22311
 OpenBabel05082101303D

 26 26  0  0  1  0  0  0  0  0999 V2000
    0.7123    0.0225   -0.4111 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0698   -1.2169    0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0292    1.2998    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4228   -1.2898   -0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1361    0.0328    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4675    1.1937    0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1711    0.0532   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6352   -0.0221    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8278   -1.2777    0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8514    1.2046    0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6100   -0.0461   -1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1845   -1.2033    1.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125   -2.1508   -0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2765    2.1382   -0.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536    1.5686    1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8886   -2.0321    0.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5504   -1.6486   -1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0168    2.1247    0.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9972   -0.4754   -0.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0854    0.9727    0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9939   -0.6216    0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4761   -1.7645    1.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6715   -1.9390   -0.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9137   -1.1681    0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9085    1.1966    0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    2.1824   -0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  6  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
22311

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
10 -0.3
18 0.15
25 0.15
26 0.15
3 0.14
4 0.14
5 -0.28
6 -0.29
7 -0.28
8 0.14
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 1 2 3 4 5 6 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
0000572700000003

>  <PUBCHEM_MMFF94_ENERGY>
13.7448

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410295809057796445
11062470 55 18059858384979438561
12032990 46 18409175398114162715
12897270 3 18411139134165109828
12932764 1 17561077033745327756
14325111 11 18410293601270662901
15775835 57 18412548733857585616
16945 1 18411983580533135469
20201158 50 18413389834614977238
20871998 184 18058174006169944479
21040471 1 18410296891173309732
23235685 24 18411133658266488637
23402539 116 18130776837747345725
23402655 69 18195792000529678837
23463225 33 18337108973380718626
23552423 10 18261112997654192974
2748010 2 18410013229958018750
29004967 10 15719389538345866444
3248919 1 17275109405220897095
369184 2 18411417314886034641
5084963 1 18271524187215703368
528886 8 18411978104518443931
53812653 166 18199746010897092352
7364860 26 18343584040997201086

>  <PUBCHEM_SHAPE_MULTIPOLES>
205.8
4.95
1.55
0.64
0.74
0.04
-0.01
0.03
0.1
-0.45
0.07
-0.02
0.01
-0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
406.271

>  <PUBCHEM_SHAPE_VOLUME>
122.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
