6999929
 OpenBabel05082101313D

 25 24  0  0  1  0  0  0  0  0999 V2000
    0.9550    1.2199    1.2038 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6228    1.7105   -1.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9212   -1.5818    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5521   -1.6679   -0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6268   -0.3702   -0.4112 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3194   -0.4129    0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7939   -0.4371   -0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0759   -0.2882    0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0070    0.9901   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5433    0.8377    0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4313   -2.5017   -0.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9810   -1.5410    1.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0056   -2.5516    0.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6240   -1.8014   -1.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6217   -0.4728   -1.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2329   -0.2358    1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0170    0.4513   -0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2876   -1.2851    0.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8759   -0.6061   -1.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1500   -0.2523    1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5754    0.6020   -0.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384   -1.1646   -0.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1089    1.7036   -0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5927    0.7577   -0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5102    1.0215    1.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  6  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
M  CHG  1   1  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
6999929

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
42
43
26
10
15
39
44
13
4
31
7
38
16
20
40
19
11
37
6
5
23
33
35
25
8
29
30
21
36
12
34
27
2
18
24
28
41
17
3
14
9
22
32

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.9
2 -0.9
5 -0.11
9 0.91

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 10 hydrophobe
1 2 acceptor
1 8 hydrophobe
3 1 2 9 anion
5 3 4 5 6 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
006ACF790000002B

>  <PUBCHEM_MMFF94_ENERGY>
22.402

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.501

>  <PUBCHEM_SHAPE_FINGERPRINT>
15775835 57 18272937124377388377
18511873 20 18411700989039183078
19973954 147 18119532278338064207
20511035 2 18197498643479041846
207724 885 18113617906302092558
21040471 1 18123470741567607151
23235685 24 18334853926671802573
23402655 69 18269825429578297733
5084963 1 18338802346005147083
63268167 104 18341334383850126211

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
4.55
1.72
0.82
3
0.03
0.04
-0.56
0.11
-0.2
-0.08
-0.15
-0.24
-0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
358.436

>  <PUBCHEM_SHAPE_VOLUME>
122.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
