Hi,
I use python2.7 and rdkit. I am trying to use
"AllChem.EmbedMolecule()" function to generate 3D structure. However,
the output molecule is wrongly 2D structure. All the z-coordinates are
0, specially in the output mol file, it is written "2D" in the second
line. Could you help me to solve the problem?
My codes and Smiles string are as followings:
from __future__ import print_function
from rdkit import Chem
from rdkit.Chem import AllChem
Smiles_1='N#C/C(=C\\c1ccc(s1)c1ccc(s1)c1ccc(cc1)N(c1ccc(cc1)/C=C/c1cc2ccc(cc2oc1=O)N(CC)CC)c1ccc(cc1)/C=C/c1cc2ccc(cc2oc1=O)N(CC)CC)/C(=O)O'
m=Chem.MolFromSmiles(Smiles_1)
m3=Chem.AddHs(m)
AllChem.EmbedMolecule(m3)
print(Chem.MolToMolBlock(m3))
Smiles_2='CCCCCCCCOc1cccc(c1/C/1=C/2\\C=CC(=N2)/C(=c/2\\n3[Zn]n4c1ccc4/C(=C\\1/C=CC(=N1)/C(=c\\3/cc2)/c1c(OCCCCCCCC)cccc1OCCCCCCCC)/C#Cc1cccc(c1)C(=O)O)/C#Cc1ccc2c(c1)c1ccccc1n2CC)OCCCCCCCC'
m=Chem.MolFromSmiles(Smiles_2)
m3=Chem.AddHs(m)
AllChem.EmbedMolecule(m3)
print(Chem.MolToMolBlock(m3))
The results are as followings:
RDKit 2D
122130 0 0 0 0 0 0 0 0999 V2000
16.3301 -2.8145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.0801 -4.1135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8301 -5.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0801 -6.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5801 -6.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6984 -5.4981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2718 -5.9616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2718 -7.4616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6984 -7.9251 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
12.0583 -8.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0583 -9.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6317 -10.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6317 -7.8797 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -9.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -11.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -12.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -12.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -11.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -14.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -15.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -16.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -18.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -19.4856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -20.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -22.0836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -22.0836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -20.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -19.4856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -18.1865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -16.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -15.5885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -23.3827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -23.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -23.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -24.6817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -25.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3301 -5.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0801 -6.7116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.0801 -4.1135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8301 -8.0106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1619 -4.0715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0583 -5.0799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2718 -10.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1682 -11.7334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 -6.4952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6155 -6.8883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6155 -11.2982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 -11.6913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9077 -8.5802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -6.4952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -3.8971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7268 -6.3752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -5.1962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -3.8971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 -2.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 2.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 4.0981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 1.0981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0000 1.0981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0000 4.0981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5000 2.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5490 4.6471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9510 3.1471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7990 5.9462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2010 4.4462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 6.4952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9077 -9.6063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -11.6913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -14.2894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7268 -11.8113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -14.2894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -15.5885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -18.1865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -20.7846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -23.3827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -20.7846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -24.8827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -21.8827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -21.8827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 -24.8827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0000 -23.3827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0490 -25.4317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5490 -23.9317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -26.7308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -25.2308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -27.2798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
21.5801 -4.1135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 3 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
8 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
13 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
18 21 1 0
21 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 2 0
25 28 1 0
28 29 2 0
29 30 1 0
30 31 2 0
31 32 1 0
32 33 2 0
33 34 1 0
34 35 2 0
35 36 1 0
36 37 2 0
37 38 1 0
38 39 1 0
39 40 2 0
35 41 1 0
41 42 1 0
42 43 1 0
41 44 1 0
44 45 1 0
21 46 1 0
46 47 2 0
47 48 1 0
48 49 2 0
49 50 1 0
50 51 2 0
49 52 1 0
52 53 2 0
53 54 1 0
54 55 2 0
55 56 1 0
56 57 2 0
57 58 1 0
58 59 2 0
59 60 1 0
60 61 2 0
61 62 1 0
62 63 1 0
63 64 2 0
59 65 1 0
65 66 1 0
66 67 1 0
65 68 1 0
68 69 1 0
3 70 1 0
70 71 2 0
70 72 1 0
9 5 1 0
14 10 1 0
20 15 1 0
27 22 1 0
39 30 1 0
51 46 1 0
63 54 1 0
37 32 1 0
61 56 1 0
4 73 1 0
6 74 1 0
7 75 1 0
11 76 1 0
12 77 1 0
16 78 1 0
17 79 1 0
19 80 1 0
20 81 1 0
23 82 1 0
24 83 1 0
26 84 1 0
27 85 1 0
28 86 1 0
29 87 1 0
31 88 1 0
33 89 1 0
34 90 1 0
36 91 1 0
42 92 1 0
42 93 1 0
43 94 1 0
43 95 1 0
43 96 1 0
44 97 1 0
44 98 1 0
45 99 1 0
45100 1 0
45101 1 0
47102 1 0
48103 1 0
50104 1 0
51105 1 0
52106 1 0
53107 1 0
55108 1 0
57109 1 0
58110 1 0
60111 1 0
66112 1 0
66113 1 0
67114 1 0
67115 1 0
67116 1 0
68117 1 0
68118 1 0
69119 1 0
69120 1 0
69121 1 0
72122 1 0
M END
[15:07:38] UFFTYPER: Unrecognized atom type: Zn1+2 (24)
RDKit 2D
200211 0 0 0 0 0 0 0 0999 V2000
