7991
 OpenBabel05082101303D

 17 16  0  0  0  0  0  0  0  0999 V2000
   -2.2846    0.4577   -0.4023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1062   -1.4461   -0.0232 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.2064   -0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6646    0.1019   -0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2737    0.6734    0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4100   -0.7567    0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2330   -0.2365    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4732    1.8803    0.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3665    1.8035   -0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0494   -0.5353   -1.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4026    0.5772   -1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8397    1.5082    1.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1390    0.1243    1.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0856   -1.4439   -0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0107   -0.1387    0.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249   -1.3618    0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9125   -0.1269   -0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 17  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  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7991

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
17 0.5
2 -0.57
5 0.06
7 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 6 hydrophobe
3 1 2 7 anion

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
00001F3700000010

>  <PUBCHEM_MMFF94_ENERGY>
1.3259

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.355

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 10737281376783278704
15310529 11 17531261581245691614
16714656 1 18260265200979587365
18185500 45 18408608050108916626
20096714 4 8286210417949789016
20651381 22 13254502189290920248
21040471 1 18411421665777693233
23552423 10 18189338046507465150
23552449 11 17632003243266629288
24536 1 17560259001394582428
29004967 10 17203612605157772864

>  <PUBCHEM_SHAPE_MULTIPOLES>
132.32
2.97
1.24
0.81
0.33
0.11
-0.04
0.57
0.28
0
-0.04
0.1
-0.08
-0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
237.127

>  <PUBCHEM_SHAPE_VOLUME>
85.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
