-
Notifications
You must be signed in to change notification settings - Fork 0
/
hydroxytryptamine.mol2
61 lines (61 loc) · 2.37 KB
/
hydroxytryptamine.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
@<TRIPOS>MOLECULE
ZINC000000057058
26 27 0 0 0
SMALL
USER_CHARGES
NO_NAME
@<TRIPOS>ATOM
1 N1 -0.0116 1.0048 0.0076 N.4 1 <0> -0.6400
2 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.4300
3 H3 0.9350 1.3541 0.0004 H 1 <0> 0.4400
4 H4 -0.4996 1.3391 -0.8099 H 1 <0> 0.4400
5 C5 -0.6992 1.4786 1.2162 C.3 1 <0> -0.0100
6 C6 -2.1346 0.9490 1.2270 C.3 1 <0> -0.0600
7 C7 -2.8400 1.4350 2.4669 C.2 1 <0> -0.2100
8 C8 -2.9592 0.7731 3.6287 C.2 1 <0> 0.0900
9 N9 -3.6642 1.5282 4.5257 N.pl3 1 <0> -0.5900
10 C10 -4.0254 2.7268 3.9471 C.ar 1 <0> 0.0900
11 C11 -4.7341 3.8324 4.4042 C.ar 1 <0> -0.1000
12 C12 -4.9411 4.9099 3.5717 C.ar 1 <0> -0.1200
13 C13 -4.4466 4.9057 2.2703 C.ar 1 <0> 0.1000
14 O14 -4.6596 5.9780 1.4615 O.3 1 <0> -0.5000
15 C15 -3.7404 3.8174 1.7975 C.ar 1 <0> -0.1100
16 C16 -3.5198 2.7218 2.6346 C.ar 1 <0> -0.0800
17 H17 -0.1720 1.1175 2.0992 H 1 <0> 0.1300
18 H18 -0.7140 2.5685 1.2222 H 1 <0> 0.1300
19 H19 -2.6618 1.3101 0.3440 H 1 <0> 0.0900
20 H20 -2.1198 -0.1409 1.2210 H 1 <0> 0.0900
21 H21 -2.5585 -0.2102 3.8260 H 1 <0> 0.1800
22 H22 -3.8782 1.2603 5.4331 H 1 <0> 0.4200
23 H23 -5.1224 3.8461 5.4119 H 1 <0> 0.1300
24 H24 -5.4925 5.7659 3.9318 H 1 <0> 0.1400
25 H25 -3.9685 6.6525 1.5124 H 1 <0> 0.3900
26 H26 -3.3574 3.8154 0.7877 H 1 <0> 0.1300
@<TRIPOS>BOND
1 1 2 1
2 1 3 1
3 1 4 1
4 1 5 1
5 5 6 1
6 5 17 1
7 5 18 1
8 6 7 1
9 6 19 1
10 6 20 1
11 7 16 1
12 7 8 2
13 8 9 1
14 8 21 1
15 9 10 1
16 9 22 1
17 10 16 ar
18 10 11 ar
19 11 12 ar
20 11 23 1
21 12 13 ar
22 12 24 1
23 13 14 1
24 13 15 ar
25 14 25 1
26 15 16 ar
27 15 26 1