77932
  -OEChem-10271507473D

 22 21  0     0  0  0  0  0  0999 V2000
   -0.7648   -0.6927   -0.8893 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    0.6716   -0.8888 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8768    0.0192    0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8740   -0.0145    0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3117    1.4154   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0760   -0.8986    0.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3180   -1.4127   -0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0674    0.9124    0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3325    0.0806    1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3314   -0.0709    1.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0612    1.8040    0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4910    2.1384   -0.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7717    1.4153   -1.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7368   -0.4969    1.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7631   -1.8975    0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6694   -1.0037   -0.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0678   -1.7893    0.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5019   -2.1407   -0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7814   -1.4210   -1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7290    0.5220    1.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7488    1.9127    0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6626    1.0118   -0.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
77932

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
13
6
14
7
12
9
11
10
5
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.23
2 -0.23
3 0.23
4 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 3 5 6 hydrophobe
3 4 7 8 hydrophobe
4 1 2 3 4 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
0001306C00000001

> <PUBCHEM_MMFF94_ENERGY>
2.1001

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.264

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 15769786791723315473
10857977 72 18040995158913353733
12932764 1 17917427648543138932
14325111 11 18413388713470107993
14390081 3 18131347514056989808
15310529 11 18343017804671163971
15775835 57 17917713538688305035
177051 138 18334863843983761403
17834069 15 18191589648842312605
20711985 327 16732701666581236460
20715346 28 18411418384311786084
23552449 11 16733271264806363261
29004967 10 17822005411156451292
3248919 1 17822013120327329063

> <PUBCHEM_SHAPE_MULTIPOLES>
172.34
5.18
1.44
0.97
0.02
0
0.16
0.01
-1.55
-0.01
0.02
0
0
0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
280.156

> <PUBCHEM_SHAPE_VOLUME>
122.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
