33637
 OpenBabel05082101303D

 19 19  0  0  0  0  0  0  0  0999 V2000
    1.8142   -0.5036    0.4728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0448    0.9527    0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4825   -0.3255    0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4105    1.1172   -0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3559   -1.4393    0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8376    2.1560    0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2490    0.0034   -0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7215   -1.2749   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474   -0.6860   -0.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8357    2.1065   -0.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0476   -2.4380    0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2595    3.0689    0.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5671    2.0798    0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3691    2.2739   -0.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3124    0.1311   -0.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3744   -2.1420   -0.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668    0.1633   -1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3822   -1.6121   -1.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6836   -0.7619   -0.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
33637

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.36
10 0.15
11 0.15
15 0.15
16 0.15
2 -0.14
3 0.08
4 -0.15
5 -0.15
6 0.14
7 -0.15
8 -0.15
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
0000836500000002

>  <PUBCHEM_MMFF94_ENERGY>
32.6935

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11281960195534928875
14128692 85 18341336694294442660
161256 15 18120662584754544087
16714656 1 18338801095921575190
16945 1 18409724045762976963
18185500 45 18263355906616498219
21040471 1 17977656520343078425
23552423 10 18116994583730720278
241688 4 18335979861012405697
2748010 2 18192424384600498935
29004967 10 16558743486485661330
5084963 1 18201997754960410195

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
2.95
1.9
0.7
0.8
0.72
-0.03
-0.78
-0.52
0.14
0.06
0.12
-0.04
0.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
366.635

>  <PUBCHEM_SHAPE_VOLUME>
105.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
