520191
 OpenBabel05082101313D

 20 20  0  0  0  0  0  0  0  0999 V2000
   -1.7713    1.2496    0.0451 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4087   -0.6934   -1.1416 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3665   -0.1727   -0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0633    1.1354   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9401   -0.4540    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7209   -1.0934   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7582   -0.5392   -0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7374    2.3811    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2930   -1.0511    0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5178   -0.7623    1.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6138   -2.1709   -0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6788    2.2511   -0.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2077    3.2155   -0.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9793    2.6688    1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8335   -0.7684    0.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8778   -0.7256   -0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2415   -2.1448   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256    0.1633    1.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495   -1.0551    1.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0356   -1.5597    1.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
520191

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
4
3
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.08
10 0.06
11 0.15
2 -0.57
3 -0.09
4 -0.14
5 -0.14
6 -0.15
7 0.6
8 0.18
9 0.18

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
5 1 3 4 5 6 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>
2

>  <PUBCHEM_CONFORMER_ID>
0007EFFF00000004

>  <PUBCHEM_MMFF94_ENERGY>
19.9169

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18342447128013574410
11206711 2 18334856091641314301
14128692 85 18340497745563794101
161256 15 18337393867293990765
16945 1 18411138026374894175
20645477 70 18195806495712122983
20653091 64 18336266854832187689
20871998 22 18342181063406096767
21040471 1 17690280408960314380
23552423 10 18116998982051609469
23552449 11 18337946917226111705
2748010 2 18341890740786025085
29004967 10 18131348596388702890
369184 2 18263350409158527786
5084963 1 17989215845173913163
528862 383 18193832880127865401
7364860 26 18057047023656977832
81228 2 18124595284397004057

>  <PUBCHEM_SHAPE_MULTIPOLES>
203.78
3.95
1.88
0.86
0.92
1.29
-0.03
-1.86
-0.25
0.01
-0.05
-0.57
-0.17
-0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
402.643

>  <PUBCHEM_SHAPE_VOLUME>
124.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
