638046
  -OEChem-04262405373D

 23 22  0     1  0  0  0  0  0999 V2000
   -0.7890    0.5989    0.4170 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6009    0.0010    0.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6763   -0.2732   -0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5551   -0.0692   -0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6737    2.0085   -0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9369   -1.6660    0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9198   -0.6001   -0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3049    0.6955    1.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -0.9944    1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0699    0.6206    1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2309   -0.3625   -1.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6438    0.2268   -0.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6964    0.9219   -0.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1389   -0.7201   -1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0158    2.6367    0.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2882    1.9939   -1.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6572    2.4906   -0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0271   -2.2730    0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6726   -2.1851   -0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3317   -1.6169    1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8371   -1.6074    0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3827    0.0494    0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5871   -0.6477   -0.9272 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
  1  5  1  0  0  0  0
  1  8  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  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
638046

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0009BC5E00000001

> <PUBCHEM_MMFF94_ENERGY>
1.7199

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.469

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18125715686977355138
12897270 3 18409730672960811838
16714656 1 18339082588299740057
20653085 51 15791729668038118494
21040471 1 17906727008008147112
22082395 3 18408604755874203819
23552423 10 18260550043316068554
23552449 1 18340486673370486232
29004967 10 18198059381360593603
5943 1 12150450493362658641

> <PUBCHEM_SHAPE_MULTIPOLES>
144.06
3.32
1.7
0.79
2.3
0.49
0.03
-1.57
-0.34
-1.06
-0.06
0.02
0.01
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
247.777

> <PUBCHEM_SHAPE_VOLUME>
98.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$