529635
 OpenBabel05082101313D

 17 16  0  0  1  0  0  0  0  0999 V2000
   -1.3964    1.7048    0.4952 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2155   -1.5954    0.6171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9214    0.2341   -0.4624 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4936    0.4423    0.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2565   -0.4229    0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015   -0.7197   -0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4537    0.3568   -0.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5952    0.5447   -1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9982    0.0794    1.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2496    1.4864    0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9450   -0.2435   -1.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4482   -1.0777    0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8199   -1.6024   -1.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3613    0.9330   -0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924    0.7514   -1.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7406   -0.6815   -0.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7212    1.0609    1.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 17  1  0  0  0  0
  2  5  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  6  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
529635

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
6
18
17
10
16
22
2
1
14
4
7
13
20
5
3
8
9
19
15
21
12
11

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.41
17 0.18
2 -0.57
3 0.29
4 0.06
5 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
000814E300000011

>  <PUBCHEM_MMFF94_ENERGY>
8.9069

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
15310529 11 17632861940599913292
16714656 1 18131070467375956935
20096714 4 18195808466262854369
21040471 1 17984132661068843441
23552423 10 18263923246074235118
23552449 1 17906453577810870522
24536 1 18120914145289332371
29004967 10 15697999677799092526
5084963 1 17895462670490245346

>  <PUBCHEM_SHAPE_MULTIPOLES>
142.04
2.92
1.53
0.89
0.95
0.24
-0.03
0.37
-0.75
-0.74
0.3
0.1
-0.05
-0.34

>  <PUBCHEM_SHAPE_SELFOVERLAP>
246.977

>  <PUBCHEM_SHAPE_VOLUME>
96.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
