61261
 OpenBabel05082101303D

 17 17  0  0  0  0  0  0  0  0999 V2000
    2.1638   -0.7547   -0.0004 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4492   -2.3484    0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4887   -0.1308    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6069   -0.9939   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2890    1.2497    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9023   -0.4767   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0064    1.7671    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1020    0.9039   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1251    0.7837   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0776    1.9902    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7608   -1.1429   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1636    2.8419    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1106    1.3068   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9473    1.3720    0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9468    1.3727   -0.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1857    0.5129   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5039   -2.5436    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61261

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
4
3
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.33
10 0.15
11 0.15
12 0.15
13 0.15
17 0.45
2 -0.53
3 0.1
4 0.08
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0000EF4D00000004

>  <PUBCHEM_MMFF94_ENERGY>
24.331

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18412550894616473670
13024252 1 14707205521893984828
14325111 11 18338517439228221568
16714656 1 18410575080415694824
16945 1 18338797926341264196
18185500 45 18192432102377245878
193761 8 17762338419794575909
20645464 45 18131342008388711056
20871998 184 18200600331310652406
21040471 1 18338516339737465440
23552423 10 18261958436170330430
241688 4 17977944923086194075
2748010 2 18337957783382613813
369184 2 18408882915004195728
5084963 1 18058443197439474298
6333449 129 18412823620618266728

>  <PUBCHEM_SHAPE_MULTIPOLES>
183.2
3.45
1.95
0.62
2.3
0.5
0
-0.78
0
-0.38
0
0.03
-0.02
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
361.717

>  <PUBCHEM_SHAPE_VOLUME>
111

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
