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28N.mol2
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@<TRIPOS>MOLECULE
28N
20 22 1 0 0
SMALL
abcg2
@<TRIPOS>ATOM
1 C4 0.4060 2.4010 0.2690 ca 1 28N -0.107000
2 C5 -0.7630 1.6660 0.1770 ca 1 28N 0.098100
3 C7 -3.0130 1.7510 -0.4920 c6 1 28N 0.143300
4 C8 -3.0910 0.2920 -0.2260 cc 1 28N 0.335900
5 C15 0.5290 -0.3690 -0.0630 ca 1 28N -0.060000
6 C11 -2.2520 -1.7020 0.1740 c 1 28N 0.666100
7 O10 -3.5940 -1.7380 0.0840 os 1 28N -0.214100
8 N9 -4.1120 -0.4710 -0.1590 n2 1 28N -0.281700
9 N13 -1.9240 -0.3850 -0.0380 n 1 28N -0.255500
10 O6 -1.9590 2.2930 0.2850 os 1 28N -0.324100
11 C14 -0.6910 0.2800 0.0180 ca 1 28N 0.011600
12 C2 1.6850 0.3900 0.0380 ca 1 28N -0.023900
13 BR1 3.3570 -0.4750 -0.0620 br 1 28N -0.071100
14 C3 1.6360 1.7650 0.2110 ca 1 28N -0.067000
15 H4 0.3540 3.4740 0.3970 ha 1 28N 0.140000
16 H7 -2.8340 1.9150 -1.5600 h1 1 28N 0.094200
17 H7A -3.9340 2.2540 -0.2070 h1 1 28N 0.094200
18 H15 0.5750 -1.4400 -0.1970 ha 1 28N 0.163000
19 H3 2.5410 2.3520 0.2910 ha 1 28N 0.140000
20 O12 -1.5530 -2.6500 0.3940 o 1 28N -0.479000
@<TRIPOS>BOND
1 1 2 ar
2 1 14 ar
3 1 15 1
4 2 10 1
5 2 11 ar
6 3 4 1
7 3 10 1
8 3 16 1
9 3 17 1
10 4 8 2
11 4 9 1
12 5 11 ar
13 5 12 ar
14 5 18 1
15 6 7 1
16 6 9 1
17 6 20 2
18 7 8 1
19 9 11 1
20 12 13 1
21 12 14 ar
22 14 19 1
@<TRIPOS>SUBSTRUCTURE
1 28N 1 TEMP 0 **** **** 0 ROOT