Showing structure for FDB008791 (1-Methoxy-4-methylbenzene)

7731
  -OEChem-09042104183D

19 19  0     0  0  0  0  0  0999 V2000
    2.3438   -0.4983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7601    0.1242    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9981   -0.2942   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8893    1.2139   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2516   -1.1747    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4898    1.0048   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1275   -1.3839   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2344    0.3476    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1763    0.6605    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2744    2.2304   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9197   -2.0319   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1086    1.8956   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5177   -2.3980   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7575   -0.4647    0.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4933    1.2761    0.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6056    0.4062   -1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0380    1.2550    0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0390    1.2550   -0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2144    0.3125    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7731

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.36
10 0.15
11 0.15
12 0.15
13 0.15
2 -0.14
3 0.08
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 0.14
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
6 2 3 4 5 6 7 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>
00001E3300000001

> <PUBCHEM_MMFF94_ENERGY>
30.1827

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18336540615984162313
14325111 11 18410855443016968321
15310529 11 16732973211171500177
16714656 1 18410575084673628454
16945 1 18410575076110080581
193761 8 17545883728616939973
20871998 184 18129387175082581063
21040471 1 18410856538196679555
21293036 1 18410567405625544325
23235685 24 18411132532921734057
23402655 69 18195790896643962469
23552423 10 18044374057140786300
2748010 2 18123187071994425133
29004967 10 18041288685763540921
369184 2 16225760835288870912
5084963 1 18200592497242428784
528886 8 18411414029283539099

> <PUBCHEM_SHAPE_MULTIPOLES>
179.35
4.18
1.36
0.61
0.83
0.16
0
-0.83
0
-0.09
0
-0.02
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
366.532

> <PUBCHEM_SHAPE_VOLUME>
105

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI