119315
  -OEChem-04252406463D

 15 16  0     0  0  0  0  0  0999 V2000
   -0.6791   -2.5891    0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.3027    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9379    1.4048    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5375    1.3944    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6298   -0.9440   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0621   -0.7261   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2447    1.3062    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3408    0.9276   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4031   -0.5477   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0732    0.5912   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8340   -1.3745   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3475    0.2546   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0739    2.4117    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2474    2.3203   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1444    0.8380   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4  8  2  0  0  0  0
  4 12  1  0  0  0  0
  5  9  2  0  0  0  0
  5 12  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
119315

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 0.55
11 0.78
12 0.99
13 0.4
14 0.4
15 0.4
2 -0.57
3 -0.5
4 -0.66
5 -0.66
6 -0.66
7 -0.85
8 0.5
9 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 5 acceptor
1 5 donor
1 6 donor
1 7 donor
5 4 5 8 9 12 rings
6 3 6 8 9 10 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>
11

> <PUBCHEM_CONFORMER_ID>
0001D21300000001

> <PUBCHEM_MMFF94_ENERGY>
30.4141

> <PUBCHEM_FEATURE_SELFOVERLAP>
51.096

> <PUBCHEM_SHAPE_FINGERPRINT>
13380535 76 18413105043818142542
14325111 11 18410856538207378465
15775835 57 18334016059993357153
16945 1 18338517559434330982
193761 8 17906452482462601061
19973954 147 18122062271636250400
20645476 183 17895496776936748294
20871998 184 18128824229397675303
21040471 1 18410856576819697732
23235685 24 18411975828196508293
23402539 116 18271231833287506671
23402655 69 18196920099238243789
23552423 10 17972033905910433644
23559900 14 18343308076901647724
241688 4 16465581561279318683
2748010 2 18338240349349660895
5084963 1 18202564003322029811
528886 8 18410849932668925233
53812653 166 18342171154979816192
6333449 129 18340766030574508804

> <PUBCHEM_SHAPE_MULTIPOLES>
210.31
4.07
1.9
0.56
0.94
0.92
0
-1.4
0
-0.76
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
464.31

> <PUBCHEM_SHAPE_VOLUME>
110.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$