forked from samplchallenges/SAMPL7
-
Notifications
You must be signed in to change notification settings - Fork 0
/
Copy pathSM35_micro000.sdf
77 lines (75 loc) · 3.24 KB
/
SM35_micro000.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
-OEChem-08032012103D
35 36 0 1 0 0 0 0 0999 V2000
-5.7219 -1.4932 -4.1385 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5224 -1.3398 -4.8335 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8219 -1.0610 -2.8160 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4227 -0.7544 -4.2061 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7223 -0.4756 -2.1886 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5227 -0.3223 -2.8836 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6340 0.9279 0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4610 -1.0468 0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2566 -0.0987 -0.8371 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0090 0.2497 -4.2205 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3343 0.3105 -2.2046 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4708 -0.7377 -1.5033 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6396 0.4550 -1.9314 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3818 0.0767 2.5988 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0352 -1.8578 -3.0119 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9363 -0.5998 -1.9350 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8789 0.4236 1.2267 S 0 0 0 0 0 0 0 0 0 0 0 0
1.7008 -0.6095 -2.6945 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.5785 -1.9478 -4.6277 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4446 -1.6753 -5.8636 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7561 -1.1792 -2.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4920 -0.6392 -4.7553 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8094 -0.1420 -1.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6371 1.9746 -0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5664 0.7215 0.8109 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1845 -1.7703 0.6815 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3310 -1.5756 -0.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6977 -0.3483 -4.8194 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0592 0.3762 -4.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4492 1.2201 -3.9864 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7328 0.8565 -2.9430 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6770 1.0585 -1.4780 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0553 -1.2655 -0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1260 -1.4896 -2.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9348 1.4001 -1.7281 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 2 0 0 0 0
2 4 2 0 0 0 0
3 5 1 0 0 0 0
4 6 1 0 0 0 0
5 6 2 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 17 1 0 0 0 0
8 9 1 0 0 0 0
8 17 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
10 18 1 0 0 0 0
11 12 1 0 0 0 0
13 18 1 0 0 0 0
14 17 2 0 0 0 0
15 18 2 0 0 0 0
16 18 2 0 0 0 0
1 19 1 0 0 0 0
2 20 1 0 0 0 0
3 21 1 0 0 0 0
4 22 1 0 0 0 0
5 23 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
M END
$$$$