527435
 OpenBabel05082101313D

 20 19  0  0  1  0  0  0  0  0999 V2000
   -0.4006    2.0763   -0.2059 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6194    0.5194    0.6266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5727    0.3056   -0.6618 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4907   -0.5415    0.0798 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0166   -0.1827   -0.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4554   -2.0409   -0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4459   -0.1686    1.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8702    0.0324   -0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3735    0.2557   -1.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3530   -0.4293    1.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1310   -1.1988   -0.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7099    0.4413   -1.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3088   -2.5484    0.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4574   -2.5058    0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5107   -2.2241   -1.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8364   -0.8408    1.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4069    0.8323    1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4823   -0.5147    1.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1831   -0.0184   -1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120    2.3191   -0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 20  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  6  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  1  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
527435

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
21
8
24
23
7
29
25
14
4
11
26
6
19
30
17
9
22
18
1
27
20
15
10
16
5
3
13
12
28

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.41
19 0.06
2 -0.57
20 0.18
3 0.23
4 0.06
8 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 6 hydrophobe
1 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00080C4B00000008

>  <PUBCHEM_MMFF94_ENERGY>
13.8329

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18261109716093398705
16714656 1 18410570725508656948
20653085 51 15553898813460209802
20711978 78 17913770522566620759
21040471 1 18411418449021346414
24536 1 17973992960415600511
29004967 10 18334021579247709769
5084963 1 18060125540503386446
528862 383 17754184389828592653

>  <PUBCHEM_SHAPE_MULTIPOLES>
162.62
3.07
1.87
0.88
0.15
0.24
0.08
0
0.86
0.13
-0.18
-0.26
0
0.24

>  <PUBCHEM_SHAPE_SELFOVERLAP>
284.385

>  <PUBCHEM_SHAPE_VOLUME>
108.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
