NMPC 450-5-methyl-2-(1-methylethyl)Cyclohexanol (1254)
  -OEChem-11112300493D

 31 31  0     1  0  0  0  0  0999 V2000
    0.4167    2.3656    0.4212 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7056   -0.0351    0.4283 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0704    1.1567   -0.1560 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1195   -1.3636   -0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1491   -0.2825   -0.3743 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5705    1.0447    0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3769   -1.4666    0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1959    0.0476    0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6356   -0.3844   -0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9640   -1.0757    0.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4009   -0.0067   -1.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6107    0.0011    1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0505    1.2366   -1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6057   -2.2170    0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2458   -1.4865   -1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0478   -0.3149   -1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0912    1.8891   -0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7507    1.1543    1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7607   -2.4073   -0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5344   -1.5097    1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987    0.9985    0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1928    0.4445   -0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0574   -1.3190   -0.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8026   -0.3576    1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7722   -2.0566    0.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -0.8974    0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7273   -1.1242    1.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -0.9567   -1.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4719    0.0983   -1.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9134    0.8109   -1.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2875    2.3126    1.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 31  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 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  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  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  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
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1254

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
19
9
13
3
16
17
21
18
5
20
10
11
4
22
15
7
2
14
8
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
3 0.28
31 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 8 10 11 hydrophobe
6 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
000004E600000001

> <PUBCHEM_MMFF94_ENERGY>
20.9969

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18333445439191448178
10353120 184 18412270531899129789
10857977 72 18271795813695286792
11206711 2 18409163286475154517
12032990 46 18411140212360533419
14993402 34 18412547630251476767
15310529 11 17094961056581774839
15775835 57 18114186370903890398
161256 15 17616549783416208691
16945 1 18413390947090641139
193761 8 17762615492245295851
20201158 50 18343019999336389046
20645476 183 17822587099773130102
20653085 51 16081370704728568263
20711985 344 18056221088845716428
21040471 1 17907865002774873840
22802520 49 17700707159283309982
23402539 116 18129362865472434774
23402655 69 18123165946068869677
23463225 33 18262796263756480202
23552423 10 17973445695846255015
2748010 2 18049722124801065919
29004967 10 16272204172181368834
5084963 1 17676481718314714110
53812654 25 18411128143518028502

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.55
1.71
0.9
1.11
0.6
0.22
-1.23
0.21
0.02
-0.29
-0.59
-0.01
-0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
426.915

> <PUBCHEM_SHAPE_VOLUME>
134.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
