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XX_0000000001_001_001_001
RDKit 3D
5 4 0 0 0 0 0 0 0 0999 V2000
-0.0372 1.5779 0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0107 0.0264 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6771 -0.4966 -1.1839 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7202 -1.9805 -1.2328 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4448 -2.4914 -2.5064 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
M CHG 1 3 1
M END
> <SMILES_USERINPUT>
CCNCC
> <STATUS>
OK
> <COMMENT>
correct SMILES 3D structure successfully generated (#structures: 1; Protonation Abundance: 99.95%; Tautomerisation Abundance: 100%)
> <npr2>
0.94636673
> <npr1>
0.11207375
> <pmi2>
251.33347
> <pmi1>
29.764236
> <pmi3>
265.57724
> <pmi>
273.33746
> <pmiY>
167.30069
> <pmiZ>
75.545876
> <pmiX>
30.490913
$$$$
XX_0000000002_001_001_001
RDKit 3D
12 12 0 0 0 0 0 0 0 0999 V2000
0.1906 1.4156 0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0330 -0.1087 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7670 -0.7169 -0.9973 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1979 -0.6480 -0.8048 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8054 0.6364 -1.4304 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8673 0.1208 -2.4291 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3100 -1.1675 -2.8908 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8358 -1.7942 -1.6373 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5059 -0.3843 -0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7966 0.2344 -1.5223 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.6904 -1.7245 -0.4953 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.3503 0.0713 0.6196 F 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 9 1 0
3 4 1 0
4 8 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
9 10 1 0
9 11 1 0
9 12 1 0
M CHG 1 7 1
M END
> <SMILES_USERINPUT>
C1CNCC1OC(C(F)(F)F)C
> <STATUS>
OK
> <COMMENT>
correct SMILES 3D structure successfully generated (#structures: 4; Protonation Abundance: 99.88%; Tautomerisation Abundance: 100%)
> <npr2>
0.91831785
> <npr1>
0.22067128
> <pmi2>
1084.2975
> <pmi1>
260.55609
> <pmi3>
1180.7432
> <pmi>
1262.7983
> <pmiY>
167.13344
> <pmiZ>
209.69215
> <pmiX>
885.97278
$$$$
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