8988
 OpenBabel05082101303D

 17 17  0  0  1  0  0  0  0  0999 V2000
    1.1271    1.1503    0.7392 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4456   -0.5447   -0.0252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730    0.7567   -0.9620 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1164   -0.4437   -0.6563 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7463   -1.3218    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0173   -0.5189    0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6148    0.9045    0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3622    0.0175    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4049   -0.9492   -1.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2557   -1.5426    1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9879   -2.2754   -0.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8014   -0.8576   -0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3942   -0.6272    1.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4788    1.5068   -0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1690    1.3967    1.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2150    0.5713   -1.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9321    1.4683    1.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  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
M  END
>  <PUBCHEM_COMPOUND_CID>
8988

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.65
16 0.36
17 0.5
2 -0.57
3 -0.9
4 0.33
7 0.27
8 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
3 1 2 8 anion
5 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
0000231C00000005

>  <PUBCHEM_MMFF94_ENERGY>
12.2033

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.502

>  <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 15148347063263870919
16714656 1 18041005020147826382
20096714 4 17989203758908978464
21040471 1 18189900807688066845
23552423 10 17822298950638644306
24536 1 18268129015536677192
29004967 10 17917999338908144190
369184 2 13470401158602293718
5084963 1 18407760335038403669

>  <PUBCHEM_SHAPE_MULTIPOLES>
147.92
2.6
1.22
0.83
0.7
0.03
0.07
0.15
-0.39
-0.23
-0.1
-0.05
-0.1
0.21

>  <PUBCHEM_SHAPE_SELFOVERLAP>
295.025

>  <PUBCHEM_SHAPE_VOLUME>
88.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
