NMPC 1557-trans-Sabinol (6429076)
  -OEChem-12162311363D

 27 28  0     1  0  0  0  0  0999 V2000
    2.3899    1.4995    0.4047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6363    0.2589    0.0266 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1773   -0.9561    0.3760 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4050   -0.1008    1.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2369    1.2315   -0.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0173    0.0802   -0.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5455   -0.7083   -0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6842    0.7295   -0.5595 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4728   -1.3896   -0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0369    0.9614    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5346   -1.6061   -0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1767   -1.9718    0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2069   -0.5270    2.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2578    0.5245    2.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1042    2.2477   -0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0195    1.2324   -1.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0490    0.3687   -1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    0.8037   -1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4860   -1.7875    0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4954   -1.4778   -0.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8508   -2.0326   -1.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1351    0.6713    1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0261    0.8843   -0.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7305    2.0125    0.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083   -1.3305   -0.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3875   -2.6331    0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3993    2.4203    0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6429076

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
11 -0.3
12 0.1
13 0.1
14 0.1
2 -0.19
25 0.15
26 0.15
27 0.4
3 -0.06
4 -0.2
5 0.09
6 0.09
7 -0.18
8 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 6 9 10 hydrophobe
6 2 3 4 5 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
0062199400000001

> <PUBCHEM_MMFF94_ENERGY>
30.5894

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 17459477649649623085
11769659 78 18272080591544468351
12138202 97 17096930389228913802
12423570 1 17538306298363476554
12897270 3 18267019634121462999
12932764 1 18272382996007172749
14128692 85 18342737407715738662
15310529 11 18131067186121215031
161256 15 18115583738592940660
16945 1 18193548978494463639
20653085 51 18334587819172680881
21040471 1 18115595979328679956
21501502 16 18411417332060655070
21922407 69 17489046906223854434
21930827 45 16660945347013214187
23552423 10 18334857225117300991
241688 4 18042686100597140932
2748010 2 18333735736104857183
29004967 10 18334579074350026523
369184 2 18273217508100012057
5084963 1 17241053106360963855
528886 8 18336542729245345107
68250623 7 18411703205289780655
9939556 21 18342176635505629375

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.95
1.59
0.96
0.99
0.08
0.24
0.24
-0.32
-0.49
-0.15
0.1
-0.02
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
456.038

> <PUBCHEM_SHAPE_VOLUME>
130.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
