145742
 OpenBabel05082101313D

 17 17  0  0  1  0  0  0  0  0999 V2000
   -2.1391    1.0442   -0.0468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8251   -1.1529    0.4731 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    1.1437    0.1671 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0674    0.0989   -0.6060 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8185   -1.1393   -0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0030   -0.6978    0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0238    0.8055    0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4177   -0.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1899    0.3900   -1.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1785   -1.4114   -1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3456   -2.0277   -0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8263   -0.9553    1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375   -1.1711    0.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5653    1.3134    0.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4796    1.0862   -0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2781    1.1154    1.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0308    0.9323    0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
145742

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.65
16 0.36
17 0.5
2 -0.57
3 -0.9
4 0.33
7 0.27
8 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
3 1 2 8 anion
5 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
0002394E00000004

>  <PUBCHEM_MMFF94_ENERGY>
8.6415

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.502

>  <PUBCHEM_SHAPE_FINGERPRINT>
20096714 4 18201153360026412444
21040471 1 18270677687958766180
23552423 10 18186243917945247110
24536 1 18336816559069401701
29004967 10 18412263917617851866
5084963 1 17632014272684570950

>  <PUBCHEM_SHAPE_MULTIPOLES>
147.92
2.89
1.3
0.71
0.4
0.02
-0.04
-0.16
0.42
-0.03
0.04
-0.04
0.08
0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
293.84

>  <PUBCHEM_SHAPE_VOLUME>
89.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
