5358336
 OpenBabel05082101313D

 25 24  0  0  1  0  0  0  0  0999 V2000
    2.9548    0.1560   -1.1416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3470   -0.6093   -0.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3930   -1.4078    0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8222    0.6948    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1159   -0.6750    0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0251    0.4543   -0.1036 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7488   -0.2760   -0.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6613    1.6444    0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6107    0.0187    1.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8881   -0.4002   -1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2273   -1.2315   -0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1584   -2.3690   -0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8929   -1.6432    1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5387    1.1760   -0.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3514    0.4929    0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0881   -0.5114    1.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8539    1.5351   -0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5100   -0.4503   -1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0769    2.6492    0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1237    1.4353    1.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9907    1.7315   -0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250    0.4213    1.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0261    0.3813    2.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7094   -1.0711    1.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1597   -0.7941   -1.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 25  1  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  8  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 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  1  0  0  0
  7 18  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
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5358336

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
41
53
21
2
60
56
11
45
37
10
33
16
50
15
49
26
52
59
29
23
20
22
42
54
39
9
40
24
14
6
51
32
47
3
58
34
8
7
44
17
30
48
18
36
57
4
27
55
12
19
25
31
38
28
46
13
5
43
35

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
16 0.15
18 0.15
25 0.4
3 0.14
5 -0.29
6 0.42
7 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 8 hydrophobe
4 2 3 4 5 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0051C30000000035

>  <PUBCHEM_MMFF94_ENERGY>
13.184

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.395

>  <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18273215274659223251
12897270 3 17918273142993987149
12932741 1 17561368404511395650
12932764 1 17846501447675543470
14390081 3 18273208690537408721
15310529 11 14405182885005554443
15775835 57 17821731623902383165
19973954 147 18342178928849613656
20653085 51 18059867146607175665
20828058 34 18410014308205904061
21040471 1 18337954484932171915
23235685 24 18335422344266401709
23402539 116 18200009842364337951
3248919 1 18114175354481827850
369184 2 16008745823078692987

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
4.72
1.33
1
1.32
0.18
0.01
0.79
-0.33
-0.99
0.14
0.68
-0.03
-0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
325.519

>  <PUBCHEM_SHAPE_VOLUME>
115.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
