514
0
C
a2
0.8579
1.0093
1
F
a3
0.8579
0.0
0
F
a4
0.0
1.514
0
H
a1
a2
1
a2
a3
1
a4
a2
1
a2
a2_h1
1
{637, 741, 742, 764}
80000052
74-90-8
Hydrogen cyanide
Hydrocyanic acid
Prussic acid
C1N, 2-1
C
a1
1.05
0.0
1
N
a2
2.0
0.0
0
H
a1
a2
3
a1
a1_h1
1
{615, 637, 741, 742, 992}
40000542
75-10-5
Difluoromethane
Methylene fluoride
R 32
HFC 32
FFC2, 3-1-2
F
a1
1.7239
0.507
0
C
a2
0.8619
0.0
2
F
a3
0.0
0.507
0
H
H
a1
a2
1
a3
a2
1
a2
a2_h1
1
a2
a2_h2
1
{637, 741, 742, 764, 920}
8f000052
1.2
100
1
0.1
1 0 0
0 1 0
0 0 1
-1 0 0
0 -1 0
0 0 1
-1 0 0
0 1 0
0 0 1
1 0 0
0 -1 0
0 0 1
1 0 0 0
0 1 0 0
0 0 1 0
-1 0 0 0
0 -1 0 0
0 0 1 0.5
123