2723630
  -OEChem-04262407303D

  9  9  0     0  0  0  0  0  0999 V2000
   -0.0001    1.3209   -0.0020 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8938    0.3875    0.0022 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8937    0.3875    0.0020 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6843   -1.1455   -0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6842   -1.1455   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2590    0.0976   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2590    0.0975   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1799   -2.0288    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1798   -2.0288    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2723630

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.28
2 -0.38
3 -0.38
4 -0.43
5 -0.43
6 0.58
7 0.58
8 0.37
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
5 1 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>
3

> <PUBCHEM_CONFORMER_ID>
00298F2E00000001

> <PUBCHEM_MMFF94_ENERGY>
1.9316

> <PUBCHEM_FEATURE_SELFOVERLAP>
26.932

> <PUBCHEM_SHAPE_FINGERPRINT>
14325111 11 18410855460138867201
14390081 3 18272930518311654801
16714656 1 18410013247322614556
20096714 4 18410574023827255819
21040471 1 18410856576819658757
21293036 1 18411979186939977357
23235685 24 18410852161593486340
23402655 69 18195790900875678205
23552423 10 18118408345378595566
29004967 10 18186810153506380529
5460574 1 9295289443239413505

> <PUBCHEM_SHAPE_MULTIPOLES>
145.64
3.99
1.24
0.63
0
0.01
0
-0.62
-0.01
0
0
0
-0.05
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
258.108

> <PUBCHEM_SHAPE_VOLUME>
96.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$