NMPC 1553-trans-pinocarveol (1201530)
  -OEChem-12162311353D

 27 28  0     1  0  0  0  0  0999 V2000
    2.5647   -0.8702   -0.2432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4258    0.0929    0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6828   -1.2795    0.0946 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3326    0.5498   -0.8950 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3828   -0.9328   -1.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550   -1.2970    1.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9465    0.8906   -0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5890   -0.2327    0.5842 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8656    0.1185   -0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3613    0.8085    1.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3957    2.1519   -0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3209   -2.1561    0.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6478    1.2882   -1.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1855   -1.1619   -2.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5378   -1.3462   -1.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0130   -2.2930    0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2563   -1.1629    2.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1149    0.1347    1.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5237   -0.3827    0.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2225    1.1480   -0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0131   -0.3790   -1.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3794    0.9160    1.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7566    1.8280    1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    0.2915    2.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2983    2.4255    0.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8772    2.9367   -0.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2346   -0.2046   -0.4760 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  9  1  0  0  0  0
  2 10  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  8  1  0  0  0  0
  6 16  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>
1201530

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
11 -0.3
25 0.15
26 0.15
27 0.4
4 0.12
7 -0.25
8 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
0012557A00000001

> <PUBCHEM_MMFF94_ENERGY>
40.2003

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 14236104058241019877
13024252 1 17096373830424017290
137420 1 11623187826983197967
14993402 34 18341612577244904574
15557651 10 17095230411028952758
16945 1 18334283250140878427
19837323 101 16913170080330875041
207724 885 18270409286746576850
21040471 1 17897728901167354340
21922407 69 17771056382939991428
241688 4 17838063602048934962
2748010 2 17970349423726097527
29004967 10 17822007558286626058
369184 2 18115288026036903626
5084963 1 18272368650784755665
54276843 12 18202273680607285171
63268167 104 18408887351647552656
68250623 7 18196940087213990863

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
2.77
1.65
1.22
0.48
0.37
-0.08
0.24
0.05
-0.72
-0.04
0.27
-0.08
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
463.228

> <PUBCHEM_SHAPE_VOLUME>
127.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
