20739
 OpenBabel05082101303D

 28 28  0  0  0  0  0  0  0  0999 V2000
    3.1281    0.1991   -0.7896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8122   -0.1874    0.7603 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0429   -1.4586    0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0495    1.0379    1.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6941    0.0591   -0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5256   -1.1862    0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1493    1.3020    0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7334    0.0264   -0.5602 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6162   -1.1328   -0.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5062    1.3406   -0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4781   -0.3535    1.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3120   -2.1132   -0.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0320   -2.0570    1.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5408    0.8457    2.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5371    1.9449    1.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0771    0.1808   -1.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0443   -1.0303    1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9998   -2.0722   -0.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7482    1.9224   -0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9348    1.9104    0.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725   -0.1595   -1.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1408   -1.4307    0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3793   -0.8791   -1.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0931   -2.0050   -1.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0329    1.3604    0.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2605    1.4279   -1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8830    2.2363   -0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5598    0.3331    0.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 28  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
  2 11  1  1  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  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
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  6  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
 10 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
20739

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
9
13
14
5
7
12
4
2
3
10
11
8

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
28 0.4
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 5 9 10 hydrophobe
6 2 3 4 6 7 8 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>
0000510300000009

>  <PUBCHEM_MMFF94_ENERGY>
24.0532

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18409730698588100015
12423570 1 11733230150199043211
12897270 3 18335975480203747031
14128692 85 17917146212173713135
15310529 11 18187650163320758915
15775835 57 18334861571745413605
16945 1 18335136556820798539
18185500 45 18123182411918109259
20653085 51 17531548532580108932
20711985 344 16270808797230628305
21040471 1 18260824929628246602
21293036 1 18339929315416595950
23211744 25 18336539503819916563
23235685 24 17603587430440845925
23552423 10 18337944684091102509
2748010 2 17616818077027466266
29004967 10 16486969622055310795
5084963 1 18341614883700383961
528886 8 18186801352970697801

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
3.72
1.58
1
0.06
0.04
0.09
-0.11
-1.48
0.3
0.15
-0.07
-0.02
-0.2

>  <PUBCHEM_SHAPE_SELFOVERLAP>
385.544

>  <PUBCHEM_SHAPE_VOLUME>
121.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
