| @<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 | |