10393
 OpenBabel05082101303D

 20 20  0  0  0  0  0  0  0  0999 V2000
   -4.1805   -0.2063    0.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880   -0.4654    0.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9362    0.6816   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4762    0.3785   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8083   -0.5776   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4524    1.4193   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392   -0.9462   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8181    1.1354    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3266   -1.2300   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2552   -0.1892    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1867    1.2893   -0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1900    1.2860    0.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6268   -1.1963    0.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6519   -1.1725   -0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1220    2.4546   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056   -1.8010   -0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5314    1.9553    0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6621   -2.2636   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6995   -1.0286    0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0832    0.3718    0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 19  1  0  0  0  0
  2 10  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10393

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
3
2
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
10 0.08
15 0.15
16 0.15
17 0.15
18 0.15
19 0.4
2 -0.53
20 0.45
3 0.14
4 -0.14
5 0.28
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 2 donor
6 4 6 7 8 9 10 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>
2

>  <PUBCHEM_CONFORMER_ID>
0000289900000004

>  <PUBCHEM_MMFF94_ENERGY>
24.0023

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18411703196483353729
10857977 72 18339349803858343256
11062470 55 13334737933599512127
12032990 46 18340210704504789446
12932764 1 16733251439606511795
14325111 11 18410855507673644805
16945 1 18410852161756815294
193761 8 17689998255589553156
20201158 50 18335140882132576891
20645477 70 18338510847023420591
20871998 22 18127698136417686398
21040471 1 18194401315060413796
21293036 1 18335427872005258948
23402655 69 18339631249493248941
23552423 10 18044945575575276446
2748010 2 18121504823583304134
29004967 10 18409731733590880600
5084963 1 18411419513930590696

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
5.25
1.33
0.6
3.3
0.15
0
-0.9
-0.02
-0.41
0
-0.01
0.01
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
396.877

>  <PUBCHEM_SHAPE_VOLUME>
113.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
