pub_soft/rdkit
3
0
Fork 0
mirror of https://github.com/rdkit/rdkit.git synced 2026-06-04 21:54:27 +08:00
Code Issues Packages Projects Releases Wiki Activity
Files
master
rdkit/Code/GraphMol/FileParsers/test_data/Issue381.sdf
Greg Landrum 75a79b6327 initial import
2006-05-06 22:20:08 +00:00

647 lines
26 KiB
Plaintext
Raw Permalink Blame History

-ISIS- 05170416082D
30 32 0 0 1 0 0 0 0 0999 V2000
3.2000 1.0208 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
3.2000 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9120 -0.2125 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
4.6240 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6240 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9120 1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9120 2.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3397 1.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3379 -0.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4861 -0.2177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4843 1.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7667 1.0250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0500 1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0517 2.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3359 2.6779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3807 2.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3769 1.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3395 1.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7637 0.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0496 1.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7648 1.4226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7676 2.2484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0494 2.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3371 2.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6218 2.6618 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
3.9120 -1.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6208 -1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6167 -2.2750 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
3.9001 -2.6839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3290 -2.6911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14 15 1 0 0 0 0
1 2 1 0 0 0 0
15 16 2 0 0 0 0
5 8 1 0 0 0 0
16 17 1 0 0 0 0
1 6 1 0 0 0 0
17 18 2 0 0 0 0
18 13 1 0 0 0 0
4 9 1 0 0 0 0
12 19 1 6 0 0 0
2 3 1 0 0 0 0
8 20 2 0 0 0 0
2 10 2 0 0 0 0
20 21 1 0 0 0 0
3 4 1 0 0 0 0
21 22 2 0 0 0 0
1 11 1 0 0 0 0
22 23 1 0 0 0 0
4 5 2 0 0 0 0
23 24 2 0 0 0 0
24 8 1 0 0 0 0
11 12 1 0 0 0 0
24 25 1 0 0 0 0
5 6 1 0 0 0 0
3 26 1 0 0 0 0
12 13 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
13 14 2 0 0 0 0
28 29 1 0 0 0 0
6 7 2 0 0 0 0
28 30 1 0 0 0 0
M END
> <sample_id> (1513577)
1513577
$$$$
-ISIS- 05170416082D
33 36 0 0 1 0 0 0 0 0999 V2000
4.0417 -0.4458 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
4.0417 -1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7537 -1.6792 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
5.4657 -1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4657 -0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7537 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7537 0.7958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1814 -0.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1796 -1.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3278 -1.6844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3260 -0.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6083 -0.4417 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8917 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8934 0.7988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1775 1.2112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4610 0.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4647 -0.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1811 -0.4431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6054 -1.2667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8913 -0.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6064 -0.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6093 0.7818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8910 1.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1788 0.7841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4635 1.1951 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
4.7458 -2.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4583 -2.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4542 -3.7417 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
4.7358 -4.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7297 -4.9707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4402 -5.3907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1586 -4.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1664 -4.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5 8 1 0 0 0 0
16 17 1 0 0 0 0
1 6 1 0 0 0 0
17 18 2 0 0 0 0
18 13 1 0 0 0 0
4 9 1 0 0 0 0
12 19 1 6 0 0 0
2 3 1 0 0 0 0
8 20 2 0 0 0 0
2 10 2 0 0 0 0
20 21 1 0 0 0 0
3 4 1 0 0 0 0
21 22 2 0 0 0 0
1 11 1 0 0 0 0
22 23 1 0 0 0 0
4 5 2 0 0 0 0
23 24 2 0 0 0 0
24 8 1 0 0 0 0
11 12 1 0 0 0 0
24 25 1 0 0 0 0
5 6 1 0 0 0 0
3 26 1 0 0 0 0
12 13 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
13 14 2 0 0 0 0
6 7 2 0 0 0 0
14 15 1 0 0 0 0
1 2 1 0 0 0 0
15 16 2 0 0 0 0
28 33 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
M END
> <sample_id> (1513599)
1513599
$$$$
-ISIS- 05170416082D
28 30 0 0 1 0 0 0 0 0999 V2000
2.4167 1.2375 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
