521790
 OpenBabel05082101313D

 17 16  0  0  1  0  0  0  0  0999 V2000
   -0.6585    1.6201    0.1795 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0522   -1.8094   -0.0870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0510    0.2749    0.4051 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5225   -0.0002    0.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1664   -0.6308    0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1615   -0.0918   -0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1298    0.6372   -0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3991    0.1949    1.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1829   -0.7975    0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4379    0.7208    1.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8092   -0.0498   -1.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9943    0.6144   -0.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5385   -1.1019   -0.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1593   -0.0756   -1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5675    1.5117   -1.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1544    0.9611   -0.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5698    1.7545   -0.7793 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  1  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>
521790

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.68
17 0.4
2 -0.57
3 0.34
4 0.06
5 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
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>
0007F63E0000000E

>  <PUBCHEM_MMFF94_ENERGY>
4.4836

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18340214092991061494
20096714 4 18187651310050692160
21040471 1 18410851079372367754
23552423 10 18193276299679652239
24536 1 18043533811097801881
29004967 10 18409448077134728619
5084963 1 17967808315057642152
5943 1 13233062090543509338

>  <PUBCHEM_SHAPE_MULTIPOLES>
132.32
2.61
1.38
0.8
0.19
0.18
0.05
-0.5
0.64
-0.09
0
0.09
-0.05
-0.19

>  <PUBCHEM_SHAPE_SELFOVERLAP>
239.135

>  <PUBCHEM_SHAPE_VOLUME>
86.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
