forked from samplchallenges/SAMPL7
-
Notifications
You must be signed in to change notification settings - Fork 0
/
Copy pathSM34_micro000.mol2
87 lines (86 loc) · 3.82 KB
/
SM34_micro000.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
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
@<TRIPOS>MOLECULE
*****
39 40 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C1 3.5584 3.8397 -4.5120 C.ar 1 <0> -0.1500
2 C2 3.6758 4.0329 -3.1356 C.ar 1 <0> -0.1500
3 C3 2.4997 3.0889 -5.0231 C.ar 1 <0> -0.1500
4 C4 2.7347 3.4752 -2.2702 C.ar 1 <0> -0.1500
5 C5 1.5586 2.5312 -4.1577 C.ar 1 <0> -0.1500
6 C6 1.6761 2.7243 -2.7813 C.ar 1 <0> -0.1435
7 C7 -0.1715 0.9776 0.8472 C.3 1 <0> 0.2170
8 C8 0.6184 -1.0778 0.3935 C.3 1 <0> 0.2170
9 C9 0.0544 0.1189 -0.4390 C.3 1 <0> 0.3070
10 C10 -3.8567 -0.9915 -2.7212 C.3 1 <0> 0.3557
11 C11 -2.1339 -0.3696 -4.3576 C.3 1 <0> 0.3557
12 C12 0.6585 2.1209 -1.8463 C.3 1 <0> 0.1435
13 C13 1.0728 0.7181 -1.4030 C.3 1 <0> 0.0000
14 N1 -1.2060 -0.1922 -1.2299 N.pl3 1 <0> -0.8650
15 N2 -2.5131 -1.3174 -3.2743 N.pl3 1 <0> -0.8494
16 O1 -0.0075 -1.8082 -2.8315 O.2 1 <0> -0.6500
17 O2 -1.7231 -2.7149 -1.2350 O.2 1 <0> -0.6500
18 S1 -0.3680 -0.5446 1.8312 S.3 1 <0> -0.4340
19 S2 -1.2642 -1.6594 -2.1202 S.o2 1 <0> 1.5760
20 H1 4.2905 4.2752 -5.1857 H 1 <0> 0.1500
21 H2 4.4995 4.6185 -2.7375 H 1 <0> 0.1500
22 H3 2.4073 2.9392 -6.0947 H 1 <0> 0.1500
23 H4 2.8343 3.6308 -1.1992 H 1 <0> 0.1500
24 H5 0.7372 1.9475 -4.5648 H 1 <0> 0.1500
25 H6 0.6900 1.5795 1.1576 H 1 <0> 0.0000
26 H7 -1.0508 1.6286 0.8207 H 1 <0> 0.0000
27 H8 0.3703 -2.0700 0.0042 H 1 <0> 0.0000
28 H9 1.6981 -1.0437 0.5777 H 1 <0> 0.0000
29 H10 -4.1093 -1.7069 -1.9247 H 1 <0> 0.0000
30 H11 -3.8457 0.0280 -2.3083 H 1 <0> 0.0000
31 H12 -4.6080 -1.0546 -3.5223 H 1 <0> 0.0000
32 H13 -1.1393 -0.6345 -4.7457 H 1 <0> 0.0000
33 H14 -2.8723 -0.4280 -5.1708 H 1 <0> 0.0000
34 H15 -2.1101 0.6545 -3.9568 H 1 <0> 0.0000
35 H16 0.5322 2.7679 -0.9685 H 1 <0> 0.0000
36 H17 -0.3214 2.0823 -2.3396 H 1 <0> 0.0000
37 H18 1.1699 0.0574 -2.2712 H 1 <0> 0.0000
38 H19 2.0512 0.7471 -0.9116 H 1 <0> 0.0000
39 H20 -2.0721 0.0860 -0.7504 H 1 <0> 0.4200
@<TRIPOS>BOND
1 1 2 ar
2 1 3 ar
3 2 4 ar
4 3 5 ar
5 4 6 ar
6 5 6 ar
7 6 12 1
8 7 9 1
9 7 18 1
10 8 9 1
11 8 18 1
12 9 13 1
13 9 14 1
14 10 15 1
15 11 15 1
16 12 13 1
17 14 19 1
18 15 19 1
19 16 19 2
20 17 19 2
21 1 20 1
22 2 21 1
23 3 22 1
24 4 23 1
25 5 24 1
26 7 25 1
27 7 26 1
28 8 27 1
29 8 28 1
30 10 29 1
31 10 30 1
32 10 31 1
33 11 32 1
34 11 33 1
35 11 34 1
36 12 35 1
37 12 36 1
38 13 37 1
39 13 38 1
40 14 39 1