ContaminantDB: Showing structure for CHEM007289: PRENYL ACETATE

14489
  -OEChem-09042102003D

21 20  0     0  0  0  0  0  0999 V2000
   -1.1257    0.5047   -0.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7029   -1.1376    0.3823 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3454    0.0171   -0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927    0.4129    0.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1168   -0.3103    0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701    0.8907    0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5515   -1.2710   -0.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3810   -0.0355   -0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3334    0.9290   -0.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1834    1.3732    1.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3750   -0.4991    1.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0859   -1.2701    0.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3832    0.3608    0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9050    1.1600   -0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3878    1.8209    0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3368   -1.8618   -0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6609   -1.8991   -0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8644   -1.0620   -1.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0195    1.1342   -1.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3724    1.8525   -0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3345    0.4889   -0.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  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
M  END
> <PUBCHEM_COMPOUND_CID>
14489

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
25
17
23
21
24
18
12
7
16
2
4
10
8
13
3
14
15
26
19
9
22
5
20
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 0.15
2 -0.57
3 -0.28
4 -0.29
5 0.42
6 0.14
7 0.14
8 0.66
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
3 3 6 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
0000389900000001

> <PUBCHEM_MMFF94_ENERGY>
7.0673

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18410854369417679592
12897270 3 18410293592522323336
12932764 1 17676487215930829873
14325111 11 18334856121268254554
14390081 3 17821725022621973525
15310529 11 18059857255228908044
177051 138 11383823887839502517
20201158 50 18272089379194988982
20279233 1 18412824685453684002
20645477 70 18059012782964816294
20651381 32 18131348570581820014
23402539 116 18187071880582114788
3248919 1 18201717327670733818

> <PUBCHEM_SHAPE_MULTIPOLES>
173.48
6.41
1.15
0.81
0.89
0.2
-0.04
-0.84
-1.15
-0.25
-0.13
0.03
0.05
0.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
319.642

> <PUBCHEM_SHAPE_VOLUME>
110.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM007289: PRENYL ACETATE

Structure for CHEM007289: PRENYL ACETATE