8051
 OpenBabel05082101303D

 22 21  0  0  0  0  0  0  0  0999 V2000
   -1.8097   -0.1551    1.2218 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2335   -0.6822    0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2074   -1.5362   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9657    0.2654   -0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8741   -0.6955   -0.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0139    1.0885    0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6231    0.1921    0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1135    1.5230   -0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7649   -0.1154    1.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617   -1.3530    0.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125   -2.1474   -1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2543   -2.2319    0.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4497   -0.3058   -1.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2689    0.9653   -0.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132   -1.3553   -1.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4509   -0.0809   -1.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7660    0.4425    0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5259    1.7582   -0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5554    1.7004    1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2591    2.1491   -0.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7564    1.3679   -1.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6922    2.0246    0.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  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  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8051

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
5 0.06
7 0.45
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 6 hydrophobe
4 2 3 4 5 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
00001F7300000008

>  <PUBCHEM_MMFF94_ENERGY>
2.0213

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.224

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 76 18265889151400541677
10857977 72 17749969850179354635
12897270 3 14476946896269328940
14390081 3 18410853235345918413
15775835 57 18342736329768559492
20096714 4 18341611486386677094
20653085 51 18272100426067009160
21028194 46 18413392046607465750
21040471 1 18412259541051568870
23552449 1 17691399033488008790
5084963 1 18131346384464831719

>  <PUBCHEM_SHAPE_MULTIPOLES>
158.77
3.81
1.5
0.95
1.79
0.05
0.09
2.11
0.26
-0.1
-0.17
-0.29
-0.08
0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
283.251

>  <PUBCHEM_SHAPE_VOLUME>
103.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
