| @<TRIPOS>MOLECULE | |
| 1a5b_PLP_B_1 | |
| 15 15 0 0 0 | |
| SMALL | |
| GASTEIGER | |
| @<TRIPOS>ATOM | |
| 1 P 79.6600 12.7040 13.8890 P.3 1 UNL1 0.5329 | |
| 2 O 78.2660 12.6020 13.5480 O.3 1 UNL1 -0.1145 | |
| 3 O 79.8910 12.6790 15.3470 O.3 1 UNL1 -0.1145 | |
| 4 O 80.3390 11.6260 13.3960 O.2 1 UNL1 -0.2224 | |
| 5 O 80.0320 14.0520 13.4720 O.3 1 UNL1 -0.2653 | |
| 6 N 84.5420 13.7910 11.8870 N.2 1 UNL1 -0.2452 | |
| 7 C 84.5720 14.2770 10.5470 C.2 1 UNL1 0.0978 | |
| 8 C 85.9160 14.2420 9.8360 C.3 1 UNL1 0.0555 | |
| 9 C 83.3350 14.8810 10.0260 C.2 1 UNL1 0.2049 | |
| 10 O 83.3390 15.3910 8.7670 O.2 1 UNL1 -0.2857 | |
| 11 C 82.0580 14.9790 10.9600 C.2 1 UNL1 0.0182 | |
| 12 C 80.6040 15.3460 10.2720 C.3 1 UNL1 0.0342 | |
| 13 C 82.1410 14.4780 12.3430 C.2 1 UNL1 0.0261 | |
| 14 C 81.1680 14.8120 13.4140 C.3 1 UNL1 0.1815 | |
| 15 C 83.4130 13.8460 12.7670 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 4 1 2 | |
| 12 14 5 1 | |
| 13 5 1 1 | |
| 14 2 1 1 | |
| 15 1 3 1 | |