31272
 OpenBabel05082101303D

 20 19  0  0  0  0  0  0  0  0999 V2000
   -0.6737   -0.8460    0.3362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0182    1.4080   -0.0358 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6839   -1.1259    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9882    0.2360    0.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3147   -1.1485   -0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0188    1.3314   -0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4341    0.2640    0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8797   -0.1190   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4551   -1.3948   -0.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7117   -1.8760    0.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9652    0.1921    1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2575    0.4857    1.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2561   -0.4887   -1.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1125   -2.1624   -1.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8438    1.1563   -1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1109    1.4242   -1.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2000    2.2991    0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2081   -0.5716    0.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0234   -0.8118   -0.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4803    0.7766   -0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
31272

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
27
26
21
3
25
36
23
29
15
4
16
11
12
28
18
34
13
31
32
2
35
20
14
19
30
33
24
22
9
8
7
6
5
10

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
5 0.28
7 0.66
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00007A280000001B

>  <PUBCHEM_MMFF94_ENERGY>
14.4097

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18335420214041757419
12897270 3 18342457036682435295
14390081 3 18273213118601315609
15310529 11 13542473076377116432
19973954 147 18338518512911984341
20096714 4 18412262839607505658
21040471 1 18271241724486276226
23235685 24 18410571829304949276
23552423 10 18336548209655367259
24536 1 18336539439273886186
5084963 1 18271242725023791258

>  <PUBCHEM_SHAPE_MULTIPOLES>
152.9
3.6
1.46
0.74
1.42
0.13
0.01
0.55
-0.17
-0.53
0.18
-0.18
-0.03
-0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
275.935

>  <PUBCHEM_SHAPE_VOLUME>
98.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
