gochem/resources/ethanol.sdf
chemistry-software 0841f1190b SDF molfile parser
2024-09-26 13:50:26 +02:00

24 lines
873 B
Plaintext

CT1001214542
9 8 0 0 0 999 V2000
-0.0173 1.4248 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4181 1.9544 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5445 1.7859 -0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5275 1.7763 0.9067 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8759 -0.4094 0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9453 1.5933 0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9283 1.6028 -0.8978 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4033 3.0442 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
2 6 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
M END
$$$$