|
@<TRIPOS>MOLECULE |
|
1a2b_GSP_A_1 |
|
32 34 0 0 0 |
|
SMALL |
|
GASTEIGER |
|
|
|
@<TRIPOS>ATOM |
|
1 P 13.4950 29.7620 28.2830 P.3 1 UNL1 0.2189 |
|
2 P 11.1620 28.6580 26.8020 P.3 1 UNL1 0.2262 |
|
3 P 8.4140 29.9140 26.7600 P.3 1 UNL1 0.4340 |
|
4 C 13.4480 28.5810 30.7250 C.3 1 UNL1 0.1813 |
|
5 O 14.1500 29.2130 29.6710 O.3 1 UNL1 -0.3112 |
|
6 C 14.2160 28.6240 32.0160 C.3 1 UNL1 0.1822 |
|
7 O 15.2880 27.6270 32.0370 O.3 1 UNL1 -0.3133 |
|
8 C 14.9130 29.9750 32.1750 C.3 1 UNL1 0.2185 |
|
9 O 14.9600 30.3820 33.5500 O.3 1 UNL1 -0.2174 |
|
10 C 16.3490 29.7310 31.6550 C.3 1 UNL1 0.2573 |
|
11 O 17.3160 30.5890 32.2230 O.3 1 UNL1 -0.2130 |
|
12 C 16.6170 28.2580 32.0380 C.3 1 UNL1 0.3226 |
|
13 N 20.2690 24.7350 31.3480 N.am 1 UNL1 0.0152 |
|
14 O 14.4040 29.5200 27.1490 O.2 1 UNL1 -0.5170 |
|
15 O 11.0350 27.2470 26.4810 O.3 1 UNL1 -0.4369 |
|
16 S 7.3590 30.3480 28.2900 S.3 1 UNL1 0.0416 |
|
17 C 19.6730 25.2040 32.5010 C.2 1 UNL1 0.5153 |
|
18 N 20.0480 24.7040 33.6630 N.pl3 1 UNL1 0.1552 |
|
19 O 12.9870 31.1530 28.4690 O.3 1 UNL1 -0.4371 |
|
20 O 11.6020 29.5360 25.6480 O.2 1 UNL1 -0.5168 |
|
21 O 8.9680 31.1250 26.0820 O.3 1 UNL1 -0.1305 |
|
22 N 18.7180 26.1520 32.5220 N.pl3 1 UNL1 0.0606 |
|
23 O 12.2440 28.7330 28.0130 O.3 1 UNL1 -0.2701 |
|
24 O 9.7490 29.0980 27.4300 O.3 1 UNL1 -0.2405 |
|
25 O 7.8360 28.8930 25.8210 O.2 1 UNL1 -0.2423 |
|
26 C 18.3940 26.6100 31.2890 C.2 1 UNL1 0.3517 |
|
27 C 18.9230 26.2250 30.0890 C.2 1 UNL1 0.2379 |
|
28 C 19.9620 25.1890 30.0600 C.2 1 UNL1 0.3673 |
|
29 O 20.5610 24.6970 29.0910 O.2 1 UNL1 -0.2463 |
|
30 N 18.3290 26.9340 29.0420 N.2 1 UNL1 -0.1913 |
|
31 C 17.4870 27.6970 29.6450 C.2 1 UNL1 0.2842 |
|
32 N 17.4600 27.5600 31.0280 N.pl3 1 UNL1 -0.1263 |
|
@<TRIPOS>BOND |
|
1 20 2 2 |
|
2 25 3 2 |
|
3 21 3 1 |
|
4 15 2 1 |
|
5 3 24 1 |
|
6 3 16 1 |
|
7 2 24 1 |
|
8 2 23 1 |
|
9 14 1 2 |
|
10 23 1 1 |
|
11 1 19 1 |
|
12 1 5 1 |
|
13 30 31 2 |
|
14 30 27 1 |
|
15 29 28 2 |
|
16 31 32 1 |
|
17 5 4 1 |
|
18 28 27 1 |
|
19 28 13 1 |
|
20 27 26 2 |
|
21 4 6 1 |
|
22 32 26 1 |
|
23 32 12 1 |
|
24 26 22 1 |
|
25 13 17 2 |
|
26 10 12 1 |
|
27 10 8 1 |
|
28 10 11 1 |
|
29 6 7 1 |
|
30 6 8 1 |
|
31 7 12 1 |
|
32 8 9 1 |
|
33 17 22 1 |
|
34 17 18 1 |
|
|