13594
 OpenBabel05082101303D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.2931   -0.0141    0.0732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1010   -1.2230    0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -1.2901   -0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8535    0.0223   -0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0667   -0.0174   -0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0160    1.2603   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3190    1.2620    0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0158   -1.2076    1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6708   -2.1216    0.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2390   -1.4396   -1.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8389   -2.1309    0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7534    0.1398    0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1838   -0.0940   -1.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5407    2.2118   -0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8828    2.1828    0.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
13594

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
14 0.15
15 0.15
3 0.06
4 0.14
5 0.49
6 -0.29
7 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
6 2 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
0000351A00000001

>  <PUBCHEM_MMFF94_ENERGY>
1.7554

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18410860970745275964
18185500 45 16972801195719981431
20096714 4 17834959672276102981
21040471 1 18265899042583279365
23552423 10 18188217507136877174
29004967 10 18411989082439034787

>  <PUBCHEM_SHAPE_MULTIPOLES>
138.19
2.2
1.55
0.63
0.54
0.01
0
-0.03
0.03
-0.28
0.01
-0.05
-0.03
0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
273.379

>  <PUBCHEM_SHAPE_VOLUME>
81.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
