549337
  -OEChem-04232402493D

 17 18  0     1  0  0  0  0  0999 V2000
   -2.2349    0.8416    0.3977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1332    0.3653   -0.5597 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3614   -1.0251   -0.4356 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5428   -0.8414    0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0608   -1.3965    0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084    1.3794   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0672    0.5605    0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3509    0.1162    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347   -1.4335   -1.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3082   -1.6100    0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2158   -0.8621    1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1223   -1.8379    1.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6575   -1.9763   -0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317    1.8650    0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9546    2.1170   -0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6897    0.9955    0.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6707    0.4964   -0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
549337

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.57
2 -0.59
3 0.22
5 0.05
6 0.3
8 0.58

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
000861D900000001

> <PUBCHEM_MMFF94_ENERGY>
22.2564

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 9430870256446643078
18185500 45 18120928662226064814
20096714 4 18412545443970613632
21040471 1 18412267233074095972
23552423 10 18188491388627057414
24536 1 18269260408669703150
29004967 10 15719391724441996064
5084963 1 18340766047775477065

> <PUBCHEM_SHAPE_MULTIPOLES>
153.79
2.46
1.46
0.71
0.1
0.08
0
-0.43
0.41
0.05
0.01
-0.03
0.04
-0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
319.896

> <PUBCHEM_SHAPE_VOLUME>
89.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$