NMPC 1590-Verbenol (61126)
  -OEChem-12162311463D

 27 28  0     1  0  0  0  0  0999 V2000
   -0.1552   -2.5192    0.4470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916    0.4726    0.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8850   -0.5869   -0.8031 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1441    1.1858   -0.3174 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4276    0.6331   -1.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2644   -1.5715   -0.5261 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4422    0.5335    0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9483    0.0224    1.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3928    1.2547    0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4733   -0.8086   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5767    1.3840    0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7920   -1.0839   -1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1662    2.2770   -0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2123    1.2244   -2.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3098    0.4119   -2.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5271   -2.1158   -1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9940    0.8831    2.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7681   -0.6511    2.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0214   -0.4979    2.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6256    1.6289   -0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2435    0.6315    0.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3772    2.1288    0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3685   -1.3666    0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4588    0.7859    0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2895    1.9499    1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8616    2.0932   -0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9202   -2.9950    0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  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  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 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>
61126

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
3
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
10 -0.29
11 0.14
23 0.15
27 0.4
4 0.12
6 0.42
7 -0.25

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 2 8 9 hydrophobe
7 2 3 4 5 6 7 10 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>
0000EEC600000004

> <PUBCHEM_MMFF94_ENERGY>
35.3132

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 18273207616632164797
12423570 1 14903158100436548772
13024252 1 14852978799522295972
137420 1 7921669807314169061
14817 1 15171693848302195963
16945 1 18123185976661726638
19837323 101 15410633496127503232
20653085 51 15410078247345914176
21040471 1 18411423942194827700
2748010 2 18409455777531094335
29004967 10 17905329520234014307
369184 2 18056465369516484968
5084963 1 17488746649123082136
68250623 7 17632585941347809071

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
2.45
1.89
1.31
0.53
1.03
-0.05
-1.41
-0.48
0.27
-0.15
-0.41
-0.08
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
464.108

> <PUBCHEM_SHAPE_VOLUME>
127.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
