Showing structure for FDB010509 (Methylparaben)

7456
  -OEChem-09042104433D

19 19  0     0  0  0  0  0  0999 V2000
   -2.4002   -0.8394   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8165   -0.3105   -0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3204    1.4612    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3041    0.1886    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5334    1.3039    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2429   -1.0946    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9181    1.1361   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6277   -1.2625    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4654   -0.1470    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7479    0.3633    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8313   -0.7992   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278    2.3123   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3698   -1.9917    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600    2.0131   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0486   -2.2643    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2008   -1.8280   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1933   -0.2939   -0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1950   -0.2941    0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2399    0.5652   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  2 19  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
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7456

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.63
11 0.28
12 0.15
13 0.15
14 0.15
15 0.15
19 0.45
2 -0.53
3 -0.57
4 0.09
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 donor
1 3 acceptor
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00001D2000000001

> <PUBCHEM_MMFF94_ENERGY>
29.8116

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18411970360745104912
11062470 55 12757144688567038855
12032990 46 18341056237631435822
12897270 3 18408882958048716823
12932764 1 17203598285615475685
14325111 11 18410573989647086368
16945 1 18410575123349491558
20201158 50 18407760343723654219
21040471 1 18338516455954874464
21501925 9 18336816550737975626
23402655 69 18196357144805180421
23552423 10 18261396619782066821
2748010 2 18267866077538628462
5084963 1 18342459265585943072
528886 8 18339073792074810200
8809292 202 18115030826147220139

> <PUBCHEM_SHAPE_MULTIPOLES>
208.77
5.42
1.45
0.59
1.8
0.18
0
-1.06
0
0.05
0
-0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
435.192

> <PUBCHEM_SHAPE_VOLUME>
119.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI