7812
  -OEChem-05092420203D

 14 14  0     0  0  0  0  0  0999 V2000
   -3.0769    0.0000   -0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8440    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4337    0.0000   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7362   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7363    1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6587   -1.2080    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6586    1.2079    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3561    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2683   -2.1558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2683    2.1559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1889   -2.1568    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1889    2.1568    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3502   -0.8755    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3502    0.8756    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7812

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.18
10 0.15
11 0.15
12 0.15
13 0.4
14 0.4
2 -0.9
3 0.1
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 0.18
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
00001E8400000001

> <PUBCHEM_MMFF94_ENERGY>
26.8635

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18410857663625726278
16945 1 18410573989514990215
18185500 45 18411133653792173287
21040471 1 18266741479048970341
23235685 24 18410570695222398125
23402655 69 18195509421609223069
23552423 10 18045228137120827166
2748010 2 18122627424765274983
29004967 10 18333737900921166849
5084963 1 18343865515240786273

> <PUBCHEM_SHAPE_MULTIPOLES>
161.52
3.44
1.36
0.61
0.83
0
0
0
0
-0.08
0
0.04
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
325.072

> <PUBCHEM_SHAPE_VOLUME>
96.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$