9958
  -OEChem-04262412023D

 17 17  0     0  0  0  0  0  0999 V2000
   -1.6605    1.8140    0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4977   -0.8362   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5535    0.0722   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6118    1.1013   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1331   -1.2578    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7502    0.8004   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1706   -0.5295   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2289   -1.5587    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0095    0.3943    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9338    2.1399    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8569   -2.0684    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5427   -2.5991    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2074    1.3260   -0.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3702    0.5014    1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5895   -0.3922   -0.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5521    1.4243    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5994   -1.8034    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 16  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9958

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.53
10 0.15
11 0.15
12 0.15
16 0.45
17 0.45
2 -0.53
3 -0.14
4 -0.15
5 -0.15
6 0.08
7 0.08
8 -0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 donor
1 2 donor
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>
18

> <PUBCHEM_CONFORMER_ID>
000026E600000001

> <PUBCHEM_MMFF94_ENERGY>
20.0218

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.227

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17751649749291194788
14325111 11 18410855439244246944
15310529 11 14548752702392338018
16714656 1 18339364179245790510
16945 1 18338797917798776390
18185500 45 18122624121956731214
21040471 1 18266741268632580548
23402655 69 18268129999944239589
23552423 10 18189058607672638182
2748010 2 18267024964070453678
29004967 10 18262524804674990043
5084963 1 18202005455773344962

> <PUBCHEM_SHAPE_MULTIPOLES>
173.48
3.13
1.68
0.6
1.01
0.09
0
0.25
0
-0.53
0
0.05
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
361.67

> <PUBCHEM_SHAPE_VOLUME>
99.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$