| @<TRIPOS>MOLECULE | |
| 1a5u_ATP_E_1 | |
| 31 33 0 0 0 | |
| SMALL | |
| GASTEIGER | |
| @<TRIPOS>ATOM | |
| 1 P 47.4740 240.9190 57.5230 P.3 1 UNL1 0.2189 | |
| 2 P 50.0300 241.5490 58.6510 P.3 1 UNL1 0.2277 | |
| 3 P 50.4000 238.7700 59.5780 P.3 1 UNL1 0.5373 | |
| 4 C 47.7320 242.9890 55.9180 C.3 1 UNL1 0.1813 | |
| 5 O 46.8780 242.2930 56.7500 O.3 1 UNL1 -0.3112 | |
| 6 C 47.6020 244.4090 56.2930 C.3 1 UNL1 0.1822 | |
| 7 O 46.1850 244.7660 56.2450 O.3 1 UNL1 -0.3133 | |
| 8 C 48.0100 244.6810 57.7440 C.3 1 UNL1 0.2185 | |
| 9 O 49.4460 244.7130 57.9120 O.3 1 UNL1 -0.2174 | |
| 10 C 47.2410 245.9620 57.9900 C.3 1 UNL1 0.2573 | |
| 11 O 47.8760 247.1060 57.4150 O.3 1 UNL1 -0.2130 | |
| 12 C 45.9150 245.6690 57.3170 C.3 1 UNL1 0.3227 | |
| 13 N 42.7570 246.7450 61.1550 N.2 1 UNL1 0.0233 | |
| 14 O 48.1560 240.0410 56.4880 O.2 1 UNL1 -0.5170 | |
| 15 O 50.6150 242.8090 59.1380 O.3 1 UNL1 -0.4368 | |
| 16 O 49.5970 238.2350 58.4250 O.2 1 UNL1 -0.2221 | |
| 17 C 43.6330 247.5180 60.4250 C.2 1 UNL1 0.4723 | |
| 18 O 46.3320 240.2680 58.1800 O.3 1 UNL1 -0.4371 | |
| 19 O 50.6160 241.2000 57.3510 O.2 1 UNL1 -0.5168 | |
| 20 O 51.7810 238.3970 59.4200 O.3 1 UNL1 -0.1143 | |
| 21 N 44.4420 247.1410 59.4940 N.2 1 UNL1 0.0157 | |
| 22 O 48.4360 241.6210 58.5170 O.3 1 UNL1 -0.2700 | |
| 23 O 50.3580 240.4600 59.6190 O.3 1 UNL1 -0.2258 | |
| 24 O 49.8860 238.2350 60.7130 O.3 1 UNL1 -0.1143 | |
| 25 C 44.3270 245.8050 59.2740 C.2 1 UNL1 0.3612 | |
| 26 C 43.5410 244.9110 59.9570 C.2 1 UNL1 0.2581 | |
| 27 C 42.7110 245.4060 60.9550 C.2 1 UNL1 0.4441 | |
| 28 N 41.8860 244.6660 61.6900 N.pl3 1 UNL1 0.2185 | |
| 29 N 43.6780 243.6480 59.4580 N.2 1 UNL1 -0.1898 | |
| 30 C 44.5710 243.7980 58.4690 C.2 1 UNL1 0.2844 | |
| 31 N 44.9720 245.0800 58.2990 N.pl3 1 UNL1 -0.1246 | |
| @<TRIPOS>BOND | |
| 1 4 6 1 | |
| 2 4 5 1 | |
| 3 7 6 1 | |
| 4 7 12 1 | |
| 5 6 8 1 | |
| 6 14 1 2 | |
| 7 5 1 1 | |
| 8 12 10 1 | |
| 9 12 31 1 | |
| 10 19 2 2 | |
| 11 11 10 1 | |
| 12 1 18 1 | |
| 13 1 22 1 | |
| 14 8 9 1 | |
| 15 8 10 1 | |
| 16 31 30 1 | |
| 17 31 25 1 | |
| 18 16 3 2 | |
| 19 30 29 2 | |
| 20 22 2 1 | |
| 21 2 15 1 | |
| 22 2 23 1 | |
| 23 25 21 2 | |
| 24 25 26 1 | |
| 25 20 3 1 | |
| 26 29 26 1 | |
| 27 21 17 1 | |
| 28 3 23 1 | |
| 29 3 24 1 | |
| 30 26 27 2 | |
| 31 17 13 2 | |
| 32 27 13 1 | |
| 33 27 28 1 | |