526487
 OpenBabel05082101313D

 21 20  0  0  0  0  0  0  0  0999 V2000
   -2.4638    1.3396    0.0352 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    0.6339    0.5914 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9822   -0.6423   -0.4878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4689   -0.2066    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935   -0.0811   -0.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9842   -0.4876    1.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3977   -1.3433   -0.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7732    0.9614   -0.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4727   -0.1740    0.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6828    0.1352   -1.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1982   -1.0610   -1.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2716   -1.3201    1.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5243    0.3786    1.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8223   -0.7839    2.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8629   -2.3005   -0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2600   -1.4605    0.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7763   -1.1761   -1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5171    1.0191   -1.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3464    1.9643   -0.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5547    2.1133    0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8439   -0.3519    1.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 20  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
526487

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.41
2 -0.43
20 0.18
21 0.06
3 -0.57
4 0.23
8 0.28
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 acceptor
3 4 6 7 hydrophobe

>  <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>
000808970000000C

>  <PUBCHEM_MMFF94_ENERGY>
21.8059

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 15051180128604921407
12716758 59 18272360958730365753
12932764 1 18130794502726333248
15310529 11 18058444472855012969
16714656 1 16008746896498744082
18511873 20 18262800648991961897
20651381 17 14836115516482708524
20653085 51 18341335509168701881
21293036 1 15719388477457484183
23235685 24 17023185998366943145
23402539 116 17988631949166389685
23552423 10 18187644755687914509
24536 1 17605276374700751873
29004967 10 18335420184029668656
3248919 1 17749390407672959316
369184 2 16917064481828258835
5084963 1 17989211489850104743

>  <PUBCHEM_SHAPE_MULTIPOLES>
177.33
4.12
1.28
1.11
1.97
0.12
0.16
-0.37
-0.11
-0.82
-0.06
-0.11
-0.16
-0.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
317.999

>  <PUBCHEM_SHAPE_VOLUME>
115.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
