439576
  -OEChem-09142020303D

 19 19  0     1  0  0  0  0  0999 V2000
    0.0041    1.0716    0.5239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650   -2.4643   -0.0331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9112    1.5087   -0.7721 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818    0.9197    0.1225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3481   -1.1108   -0.3223 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6748   -0.1816    0.3114 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6296   -0.6403    0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4110    0.8614    0.3929 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9042    0.0358   -0.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3965   -0.9742   -1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9867   -0.5477    1.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5188   -0.9333   -0.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7122   -1.0657    1.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9191    1.2895    1.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6349    0.4999   -1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260   -0.9073   -0.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8080   -2.9953   -0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0799    2.4360   -0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5591    1.0436   -0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2 17  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439576

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
2
4
3
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.56
17 0.4
18 0.4
19 0.4
2 -0.68
3 -0.68
4 -0.68
5 0.28
6 0.28
8 0.56
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
5 1 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
0006B51800000001

> <PUBCHEM_MMFF94_ENERGY>
16.7481

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.641

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18413389864975037074
16714656 1 18339088214501104587
21040471 1 18411420596399284890
23552423 10 18335428980112394694
23552449 1 18124879220558377384
29004967 10 15985116218601743434
369184 2 18338797917983327904
5084963 1 18042708146642795494

> <PUBCHEM_SHAPE_MULTIPOLES>
161.74
2.74
1.82
0.75
1.52
0.89
0.05
-1.18
0.18
-0.46
0.11
-0.09
-0.11
0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
318.412

> <PUBCHEM_SHAPE_VOLUME>
97.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
