|
@<TRIPOS>MOLECULE |
|
1a5a_PLP_B_1 |
|
15 15 0 0 0 |
|
SMALL |
|
GASTEIGER |
|
|
|
@<TRIPOS>ATOM |
|
1 P 80.0380 12.7410 13.9710 P.3 1 UNL1 0.5329 |
|
2 O 78.6430 12.5360 13.6010 O.3 1 UNL1 -0.1145 |
|
3 O 80.1900 12.8190 15.4510 O.3 1 UNL1 -0.1145 |
|
4 O 80.7790 11.6460 13.5520 O.2 1 UNL1 -0.2224 |
|
5 O 80.3900 14.1140 13.5310 O.3 1 UNL1 -0.2653 |
|
6 N 84.8210 13.7150 11.8930 N.2 1 UNL1 -0.2452 |
|
7 C 84.8620 14.1610 10.5500 C.2 1 UNL1 0.0978 |
|
8 C 86.1730 14.0340 9.8400 C.3 1 UNL1 0.0555 |
|
9 C 83.6760 14.8100 10.0400 C.2 1 UNL1 0.2049 |
|
10 O 83.7040 15.3340 8.7800 O.2 1 UNL1 -0.2857 |
|
11 C 82.4250 14.9790 11.0050 C.2 1 UNL1 0.0182 |
|
12 C 80.9520 15.3130 10.3560 C.3 1 UNL1 0.0342 |
|
13 C 82.5230 14.5100 12.3790 C.2 1 UNL1 0.0261 |
|
14 C 81.5520 14.8850 13.4570 C.3 1 UNL1 0.1815 |
|
15 C 83.7440 13.8380 12.7770 C.2 1 UNL1 0.0965 |
|
@<TRIPOS>BOND |
|
1 10 9 1 |
|
2 8 7 1 |
|
3 9 7 1 |
|
4 9 11 2 |
|
5 12 11 1 |
|
6 7 6 2 |
|
7 11 13 1 |
|
8 6 15 1 |
|
9 13 15 2 |
|
10 13 14 1 |
|
11 14 5 1 |
|
12 5 1 1 |
|
13 4 1 2 |
|
14 2 1 1 |
|
15 1 3 1 |
|
|