9207
  -OEChem-05042401003D

 16 17  0     0  0  0  0  0  0999 V2000
    2.4128    0.6795   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4128   -0.6796    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005    0.7014    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2204    1.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2206   -1.3962   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4278    0.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4280   -0.6967    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    1.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352   -1.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2387    2.4837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2390   -2.4836   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3687    1.2394    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3690   -1.2393    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3209    2.4228   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3209   -2.4229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9207

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.31
10 0.16
11 0.15
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
2 -0.31
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
6 1 2 3 4 9 10 rings
6 3 4 5 6 7 8 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>
000023F700000001

> <PUBCHEM_MMFF94_ENERGY>
29.0053

> <PUBCHEM_FEATURE_SELFOVERLAP>
21.923

> <PUBCHEM_SHAPE_FINGERPRINT>
12524768 44 18340491062578948167
12897270 3 18410574010952916565
14325111 11 18410855464449762689
16945 1 18410573985220022919
18185500 45 18339078314691197055
193761 8 15744443723092058469
19973954 147 18410577283728623429
21040471 1 18410856555381842980
23402655 69 18268412561452879949
23552423 10 18261113001653696206
241688 4 18335700524802859857
2748010 2 18410574002357694247
29004967 10 18334018323440985899
369184 2 18410854365069756947
5084963 1 18342175565863619865
528886 8 18411414020698866275

> <PUBCHEM_SHAPE_MULTIPOLES>
195.83
3.38
1.67
0.6
0.14
0
0
0
0
-0.01
0
-0.04
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
429.398

> <PUBCHEM_SHAPE_VOLUME>
106

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$