58366789
  -OEChem-05082400363D

 21 20  0     0  0  0  0  0  0999 V2000
   -0.9716   -1.1175   -0.7087 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1779    0.3038    0.6285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0761    0.0411   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3116    0.0901   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1054   -0.1747    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5073    1.1592   -0.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7562   -1.3594   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4147    1.0573    0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.2926   -1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0815   -0.4401    0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2123    0.7168    1.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7933   -0.9963    1.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5340    2.1221   -0.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4949    0.9538   -1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8149    1.2640   -1.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9499   -1.6158    0.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6714   -1.5386   -0.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990   -2.0620   -0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6962    0.9153    1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3054    0.9293   -0.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0671    2.0917    0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58366789

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
3
7
4
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.34
2 -0.56
3 0.62
4 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
037A9B4500000001

> <PUBCHEM_MMFF94_ENERGY>
15.0205

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17677342739183191857
12932741 1 18041280963196038855
15310529 11 17968672531329124846
21040471 1 14117250394795154745
24536 1 17240482507123516374
29004967 10 18187093883177313376
369184 2 15936960937699327520
5084963 1 17969519133496296488

> <PUBCHEM_SHAPE_MULTIPOLES>
151.49
3.19
1.3
0.96
0.65
0.01
-0.05
-0.29
-0.43
0.33
0.22
-0.42
-0.01
0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
275.848

> <PUBCHEM_SHAPE_VOLUME>
99.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$