NMPC 1427-P-Menthan-8-ol (10353)
  -OEChem-12162310443D

 31 31  0     0  0  0  0  0  0999 V2000
    2.0872   -0.0193    1.4101 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103    0.0032   -0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1851   -1.2615    0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1871    1.2636    0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3743   -0.0011    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6767   -1.2618   -0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6786    1.2635   -0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9883    0.0033   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8520   -0.0008   -0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6862    1.2614   -0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6819   -1.2505   -0.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4285    0.0068   -1.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0655   -1.3542    1.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2432   -2.1628   -0.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2408    2.1678   -0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667    1.3497    1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3126   -0.0040    1.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8057   -1.3337   -1.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1426   -2.1548    0.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1459    2.1533    0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8076    1.3411   -1.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3584    0.8826    0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9796    0.0022   -1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3574   -0.8871    0.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7692    1.1917   -0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5162    1.4120   -1.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3787    2.1593    0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3750   -2.1549   -0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7655   -1.1846   -0.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5113   -1.3890   -1.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0307   -0.0101    1.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  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
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  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 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  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>
10353

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
31 0.4
8 0.28

> <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>
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>
0000287100000001

> <PUBCHEM_MMFF94_ENERGY>
22.2278

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18411143536912685621
10857977 72 18412538834205868841
11062470 55 17530683221245154301
12032990 46 18410302401991130671
12524768 44 18336829783257901388
12897270 3 18409172112152717684
12932764 1 17167859755540121399
14325111 11 18410577275402497981
14993402 34 18409732889179747965
15310529 11 16805315600433203029
15775835 57 18408889567834716669
16945 1 18410007732542259095
170605 34 18041284373890890132
18186145 218 17748826302436541581
193761 8 17546167398722768127
19973954 147 18411705352741819108
20201158 50 18271811194015612118
21040471 1 18340202990458429292
23235685 24 18412262852302464589
23552423 10 18334859402760672062
2748010 2 18122626046407814285
3248919 1 18411975875404010983
369184 2 18411980260723823735
5084963 1 18271810064417808808
528886 8 18411983606324083698
7364860 26 18342177782705093460

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5.08
1.5
0.83
1.8
0
-0.16
0
0.27
-0.27
0.16
-0.37
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
429.532

> <PUBCHEM_SHAPE_VOLUME>
133.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
