12209
 OpenBabel05082101303D

 23 22  0  0  1  0  0  0  0  0999 V2000
   -0.8850   -0.8947   -0.3298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7301    0.6415    1.1744 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5333   -0.6222   -0.3758 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4605    0.8149   -0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2992   -1.0197    0.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054   -0.7771    0.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3513    1.8770    0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8239   -0.0244    0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0108    0.0046   -0.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6011   -1.2925   -1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3481    1.0195   -1.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5988    0.9051   -1.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2616   -0.4719    1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3840   -2.0788    0.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7554   -0.2123    1.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897   -0.4489   -0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9548   -1.8299    0.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4922    1.7328    0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    1.9170    0.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2412    2.8623   -0.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4602   -0.9900   -0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7046    0.3452   -1.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7554    0.7024   -0.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  6  0  0  0
  4  7  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
  6 15  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  9  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12209

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
5 0.28
8 0.66
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 6 hydrophobe
1 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
00002FB10000000E

>  <PUBCHEM_MMFF94_ENERGY>
9.7131

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.224

>  <PUBCHEM_SHAPE_FINGERPRINT>
12932741 1 17240771704541238851
12932764 1 17894638066976895099
15775835 57 18335988661252741197
18185500 45 18341620260941357952
20653091 64 18261117421528413370
21040471 1 18044100283093178494
23235687 12 14548730724991872019
24536 1 17916883398771933270
29004967 10 17022910016933037354
5084963 1 17968103057146255459
63268167 104 18408044021960363932

>  <PUBCHEM_SHAPE_MULTIPOLES>
173.48
4.07
1.44
0.96
1.6
0.56
-0.04
-0.21
0.26
-0.87
-0.11
0.19
0.12
-0.22

>  <PUBCHEM_SHAPE_SELFOVERLAP>
315.863

>  <PUBCHEM_SHAPE_VOLUME>
111.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
