8038
 OpenBabel05082101303D

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.6572    0.5005   -0.6349 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842   -1.3166    0.4494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5144   -0.0413    0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5333   -0.2375   -0.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9059    1.4298    0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7587   -0.9029    0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6416   -0.1639    0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8293    0.7320    0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0288   -0.3506    1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3168   -1.2997   -1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9653    0.1417   -1.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6107    1.5572    1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3815    1.8124   -0.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0307    2.0522    0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4530   -0.7889    0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4905   -1.9624    0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2885   -0.6263   -0.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5425    1.6135    0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2261    1.0238   -0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6088    0.1943    0.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8038

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
4 0.28
7 0.66
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
3 3 5 6 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>
00001F6600000002

>  <PUBCHEM_MMFF94_ENERGY>
6.7992

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18059289976154128835
11062470 55 17095515236317479279
14390081 3 18202561782787287376
20651381 22 18410855503098953326
29004967 10 16877666746822089868
5084963 1 15985098617604263973
5460574 1 9295296035934987718

>  <PUBCHEM_SHAPE_MULTIPOLES>
152.9
4.17
1.25
0.8
0.65
0.17
-0.09
0.12
0.65
-0.35
0.19
-0.02
-0.02
-0.18

>  <PUBCHEM_SHAPE_SELFOVERLAP>
277.109

>  <PUBCHEM_SHAPE_VOLUME>
98.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
