| @<TRIPOS>MOLECULE | |
| 1a3u_THP_A_1 | |
| 26 27 0 0 0 | |
| SMALL | |
| GASTEIGER | |
| @<TRIPOS>ATOM | |
| 1 P 5.1050 11.8360 25.9300 P.3 1 UNL1 0.5326 | |
| 2 P 6.4290 14.1910 20.3670 P.3 1 UNL1 0.5327 | |
| 3 O 5.1300 11.5720 27.3620 O.3 1 UNL1 -0.1145 | |
| 4 O 6.4170 11.9140 25.2990 O.3 1 UNL1 -0.1145 | |
| 5 O 4.0910 11.0840 25.1410 O.2 1 UNL1 -0.2224 | |
| 6 O 5.3010 14.2350 19.4190 O.2 1 UNL1 -0.2224 | |
| 7 O 7.5730 14.9980 19.8710 O.3 1 UNL1 -0.1145 | |
| 8 O 6.7750 12.8190 20.7790 O.3 1 UNL1 -0.1145 | |
| 9 C 4.8100 14.4640 22.4750 C.3 1 UNL1 0.1857 | |
| 10 O 5.9130 14.9270 21.6870 O.3 1 UNL1 -0.2675 | |
| 11 C 5.2040 14.3990 23.9350 C.3 1 UNL1 0.1748 | |
| 12 O 5.5370 15.6920 24.4200 O.3 1 UNL1 -0.3345 | |
| 13 C 4.0390 13.9840 24.8060 C.3 1 UNL1 0.1600 | |
| 14 O 4.5390 13.3630 25.9760 O.3 1 UNL1 -0.2700 | |
| 15 C 3.3480 15.2240 25.2460 C.3 1 UNL1 0.0840 | |
| 16 C 4.4390 16.2240 25.2040 C.3 1 UNL1 0.2017 | |
| 17 N 3.9260 17.5650 24.7330 N.am 1 UNL1 -0.2189 | |
| 18 C 3.6220 18.4280 25.7210 C.2 1 UNL1 0.3154 | |
| 19 O 3.8470 18.1880 26.9110 O.2 1 UNL1 -0.2518 | |
| 20 N 3.0750 19.6070 25.3480 N.am 1 UNL1 -0.2359 | |
| 21 C 2.8240 20.0260 24.0980 C.2 1 UNL1 0.2499 | |
| 22 O 2.2130 21.0760 23.9860 O.2 1 UNL1 -0.2700 | |
| 23 C 3.3060 19.1480 23.0600 C.2 1 UNL1 0.0469 | |
| 24 C 3.1820 19.5600 21.5870 C.3 1 UNL1 0.0372 | |
| 25 C 3.8600 17.9730 23.4060 C.2 1 UNL1 0.0714 | |
| 26 H 2.8380 20.2410 26.0930 H 1 UNL1 0.1594 | |
| @<TRIPOS>BOND | |
| 1 6 2 2 | |
| 2 7 2 1 | |
| 3 2 8 1 | |
| 4 2 10 1 | |
| 5 24 23 1 | |
| 6 10 9 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 5 1 2 | |
| 21 16 15 1 | |
| 22 4 1 1 | |
| 23 20 18 am | |
| 24 20 26 1 | |
| 25 18 19 2 | |
| 26 1 14 1 | |
| 27 1 3 1 | |