2094
  -OEChem-04192417113D

 14 15  0     0  0  0  0  0  0999 V2000
    1.8177    1.8841   -0.0135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1033   -0.6662   -0.0227 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3796    0.6473    0.0180 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0355   -1.8203   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0055   -0.4224    0.0069 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1352    0.5845    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7301   -0.7809   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2163    1.3787    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3104    0.7697   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3952   -1.5745    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2657    2.4553   -0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7958   -1.3996    0.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2696    1.0424   -0.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0309   -2.4754    0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2094

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.6
11 0.15
12 0.4
13 0.4
14 0.06
2 -0.45
3 -0.5
4 -0.66
5 -0.66
6 0.03
7 0.49
8 -0.05
9 0.77

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 donor
1 3 donor
1 5 donor
3 2 4 7 cation
5 2 3 6 7 8 rings
6 4 5 6 7 9 10 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>
13

> <PUBCHEM_CONFORMER_ID>
0000082E00000001

> <PUBCHEM_MMFF94_ENERGY>
51.2911

> <PUBCHEM_FEATURE_SELFOVERLAP>
37.311

> <PUBCHEM_SHAPE_FINGERPRINT>
16945 1 18338516331115953799
18185500 45 18050849914113717130
21040471 1 18266740366710508416
23552423 10 18407760330701342375
241688 4 17618787950982402834
2748010 2 18337955717524423927
29004967 10 18192436264105616842
5084963 1 18201999910738489723

> <PUBCHEM_SHAPE_MULTIPOLES>
180
2.72
1.91
0.57
0.61
0.07
0
0.23
0
-0.63
0
0
0
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
396.902

> <PUBCHEM_SHAPE_VOLUME>
95

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$