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philopon/test.sdf

Created October 24, 2018 14:55
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test.sdf
benzene
RDKit 3D
12 12 0 0 0 0 0 0 0 0999 V2000
0.7943 -1.1490 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3607 0.1298 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5898 1.2681 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7866 1.1450 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3413 -0.1124 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5806 -1.2656 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4026 -2.0428 0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4183 0.2113 -0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0075 2.2686 -0.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4182 2.0293 -0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4222 -0.2172 0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0241 -2.2652 0.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
1 7 1 0
2 8 1 0
3 9 1 0
4 10 1 0
5 11 1 0
6 12 1 0
M END
$$$$
aspirin
RDKit 3D
21 21 0 0 0 0 0 0 0 0999 V2000
1.9436 -0.4925 1.2305 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1118 0.1017 0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4394 0.6630 -0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0046 0.1647 -0.6994 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2176 -0.3716 -0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4610 -1.7195 -0.6228 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6938 -2.2895 -0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7159 -1.5334 0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4614 -0.2038 0.4321 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2278 0.4011 0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0320 1.8131 0.3868 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9688 2.4743 0.8763 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1465 2.4504 0.1023 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1982 -0.0066 0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5680 1.7042 0.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6683 0.6683 -1.2487 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3498 -2.2841 -1.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8434 -3.3377 -0.5132 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6750 -1.9754 0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2518 0.4059 0.8514 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1184 3.3674 -0.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
11 13 1 0
10 5 1 0
3 14 1 0
3 15 1 0
3 16 1 0
6 17 1 0
7 18 1 0
8 19 1 0
9 20 1 0
13 21 1 0
M END
$$$$
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