5320722
 OpenBabel05082101313D

 20 19  0  0  0  0  0  0  0  0999 V2000
   -0.6892   -0.5403   -0.5776 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7769    0.8806   -0.3412 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3859   -0.5533   -0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1519    0.3378    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6201    0.1688    0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1377   -0.1393   -0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3658    0.3513    0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5667   -0.5055    0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5673   -0.8566   -1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2388   -1.4672    0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3057    1.2427   -0.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9773    0.6315    1.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8223    1.0719   -0.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4969   -0.4829    0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4924    0.4586    1.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9988   -1.2164   -0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5361    1.4254    0.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3199   -0.3096   -0.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0036   -0.2737    1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3273   -1.5734    0.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  2  0  0  0  0
  6 16  1  0  0  0  0
  7  8  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
  8 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5320722

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.23
16 0.15
17 0.15
2 -0.1
4 0.23
6 -0.05
7 -0.29
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 5 hydrophobe
1 8 hydrophobe
5 1 2 3 4 6 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>
005130120000001B

>  <PUBCHEM_MMFF94_ENERGY>
0.7976

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 13973967609861843927
114248 4 12685095886448316174
15501527 24 8718819882190038329
17834076 25 16128656362375860328
18342897 14 17846500335226110537
190213 19 17748824124645516292
20645477 70 8502389836057720384
20719005 15 18334294266705521458
20828058 44 18412825810766913491
21119208 17 10881400932698345938
21293036 1 8214142953823774908
22485316 2 17022897969180448530
23402539 116 16343696621632708157
23402655 69 9295298222347745539
42 15 18409449180529918734

>  <PUBCHEM_SHAPE_MULTIPOLES>
172.34
9.65
0.89
0.75
0.55
0.05
0.03
-1.02
-2.37
-0.09
0.05
0.06
-0.01
-0.21

>  <PUBCHEM_SHAPE_SELFOVERLAP>
280.55

>  <PUBCHEM_SHAPE_VOLUME>
119.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
