62144
 OpenBabel05082101303D

 15 15  0  0  0  0  0  0  0  0999 V2000
   -1.9262    1.1607    0.4366 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4685   -0.6405   -0.5045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7507   -1.3110    0.3580 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022    0.6546   -0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3845    1.6050   -0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9573    0.7927    0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5316   -0.5009    0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5866   -1.3371   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1848   -0.4235   -0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1013    2.6130   -0.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5887    1.6514   -1.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4047    1.7095    0.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5115   -0.7878    0.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5567   -2.3964   -0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8657   -0.5697   -1.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62144

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.37
12 0.15
13 0.15
14 0.15
15 0.06
2 -0.28
3 -0.57
4 -0.04
5 0.41
6 -0.15
7 -0.15
8 -0.01
9 0.65

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
5 2 4 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
0000F2C000000008

>  <PUBCHEM_MMFF94_ENERGY>
6.5405

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18339630209340815352
20201158 50 18335133232938247371
23552423 10 18187651271148021244
29004967 10 18408601474213156640

>  <PUBCHEM_SHAPE_MULTIPOLES>
177.33
3.88
1.63
0.73
0.74
0.01
-0.01
-1.06
-0.64
0.47
0.03
0.03
0.06
0.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
347.694

>  <PUBCHEM_SHAPE_VOLUME>
107.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
