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
|
@<TRIPOS>MOLECULE
AMHTAR01
15 14 1 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 O1 6.0329 4.1505 3.0521 O.3 1 CHGB -0.6500
2 O2 6.0663 6.3454 3.3434 O.2 1 CHGB -0.5700
3 O3 3.3628 6.5809 2.4858 O.3 1 CHGB -0.6800
4 O4 3.0917 4.7690 4.8310 O.3 1 CHGB -0.6800
5 O5 1.4779 4.5967 1.7561 O.2 1 CHGB -0.9000
6 O6 0.9232 3.6514 3.7696 O.3 1 CHGB -0.9000
7 C1 5.4114 5.3557 3.0467 C.2 1 CHGB 0.6590
8 C2 3.9637 5.2827 2.5659 C.3 1 CHGB 0.3410
9 C3 3.1574 4.3301 3.4494 C.3 1 CHGB 0.1740
10 C4 1.7124 4.1626 2.9176 C.2 1 CHGB 0.9060
11 H1 4.0141 4.9060 1.5362 H 1 CHGB 0.0000
12 H2 3.6146 3.3340 3.4620 H 1 CHGB 0.0000
13 H3 2.4715 6.3966 2.1130 H 1 CHGB 0.4000
14 H4 2.1962 4.4581 5.1047 H 1 CHGB 0.4000
15 H5 6.9144 4.3825 3.4068 H 1 CHGB 0.5000
@<TRIPOS>BOND
1 1 7 1
2 1 15 1
3 2 7 2
4 3 8 1
5 3 13 1
6 4 9 1
7 4 14 1
8 5 10 2
9 6 10 1
10 7 8 1
11 8 9 1
12 8 11 1
13 9 10 1
14 9 12 1
@<TRIPOS>SUBSTRUCTURE
1 CHGB 1
@<TRIPOS>COMMENT
COMMENT AMMONIUM HYDROGEN D-TARTRATE (REDETERMINATION OF VAN BOMMEL
|