25022239
  -OEChem-05052416443D

 20 20  0     0  0  0  0  0  0999 V2000
   -1.1740    1.3328   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4869   -2.0834   -0.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8711    2.3154   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174    0.4768   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6274   -0.0073   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612   -1.7053    0.0019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7025    0.0028    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4664   -0.8604   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5187   -0.2087    1.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5220   -0.2100   -1.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1922    1.2962   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0013   -0.3488   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3472    0.5061    1.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9052   -0.0464    2.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9268   -1.2235    1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3507    0.5048   -1.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9304   -1.2247   -1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9108   -0.0486   -2.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5262   -2.4033    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -2.0512    0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  2  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 12  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25022239

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.43
11 0.78
12 0.69
19 0.37
2 -0.57
20 0.37
3 -0.57
4 -0.57
5 -0.18
6 -0.8
7 0.34
8 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
3 7 9 10 hydrophobe
5 1 5 7 8 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
2

> <PUBCHEM_CONFORMER_ID>
017DCF1F00000001

> <PUBCHEM_MMFF94_ENERGY>
25.1634

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.451

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17702961244293831589
12524768 44 18342742901221464366
14128692 85 17701799180751820471
15310529 11 16805605905751878420
16945 1 18338517542280965476
193761 8 17834394901103723270
23552423 10 18119808272688371044
241688 4 18196927781989899288
2748010 2 18266176132598795532
29004967 10 18334583442405671744
369184 2 18272367538240539379
5084963 1 18131342038226648091
528886 8 18411413986560674009
63268167 104 18341888597755508825

> <PUBCHEM_SHAPE_MULTIPOLES>
213.52
3.62
1.84
0.88
0.71
0.22
0
-0.5
0
0.68
0
-0.79
-0.06
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
445.663

> <PUBCHEM_SHAPE_VOLUME>
122.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$