ContaminantDB: Showing structure for CHEM005779: FURFURYL FORMATE

556916
  -OEChem-10091908163D

15 15  0     0  0  0  0  0  0999 V2000
    1.1503   -0.9738   -0.3241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5301   -0.3994    0.5201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5343    0.3291   -0.3812 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6434    0.2773   -0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8012    0.4266   -0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6380    1.1621    0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8329    0.4061    0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4833   -0.8867   -0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8824   -0.3412    0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0985    1.4719   -0.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0447    0.1337   -1.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5197    2.2200    0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    0.7593    0.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0357   -1.8112   -0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3258   -1.0151    1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
556916

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
8
10
5
2
7
6
4
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.28
12 0.15
13 0.15
14 0.15
15 0.06
2 -0.43
3 -0.57
4 -0.04
5 0.46
6 -0.15
7 -0.15
8 -0.01
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 3 acceptor
5 1 4 6 7 8 rings

> <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>
00087F7400000001

> <PUBCHEM_MMFF94_ENERGY>
6.2747

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18272652346322777404
11062470 55 18186238437482438437
12932764 1 17846779632902282729
14325111 11 18411419535642628491
20201158 50 18335701624277512267
20871998 22 17843129091390438182
29004967 10 18410014329807256584

> <PUBCHEM_SHAPE_MULTIPOLES>
167.61
5.21
1.02
0.68
3.58
0.01
-0.01
-0.14
-0.24
-0.54
0.01
0.08
0.01
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
341.809

> <PUBCHEM_SHAPE_VOLUME>
98

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM005779: FURFURYL FORMATE

Structure for CHEM005779: FURFURYL FORMATE