| @<TRIPOS>MOLECULE | |
| 1a5s_PLP_B_1 | |
| 15 15 0 0 0 | |
| SMALL | |
| GASTEIGER | |
| @<TRIPOS>ATOM | |
| 1 P 79.5860 12.3030 14.0660 P.3 1 UNL1 0.5329 | |
| 2 O 78.2180 12.0800 13.5520 O.2 1 UNL1 -0.2224 | |
| 3 O 79.7230 12.5400 15.5140 O.3 1 UNL1 -0.1145 | |
| 4 O 80.5480 11.3060 13.5520 O.3 1 UNL1 -0.1145 | |
| 5 O 79.8930 13.7240 13.4930 O.3 1 UNL1 -0.2653 | |
| 6 N 84.1800 13.6190 11.8070 N.2 1 UNL1 -0.2452 | |
| 7 C 83.9590 14.2850 10.6320 C.2 1 UNL1 0.0978 | |
| 8 C 85.0180 14.2450 9.5240 C.3 1 UNL1 0.0555 | |
| 9 C 82.8020 15.0030 10.4570 C.2 1 UNL1 0.2049 | |
| 10 O 82.5760 15.6570 9.2720 O.2 1 UNL1 -0.2857 | |
| 11 C 81.8690 15.0590 11.4630 C.2 1 UNL1 0.0182 | |
| 12 C 80.5700 15.8940 11.2890 C.3 1 UNL1 0.0342 | |
| 13 C 82.0930 14.3960 12.6380 C.2 1 UNL1 0.0261 | |
| 14 C 81.0680 14.4770 13.7710 C.3 1 UNL1 0.1815 | |
| 15 C 83.2470 13.6730 12.8090 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 7 6 2 | |
| 6 12 11 1 | |
| 7 11 13 1 | |
| 8 6 15 1 | |
| 9 13 15 2 | |
| 10 13 14 1 | |
| 11 5 14 1 | |
| 12 5 1 1 | |
| 13 2 1 2 | |
| 14 4 1 1 | |
| 15 1 3 1 | |