ContaminantDB: Showing structure for CHEM006582: METHYL FURFURACRYLATE

5355414
  -OEChem-09042104333D

19 19  0     0  0  0  0  0  0999 V2000
   -1.9137    1.0562   -0.0263 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0712    0.8586    0.0180 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895   -1.4004   -0.0232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5381   -0.2386   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6110   -1.0797    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1553   -0.6166   -0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7498   -0.2392    0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2726    1.0503   -0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8547    0.2659   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2517   -0.2274   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4734    0.5709    0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5973   -2.1605    0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0563   -1.6832   -0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7883   -0.5362    0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6886    1.3381    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7442    2.0220   -0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7524    0.0261   -0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7379   -0.0035    0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0152    1.5202    0.0445 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 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5355414

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
6
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.28
10 0.71
11 0.28
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
2 -0.43
3 -0.57
4 0.09
5 -0.15
6 -0.11
7 -0.15
8 -0.01
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0051B79600000001

> <PUBCHEM_MMFF94_ENERGY>
15.7127

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410853235404018573
11062470 55 18410856568234998912
12932764 1 17346306111692810058
14144814 61 18409167692668293315
14325111 11 18410575067594102959
15775835 57 18342459244158585687
18186145 218 18335424513019144878
190213 19 17530967977318351207
20279233 1 18260271853762726555
20645477 56 18334012761996771525
20645477 70 18271525282290543502
20711985 327 16660364805010898678
20871998 184 18200600318958740871
23402539 116 18337099150716549527
23402655 69 18343295934142878613
3248919 1 17167872966701404650
449060 50 18335704965835856636

> <PUBCHEM_SHAPE_MULTIPOLES>
208.77
7.87
1.17
0.59
4.26
0.07
0
-1.27
-0.08
-0.17
0
-0.04
0
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
429.548

> <PUBCHEM_SHAPE_VOLUME>
121.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006582: METHYL FURFURACRYLATE

Structure for CHEM006582: METHYL FURFURACRYLATE