-
Notifications
You must be signed in to change notification settings - Fork 24
/
Copy path2AC.mol2
47 lines (45 loc) · 2.04 KB
/
2AC.mol2
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
@<TRIPOS>MOLECULE
2AC
18 18 1 0 0
SMALL
abcg2
@<TRIPOS>ATOM
1 N -1.8510 0.1280 -1.6410 nv 1 2AC -1.055000
2 O 0.7190 -0.0460 -2.4700 oh 1 2AC -0.544100
3 C1 -0.8330 0.0240 -0.7080 ca 1 2AC 0.265000
4 C2 0.5050 -0.0500 -1.1290 ca 1 2AC 0.067100
5 C3 1.5240 -0.1230 -0.1950 ca 1 2AC -0.156000
6 C4 1.2430 -0.1010 1.1690 ca 1 2AC -0.118000
7 C5 -0.0690 -0.0070 1.6120 ca 1 2AC -0.066300
8 C6 -1.0880 0.0520 0.6620 ca 1 2AC -0.154000
9 C8 -0.3920 0.0540 3.0790 c3 1 2AC -0.042800
10 HN1 -1.6610 -0.3030 -2.5330 hn 1 2AC 0.445000
11 HN2 -2.7600 -0.1370 -1.2980 hn 1 2AC 0.445000
12 HO 1.5990 -0.3860 -2.6650 ho 1 2AC 0.459000
13 H3 2.5510 -0.2020 -0.5330 ha 1 2AC 0.110000
14 H4 2.0550 -0.1730 1.8810 ha 1 2AC 0.112000
15 H6 -2.1210 0.1020 0.9920 ha 1 2AC 0.111000
16 H81 -0.5020 1.0880 3.4160 hc 1 2AC 0.040367
17 H82 -1.3270 -0.4580 3.3090 hc 1 2AC 0.040367
18 H83 0.3960 -0.3980 3.6800 hc 1 2AC 0.040367
@<TRIPOS>BOND
1 1 3 1
2 1 10 1
3 1 11 1
4 2 4 1
5 2 12 1
6 3 4 ar
7 3 8 ar
8 4 5 ar
9 5 6 ar
10 5 13 1
11 6 7 ar
12 6 14 1
13 7 8 ar
14 7 9 1
15 8 15 1
16 9 16 1
17 9 17 1
18 9 18 1
@<TRIPOS>SUBSTRUCTURE
1 2AC 1 TEMP 0 **** **** 0 ROOT