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agomelatine.mol2
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agomelatine.mol2
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@<TRIPOS>MOLECULE
ZINC000000005608
35 36 0 0 0
SMALL
USER_CHARGES
NO_NAME
@<TRIPOS>ATOM
1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0300
2 O2 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3200
3 C3 -1.2001 -0.6374 0.0101 C.ar 1 <0> 0.1300
4 C4 -2.3772 0.1169 0.0196 C.ar 1 <0> -0.1900
5 C5 -3.5954 -0.4881 0.0278 C.ar 1 <0> -0.0600
6 C6 -3.6767 -1.8913 0.0262 C.ar 1 <0> -0.0800
7 C7 -4.9186 -2.5491 0.0340 C.ar 1 <0> -0.0900
8 C8 -4.9605 -3.9094 0.0319 C.ar 1 <0> -0.1300
9 C9 -3.7884 -4.6637 0.0221 C.ar 1 <0> -0.1000
10 C10 -2.5680 -4.0617 0.0144 C.ar 1 <0> -0.0800
11 C11 -1.3125 -4.8952 0.0039 C.3 1 <0> -0.0900
12 C12 -0.8077 -5.0750 1.4370 C.3 1 <0> 0.1200
13 N13 0.4128 -5.8852 1.4268 N.am 1 <0> -0.7300
14 C14 1.0389 -6.1752 2.5846 C.2 1 <0> 0.5100
15 C15 2.2944 -7.0086 2.5741 C.3 1 <0> -0.1700
16 O16 0.5918 -5.7654 3.6349 O.2 1 <0> -0.5400
17 C17 -2.4845 -2.6584 0.0162 C.ar 1 <0> 0.0000
18 C18 -1.2428 -2.0028 0.0032 C.ar 1 <0> -0.1600
19 H19 1.0053 1.8021 0.0021 H 1 <0> 0.1000
20 H20 -0.5445 1.7859 -0.8732 H 1 <0> 0.0600
21 H21 -0.5275 1.7763 0.9067 H 1 <0> 0.0600
22 H22 -2.3184 1.1953 0.0208 H 1 <0> 0.1300
23 H23 -4.4964 0.1072 0.0358 H 1 <0> 0.1300
24 H24 -5.8352 -1.9779 0.0420 H 1 <0> 0.1300
25 H25 -5.9163 -4.4121 0.0382 H 1 <0> 0.1300
26 H26 -3.8498 -5.7419 0.0210 H 1 <0> 0.1200
27 H27 -1.5280 -5.8713 -0.4306 H 1 <0> 0.0800
28 H28 -0.5484 -4.3937 -0.5902 H 1 <0> 0.0800
29 H29 -0.5922 -4.0988 1.8715 H 1 <0> 0.0700
30 H30 -1.5717 -5.5764 2.0311 H 1 <0> 0.0700
31 H31 0.7704 -6.2130 0.5868 H 1 <0> 0.4000
32 H32 3.1626 -6.3565 2.4794 H 1 <0> 0.0900
33 H33 2.3636 -7.5730 3.5040 H 1 <0> 0.0900
34 H34 2.2651 -7.6992 1.7312 H 1 <0> 0.0800
35 H35 -0.3268 -2.5747 -0.0086 H 1 <0> 0.1300
@<TRIPOS>BOND
1 1 2 1
2 1 19 1
3 1 20 1
4 1 21 1
5 2 3 1
6 3 18 ar
7 3 4 ar
8 4 5 ar
9 4 22 1
10 5 6 ar
11 5 23 1
12 6 17 ar
13 6 7 ar
14 7 8 ar
15 7 24 1
16 8 9 ar
17 8 25 1
18 9 10 ar
19 9 26 1
20 10 11 1
21 10 17 ar
22 11 12 1
23 11 27 1
24 11 28 1
25 12 13 1
26 12 29 1
27 12 30 1
28 13 14 am
29 13 31 1
30 14 15 1
31 14 16 2
32 15 32 1
33 15 33 1
34 15 34 1
35 17 18 ar
36 18 35 1