NMPC 919-Cyclohexane, 1-ethyl-2-methyl- (6432470)
  -OEChem-12012313003D

 27 27  0     1  0  0  0  0  0999 V2000
   -0.5492   -0.5405   -0.2730 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1384    0.9524   -0.2508 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4533   -1.4275    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3042    1.1105   -0.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8776   -1.2366   -0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3012    0.2279   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9684   -0.7760    0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3066    1.6227    1.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9736    0.0669   -0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5289   -0.8622   -1.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7706    1.5056   -0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1740   -2.4823    0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4217   -1.2094    1.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6196    2.1585   -0.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3316    0.8475   -1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9463   -1.6214   -1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5715   -1.8284    0.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4006    0.5702    1.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2917    0.3267   -0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0424   -0.5727    1.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2276   -1.8339    0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0495    2.6584    1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3550    1.6591    1.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2544    1.1072    1.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8919    1.1317   -0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8713   -0.0620   -1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9895   -0.2388   -0.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6432470

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 9 hydrophobe
6 1 2 3 4 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
006226D600000001

> <PUBCHEM_MMFF94_ENERGY>
8.7934

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
14128692 85 18410292497353291743
16945 1 18334577953363575294
18185500 45 18411140220823549106
21040471 1 17974571595737286318
23235685 24 18262514905065386564
23402655 69 18336812123212249901
23552333 60 18334290933752864738
23552423 10 18261680276628745542
241688 4 17974290919835528378
2748010 2 17905335370090182884
29004967 10 18040157331031889448
5084963 1 18336268933817742374
528886 8 18113329847129974245

> <PUBCHEM_SHAPE_MULTIPOLES>
185.22
3.27
1.65
0.9
1.44
0.12
-0.1
-0.44
0.55
-0.36
-0.31
0.05
0.26
-0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
352.331

> <PUBCHEM_SHAPE_VOLUME>
114

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
