NMPC 310-3,4-dimethylcyclohexanol (97960)
  -OEChem-10152314313D

 25 25  0     1  0  0  0  0  0999 V2000
    2.9445    0.4088   -0.1038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7830    0.8265    0.2978 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1943   -0.5431   -0.2979 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6707    1.1642   -0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2014   -1.6416    0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6396    0.0623    0.3478 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2339   -1.2829   -0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6994    1.9646   -0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6106   -0.9588    0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8487    0.7661    1.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1720   -0.4684   -1.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7575    1.3383   -1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9708    2.1081    0.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -2.5891   -0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2679   -1.8098    1.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6732   -0.0130    1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9187   -2.0636    0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3488   -1.2593   -1.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7436    2.0237   -1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7178    1.8337    0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3391    2.9284    0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8437   -1.9618   -0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7228   -0.9700    1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3613   -0.2797   -0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1810    1.2590    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 25  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
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
97960

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
12
13
21
17
6
20
11
18
2
16
1
19
4
14
3
7
5
15
10
9
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
25 0.4
6 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
00017EA80000000C

> <PUBCHEM_MMFF94_ENERGY>
11.8543

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18410572894303832325
12897270 3 18411134761861989807
16714656 1 18339926029566258214
16945 1 18339355370062222506
18185500 45 18051409861927183583
193761 8 18194682553587232267
21040471 1 18122904231107454944
23235685 24 18338513148460771946
23402655 69 18268974429190411837
23552423 10 18261959522654715958
241688 4 18265900150737479058
2748010 2 18267868289420379574
29004967 10 18336549429452420819
5084963 1 18201722876842359178

> <PUBCHEM_SHAPE_MULTIPOLES>
179.35
3.2
1.93
0.65
0.64
0.22
0.01
0.1
-0.02
-0.72
-0.06
-0.02
-0.01
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
344.4

> <PUBCHEM_SHAPE_VOLUME>
109.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
