6540477
 OpenBabel05082101313D

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.5987   -2.2288    0.1505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5337    0.8062    0.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2426    0.3080    1.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0124   -0.1592   -0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8644    0.1359    0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2716    0.3502   -1.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865    1.0531    0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9441   -1.1615   -0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    0.8961   -0.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3075    0.9143    1.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3713    1.8013    0.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0654    1.0326    2.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4260   -0.6316    1.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2057   -1.1481    0.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2674   -0.2748   -1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0881    0.4650   -0.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0955    1.3196   -1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5969   -0.3543   -1.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7420    2.0249    0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3580   -1.1290   -1.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069    1.2020   -1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2702   -0.1189   -1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7071    1.5471   -0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6540477

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
34
12
27
22
5
33
30
24
17
20
16
19
18
14
31
3
28
35
23
29
26
13
4
10
21
15
32
25
2
8
9
11
6
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
19 0.15
20 0.06
3 0.14
5 -0.12
7 -0.29
8 0.5
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 6 hydrophobe
1 9 hydrophobe
4 2 3 4 5 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0063CCBD0000000C

>  <PUBCHEM_MMFF94_ENERGY>
8.3711

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18413105086957713021
13839132 238 16515407356436344917
14128692 85 17844245120976832190
14390081 3 16515676724406877805
18185500 45 17841719499781202195
20653085 51 17896607373832754732
21040471 1 18339931527461961936
23211744 25 17989210373190354176
23211744 41 17385734624466374993
23552333 60 18059570235581280747
23552423 10 18197777700615862203

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
4.1
1.49
1.17
1.56
0.96
0.1
-1.38
-2.17
-0.64
0.04
0.21
-0.23
-0.23

>  <PUBCHEM_SHAPE_SELFOVERLAP>
329.106

>  <PUBCHEM_SHAPE_VOLUME>
114.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
