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@<TRIPOS>MOLECULE
AssignBondOrderProcessor_test_AAA
33 32 3
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 N -0.486515 -1.21058 0.247827 N.4 0 ALA1 -0.853
2 CA 0.584785 -0.194633 0.156462 C.4 0 ALA1 0.564
3 C 1.1594 0.270002 1.50983 C.3 0 ALA1 0.569
4 O 2.37681 0.28787 1.68602 O 0 ALA1 -0.57
5 1H -0.868298 -1.57098 -0.623272 H 0 ALA1 0.45
6 1HB 0.813929 1.77548 -0.711492 H 0 ALA1 0
7 2H -0.209583 -2.05457 0.8153 H 0 ALA1 0.45
8 2HB -0.246799 0.701741 -1.63477 H 0 ALA1 0
9 3H -1.28731 -0.898799 0.84791 H 0 ALA1 0.45
10 3HB -0.818627 1.43975 -0.127783 H 0 ALA1 0
11 CB 0.0504415 0.99481 -0.623014 C.4 0 ALA1 0
12 HA 1.39383 -0.676361 -0.402591 H 0 ALA1 0
13 N 0.257332 0.745432 2.44591 N.3 1 ALA2 -0.7301
14 CA 0.703879 1.00666 3.82518 C.4 1 ALA2 0.3611
15 C 0.535419 -0.312069 4.61566 C.3 1 ALA2 0.569
16 H -0.70294 0.392951 2.37601 H 1 ALA2 0.37
17 O 1.49089 -1.02253 4.90154 O 1 ALA2 -0.57
18 1HB 0.1938 2.29721 5.48903 H 1 ALA2 0
19 2HB 0.213318 3.10768 3.90886 H 1 ALA2 0
20 3HB -1.13907 2.06253 4.34268 H 1 ALA2 0
21 CB -0.0533518 2.17978 4.42882 C.4 1 ALA2 0
22 HA 1.77353 1.24574 3.82777 H 1 ALA2 0
23 N -0.782294 -0.710545 4.82347 N.3 2 ALA3 -0.7301
24 CA -1.11979 -2.07333 4.35378 C.4 2 ALA3 0.1941
25 C -1.33199 -2.04242 2.82458 C.3 2 ALA3 0.906
26 H -1.47793 -0.0539734 4.48996 H 2 ALA3 0.37
27 1HB -2.65076 -3.57107 4.65134 H 2 ALA3 0
28 2HB -2.29376 -2.59214 6.08848 H 2 ALA3 0
29 3HB -3.24812 -1.90932 4.7729 H 2 ALA3 0
30 CB -2.4004 -2.56384 4.99947 C.4 2 ALA3 0
31 HA -0.292329 -2.75304 4.58483 H 2 ALA3 0
32 O -1.84227 -0.96057 2.34926 O 2 ALA3 -0.9
33 OXT -0.790817 -2.90927 2.08487 O 2 ALA3 -0.9
@<TRIPOS>BOND
1 1 5 1
2 1 7 1
3 1 9 1
4 1 2 1
5 2 3 1
6 2 12 1
7 2 11 1
8 3 4 2
9 3 13 1
10 6 11 1
11 8 11 1
12 10 11 1
13 13 14 1
14 13 16 1
15 14 15 1
16 14 22 1
17 14 21 1
18 15 17 2
19 15 23 1
20 18 21 1
21 19 21 1
22 20 21 1
23 23 24 1
24 23 26 1
25 24 25 1
26 24 31 1
27 24 30 1
28 25 32 1
29 25 33 2
30 27 30 1
31 28 30 1
32 29 30 1
@<TRIPOS>SUBSTRUCTURE
1 ALA1 1 RESIDUE
@<TRIPOS>SUBSTRUCTURE
2 ALA2 13 RESIDUE
@<TRIPOS>SUBSTRUCTURE
3 ALA3 23 RESIDUE
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