4447651
 OpenBabel05082101313D

 18 17  0  0  0  0  0  0  0  0999 V2000
   -2.8466    0.2718   -0.3733 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678    0.9499    0.4045 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4314   -0.6073   -1.2629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300    0.7719    0.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0646    0.5100   -0.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6983   -0.1099   -0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -1.1911    0.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7950   -0.5954    0.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4318   -0.0418    1.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6922    1.6908    1.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7414   -0.3912   -1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9178    1.3461   -1.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4562   -0.9212    1.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0583   -1.9309    0.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7431   -1.6489    0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3737   -0.9366    1.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5206    0.2048    0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3078   -1.4362    0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
4447651

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
24
34
7
29
14
27
36
28
26
3
32
1
35
18
25
31
23
13
16
5
9
15
6
30
33
19
12
21
8
11
22
4
20
17
10

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.46
2 -0.43
3 -0.57
4 0.28
5 0.23
6 0.66
7 0.23
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 acceptor
1 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
0043DDA300000022

>  <PUBCHEM_MMFF94_ENERGY>
22.6665

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18060414716192941635
12897270 3 13262394483987178955
12932764 1 17676212359578025477
14390081 3 9655581803212657883
20201158 50 18341890775415016047
20651381 22 14333400160221371297
21293036 1 12901554515752298962
29004967 10 17989205940741841345
3248919 1 18272654536861833685

>  <PUBCHEM_SHAPE_MULTIPOLES>
156.75
4.7
1.11
1.01
0.7
0.35
-0.11
1.47
-0.25
0.55
0.04
-0.31
-0.11
-0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
271.06

>  <PUBCHEM_SHAPE_VOLUME>
105.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
