| @<TRIPOS>MOLECULE | |
| 1a2b_GSP_A_1 | |
| 32 34 0 0 0 | |
| SMALL | |
| GASTEIGER | |
| @<TRIPOS>ATOM | |
| 1 P 13.4950 29.7620 28.2830 P.3 1 UNL1 0.2189 | |
| 2 P 11.1620 28.6580 26.8020 P.3 1 UNL1 0.2262 | |
| 3 P 8.4140 29.9140 26.7600 P.3 1 UNL1 0.4340 | |
| 4 C 13.4480 28.5810 30.7250 C.3 1 UNL1 0.1813 | |
| 5 O 14.1500 29.2130 29.6710 O.3 1 UNL1 -0.3112 | |
| 6 C 14.2160 28.6240 32.0160 C.3 1 UNL1 0.1822 | |
| 7 O 15.2880 27.6270 32.0370 O.3 1 UNL1 -0.3133 | |
| 8 C 14.9130 29.9750 32.1750 C.3 1 UNL1 0.2185 | |
| 9 O 14.9600 30.3820 33.5500 O.3 1 UNL1 -0.2174 | |
| 10 C 16.3490 29.7310 31.6550 C.3 1 UNL1 0.2573 | |
| 11 O 17.3160 30.5890 32.2230 O.3 1 UNL1 -0.2130 | |
| 12 C 16.6170 28.2580 32.0380 C.3 1 UNL1 0.3226 | |
| 13 N 20.2690 24.7350 31.3480 N.am 1 UNL1 0.0152 | |
| 14 O 14.4040 29.5200 27.1490 O.2 1 UNL1 -0.5170 | |
| 15 O 11.0350 27.2470 26.4810 O.3 1 UNL1 -0.4369 | |
| 16 S 7.3590 30.3480 28.2900 S.3 1 UNL1 0.0416 | |
| 17 C 19.6730 25.2040 32.5010 C.2 1 UNL1 0.5153 | |
| 18 N 20.0480 24.7040 33.6630 N.pl3 1 UNL1 0.1552 | |
| 19 O 12.9870 31.1530 28.4690 O.3 1 UNL1 -0.4371 | |
| 20 O 11.6020 29.5360 25.6480 O.2 1 UNL1 -0.5168 | |
| 21 O 8.9680 31.1250 26.0820 O.3 1 UNL1 -0.1305 | |
| 22 N 18.7180 26.1520 32.5220 N.pl3 1 UNL1 0.0606 | |
| 23 O 12.2440 28.7330 28.0130 O.3 1 UNL1 -0.2701 | |
| 24 O 9.7490 29.0980 27.4300 O.3 1 UNL1 -0.2405 | |
| 25 O 7.8360 28.8930 25.8210 O.2 1 UNL1 -0.2423 | |
| 26 C 18.3940 26.6100 31.2890 C.2 1 UNL1 0.3517 | |
| 27 C 18.9230 26.2250 30.0890 C.2 1 UNL1 0.2379 | |
| 28 C 19.9620 25.1890 30.0600 C.2 1 UNL1 0.3673 | |
| 29 O 20.5610 24.6970 29.0910 O.2 1 UNL1 -0.2463 | |
| 30 N 18.3290 26.9340 29.0420 N.2 1 UNL1 -0.1913 | |
| 31 C 17.4870 27.6970 29.6450 C.2 1 UNL1 0.2842 | |
| 32 N 17.4600 27.5600 31.0280 N.pl3 1 UNL1 -0.1263 | |
| @<TRIPOS>BOND | |
| 1 20 2 2 | |
| 2 25 3 2 | |
| 3 21 3 1 | |
| 4 15 2 1 | |
| 5 3 24 1 | |
| 6 3 16 1 | |
| 7 2 24 1 | |
| 8 2 23 1 | |
| 9 14 1 2 | |
| 10 23 1 1 | |
| 11 1 19 1 | |
| 12 1 5 1 | |
| 13 30 31 2 | |
| 14 30 27 1 | |
| 15 29 28 2 | |
| 16 31 32 1 | |
| 17 5 4 1 | |
| 18 28 27 1 | |
| 19 28 13 1 | |
| 20 27 26 2 | |
| 21 4 6 1 | |
| 22 32 26 1 | |
| 23 32 12 1 | |
| 24 26 22 1 | |
| 25 13 17 2 | |
| 26 10 12 1 | |
| 27 10 8 1 | |
| 28 10 11 1 | |
| 29 6 7 1 | |
| 30 6 8 1 | |
| 31 7 12 1 | |
| 32 8 9 1 | |
| 33 17 22 1 | |
| 34 17 18 1 | |