91195
 OpenBabel05082101313D

 25 26  0  0  1  0  0  0  0  0999 V2000
   -0.0882   -2.4299   -0.4569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4914   -0.0630   -0.4253 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4464    1.0908   -0.0932 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1467    0.9634   -1.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8751   -0.0190    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7093    0.4126    0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3180   -1.2990   -0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6818   -0.9301    0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8846   -0.2671    1.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5698    1.3214   -0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9003    1.2199    0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1235    1.8851    0.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7955    1.7648   -1.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5040    0.6541   -2.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4672   -0.8124   -0.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4745   -1.6288    0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4456   -1.2398    1.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3142    0.4998    2.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9090   -0.2595    2.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7682    1.4449   -1.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0288    2.1943    0.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5552    1.3368    0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6832    1.8165    1.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1793    1.8996   -0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7655    0.5863    0.8599 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  5  1  1  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  1  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
91195

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
4
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
11 0.14
12 0.1
13 0.1
14 0.1
16 0.15
2 -0.09
3 -0.06
4 -0.2
5 0.09
6 -0.18
7 0.56
8 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 5 9 10 hydrophobe
6 2 3 4 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
0001643B00000004

>  <PUBCHEM_MMFF94_ENERGY>
31.0663

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17749393693011769456
12423570 1 12889666784916380990
13024252 1 15359070786157271308
14128692 85 12973896926161946720
16945 1 18265898153662043246
19837323 101 15195298559132919193
20653085 51 15195021508136151320
20653091 64 16155141466863685793
21040471 1 18411981403227361588
21061003 4 17910677553703724554
21922407 69 17631455575017804731
241688 4 16539038842087786784
2748010 2 18408606933105962622
29004967 10 17821733840142353064
369184 2 18130212869818259168
5084963 1 17489301962566537952

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.26
1.76
1.15
0.33
0.76
-0.14
-1.35
-1.13
0.16
0.32
-0.36
-0.08
0.38

>  <PUBCHEM_SHAPE_SELFOVERLAP>
463.835

>  <PUBCHEM_SHAPE_VOLUME>
127.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
