15413
  -OEChem-05042400523D

 18 17  0     0  0  0  0  0  0999 V2000
    0.7559    0.0000    0.8347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3885    0.0000   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3446   -1.2545   -0.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6283   -0.0083    0.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3537    1.2624   -0.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9593    0.0004    0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1122   -2.1444   -0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3113   -1.4182   -1.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3963   -1.1935   -1.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6378    0.8665    1.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6316   -0.8888    1.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5525   -0.0090    0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3855    1.2129   -1.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3224    1.4255   -1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1243    2.1480   -0.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0946    0.8999   -0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1016   -0.9078   -0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7780    0.0091    0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15413

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.56
2 0.28
6 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
4 2 3 4 5 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
00003C3500000001

> <PUBCHEM_MMFF94_ENERGY>
20.8596

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 12945054571480778807
139733 1 15410903924469200089
16714656 1 18410863161241887532
20096714 4 15841555141199256682
21040471 1 17489598843596207690
24536 1 16951663845222569112
29004967 10 17604153726015437896
5943 1 14781551092371001495

> <PUBCHEM_SHAPE_MULTIPOLES>
117.61
1.88
1.16
1.09
0.63
0.01
-0.06
0
0.57
-0.16
-0.49
-0.19
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
208.522

> <PUBCHEM_SHAPE_VOLUME>
79.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$