Showing structure for FDB003571 (Aniline)

6115
  -OEChem-09032120343D

14 14  0     0  0  0  0  0  0999 V2000
   -2.4046    0.0000    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9941   -0.0002   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2969    1.2079   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2965   -1.2080   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0980    1.2080    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0984   -1.2078    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957    0.0002    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8289    2.1558   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8283   -2.1561   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6411    2.1486    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6417   -2.1482    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8818    0.0004    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9109   -0.8755   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9107    0.8756   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6115

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.9
10 0.15
11 0.15
12 0.15
13 0.4
14 0.4
2 0.1
3 -0.15
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 0.15
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
1 1 donor
6 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
000017E300000001

> <PUBCHEM_MMFF94_ENERGY>
26.062

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
18185500 45 18413102853342454591
20096714 4 18339080509371921546
21040471 1 18194682789768053636
23552423 10 17756721732179929598
29004967 10 18334019375771263993

> <PUBCHEM_SHAPE_MULTIPOLES>
139.08
2.25
1.47
0.6
0.8
0
0
0
0
-0.3
0
-0.03
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
286.078

> <PUBCHEM_SHAPE_VOLUME>
80.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI