7413
 OpenBabel05082101303D

 21 21  0  0  0  0  0  0  0  0999 V2000
   -2.6654   -0.7753    0.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8058    1.0771   -0.8109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3953   -0.3041    0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3649   -1.2776   -0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4163    0.9432    0.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8666   -1.2252   -0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4469    1.2996   -0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4431    0.1644   -0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6713    0.0978   -0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6610   -0.8045    1.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1702   -1.0599   -1.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031   -2.2965   -0.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9486    0.7490    1.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2348    1.8046    1.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3819   -1.9661   -0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0656   -1.5022    0.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9899    2.2070    0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9316    1.5338   -1.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3284    0.3070    0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7967    0.2227   -1.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5098   -0.5289   -0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 21  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  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
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7413

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
8
17
2
15
6
12
7
10
3
5
14
9
4
13
11

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
2 -0.57
21 0.5
3 0.06
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
3 1 2 9 anion
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>
1

>  <PUBCHEM_CONFORMER_ID>
00001CF500000008

>  <PUBCHEM_MMFF94_ENERGY>
10.0354

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.353

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18335138721647690175
14128692 85 18131070445795826710
15310529 11 18186802491226643598
16945 1 18336265729619243162
18185500 45 18129384800060228290
21040471 1 18269270347403289784
21293036 1 18341346573288974836
23552423 10 18263087630143035298
29004967 10 18202000997465539858
5084963 1 18334859445520168144

>  <PUBCHEM_SHAPE_MULTIPOLES>
173.48
3.21
1.44
0.83
0.81
0.03
0.05
0.22
-0.45
-0.37
-0.04
0.06
-0.15
0.19

>  <PUBCHEM_SHAPE_SELFOVERLAP>
341.223

>  <PUBCHEM_SHAPE_VOLUME>
102.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
