|
@<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 |
|
|