62385
 OpenBabel05082101303D

 22 22  0  0  0  0  0  0  0  0999 V2000
   -0.6817    0.0276    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1076   -0.0138   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0325    1.2075   -0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -1.1731    0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1361    0.0492    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273    1.1867   -0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3934   -1.1937    0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5989   -0.0355   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8926   -1.1915   -0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8479    1.1366    0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4588    2.1591   -0.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5228   -2.1097    0.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9731    2.1118   -0.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125   -2.1344    0.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9793   -0.9987   -0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0034    0.7346   -0.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9797    0.1391    1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8209   -1.9806    0.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984   -1.5684   -1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9574   -0.9846   -0.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9338    1.1209    0.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3847    2.0497    0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  2  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62385

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
2
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 0.03
10 -0.3
11 0.15
12 0.15
13 0.15
14 0.15
2 -0.14
21 0.15
22 0.15
3 -0.15
4 -0.15
5 -0.17
6 -0.15
7 -0.15
8 0.14
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 1 2 3 4 6 7 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>
0000F3B100000001

>  <PUBCHEM_MMFF94_ENERGY>
29.3975

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17894914027109894820
12032990 46 18410018744996979822
12897270 3 18409442622357554935
12932764 1 17894907399780119719
14128692 85 18342737472271824495
14325111 11 18411138051970572648
14993402 34 18334575771805103686
15775835 57 18410860932090765129
16945 1 18187083953244514820
19026448 4 16845573115093832448
193761 8 17543916062660062252
21040471 1 18336550541832976592
23235685 24 18335419058558339464
23402655 69 18266443327484838005
23552423 10 18334577957816824119
2748010 2 17903081366942554366
29004967 10 17895200969316274704
5084963 1 18337387240069522249
528886 8 18410007710951371673
63268167 104 18337391535015745473

>  <PUBCHEM_SHAPE_MULTIPOLES>
205.8
4.9
1.45
0.67
0.42
0.01
0
0.09
0.03
-0.37
0.01
-0.09
0
-0.35

>  <PUBCHEM_SHAPE_SELFOVERLAP>
422.645

>  <PUBCHEM_SHAPE_VOLUME>
114

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
