10873
 OpenBabel05082101303D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.0717   -0.5392   -0.5512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2860   -0.6278   -0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9555   -1.4188   -0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3523   -1.1982    0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3807    0.6819   -0.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2278    0.1865    0.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5134   -0.4587    0.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5418    1.4215   -0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6081    0.8511    0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4272    1.1016    0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1268   -2.1650    0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8811   -1.9411   -1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3743    0.8033    0.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4132   -0.5229    1.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2910   -2.2183    0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4169    1.1453   -1.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3441   -0.9031    1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6190    2.4388   -0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6017    1.6485    1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3275    0.5286    0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2775    1.8232   -0.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5129    1.4263    0.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  2  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 22  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10873

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.56
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.14
22 0.15
3 0.42
4 -0.15
5 -0.15
6 0.28
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
6 2 4 5 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>
00002A7900000005

>  <PUBCHEM_MMFF94_ENERGY>
28.4608

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18186811283130096099
12696612 119 18188211008819755396
12932764 1 18341059522870084111
14390081 3 18343582910677101201
15775835 57 17704348896540030904
16945 1 18260558826592741295
19973954 147 18198346160664249128
20645464 45 18413107242930880366
20653085 51 17058942047904204177
20711985 344 8790069343777182518
20871998 184 18268717280085753239
21028194 46 18343300375212707632
21040471 1 17826242791541522135
23211744 41 18339925905096843175
2748010 2 18044667403649878327
369184 2 17675916590876086329
5084963 1 18043827380655042759

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
4.54
1.5
0.88
2.67
0.01
-0.01
-1.46
-1.25
-0.14
0.12
0.05
-0.01
0.55

>  <PUBCHEM_SHAPE_SELFOVERLAP>
402.954

>  <PUBCHEM_SHAPE_VOLUME>
117.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
