1045
  -OEChem-04252421073D

 18 17  0     0  0  0  0  0  0999 V2000
    3.1257    0.2481    0.0054 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1163   -0.2239    0.0078 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6460    0.3720   -0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6714   -0.4103   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8878   -0.5221    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8718    0.5361    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6775    1.0221   -0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6680    1.0315    0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7095   -1.0528   -0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7034   -1.0686    0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8730   -1.1663    0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8821   -1.1798   -0.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8544    1.1884   -0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8418    1.1783    0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1397    0.8691    0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1481    0.8564   -0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1366   -0.8417    0.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1485   -0.8335   -0.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1045

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
11
13
3
10
9
5
7
8
4
6
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.99
15 0.36
16 0.36
17 0.36
18 0.36
2 -0.99
5 0.27
6 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 1 donor
1 2 cation
1 2 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
0000041500000001

> <PUBCHEM_MMFF94_ENERGY>
-6.8619

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
14325111 11 18410855434400646983
14390081 3 18343017791907795712
16714656 1 18410855455991456653
29004967 10 16443070469476115160
5460574 1 9295287239841939462

> <PUBCHEM_SHAPE_MULTIPOLES>
113.52
4.7
0.76
0.59
0.07
0
0
-0.04
-0.02
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
190.929

> <PUBCHEM_SHAPE_VOLUME>
75.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$