10009
  -OEChem-04252400263D

 13 13  0     0  0  0  0  0  0999 V2000
    1.1112   -1.2006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3934   -0.0457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9899   -0.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3084    1.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2404   -1.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0821    1.2168   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7389   -0.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8495    2.1498    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -2.1469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6343    2.1495   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8229   -0.0503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8751   -0.9350    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9261    0.8139    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10009

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.62
10 0.15
11 0.15
12 0.4
13 0.4
2 -0.9
3 0.1
4 -0.15
5 0.16
6 -0.15
7 0.16
8 0.15
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
0000271900000001

> <PUBCHEM_MMFF94_ENERGY>
26.0576

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
18185500 45 18413666911434335551
20096714 4 18339361992896362280
21040471 1 18194682798331646948
23552423 10 17757003211451594550
29004967 10 18334019384387604825

> <PUBCHEM_SHAPE_MULTIPOLES>
134.09
2.22
1.42
0.59
0.77
0.01
0
-0.03
0
-0.29
0
-0.02
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
275.81

> <PUBCHEM_SHAPE_VOLUME>
76.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$