62484
 OpenBabel05082101303D

 17 16  0  0  1  0  0  0  0  0999 V2000
    0.4861   -1.3535    0.7951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3780    1.2035    0.6345 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2495   -0.3723   -0.2013 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3352    0.7011   -0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1562    0.1936   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7439    0.1687   -0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2805   -0.5412   -0.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3103   -0.8550   -1.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3165    1.1687    0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1245    1.4933   -0.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0207   -0.5718    0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4697    0.9867   -0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8225   -0.3000   -1.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1160   -0.5379   -1.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3282   -1.5674   -0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2306   -0.0439   -0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1199   -2.0951    0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 17  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  6  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62484

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
5
13
10
12
3
2
11
1
16
14
9
7
8
15
6
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.68
17 0.4
2 -0.57
3 0.34
5 0.45
7 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 2 acceptor
1 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
0000F4140000000A

>  <PUBCHEM_MMFF94_ENERGY>
3.3313

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 17703790357517840975
20096714 4 18339649940452240968
21040471 1 18187366558045550658
23552423 10 18340494348360908990
24536 1 17773020969700697701
29004967 10 12679468607354186078
5084963 1 18335137617846519276
5460574 1 7853581205523753116

>  <PUBCHEM_SHAPE_MULTIPOLES>
132.32
3.3
1.1
0.81
0.94
0.01
-0.01
-0.09
0.78
-0.16
-0.25
-0.11
0.09
-0.3

>  <PUBCHEM_SHAPE_SELFOVERLAP>
237.782

>  <PUBCHEM_SHAPE_VOLUME>
86

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
