74648
 OpenBabel05082101303D

 22 22  0  0  0  0  0  0  0  0999 V2000
    3.0462    0.5304    0.7373 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4356   -0.4220   -0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6827   -1.2378   -0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8020   -1.0482    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9683   -0.2847    0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5070    0.9677   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9465   -0.3879   -0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8969    1.1050   -0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6593    1.7312   -0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2917   -0.9538    0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6219   -1.9485   -1.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7593   -1.8079    0.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8553   -2.1317    0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4112    1.5342   -0.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9554    0.1652   -1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8348   -1.0284   -0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7983    1.7109    0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6066    2.8126   -0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952   -1.9385   -0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5250   -1.0795    1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0902   -0.3675   -0.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0784    0.0131    1.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  2  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
74648

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
2
9
5
11
8
6
7
12
4
10
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 0.14
13 0.15
14 0.15
17 0.15
18 0.15
2 -0.14
22 0.4
3 0.14
4 -0.15
5 -0.14
6 -0.15
7 0.28
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
6 2 4 5 6 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0001239800000009

>  <PUBCHEM_MMFF94_ENERGY>
27.5804

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18272655679186029919
10857977 72 18409724071290064328
12032990 46 18409738373594794647
12897270 3 18339643339192937238
12932764 1 18338243643705757730
14128692 85 18338243755443252023
14325111 11 18411419471186451084
16945 1 18408891758188812535
19973954 147 18269275664636248556
20201158 50 18334576862674295987
20871998 184 18272654523982180959
20871998 22 18340503213358141007
21040471 1 17760089518899283741
23402655 69 18194664996773997701
23552423 10 18042976380240958166
2748010 2 18266744584352575639
29004967 10 18409453591408649267
369184 2 18337388236417480442
5084963 1 18341900670803095922
6333449 129 18340202986205783533

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
4.51
1.56
0.68
0.97
0.37
0.02
-1.03
0.46
-0.42
-0.05
0.14
0.02
0.24

>  <PUBCHEM_SHAPE_SELFOVERLAP>
407.202

>  <PUBCHEM_SHAPE_VOLUME>
117.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
