| @<TRIPOS>MOLECULE | |
| 1a5b_IGP_A_1 | |
| 19 20 0 0 0 | |
| SMALL | |
| GASTEIGER | |
| @<TRIPOS>ATOM | |
| 1 C 50.3300 27.3370 14.7010 C.2 1 UNL1 0.0138 | |
| 2 C 51.4160 27.9240 15.1840 C.3 1 UNL1 0.1502 | |
| 3 C 50.6660 25.9280 14.4880 C.2 1 UNL1 0.0136 | |
| 4 C 51.9960 25.7800 14.9010 C.2 1 UNL1 0.0759 | |
| 5 C 49.9610 24.7620 14.0050 C.2 1 UNL1 0.0010 | |
| 6 N 52.4360 26.9350 15.3060 N.2 1 UNL1 -0.2659 | |
| 7 C 52.6810 24.5580 14.8720 C.2 1 UNL1 0.0187 | |
| 8 C 50.6770 23.5030 13.9890 C.2 1 UNL1 0.0001 | |
| 9 C 52.0090 23.4160 14.4040 C.2 1 UNL1 0.0015 | |
| 10 P 47.7240 29.1730 9.6450 P.3 1 UNL1 0.5327 | |
| 11 C 47.6220 28.6690 12.2510 C.3 1 UNL1 0.1894 | |
| 12 C 48.9790 28.1750 12.7770 C.3 1 UNL1 0.2160 | |
| 13 O 50.0340 29.0180 12.3100 O.3 1 UNL1 -0.2173 | |
| 14 C 49.0430 28.0650 14.3080 C.3 1 UNL1 0.2049 | |
| 15 O 47.8910 27.3730 14.8460 O.3 1 UNL1 -0.2157 | |
| 16 O 49.0270 30.0110 9.9090 O.3 1 UNL1 -0.1145 | |
| 17 O 46.4620 30.1750 9.4850 O.3 1 UNL1 -0.1145 | |
| 18 O 47.7810 28.4350 8.3050 O.2 1 UNL1 -0.2224 | |
| 19 O 47.4280 28.1810 10.8610 O.3 1 UNL1 -0.2674 | |
| @<TRIPOS>BOND | |
| 1 18 10 2 | |
| 2 17 10 1 | |
| 3 10 16 1 | |
| 4 10 19 1 | |
| 5 19 11 1 | |
| 6 11 12 1 | |
| 7 13 12 1 | |
| 8 12 14 1 | |
| 9 8 5 2 | |
| 10 8 9 1 | |
| 11 5 3 1 | |
| 12 14 1 1 | |
| 13 14 15 1 | |
| 14 9 7 2 | |
| 15 3 1 2 | |
| 16 3 4 1 | |
| 17 1 2 1 | |
| 18 7 4 1 | |
| 19 4 6 2 | |
| 20 2 6 1 | |