61662
 OpenBabel05082101303D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.2493    0.3386   -0.6926 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5458    0.9749    0.0503 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4412   -1.9029    0.3975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3172   -0.3618   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5053   -1.0523   -0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5298   -0.0771   -0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0346   -0.8065   -0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8947    1.1397    0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0677    1.7473    0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6232   -2.1242   -0.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5974   -0.2406   -0.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2407    2.1611    0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7679    1.4300    1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3534    2.4731    0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0348    2.2520    0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  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  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61662

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
22
21
25
1
7
18
23
2
6
15
4
20
9
16
14
24
10
5
11
27
19
26
12
17
8
13

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.37
10 0.15
11 0.15
12 0.15
2 -0.28
3 -0.57
4 0.05
5 -0.15
6 -0.15
7 0.8
8 -0.01
9 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 9 hydrophobe
5 2 4 5 6 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>
0000F0DE00000015

>  <PUBCHEM_MMFF94_ENERGY>
13.5108

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18042413610802426243
12897270 3 18411420647785944277
14390081 3 18413108389555416045
16945 1 18411136939526440309
18185500 45 18193839228168611210
19973954 147 18339361864089762297
21040471 1 18263648531565569190
23552423 10 18334296426963593919
2748010 2 18050009096966507493
29004967 10 17386018251400847313
369184 2 14562806707194613485
5084963 1 18270693085374525660

>  <PUBCHEM_SHAPE_MULTIPOLES>
177.33
3.56
1.72
0.71
0.07
0.11
-0.05
-0.83
-0.2
-0.62
0.29
-0.21
-0.02
0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
350.694

>  <PUBCHEM_SHAPE_VOLUME>
108.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
