| @<TRIPOS>MOLECULE | |
| 1a4g_ZMR_A_1 | |
| 23 23 0 0 0 | |
| SMALL | |
| GASTEIGER | |
| @<TRIPOS>ATOM | |
| 1 N -0.1890 55.1810 -8.6950 N.pl3 1 UNL1 -0.0835 | |
| 2 C 0.0430 54.0300 -9.3200 C.cat 1 UNL1 0.5348 | |
| 3 N -0.8960 53.0810 -9.4020 N.pl3 1 UNL1 0.1354 | |
| 4 N 1.2160 53.8670 -9.9260 N.pl3 1 UNL1 0.1354 | |
| 5 C -2.2500 58.2420 -5.5910 C.2 1 UNL1 0.4208 | |
| 6 O -3.1720 59.1980 -5.4520 O.co2 1 UNL1 -0.2371 | |
| 7 O -1.3720 58.0410 -4.8130 O.co2 1 UNL1 -0.2371 | |
| 8 C -2.3300 57.4010 -6.7980 C.2 1 UNL1 0.2172 | |
| 9 C -1.4680 56.3850 -6.9670 C.2 1 UNL1 0.0619 | |
| 10 C -1.5020 55.5410 -8.2050 C.3 1 UNL1 0.2297 | |
| 11 C -2.2900 56.1690 -9.2970 C.3 1 UNL1 0.1816 | |
| 12 N -2.6540 55.1780 -10.2990 N.am 1 UNL1 -0.1994 | |
| 13 C -3.5940 56.7640 -8.6860 C.3 1 UNL1 0.2224 | |
| 14 O -3.2710 57.7090 -7.6700 O.2 1 UNL1 -0.4683 | |
| 15 C -4.6460 57.3120 -9.6380 C.3 1 UNL1 0.2262 | |
| 16 O -3.8180 57.8920 -10.0820 O.3 1 UNL1 -0.2164 | |
| 17 C -5.8270 57.8570 -9.0220 C.3 1 UNL1 0.2185 | |
| 18 O -6.4010 56.6980 -8.4110 O.3 1 UNL1 -0.2174 | |
| 19 C -6.8360 58.4830 -9.9830 C.3 1 UNL1 0.2175 | |
| 20 O -7.4390 57.4730 -10.7910 O.3 1 UNL1 -0.2175 | |
| 21 C -2.1140 55.1230 -11.5200 C.2 1 UNL1 0.2420 | |
| 22 O -1.3800 55.9770 -11.9750 O.2 1 UNL1 -0.2733 | |
| 23 C -2.4680 53.8830 -12.3160 C.3 1 UNL1 0.0964 | |
| @<TRIPOS>BOND | |
| 1 23 21 1 | |
| 2 22 21 2 | |
| 3 21 12 1 | |
| 4 20 19 1 | |
| 5 12 11 1 | |
| 6 16 15 1 | |
| 7 19 17 1 | |
| 8 4 2 1 | |
| 9 15 17 1 | |
| 10 15 13 1 | |
| 11 3 2 1 | |
| 12 2 1 2 | |
| 13 11 13 1 | |
| 14 11 10 1 | |
| 15 17 18 1 | |
| 16 1 10 1 | |
| 17 13 14 1 | |
| 18 10 9 1 | |
| 19 14 8 1 | |
| 20 9 8 2 | |
| 21 8 5 1 | |
| 22 5 6 ar | |
| 23 5 7 ar | |