525
  -OEChem-04262423393D

 15 14  0     1  0  0  0  0  0999 V2000
    0.3372   -1.6121    0.1837 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1682    1.3843   -0.5735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8501    0.9616    0.5769 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7125   -0.4593    0.6339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2714   -0.8603   -0.6571 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5015   -0.3119   -0.3668 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5472    0.6095    0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9036    0.1627   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9543    0.1255   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3850   -0.3858   -1.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4502    1.6237   -0.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4108    0.6447    1.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9434   -2.2083   -0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0733    1.6910   -0.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7749    0.6755    0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
525

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
13
12
8
3
9
10
11
6
2
5
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
13 0.4
14 0.5
15 0.5
2 -0.65
3 -0.65
4 -0.57
5 -0.57
6 0.34
7 0.06
8 0.66
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 2 4 8 anion
3 3 5 9 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000020D00000001

> <PUBCHEM_MMFF94_ENERGY>
4.6897

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.724

> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 16877940542249549754
14325111 11 18411138056218021708
14390081 3 17632856399960245545
21040471 1 18340770441759155382
23552423 10 18340491075384878263
29004967 10 15936407840532589700
3248919 1 18272930522664417055
5084963 1 18410564098289729548

> <PUBCHEM_SHAPE_MULTIPOLES>
155.87
4.02
1.23
0.73
0.5
0.12
-0.01
-0.69
0.29
-0.09
-0.03
-0.02
-0.02
-0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
299.38

> <PUBCHEM_SHAPE_VOLUME>
94.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$