2.4167 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1287 0.0042 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
3.8407 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8407 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1287 1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1287 2.4792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5564 1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5546 -0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7028 -0.0010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7010 1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9833 1.2417 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2667 1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2684 2.4822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4475 2.8946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1640 2.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1603 1.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4439 1.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9804 0.4167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2663 1.2295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9814 1.6392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9843 2.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2660 2.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5538 2.4674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8385 2.8785 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
3.1287 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9208 -1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9167 -1.8583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13 14 2 0 0 0 0
6 7 2 0 0 0 0
14 15 1 0 0 0 0
1 2 1 0 0 0 0
15 16 2 0 0 0 0
5 8 1 0 0 0 0
16 17 1 0 0 0 0
1 6 1 0 0 0 0
17 18 2 0 0 0 0
18 13 1 0 0 0 0
4 9 1 0 0 0 0
12 19 1 6 0 0 0
2 3 1 0 0 0 0
8 20 2 0 0 0 0
2 10 2 0 0 0 0
20 21 1 0 0 0 0
3 4 1 0 0 0 0
21 22 2 0 0 0 0
1 11 1 0 0 0 0
22 23 1 0 0 0 0
4 5 2 0 0 0 0
23 24 2 0 0 0 0
24 8 1 0 0 0 0
11 12 1 0 0 0 0
24 25 1 0 0 0 0
5 6 1 0 0 0 0
3 26 1 0 0 0 0
12 13 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
M END
> <sample_id> (1513575)
1513575
$$$$
-ISIS- 05170416082D
29 31 0 0 1 0 0 0 0 0999 V2000
1.0417 -0.1958 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
1.0417 -1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7537 -1.4292 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
2.4657 -1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4657 -0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7537 0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7537 1.0458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1814 0.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1796 -1.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3278 -1.4344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3260 0.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3917 -0.1917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1083 0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1066 1.0488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8225 1.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5390 1.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5353 0.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8189 -0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3946 -1.0167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8913 -0.2038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6064 0.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6093 1.0318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8910 1.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1788 1.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4635 1.4451 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1.7537 -2.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4625 -2.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4583 -3.4917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1708 -3.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6 7 2 0 0 0 0
14 15 1 0 0 0 0
1 2 1 0 0 0 0
15 16 2 0 0 0 0
5 8 1 0 0 0 0
16 17 1 0 0 0 0
1 6 1 0 0 0 0
17 18 2 0 0 0 0
18 13 1 0 0 0 0
4 9 1 0 0 0 0
12 19 1 6 0 0 0
2 3 1 0 0 0 0
8 20 2 0 0 0 0
2 10 2 0 0 0 0
20 21 1 0 0 0 0
3 4 1 0 0 0 0
21 22 2 0 0 0 0
1 11 1 0 0 0 0
22 23 1 0 0 0 0
4 5 2 0 0 0 0
23 24 2 0 0 0 0
24 8 1 0 0 0 0
11 12 1 0 0 0 0
24 25 1 0 0 0 0
5 6 1 0 0 0 0
3 26 1 0 0 0 0
12 13 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
13 14 2 0 0 0 0
28 29 1 0 0 0 0
M END
> <sample_id> (1513576)
1513576
$$$$
-ISIS- 05170416082D
29 32 0 0 1 0 0 0 0 0999 V2000
1.7625 0.1167 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
1.7625 -0.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4745 -1.1167 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
3.1865 -0.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1865 0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4745 0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4745 1.3583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9022 0.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9004 -1.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0486 -1.1219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0468 0.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3292 0.1208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3875 0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3858 1.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1016 1.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8182 1.3593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8144 0.5281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0980 0.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3262 -0.7042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6121 0.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3273 0.5184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3301 1.3443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6119 1.7587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8996 1.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1843 1.7576 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2.4745 -1.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1833 -2.3542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
