11582
  -OEChem-04192404253D

 23 22  0     0  0  0  0  0  0999 V2000
   -1.7637    0.0036   -0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3333    0.0507   -0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7540   -0.0049    0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1510    0.0181   -0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9596   -1.2835    0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0843    1.2146    0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2360    0.0014    0.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4610   -0.0043   -1.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2137    0.9669   -1.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1976   -0.7884   -1.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6623   -0.9170    0.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6560    0.8471    0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2793   -0.8480   -1.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.9166   -1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4132   -1.2734    1.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200   -1.4128    0.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6464   -2.1616   -0.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4956    1.2266    1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1417    1.2065    0.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8935    2.1472   -0.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2256    0.0176    0.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1557    0.8741    1.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1664   -0.9002    1.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  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>
11582

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
00002D3E00000001

> <PUBCHEM_MMFF94_ENERGY>
1.1868

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.296

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18342735273127171736
12897270 3 9439395809373302704
12932764 1 17240481399349034100
14390081 3 17489584532891881864
20653085 51 15912217386584040825
29004967 10 18131637798312161934
3248919 1 18410291410990193086
5460574 1 16081365241720006532

> <PUBCHEM_SHAPE_MULTIPOLES>
144.06
4.48
1.06
0.91
3.17
0.05
0.07
-0.07
-1.01
-0.9
-0.22
0.02
-0.02
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
248.241

> <PUBCHEM_SHAPE_VOLUME>
97.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$