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adrenalin.mol2
adrenalin.mol2 2.64 KiB
@<TRIPOS>MOLECULE
5816
26 26 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.7394 -2.1169 -1.0894 O.3 1 LIG1 -0.3859
2 O -2.2941 1.0781 -1.7979 O.3 1 LIG1 -0.5033
3 O -3.6584 0.5842 0.5722 O.3 1 LIG1 -0.5033
4 N 2.6359 1.0243 0.7030 N.3 1 LIG1 -0.3162
5 C 1.6787 -1.1447 -0.0373 C.3 1 LIG1 0.0927
6 C 0.2684 -0.6866 0.1208 C.ar 1 LIG1 -0.0143
7 C 2.6376 0.0193 -0.3576 C.3 1 LIG1 0.0258
8 C -0.3658 -0.0099 -0.9212 C.ar 1 LIG1 -0.0109
9 C -0.4164 -0.9343 1.3105 C.ar 1 LIG1 -0.0524
10 C -1.6849 0.4191 -0.7732 C.ar 1 LIG1 0.1586
11 C -1.7353 -0.5053 1.4585 C.ar 1 LIG1 -0.0162
12 C -2.3696 0.1713 0.4166 C.ar 1 LIG1 0.1582
13 C 3.5645 2.1013 0.3950 C.3 1 LIG1 -0.0157
14 H 2.0210 -1.6511 0.8741 H 1 LIG1 0.0656
15 H 2.3808 0.4742 -1.3225 H 1 LIG1 0.0453
16 H 3.6478 -0.3931 -0.4831 H 1 LIG1 0.0453
17 H 0.1501 0.1801 -1.8589 H 1 LIG1 0.0659
18 H 0.0640 -1.4598 2.1315 H 1 LIG1 0.0622
19 H 2.9013 0.5888 1.5858 H 1 LIG1 0.1217
20 H -2.2571 -0.7050 2.3907 H 1 LIG1 0.0655
21 H 2.6646 -2.4067 -1.1652 H 1 LIG1 0.2103
22 H 3.2862 2.6124 -0.5325 H 1 LIG1 0.0388
23 H 4.5925 1.7346 0.3078 H 1 LIG1 0.0388
24 H 3.5401 2.8441 1.1985 H 1 LIG1 0.0388
25 H -3.2008 1.2997 -1.5231 H 1 LIG1 0.2923
26 H -3.9690 0.3259 1.4570 H 1 LIG1 0.2923
@<TRIPOS>BOND
1 1 5 1
2 1 21 1
3 2 10 1
4 2 25 1
5 3 12 1
6 3 26 1
7 4 7 1
8 4 13 1
9 4 19 1
10 5 6 1
11 5 7 1
12 5 14 1
13 6 8 ar
14 6 9 ar
15 7 15 1
16 7 16 1
17 8 10 ar
18 8 17 1
19 9 11 ar
20 9 18 1
21 10 12 ar
22 11 12 ar
23 11 20 1
24 13 22 1
25 13 23 1
26 13 24 1