9228
  -OEChem-04252422553D

 14 15  0     0  0  0  0  0  0999 V2000
   -1.5325   -1.1551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6239    1.1095   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2515   -0.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3114    0.7035   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9233   -1.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8858    1.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1086   -0.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    0.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2913   -0.0235    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9246   -2.5069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8856    2.5184    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0629   -1.2022    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0338    1.2642    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3618   -0.1636    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9228

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.28
10 0.15
11 0.15
12 0.15
13 0.15
14 0.15
2 -0.57
3 0.14
4 0.23
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
5 1 2 3 4 9 rings
6 3 4 5 6 7 8 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>
0000240C00000001

> <PUBCHEM_MMFF94_ENERGY>
14.5437

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.267

> <PUBCHEM_SHAPE_FINGERPRINT>
16945 1 18410573985167288388
18185500 45 18338796715165696546
21040471 1 18266741466295956736
23402655 69 18195790909323110053
23552423 10 18333453148837066358
2748010 2 18410575101900970540
29004967 10 18334862705468891720
5084963 1 18272373113166034002

> <PUBCHEM_SHAPE_MULTIPOLES>
174.37
2.89
1.53
0.6
0.33
0
0
-0.01
0
-0.24
0
-0.03
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
386.322

> <PUBCHEM_SHAPE_VOLUME>
96.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$