|
@<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 |
|
|