11168
  -OEChem-04192408363D

  7  6  0     0  0  0  0  0  0999 V2000
   -0.7835   -0.8512    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8079    0.3383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7777    0.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7532   -0.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8380    0.3916   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5695    1.2555   -0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5696    1.2555    0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  4  3  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11168

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.27
2 -0.56
3 0.23
4 0.59

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 3 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
4

> <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>
00002BA000000001

> <PUBCHEM_MMFF94_ENERGY>
0.6236

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 18410856525469981255
21015797 1 18335701692933672383
5460574 1 18410856546760168932
5943 1 16475462391300021195

> <PUBCHEM_SHAPE_MULTIPOLES>
81.19
2.35
0.97
0.62
0.27
0.13
0
-0.65
0
-0.31
0
-0.05
0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
126.397

> <PUBCHEM_SHAPE_VOLUME>
57.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$