3.5909 -3.0658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0034 -2.3570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6 7 2 0 0 0 0
14 15 1 0 0 0 0
1 2 1 0 0 0 0
15 16 2 0 0 0 0
5 8 1 0 0 0 0
16 17 1 0 0 0 0
1 6 1 0 0 0 0
17 18 2 0 0 0 0
18 13 1 0 0 0 0
4 9 1 0 0 0 0
12 19 1 6 0 0 0
2 3 1 0 0 0 0
8 20 2 0 0 0 0
2 10 2 0 0 0 0
20 21 1 0 0 0 0
3 4 1 0 0 0 0
21 22 2 0 0 0 0
1 11 1 0 0 0 0
22 23 1 0 0 0 0
4 5 2 0 0 0 0
23 24 2 0 0 0 0
24 8 1 0 0 0 0
11 12 1 0 0 0 0
24 25 1 0 0 0 0
5 6 1 0 0 0 0
3 26 1 0 0 0 0
12 13 1 0 0 0 0
26 27 1 0 0 0 0
28 27 1 0 0 0 0
29 28 1 0 0 0 0
27 29 1 0 0 0 0
13 14 2 0 0 0 0
M END
> <sample_id> (1513559)
1513559
$$$$
-ISIS- 05170416082D
29 31 0 0 1 0 0 0 0 0999 V2000
3.5417 0.2375 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
3.5417 -0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2537 -0.9958 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
4.9657 -0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9657 0.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2537 0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2537 1.4792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6814 0.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6796 -1.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8278 -1.0010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8260 0.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1083 0.2417 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3917 0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3934 1.4822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6775 1.8946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0390 1.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0353 0.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6811 0.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1054 -0.5833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3913 0.2295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1064 0.6392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1093 1.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3910 1.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6788 1.4674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9635 1.8785 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
4.2537 -1.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9625 -2.2333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
4.9597 -3.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6784 -1.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6 7 2 0 0 0 0
14 15 1 0 0 0 0
1 2 1 0 0 0 0
15 16 2 0 0 0 0
5 8 1 0 0 0 0
16 17 1 0 0 0 0
1 6 1 0 0 0 0
17 18 2 0 0 0 0
18 13 1 0 0 0 0
4 9 1 0 0 0 0
12 19 1 6 0 0 0
2 3 1 0 0 0 0
8 20 2 0 0 0 0
2 10 2 0 0 0 0
20 21 1 0 0 0 0
3 4 1 0 0 0 0
21 22 2 0 0 0 0
1 11 1 0 0 0 0
22 23 1 0 0 0 0
4 5 2 0 0 0 0
23 24 2 0 0 0 0
24 8 1 0 0 0 0
11 12 1 0 0 0 0
24 25 1 0 0 0 0
5 6 1 0 0 0 0
3 26 1 0 0 0 0
12 13 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
13 14 2 0 0 0 0
27 29 1 0 0 0 0
M END
> <sample_id> (1513580)
1513580
$$$$
-ISIS- 05170416082D
31 34 0 0 1 0 0 0 0 0999 V2000
5.4833 -5.9125 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
5.4833 -6.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9074 -6.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9074 -5.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1954 -5.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1954 -4.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6230 -5.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6212 -7.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7695 -7.1510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7677 -5.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0500 -5.9083 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3333 -5.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3350 -4.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6192 -4.2554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9026 -4.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9064 -5.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6228 -5.9097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0470 -6.7333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3329 -5.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0481 -5.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0510 -4.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3327 -4.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6204 -4.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9051 -4.2715 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
6.1917 -7.1500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
6.1875 -7.9750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
5.4691 -8.3826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4630 -9.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1735 -9.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8919 -9.2163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8998 -8.3887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15 16 1 0 0 0 0
1 5 1 0 0 0 0
16 17 2 0 0 0 0
17 12 1 0 0 0 0
