62412
  -OEChem-10101916173D

 16 15  0     0  0  0  0  0  0999 V2000
    2.4606    0.1866   -0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3691   -0.8804    0.0065 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7782    0.0381   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7017    0.8964   -1.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0531   -0.8048    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7075    0.9081    1.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4108   -0.3440    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6387    0.2748   -2.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5956    1.5241   -1.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1610    1.5725   -1.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0993   -1.4500    0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0951   -1.4579   -0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9485   -0.1737   -0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1562    1.5830    1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6011    1.5377    1.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6499    0.2948    2.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  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
M  END
> <PUBCHEM_COMPOUND_CID>
62412

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.49
2 -0.55
3 0.25
7 0.79

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
4 3 4 5 6 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>
0000F3CC00000001

> <PUBCHEM_MMFF94_ENERGY>
14.8106

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 12800668633172358793
20096714 4 17629493990275675736
23552449 1 17894621531078499292
24536 1 17986663766958627578
29004967 10 17676497176102472635
5084963 1 18334576832793926826
5943 1 17902836042837462405

> <PUBCHEM_SHAPE_MULTIPOLES>
133.21
2.47
1.08
1.05
1.14
0.01
-0.05
0
0.41
-0.33
-0.44
-0.3
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
250.174

> <PUBCHEM_SHAPE_VOLUME>
83.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$