1044
  -OEChem-05082423273D

 13 14  0     0  0  0  0  0  0999 V2000
    1.5118   -1.1529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5927    1.0746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8100    1.4453    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1255   -0.6093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2115   -0.7347   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2880    0.6516   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0118   -1.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019   -0.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9585    0.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8350   -2.1113    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1359   -2.4493    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3807   -0.0973    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8723    1.3193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  2  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1044

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 0.03
10 0.27
11 0.15
12 0.15
13 0.15
2 -0.57
3 -0.57
4 -0.62
5 -0.15
6 0.48
7 0.16
8 0.04
9 0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_CONFORMER_ID>
0000041400000001

> <PUBCHEM_MMFF94_ENERGY>
14.0969

> <PUBCHEM_FEATURE_SELFOVERLAP>
31.104

> <PUBCHEM_SHAPE_FINGERPRINT>
16945 1 18410573985198949894
18185500 45 18266739271404190231
21040471 1 18338517434864533088
23552423 10 18260833695836079510
2748010 2 18410575088984426639
29004967 10 18262242234444578715
5084963 1 18271805692067306995

> <PUBCHEM_SHAPE_MULTIPOLES>
165.29
2.8
1.47
0.58
0.24
0.02
0
-0.04
0
-0.21
0
0
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
366.148

> <PUBCHEM_SHAPE_VOLUME>
87.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$