3 8 1 0 0 0 0
11 18 1 6 0 0 0
7 19 2 0 0 0 0
2 9 2 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
1 10 1 0 0 0 0
21 22 1 0 0 0 0
3 4 2 0 0 0 0
22 23 2 0 0 0 0
23 7 1 0 0 0 0
10 11 1 0 0 0 0
23 24 1 0 0 0 0
4 5 1 0 0 0 0
11 12 1 0 0 0 0
2 25 1 0 0 0 0
25 3 1 0 0 0 0
12 13 2 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
5 6 2 0 0 0 0
13 14 1 0 0 0 0
1 2 1 0 0 0 0
14 15 2 0 0 0 0
4 7 1 0 0 0 0
26 31 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
M END
> <sample_id> (1513607)
1513607
$$$$
-ISIS- 05170416082D
30 32 0 0 1 0 0 0 0 0999 V2000
1.0125 1.3625 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
1.0125 0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7245 0.1292 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
2.4365 0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4365 1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7245 1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7245 2.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1522 1.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1504 0.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2986 0.1240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2968 1.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4208 1.3667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1375 1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1358 2.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8516 3.0196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5682 2.6051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5644 1.7739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8480 1.3653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4238 0.5417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8621 1.3545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5773 1.7642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5801 2.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8619 3.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1496 2.5924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4343 3.0035 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1.7245 -0.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4333 -1.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4292 -1.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1417 -2.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8542 -1.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14 15 1 0 0 0 0
1 2 1 0 0 0 0
15 16 2 0 0 0 0
5 8 1 0 0 0 0
16 17 1 0 0 0 0
1 6 1 0 0 0 0
17 18 2 0 0 0 0
18 13 1 0 0 0 0
4 9 1 0 0 0 0
12 19 1 6 0 0 0
2 3 1 0 0 0 0
8 20 2 0 0 0 0
2 10 2 0 0 0 0
20 21 1 0 0 0 0
3 4 1 0 0 0 0
21 22 2 0 0 0 0
1 11 1 0 0 0 0
22 23 1 0 0 0 0
4 5 2 0 0 0 0
23 24 2 0 0 0 0
24 8 1 0 0 0 0
11 12 1 0 0 0 0
24 25 1 0 0 0 0
5 6 1 0 0 0 0
3 26 1 0 0 0 0
12 13 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
13 14 2 0 0 0 0
28 29 1 0 0 0 0
6 7 2 0 0 0 0
29 30 1 0 0 0 0
M END
> <sample_id> (1513566)
1513566
$$$$
-ISIS- 05170416082D
32 35 0 0 1 0 0 0 0 0999 V2000
5.1333 -4.3500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
5.1333 -5.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8454 -5.5833 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
6.5574 -5.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5574 -4.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8454 -3.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8454 -3.1083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2730 -3.9396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2712 -5.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4195 -5.5885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4177 -3.9396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7000 -4.3458 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9833 -3.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9850 -3.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2692 -2.6929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5526 -3.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5564 -3.9386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2728 -4.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6970 -5.1708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9829 -4.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6981 -3.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7010 -3.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9827 -2.7080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2704 -3.1201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5551 -2.7090 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
5.8375 -6.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4208 -6.9917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
6.2052 -7.7889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7845 -8.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5828 -8.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7985 -7.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2159 -6.7766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15 16 2 0 0 0 0
5 8 1 0 0 0 0
16 17 1 0 0 0 0
1 6 1 0 0 0 0
17 18 2 0 0 0 0
18 13 1 0 0 0 0
4 9 1 0 0 0 0
12 19 1 6 0 0 0
2 3 1 0 0 0 0
8 20 2 0 0 0 0
2 10 2 0 0 0 0
20 21 1 0 0 0 0
3 4 1 0 0 0 0
21 22 2 0 0 0 0
1 11 1 0 0 0 0
22 23 1 0 0 0 0
4 5 2 0 0 0 0
23 24 2 0 0 0 0
24 8 1 0 0 0 0
11 12 1 0 0 0 0
24 25 1 0 0 0 0
5 6 1 0 0 0 0
3 26 1 0 0 0 0
12 13 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
13 14 2 0 0 0 0
6 7 2 0 0 0 0
14 15 1 0 0 0 0
1 2 1 0 0 0 0
27 32 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
M END
> <sample_id> (1513606)
1513606
$$$$
Reference in New Issue View Git Blame Copy Permalink