NMPC 1546-trans-2-Pinanol (1268143)
  -OEChem-12162311283D

 29 30  0     1  0  0  0  0  0999 V2000
    1.6337   -1.6961    0.0380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2725   -0.3526   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0077   -0.2391   -0.9238 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0226    1.1652    0.2694 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5238    1.2092   -1.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3166   -0.3130   -0.1414 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1128    1.4698    1.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1403    0.3320    1.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825   -1.2741    1.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5516   -0.6228   -0.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4571    0.3214   -0.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0097   -0.8796   -1.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9109    1.7766    0.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2847    1.3267   -1.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2334    1.9690   -1.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2855    1.5914    2.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5928    2.4192    0.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1026    0.7315    1.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9096   -0.4198    2.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1124   -0.7606    2.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2616   -1.7516    1.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5757   -2.1016    1.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4347   -0.3906   -0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6647   -0.0644   -1.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6132   -1.6821   -1.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4217    0.1171   -0.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5130   -0.1021   -1.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3491    1.4057   -1.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7611   -2.0930   -0.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 29  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 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 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
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1268143

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
29 0.4
6 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <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>
001359AF00000001

> <PUBCHEM_MMFF94_ENERGY>
49.4864

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 17474393469651935696
12423570 1 12191189950303172641
12897270 3 18041287646455289006
13024252 1 13840848672135606852
137420 1 9960522389215607440
16945 1 18335428996827858277
23552423 10 18189614934496351774
29004967 10 17987781025348910347
369184 2 17630875011282208970
5084963 1 18118954793924955135
528886 8 17967536817200263453

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
2.67
1.49
1.39
0.07
0.02
0.16
-0.71
-0.66
-0.01
0.27
0.02
0.21
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
460.327

> <PUBCHEM_SHAPE_VOLUME>
128.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
