forked from samplchallenges/SAMPL7
-
Notifications
You must be signed in to change notification settings - Fork 0
/
Copy pathSM36_micro003.sdf
91 lines (89 loc) · 3.82 KB
/
SM36_micro003.sdf
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
-OEChem-08032012103D
41 43 0 1 0 0 0 0 0999 V2000
-3.8565 -5.6697 -1.9161 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4905 3.1287 -3.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9450 -5.0505 -0.6694 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7435 -5.4483 -2.7273 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3099 2.0088 -2.9482 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1031 2.9851 -3.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9206 -4.2099 -0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7192 -4.6077 -2.2918 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7422 0.7453 -2.7842 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5354 1.7217 -2.9021 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8077 -3.9885 -1.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3549 0.6017 -2.7612 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0015 0.8009 -0.8358 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2061 -0.4708 1.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1603 -0.7115 -0.5038 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7001 -3.0797 -0.5749 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9492 -1.6330 -1.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4629 -1.2045 -0.9767 N 0 5 0 0 0 0 0 0 0 0 0 0
-0.0502 2.1589 1.4721 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6127 -1.9029 -3.1798 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3685 -0.9181 -3.2949 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8283 1.0600 0.8107 S 0 0 1 0 0 0 0 0 0 0 0 0
1.6218 -1.0311 -2.5527 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.6536 -6.3252 -2.2545 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9319 4.1127 -3.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8110 -5.2237 -0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6738 -5.9310 -3.6976 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3901 2.1200 -2.9672 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4654 3.8572 -3.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9983 -3.7316 0.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8559 -4.4410 -2.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3898 -0.1206 -2.6762 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4535 1.6213 -2.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9236 1.3804 -0.9336 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6431 1.0228 -1.6938 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2734 -1.2456 1.6398 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1900 -0.2505 1.4635 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6115 -3.1379 0.5177 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2605 -3.4270 -0.9771 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0071 -1.5612 -2.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9069 -1.2788 -0.6044 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 1 0 0 0 0
2 5 2 0 0 0 0
2 6 1 0 0 0 0
3 7 1 0 0 0 0
4 8 2 0 0 0 0
5 9 1 0 0 0 0
6 10 2 0 0 0 0
7 11 2 0 0 0 0
8 11 1 0 0 0 0
9 12 2 0 0 0 0
10 12 1 0 0 0 0
11 16 1 0 0 0 0
12 23 1 0 0 0 0
13 15 1 0 0 0 0
13 22 1 0 0 0 0
14 15 1 0 0 0 0
14 22 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
16 17 1 0 0 0 0
18 23 1 0 0 0 0
19 22 2 0 0 0 0
20 23 2 0 0 0 0
21 23 2 0 0 0 0
1 24 1 0 0 0 0
2 25 1 0 0 0 0
3 26 1 0 0 0 0
4 27 1 0 0 0 0
5 28 1 0 0 0 0
6 29 1 0 0 0 0
7 30 1 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
M CHG 1 18 -1
M END
$$$$