9209
  -OEChem-12282221083D

 16 17  0     0  0  0  0  0  0999 V2000
   -1.1723    1.4007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4090    0.6898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0088   -0.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0252    0.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2391   -1.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115   -1.3996   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    1.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4257   -0.6637    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3786   -0.6573    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3380    0.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2790   -2.4710    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2542   -2.4842   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2787    2.4042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3860   -1.1658    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3482   -1.1438    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2328    1.3284   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  2  0  0  0  0
  2  7  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  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>
9209

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.62
10 0.16
11 0.15
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
2 -0.62
4 0.31
5 -0.15
6 -0.15
7 0.16
8 -0.15
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
6 1 3 4 5 8 10 rings
6 2 3 4 6 7 9 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>
000023F900000001

> <PUBCHEM_MMFF94_ENERGY>
28.5627

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.329

> <PUBCHEM_SHAPE_FINGERPRINT>
12524768 44 18340491066842299431
12897270 3 18410574010926555791
14325111 11 18410856563945527233
16945 1 18410855464433730567
18185500 45 18410854407887697487
193761 8 15528270923782574733
19973954 147 18410858754378666317
21040471 1 18410856551160676740
23402655 69 18268413665217225013
23552423 10 18261112997395697646
241688 4 18335984151505392816
2748010 2 18410573985162020303
29004967 10 18334581273373360178
369184 2 18410008836301452851
5084963 1 18272652350380458915
528886 8 18411414029257210819

> <PUBCHEM_SHAPE_MULTIPOLES>
195.83
3.43
1.63
0.6
0.04
0
0
-0.02
0
-0.02
0
0.01
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
431.896

> <PUBCHEM_SHAPE_VOLUME>
104

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$