Showing structure for FDB016844 (1-Phenylethyl formate)

346286
  -OEChem-09042108373D

21 21  0     1  0  0  0  0  0999 V2000
    2.1772    0.0787   -0.4495 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4268    1.7877    0.9201 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3152   -0.8524    0.2150 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1059   -0.4220    0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5709   -2.2490   -0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5164    0.2678   -1.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0247   -0.7096    1.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8454    0.6702   -1.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3539   -0.3073    0.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7641    0.3826   -0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1202    1.3533    0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6043   -0.8677    1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3549   -2.2776   -1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9551   -3.0061    0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6255   -2.5206   -0.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1692    0.4847   -1.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7180   -1.2477    1.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1664    1.2023   -2.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0696   -0.5317    1.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7993    0.6945   -0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8202    1.9686   -0.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  2  0  0  0  0
  7 17  1  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
346286

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
1
4
6
9
2
5
8
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 -0.15
11 0.66
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.06
3 0.42
4 -0.14
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
6 4 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
000548AE00000003

> <PUBCHEM_MMFF94_ENERGY>
28.5771

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17313391170669766185
11031198 65 18411144640408193996
12326174 3 18130797724210391886
12423570 1 11526217262217813143
12524768 44 18113900438020242639
13839132 238 17822003173251786397
15219456 202 18187368709602717350
15775835 57 17917713564410999737
16945 1 18413388722086442315
20201158 50 18261673653852608474
20645464 45 17967527965325407297
20711978 78 18411981325680755438
21040471 1 16661481780086528007
23211744 41 18113892805641733691
23552423 10 15482680060757876477
2748010 2 17749393629040966615
29004967 10 18269552741265949682
369184 2 18409447003287363833
5084963 1 17749395810604609207

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
3.61
1.69
1.13
0.85
0.26
-0.01
-0.42
0.02
-1.36
0.07
0.38
-0.1
0.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
441.873

> <PUBCHEM_SHAPE_VOLUME>
122.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI