Showing structure for FDB006020 (trans-Rose oxide)

7093102
  -OEChem-10111920013D

29 29  0     1  0  0  0  0  0999 V2000
   -0.6675   -1.5242    0.2866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1207    0.8173   -0.6172 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6377    0.5762   -0.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8034   -0.5138   -0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0428   -0.2935    0.1264 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0067   -1.3249    0.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2997    1.8451    0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4449   -0.6176   -0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736    0.0556    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9580   -0.3306   -0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5164    1.3104    0.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6012    1.2327   -1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1132    1.5318   -1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5879    0.0620   -1.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8781   -1.0994   -1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8247   -0.3504    0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0385    0.2053    1.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9962   -0.8479    1.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4641   -2.3120    0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8577    1.5162    1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8328    2.7971    0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3632    2.0367    0.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5526   -1.5035   -0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9507   -1.2551   -1.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3967    0.4565   -1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6025   -0.4915    0.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9542    1.1250    1.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0964    2.1039    0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5122    1.7140    0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7093102

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
4
3
6
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.56
10 0.14
11 0.14
23 0.15
5 0.42
6 0.28
8 -0.29
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 9 10 11 hydrophobe
6 1 2 3 4 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
006C3B6E00000001

> <PUBCHEM_MMFF94_ENERGY>
16.5307

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18341608239671125552
10857977 72 18114457971808725107
124424 183 18341608175462601542
12932764 1 18131350842994260878
13024252 1 12829487047927409967
13380535 21 18188781534974141458
13839132 238 18269843012472624949
14144814 61 18040148505243393786
14325111 11 18408602539639255262
14390081 3 18341606014524391424
15775835 57 17968939686621087520
16945 1 18261673769969537347
17844478 74 18340494468419253867
19973954 147 18340205288461468840
20201158 50 18343301457428558110
20528008 55 18336258028821898895
20645464 45 18412549781829664455
20653085 51 17632296739846297273
20871998 184 18338805627423802711
21028194 46 18413105043881277156
21501502 16 18264485096479189834
21524375 3 18122902023926937453
23402539 116 18341041987088223063
3248919 1 18334851727785664702
369184 2 18202561804267151631
5084963 1 18113616785299797700
6333449 129 18408885131191502775
75552 356 18187367653056554367

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5.56
1.58
0.9
4.01
0.29
-0.01
0.41
-0.1
-0.88
0.38
-0.08
0.1
0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
426.302

> <PUBCHEM_SHAPE_VOLUME>
134.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI