23642
 OpenBabel05082101303D

 17 17  0  0  0  0  0  0  0  0999 V2000
    1.1032   -2.3284   -0.1021 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7649    0.6370   -0.4728 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4471    0.3705   -0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0128   -0.9327   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4485    1.4391   -0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3684   -1.1675    0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8042    1.2044    0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2641   -0.0989    0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5828    0.8765    0.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0984    2.4573   -0.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7524   -2.1738    0.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5016    2.0363    0.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3197   -0.2814    0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5040    0.0618    1.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    1.8232    1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6221    0.9486    0.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2697   -3.2336    0.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
23642

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.28
10 0.15
11 0.15
12 0.15
13 0.15
17 0.18
2 -0.36
3 0.08
4 0.1
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
6 3 4 5 6 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>
3

>  <PUBCHEM_CONFORMER_ID>
00005C5A00000002

>  <PUBCHEM_MMFF94_ENERGY>
32.701

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 16022011117076748277
161256 15 18265906756444756895
16945 1 18409173241977081733
18185500 45 16752692183490428302
20645464 45 17988076828753524768
20871998 184 17838342131042233406
21040471 1 18409737239707409453
23552423 10 18189065221573991142
241688 4 17901394389550907561
2748010 2 18263932033861795687
369184 2 18201714115162004736
5084963 1 18129956692061641888
54338 74 17691099944570647426

>  <PUBCHEM_SHAPE_MULTIPOLES>
183.2
2.98
2.11
0.71
0.31
0.9
-0.03
-0.66
-0.44
0.77
0.02
0.12
-0.04
0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
365.037

>  <PUBCHEM_SHAPE_VOLUME>
110.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
