| @<TRIPOS>MOLECULE | |
| 1a2t_THP_A_1 | |
| 26 27 0 0 0 | |
| SMALL | |
| GASTEIGER | |
| @<TRIPOS>ATOM | |
| 1 P 5.0150 11.7680 26.1130 P.3 1 UNL1 0.5326 | |
| 2 P 6.3310 13.9750 20.3380 P.3 1 UNL1 0.5327 | |
| 3 O 5.1290 11.5930 27.5610 O.3 1 UNL1 -0.1145 | |
| 4 O 6.2860 11.6720 25.4090 O.2 1 UNL1 -0.2224 | |
| 5 O 3.9070 11.0760 25.4710 O.3 1 UNL1 -0.1145 | |
| 6 O 5.3900 14.0120 19.1520 O.2 1 UNL1 -0.2224 | |
| 7 O 7.5780 14.7520 20.0700 O.3 1 UNL1 -0.1145 | |
| 8 O 6.5230 12.6420 20.9150 O.3 1 UNL1 -0.1145 | |
| 9 C 4.5760 14.1690 22.3780 C.3 1 UNL1 0.1857 | |
| 10 O 5.5810 14.7250 21.5180 O.3 1 UNL1 -0.2675 | |
| 11 C 5.0710 14.2610 23.8170 C.3 1 UNL1 0.1748 | |
| 12 O 5.3360 15.6190 24.2010 O.3 1 UNL1 -0.3345 | |
| 13 C 3.9920 13.8470 24.7520 C.3 1 UNL1 0.1600 | |
| 14 O 4.5940 13.3270 25.9700 O.3 1 UNL1 -0.2700 | |
| 15 C 3.2340 15.1330 24.9630 C.3 1 UNL1 0.0840 | |
| 16 C 4.3240 16.1230 25.0920 C.3 1 UNL1 0.2017 | |
| 17 N 3.8710 17.4690 24.7020 N.am 1 UNL1 -0.2189 | |
| 18 C 3.5540 18.3270 25.7080 C.2 1 UNL1 0.3154 | |
| 19 O 3.8460 18.1860 26.8730 O.2 1 UNL1 -0.2518 | |
| 20 N 2.9340 19.4420 25.3690 N.am 1 UNL1 -0.2359 | |
| 21 C 2.7170 19.8770 24.0810 C.2 1 UNL1 0.2499 | |
| 22 O 2.1260 20.9440 23.8940 O.2 1 UNL1 -0.2700 | |
| 23 C 3.2110 19.0110 23.0370 C.2 1 UNL1 0.0469 | |
| 24 C 2.9730 19.4360 21.5660 C.3 1 UNL1 0.0372 | |
| 25 C 3.7860 17.8500 23.3850 C.2 1 UNL1 0.0714 | |
| 26 H 2.5820 20.0100 26.1250 H 1 UNL1 0.1594 | |
| @<TRIPOS>BOND | |
| 1 6 2 2 | |
| 2 7 2 1 | |
| 3 2 8 1 | |
| 4 2 10 1 | |
| 5 10 9 1 | |
| 6 24 23 1 | |
| 7 9 11 1 | |
| 8 23 25 2 | |
| 9 23 21 1 | |
| 10 25 17 1 | |
| 11 11 12 1 | |
| 12 11 13 1 | |
| 13 22 21 2 | |
| 14 21 20 am | |
| 15 12 16 1 | |
| 16 17 16 1 | |
| 17 17 18 am | |
| 18 13 15 1 | |
| 19 13 14 1 | |
| 20 15 16 1 | |
| 21 20 18 am | |
| 22 20 26 1 | |
| 23 4 1 2 | |
| 24 5 1 1 | |
| 25 18 19 2 | |
| 26 14 1 1 | |
| 27 1 3 1 | |