12053
 OpenBabel05082101303D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.0616   -1.1769   -0.6853 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612   -0.0050   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0697   -0.0012    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2184   -0.0557    1.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1099    1.2220   -0.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6244    1.2079    0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6311   -1.2067   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0193    1.2118    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0260   -1.2027   -0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7200    0.0065    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3109   -0.0917    1.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9354    0.8122    2.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9091   -0.9600    1.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1849    1.1000   -0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9829    2.1608   -0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6466    1.3204   -1.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1235    2.1683    0.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1172   -2.1636   -0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099   -1.1654   -1.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5603    2.1527    0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5722   -2.1411   -0.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8061    0.0094    0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  2  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12053

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 -0.15
17 0.15
18 0.15
19 0.4
2 0.42
20 0.15
21 0.15
22 0.15
3 -0.14
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 2 4 5 hydrophobe
6 3 6 7 8 9 10 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>
00002F1500000002

>  <PUBCHEM_MMFF94_ENERGY>
32.2629

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18270673281248467635
12423570 1 15668744551106922824
12524768 44 18409172146628533021
12897270 3 18267595769550733964
12932764 1 17167864145028333429
16945 1 18271805782541168945
19973954 147 18411706469290839261
20645464 45 17632567275514762498
21040471 1 18340486651700159145
23552423 10 18334580126622607111
2748010 2 18340771438223210287
29004967 10 16128658547997275290
3248919 1 18411414016525218181
369184 2 17095517413850093481
5084963 1 18271249304887178417

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
3.82
1.46
0.9
0.16
0.06
-0.19
0.06
-0.13
0.22
0.18
-0.63
-0.02
-0.18

>  <PUBCHEM_SHAPE_SELFOVERLAP>
409.75

>  <PUBCHEM_SHAPE_VOLUME>
117.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
