522071
 OpenBabel05082101313D

 24 23  0  0  1  0  0  0  0  0999 V2000
   -3.4160   -0.3073    0.4815 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5689   -0.5612   -0.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9415   -0.8058   -0.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2443   -0.6671    0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6504    0.1269    0.2889 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7421   -0.3768    0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5534    1.5805   -0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0060    1.0108   -0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0013   -1.3041   -1.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7324    0.4170   -1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3829   -0.7041   -1.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0976   -1.8489   -0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0944   -1.6705    0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8224    0.0472    1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2329    0.0298    1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1804   -0.4501    1.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2378   -1.1287   -0.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1115    2.2466    0.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5167    1.9317   -0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9419    1.7150   -1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4124    1.7732    0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7995    1.0649   -1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0631    1.2659    0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7622   -0.1302   -0.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 24  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  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  1  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
522071

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.41
24 0.18
5 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 8 hydrophobe
4 2 3 4 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0007F75700000027

>  <PUBCHEM_MMFF94_ENERGY>
5.8585

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.158

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18411421717702286363
11031198 65 15841280289056854582
11062470 55 16370723738403363747
12932764 1 17917418826780689042
14390081 3 18342734113676061680
15310529 11 18410006611413474138
15775835 57 18271809081150236736
19973954 147 18196373623903325256
20201158 50 11314305044575052752
20211469 26 16950277403645808122
20651381 22 18410859871312795409
21028194 46 18060416893857489634
23235685 24 17132114636700026971
23552449 11 14346089653771399806
29004967 10 14634874106706162142
5084963 1 18131348566371424130

>  <PUBCHEM_SHAPE_MULTIPOLES>
168.49
5.3
1.26
0.88
0.17
0.48
-0.05
0.55
1.12
-0.07
-0.1
-0.02
-0.14
-0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
286.404

>  <PUBCHEM_SHAPE_VOLUME>
113.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
