67498
  -OEChem-05082406293D

 14 15  0     0  0  0  0  0  0999 V2000
   -2.3328    0.0414    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5751   -1.1217    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    0.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2850   -0.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9036    1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8960   -1.5030   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5203    1.1306   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0720    0.7127    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0706   -0.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9173    2.5810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9168   -2.5847   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0136    2.0915   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0362    1.2204    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0328   -1.2299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67498

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.02
10 0.15
11 0.15
12 0.15
13 0.15
14 0.15
2 -0.41
4 0.29
5 -0.15
6 -0.15
7 -0.01
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
5 1 2 3 4 7 rings
6 3 4 5 6 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
000107AA00000001

> <PUBCHEM_MMFF94_ENERGY>
23.7161

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.35

> <PUBCHEM_SHAPE_FINGERPRINT>
16945 1 18410856551070992964
18185500 45 18338515231604326042
21040471 1 18266460004204180448
23402655 69 18195790900733207949
23552423 10 18333454244074799870
241688 4 17906175049102551984
2748010 2 18410856581172654996
29004967 10 18334581221907560208
5084963 1 18272654583874144624

> <PUBCHEM_SHAPE_MULTIPOLES>
174.37
2.76
1.63
0.6
0.25
0
0
0
0
-0.21
0
-0.04
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
382.324

> <PUBCHEM_SHAPE_VOLUME>
95.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$