520895
 OpenBabel05082101313D

 21 21  0  0  1  0  0  0  0  0999 V2000
   -0.0001    0.8764   -0.0014 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9790   -1.9495   -0.2875 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9790   -1.9496    0.2880 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3732   -0.2973    0.3390 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3736   -0.2978   -0.3394 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6542    0.2145   -0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6542    0.2145    0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0206    1.5941    0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200    1.5947   -0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5023   -0.3600    1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5037   -0.3613   -1.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5749    0.2479   -1.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4810   -0.4680   -0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5747    0.2472    1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4815   -0.4675    0.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3651    2.3792   -0.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0091    1.6327    1.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0356    1.8475   -0.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3644    2.3792    0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0081    1.6343   -1.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0350    1.8481    0.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  1  0  0  0
  5  7  1  0  0  0  0
  5 11  1  6  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  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
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
520895

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.46
2 -0.23
3 -0.23
4 0.46
5 0.46

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 8 hydrophobe
1 9 hydrophobe
5 1 2 3 4 5 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
0007F2BF00000014

>  <PUBCHEM_MMFF94_ENERGY>
9.9879

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 76 18410854343441946093
13380535 76 18410569591400206146
13618510 140 18338797819025376941
14325111 11 18410575088984556385
14390081 3 18412544314378572425
15775835 57 18410576188469855876
170605 34 18335983086458881395
18342897 96 18342173414121953982
20653085 51 18341622520178714042
20871998 184 18125167275356797167
21028194 46 18410016541356665818
21040471 1 18410291414989994866
23235685 24 18410852161593330437
23552423 10 18195244408566560263
241688 4 17043735612950243754
2748010 2 18411147951807178886
528862 383 18190173499298629027
6333449 129 18268146646408952336

>  <PUBCHEM_SHAPE_MULTIPOLES>
196.76
4.66
2.24
0.72
0
0.71
0
-2.99
0
0
0
0
0.05
0.29

>  <PUBCHEM_SHAPE_SELFOVERLAP>
334.371

>  <PUBCHEM_SHAPE_VOLUME>
132.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
