83653
 OpenBabel05082101303D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.7584   -1.7177    0.1775 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1737   -1.2746   -0.4543 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7418    0.8376   -0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1021   -0.2467    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1131    0.4557   -0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2913    2.2421   -0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5294   -0.2855   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2649   -0.9058    0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3643    0.8949    0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9509    1.1393   -0.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1366    2.8975   -0.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4254    2.3435   -1.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1528    2.6199    0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1884   -1.4626    0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4645    1.6583   -0.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9135    1.3054    1.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3626    0.5314    0.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
83653

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.08
10 0.15
14 0.15
2 -0.57
3 -0.18
4 -0.05
5 -0.15
6 0.18
7 0.59
8 -0.11
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
5 1 3 4 5 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>
2

>  <PUBCHEM_CONFORMER_ID>
000146C500000003

>  <PUBCHEM_MMFF94_ENERGY>
15.971

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
161256 15 18052266093933421894
16945 1 18194680367548793582
18185500 45 18411418392965108435
193761 8 17544477917491872570
20653091 64 18262798595944489800
21040471 1 18193560188638622512
23552423 10 18336267924215636711
241688 4 18410007715283346832
2748010 2 18410572894403902854
29004967 10 18187372003858347434
5084963 1 18129667546231116707
66348 1 18120938561999036044

>  <PUBCHEM_SHAPE_MULTIPOLES>
183.2
3.12
1.99
0.67
0.68
0.51
-0.02
-0.44
-0.22
-0.06
0.14
0.08
-0.01
-0.27

>  <PUBCHEM_SHAPE_SELFOVERLAP>
362.369

>  <PUBCHEM_SHAPE_VOLUME>
111

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
