NMPC 165-2,3-Pinanediol (62044)
  -OEChem-10102317023D

 30 31  0     1  0  0  0  0  0999 V2000
   -0.7175   -1.8301   -0.8182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4254    1.2350   -0.0560 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3273   -0.5029    0.8712 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5217   -0.1176   -0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9072    1.3075   -0.0169 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4869    0.9415    1.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9793   -0.7602    0.0976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2306    1.4518   -1.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3963    0.4943   -0.7180 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6891   -0.7555   -1.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8751   -0.2178    0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0581   -1.2458    1.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5579   -1.3004    1.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6296    2.1272   -0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2342    1.0911    2.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4311    1.4173    1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5871    2.4894   -1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1397    1.3015   -2.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416    0.1731   -1.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5177   -0.2869   -1.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9321   -1.8206   -1.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8293   -0.6829   -2.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9111    0.1808    1.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -1.2656    0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.3157    0.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9908   -1.4618    0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7555   -2.1798    1.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2611   -0.5127    1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4509   -2.6109   -0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7166    1.9399   -0.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 29  1  0  0  0  0
  2  9  1  0  0  0  0
  2 30  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62044

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
6
5
7
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.68
2 -0.68
29 0.4
30 0.4
7 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
3 4 10 11 hydrophobe
7 3 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
0000F25C00000001

> <PUBCHEM_MMFF94_ENERGY>
50.1328

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 16807555185286012852
12423570 1 14427904150822338734
13024252 1 15936700267897405800
137420 1 10178049263154625504
14817 1 13298662497425088998
15557651 10 18195503940270558001
16945 1 17823419301246975220
21040471 1 17970337131608863141
241688 4 15891651850204046331
2748010 2 18188766274686118613
29004967 10 17775566438003428200
369184 2 17968088703681946584
5084963 1 18337960102949920347
528886 8 17967808332216457920
68250623 7 17677635187632512445

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
2.9
1.61
1.34
0.37
0.13
-0.01
-0.44
0.3
-0.63
-0.19
0.26
-0.1
0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
492.774

> <PUBCHEM_SHAPE_VOLUME>
135.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
