7902
  -OEChem-04272401253D

 17 16  0     0  0  0  0  0  0999 V2000
    2.6402    0.2266    0.1731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0065    0.0107   -0.3180 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2701    0.5484    0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4216   -0.3415   -0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1065    0.8920    0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2189   -1.3363    0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2878    0.6641    1.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4316    1.5527   -0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4676   -0.4208   -1.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3718   -1.3446    0.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9634    1.8948   -0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1996    0.9818    1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0576    0.5214   -0.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2365   -1.6779   -0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0877   -1.3866    1.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5642   -2.0711   -0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3596   -0.3517   -0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  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
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7902

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
8
5
1
6
2
3
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.68
17 0.4
2 -0.81
3 0.27
4 0.28
5 0.27
6 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 2 cation

> <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>
00001EDE00000004

> <PUBCHEM_MMFF94_ENERGY>
9.2589

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9510921257000205439
14390081 3 18060413621103213112
16714656 1 18333733489937129661
20096714 4 18337673022866769293
21040471 1 18337394824934196845
24536 1 18338506547117143580
29004967 10 17775574160323068786
5460574 1 8574709104734514796

> <PUBCHEM_SHAPE_MULTIPOLES>
112.63
3.09
1.14
0.63
1.33
0.3
0
-0.51
-0.13
-0.6
-0.07
-0.01
0.01
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
193.422

> <PUBCHEM_SHAPE_VOLUME>
77.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$