7708
 OpenBabel05082101303D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.2615   -0.0797   -0.7264 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8110    0.4951    1.4706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0451   -0.5358   -0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2927   -1.1198   -0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9902   -1.2868    0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3511    0.7613   -0.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2413   -0.7408    0.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6022    1.3073   -0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5472    0.5562    0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4117    0.6430    0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6032   -1.8623    0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2657   -1.6093   -1.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7639   -2.2987    0.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3505    1.3630   -1.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9774   -1.3256    1.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8434    2.3147   -0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5218    0.9808    0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830    1.4099    0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7708

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
5
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.66
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.06
2 -0.57
3 -0.14
4 0.42
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
6 3 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
00001E1C00000002

>  <PUBCHEM_MMFF94_ENERGY>
27.044

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18334018328010233667
12932764 1 18131638871858976287
15775835 57 15554449625614649576
16945 1 18334018310814559791
20645464 45 18343297072192900946
20653085 51 15195295264787560145
21040471 1 18043253440054228455
21922407 69 16443063902487008804
23552423 10 17749684994852820647
2748010 2 18044103349953165479
369184 2 16515398581992219461
5084963 1 18338526243826587607
54338 74 17896874550868481575

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
3.62
1.33
1.03
0.51
0.07
-0.19
-0.49
-0.66
-0.41
0.09
0.42
-0.06
0.48

>  <PUBCHEM_SHAPE_SELFOVERLAP>
401.035

>  <PUBCHEM_SHAPE_VOLUME>
109.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