13.6340 -3.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2636 -2.8508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8933 -2.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5230 -1.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1527 -1.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7824 -0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4120 0.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0417 0.8098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6714 1.4199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5146 2.9117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7281 3.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5713 5.2851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2010 5.8952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9875 5.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1443 3.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0692 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7828 -1.0947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9963 -0.2131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4598 1.2135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9963 2.6401 0.0000 Zn 0 0 0 0 0 2 0 0 0 0 0 0
-2.7828 3.5218 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2828 3.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8192 4.9484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0328 5.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2463 4.9484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4598 5.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9598 5.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3864 6.2936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2681 5.0801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6369 3.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1733 4.9484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1733 2.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9598 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4233 -0.2131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2098 -1.0947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3869 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7572 1.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9140 3.3154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.2843 3.9255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6546 4.5356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0249 5.1457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.3952 5.7558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.7656 6.3659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.1359 6.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.5062 7.5861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.8765 8.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9707 0.9420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8139 -0.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4436 -1.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2301 -0.2783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8597 -0.8884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7030 -2.3801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5462 -3.8719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3894 -5.3637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2326 -6.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0758 -8.3473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9190 -9.8391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7622 -11.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6054 -12.8226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9963 7.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5328 8.6832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0692 10.1098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6020 10.4217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1385 11.8483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1422 12.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6094 12.6511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0729 11.2245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6131 13.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1496 15.1924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0803 13.4540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2463 -2.5213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7098 -3.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1733 -5.3745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6406 -5.6864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1041 -7.1129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1004 -8.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6332 -7.9158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1696 -6.4892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8832 -9.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4159 -9.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9524 -10.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9561 -12.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4233 -11.7561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8869 -10.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2572 -9.7194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5562 -10.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8552 -11.2194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3828 5.6237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5396 7.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6964 8.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8532 10.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0100 11.5908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1668 13.0826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3236 14.5744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4804 16.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6372 17.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2441 -2.0906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0238 -4.8313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0043 -4.0710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8737 -1.4805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6535 -4.2212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5034 -0.8704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2832 -3.6110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1331 -0.2603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9129 -3.0009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7628 0.3498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5426 -2.3908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3925 0.9599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1723 -1.7807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0222 1.5700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8019 -1.1706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6032 -0.6247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6518 2.1801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0985 3.1833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7849 6.1668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0442 7.3870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7648 -0.1828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 -2.6401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4528 5.7433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2156 7.3189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8499 7.7202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7681 5.0801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6954 -1.0080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0270 -2.5836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6742 5.2958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
Best regards
Cheng
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