Showing structure for FDB023213 (alpha-Pinene-oxide)

91508
  -OEChem-03232313393D

27 29  0     1  0  0  0  0  0999 V2000
   -2.0751    0.5723    0.4820 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1639   -0.4607    0.9107 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1955   -0.5281    0.2474 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3352   -0.3087   -0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9239    1.2025   -0.1389 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4345    0.5299   -0.8021 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6196    0.9717    1.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3175    1.5259   -1.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8733   -1.8396    0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -0.6227    0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1225   -1.0425   -1.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3059   -1.2363    1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7385    1.9092   -0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0506    0.3446   -1.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4720    1.0123    2.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1560    1.6131    1.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6806    2.5323   -0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0292    1.5346   -2.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0579   -2.2583    1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8385   -1.7620   -0.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2572   -2.5521   -0.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9898   -0.1457    1.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570   -1.7013    0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4855   -0.3007   -0.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8827   -0.7397   -2.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2310   -2.1243   -1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -0.8972   -1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  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  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91508

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.3
14 0.1
2 0.08
3 -0.02
6 -0.05
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 4 10 11 hydrophobe
8 1 2 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
0001657400000001

> <PUBCHEM_MMFF94_ENERGY>
42.5702

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 14952138616318580764
12716758 59 18046054970012399938
13024252 1 15575581058263896818
137420 1 15367322388737046356
14128692 85 18337402654849598510
16945 1 18338519638235523020
21040471 1 17753304505685167221
241688 4 18187359977992233537
2748010 2 18261667198468945607
29004967 10 17703792492116645330
369184 2 18188206490534862674
5084963 1 18265604558150486347
68250623 7 18189056558872770876

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
2.65
1.6
1.25
0.35
0.05
0.09
0.88
-0.17
-0.37
0.2
0.21
-0.09
0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
471.889

> <PUBCHEM_SHAPE_VOLUME>
125.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI