| @<TRIPOS>MOLECULE | |
| 1a4g_ZMR_B_1 | |
| 23 23 0 0 0 | |
| SMALL | |
| GASTEIGER | |
| @<TRIPOS>ATOM | |
| 1 N 31.6190 36.8560 -27.7440 N.pl3 1 UNL1 -0.0835 | |
| 2 C 31.3610 35.9020 -26.8420 C.cat 1 UNL1 0.5348 | |
| 3 N 30.2720 35.1530 -26.9660 N.pl3 1 UNL1 0.1354 | |
| 4 N 32.2000 35.7130 -25.8180 N.pl3 1 UNL1 0.1354 | |
| 5 C 29.5970 40.0010 -30.9350 C.2 1 UNL1 0.4208 | |
| 6 O 29.6760 40.4360 -32.1910 O.co2 1 UNL1 -0.2371 | |
| 7 O 28.9740 40.5490 -30.0840 O.co2 1 UNL1 -0.2371 | |
| 8 C 30.2980 38.7360 -30.6390 C.2 1 UNL1 0.2172 | |
| 9 C 30.2460 38.2330 -29.3870 C.2 1 UNL1 0.0619 | |
| 10 C 30.9500 36.9580 -29.0430 C.3 1 UNL1 0.2297 | |
| 11 C 31.9240 36.5490 -30.1200 C.3 1 UNL1 0.1816 | |
| 12 N 32.1080 35.1260 -29.9050 N.am 1 UNL1 -0.1994 | |
| 13 C 31.2960 36.7770 -31.4810 C.3 1 UNL1 0.2224 | |
| 14 O 30.9500 38.1280 -31.6480 O.2 1 UNL1 -0.4683 | |
| 15 C 32.1690 36.2990 -32.6490 C.3 1 UNL1 0.2262 | |
| 16 O 33.3870 37.0330 -32.7330 O.3 1 UNL1 -0.2164 | |
| 17 C 31.4560 36.3720 -33.9960 C.3 1 UNL1 0.2185 | |
| 18 O 30.2830 35.5860 -33.8940 O.3 1 UNL1 -0.2174 | |
| 19 C 32.3060 35.9010 -35.1940 C.3 1 UNL1 0.2175 | |
| 20 O 32.5630 34.5010 -35.1610 O.3 1 UNL1 -0.2175 | |
| 21 C 33.2620 34.5830 -29.5770 C.2 1 UNL1 0.2420 | |
| 22 O 34.2630 35.2350 -29.3330 O.2 1 UNL1 -0.2733 | |
| 23 C 33.3330 33.0730 -29.6850 C.3 1 UNL1 0.0964 | |
| @<TRIPOS>BOND | |
| 1 19 20 1 | |
| 2 19 17 1 | |
| 3 17 18 1 | |
| 4 17 15 1 | |
| 5 16 15 1 | |
| 6 15 13 1 | |
| 7 6 5 ar | |
| 8 14 13 1 | |
| 9 14 8 1 | |
| 10 13 11 1 | |
| 11 5 8 1 | |
| 12 5 7 ar | |
| 13 8 9 2 | |
| 14 11 12 1 | |
| 15 11 10 1 | |
| 16 12 21 1 | |
| 17 23 21 1 | |
| 18 21 22 2 | |
| 19 9 10 1 | |
| 20 10 1 1 | |
| 21 1 2 2 | |
| 22 3 2 1 | |
| 23 2 4 1 | |