NMPC 407-4-Bromocyclohexene (520736)
  -OEChem-11112300333D

 16 16  0     1  0  0  0  0  0999 V2000
   -2.1302   -0.0147   -1.0281 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534    0.1066    0.6100 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2535   -1.1798    0.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1629    1.3499    0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8842   -1.3438   -0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1264    1.1439   -0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5894   -0.0620   -0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7975    0.2132    1.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9053   -2.0611    0.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1836   -1.1644    1.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953    1.6454    1.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7007    2.1966    0.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4966   -1.7713   -1.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6092   -2.0644    0.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7044    2.0279   -0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5238   -0.1291   -1.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  2  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
520736

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.23
15 0.15
16 0.15
2 0.23
4 0.14
5 0.14
6 -0.29
7 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 hydrophobe
6 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0007F22000000001

> <PUBCHEM_MMFF94_ENERGY>
1.1918

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 9056631038520735383
18185500 45 17978789008798363807
21040471 1 18190178069069803384
24536 1 18336563658605076384
29004967 10 18201999953862268347
5084963 1 17676779767559657507
5943 1 13511217727454088889

> <PUBCHEM_SHAPE_MULTIPOLES>
150
2.23
1.51
1.05
0.94
0.02
-0.03
-0.04
-0.89
-0.38
0.2
0.28
0.05
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
276.673

> <PUBCHEM_SHAPE_VOLUME>
95.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
