5367536
 OpenBabel05082101313D

 22 21  0  0  0  0  0  0  0  0999 V2000
   -0.8143   -1.8011   -0.3893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1670    1.0522   -0.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1135    0.1489    0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0783    1.5978    0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3867   -1.0602    0.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1165    1.0098    0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5148   -0.2671   -0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9283   -0.6802    0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7641    0.5283   -1.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.8988   -1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5913    0.7090    0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9088   -0.1864   -0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2896    2.5127    0.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6379   -0.8057    1.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1104   -1.7131    1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4104   -0.2199   -1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9864   -1.0997    0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8301    1.4826    1.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1833   -1.6394   -0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6581    0.0616   -0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0403   -0.7895    1.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5337   -2.0560   -0.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  2  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5367536

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
31
38
25
3
37
11
39
35
32
30
33
18
34
16
17
36
24
15
21
26
2
27
6
8
14
10
28
13
29
23
22
12
4
20
9
5
7
19

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
13 0.15
18 0.15
2 0.14
22 0.4
4 -0.29
5 0.28
6 -0.29
7 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
0051E6F000000026

>  <PUBCHEM_MMFF94_ENERGY>
15.9065

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
15310529 11 16950568740083668944
16714656 1 18334579001346222885
18185500 45 17118042270928593359
20201158 50 18341047432747960518
21922407 69 15697157524648184301
23235685 24 18265892445524166141
23552423 10 18114465689991641044
241688 4 15023575274017936803
29004967 10 18059858350640851288
66348 1 17762340214969872214

>  <PUBCHEM_SHAPE_MULTIPOLES>
158.77
3.24
1.72
0.77
1.95
0.13
0
0.83
-0.05
-0.4
0
-0.11
0
0.23

>  <PUBCHEM_SHAPE_SELFOVERLAP>
285.053

>  <PUBCHEM_SHAPE_VOLUME>
101.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
