5364729
 OpenBabel05082101313D

 22 21  0  0  0  0  0  0  0  0999 V2000
   -0.6106    0.6394   -0.9835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5753    0.8041    1.3128 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4387    0.3173    0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7804   -0.9841    0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3795    1.4667   -0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0175    0.6130    0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6653   -0.3078   -1.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1552   -1.5618   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7398   -0.0470   -0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1454   -0.9398    0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9952   -1.7261    0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2959    1.1735   -0.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9036    2.2395   -0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6475    1.9136    0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0592   -0.1626   -2.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2591   -1.3236   -1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3410   -2.2353    0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9449   -0.8072   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2367   -2.1421   -0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2217    0.9272   -0.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9352   -0.6907    1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6997   -1.9262    0.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5364729

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.43
10 -0.3
11 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
3 -0.12
4 -0.29
5 0.14
6 0.71
7 0.42
8 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 2 acceptor
1 5 hydrophobe
1 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
0051DBF900000027

>  <PUBCHEM_MMFF94_ENERGY>
27.4218

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 17385716976530138543
12932764 1 17846494880733792849
14128692 85 18271515430009560414
15310529 11 18411980290841582765
20201158 50 18335136449510341851
20645477 70 18410846664447090407
21293036 1 13768221488082749799
23552333 60 18130791178632642928
29004967 10 18261669367527890637
3248919 1 18261377979898510213
449060 23 17168710863951348427

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
5
1.42
1.02
0.81
0.15
-0.02
1.91
0.23
-1.2
0.07
0.54
-0.07
0.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
366.363

>  <PUBCHEM_SHAPE_VOLUME>
120.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
