| @<TRIPOS>MOLECULE | |
| 1a5g_00L_H_1 | |
| 42 45 0 0 0 | |
| SMALL | |
| GASTEIGER | |
| @<TRIPOS>ATOM | |
| 1 N 15.8030 -11.7310 20.2580 N.am 1 UNL1 -0.1977 | |
| 2 C 14.3880 -11.6800 19.7870 C.3 1 UNL1 0.1615 | |
| 3 C 14.3520 -10.9100 18.4500 C.2 1 UNL1 0.2471 | |
| 4 O 13.2810 -10.5340 17.8590 O.2 1 UNL1 -0.2846 | |
| 5 C 13.4550 -10.9210 20.7580 C.3 1 UNL1 0.0335 | |
| 6 C 12.9150 -11.8770 21.7720 C.3 1 UNL1 0.0492 | |
| 7 C 12.1100 -11.3370 22.8370 C.3 1 UNL1 0.2205 | |
| 8 N 11.3720 -12.3250 23.5590 N.pl3 1 UNL1 -0.0865 | |
| 9 C 10.5880 -12.1520 24.5860 C.cat 1 UNL1 0.5346 | |
| 10 N 10.4390 -10.8990 25.0790 N.pl3 1 UNL1 0.1354 | |
| 11 N 9.8600 -13.1360 25.1200 N.pl3 1 UNL1 0.1354 | |
| 12 C 17.9370 -13.0140 20.9460 C.3 1 UNL1 0.1709 | |
| 13 C 14.2810 -12.2460 13.6500 C.2 1 UNL1 -0.0204 | |
| 14 N 19.1030 -15.1160 20.9130 N.3 1 UNL1 -0.2021 | |
| 15 N 14.7320 -12.3470 16.4930 N.am 1 UNL1 -0.1988 | |
| 16 O 16.3830 -14.0860 22.9910 O.2 1 UNL1 -0.2721 | |
| 17 O 16.5140 -11.1040 17.4890 O.2 1 UNL1 -0.2652 | |
| 18 C 19.1340 -12.9300 19.9920 C.3 1 UNL1 0.0499 | |
| 19 C 13.7470 -11.3090 12.7470 C.2 1 UNL1 -0.0042 | |
| 20 N 18.1770 -14.3160 21.6160 N.am 1 UNL1 -0.2129 | |
| 21 O 16.0150 -13.9840 20.0560 O.2 1 UNL1 -0.2715 | |
| 22 C 20.0460 -14.1410 20.3410 C.3 1 UNL1 0.0944 | |
| 23 C 12.4400 -11.5240 12.2560 C.2 1 UNL1 -0.0003 | |
| 24 N 16.1250 -16.7390 23.2510 N.3 1 UNL1 -0.1246 | |
| 25 C 19.6110 -16.2000 21.7990 C.3 1 UNL1 0.0941 | |
| 26 C 11.6740 -12.6230 12.7000 C.2 1 UNL1 -0.0000 | |
| 27 C 18.4750 -17.0050 22.4910 C.3 1 UNL1 0.0459 | |
| 28 C 12.2160 -13.5230 13.6610 C.2 1 UNL1 -0.0003 | |
| 29 C 17.5080 -16.1580 23.2780 C.3 1 UNL1 0.1519 | |
| 30 C 13.5280 -13.3270 14.1320 C.2 1 UNL1 -0.0042 | |
| 31 C 17.3450 -14.7490 22.6440 C.2 1 UNL1 0.2551 | |
| 32 C 15.7270 -12.0380 14.2340 C.3 1 UNL1 0.0498 | |
| 33 C 16.5330 -12.8940 20.3820 C.2 1 UNL1 0.2613 | |
| 34 C 15.7100 -12.9260 15.5360 C.3 1 UNL1 0.1202 | |
| 35 C 17.7600 -16.1380 24.8070 C.3 1 UNL1 0.0529 | |
| 36 C 15.3770 -11.4490 17.4510 C.2 1 UNL1 0.3014 | |
| 37 C 19.1990 -15.7640 25.1780 C.2 1 UNL1 -0.0203 | |
| 38 C 20.2050 -16.7560 25.2760 C.2 1 UNL1 -0.0042 | |
| 39 C 21.5340 -16.4000 25.5810 C.2 1 UNL1 -0.0003 | |
| 40 C 21.9080 -15.0910 25.8400 C.2 1 UNL1 -0.0000 | |
| 41 C 20.9110 -14.1170 25.8250 C.2 1 UNL1 -0.0003 | |
| 42 C 19.5940 -14.4370 25.4480 C.2 1 UNL1 -0.0042 | |
| @<TRIPOS>BOND | |
| 1 23 26 2 | |
| 2 23 19 1 | |
| 3 26 28 1 | |
| 4 19 13 2 | |
| 5 13 30 1 | |
| 6 13 32 1 | |
| 7 28 30 2 | |
| 8 32 34 1 | |
| 9 34 15 1 | |
| 10 15 36 1 | |
| 11 36 17 2 | |
| 12 36 3 1 | |
| 13 4 3 2 | |
| 14 3 2 1 | |
| 15 2 1 1 | |
| 16 2 5 1 | |
| 17 18 22 1 | |
| 18 18 12 1 | |
| 19 21 33 2 | |
| 20 1 33 1 | |
| 21 22 14 1 | |
| 22 33 12 1 | |
| 23 5 6 1 | |
| 24 14 20 1 | |
| 25 14 25 1 | |
| 26 12 20 1 | |
| 27 20 31 am | |
| 28 6 7 1 | |
| 29 25 27 1 | |
| 30 27 29 1 | |
| 31 31 16 2 | |
| 32 31 29 1 | |
| 33 7 8 1 | |
| 34 24 29 1 | |
| 35 29 35 1 | |
| 36 8 9 2 | |
| 37 9 10 1 | |
| 38 9 11 1 | |
| 39 35 37 1 | |
| 40 37 38 2 | |
| 41 37 42 1 | |
| 42 38 39 1 | |
| 43 42 41 2 | |
| 44 39 40 2 | |
| 45 41 40 1 | |