28906
  -OEChem-09042105023D

 25 25  0     0  0  0  0  0  0999 V2000
    0.3842   -0.7928   -0.4935 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1476    1.8615    0.2401 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8730   -0.3374   -0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9738   -1.3178   -0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3708    0.1026   -0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1342    0.9662    0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7732   -0.3654   -0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1095    1.4063    0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3521   -2.0665    0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5296    1.4572    0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3726   -0.9140    0.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8596   -0.8460   -0.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6428   -2.0528   -1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7972   -1.1511   -1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4004    0.4499   -0.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8957    2.1331    0.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4923   -2.6111    1.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1442   -2.7922    0.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7126   -1.3863    1.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0612    0.8763    0.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5285    2.5003    0.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0812    1.4229   -0.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4001   -0.1455    1.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3962   -1.2600    0.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7862   -1.7578    1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
28906

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
8
10
6
2
4
12
7
11
9
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.62
10 0.14
16 0.15
2 -0.62
3 0.17
4 0.14
5 0.17
6 0.17
7 0.14
8 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 11 hydrophobe
1 2 acceptor
1 9 hydrophobe
6 1 2 3 5 6 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
000070EA00000005

> <PUBCHEM_MMFF94_ENERGY>
20.3961

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.375

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18272643563220236570
12423570 1 8036481073305600823
12932764 1 17603867763277918332
13380535 76 18269834207884704631
161256 15 18054237801533737397
16945 1 18267873791299995852
20653091 64 18188489202451689440
20715346 28 17775568628574055206
20871998 184 18202282498159410926
20871998 22 18199484301286161214
21040471 1 18125729988860033965
21501502 16 18339083795064419365
23552423 10 18189620612511578572
2748010 2 18270959149776645268
369184 2 18261388893484164844
68250623 7 18263373631893930632
75552 356 18411976927929571778

> <PUBCHEM_SHAPE_MULTIPOLES>
216.41
4.42
2.05
0.81
2.38
0.02
0.05
-1.63
0.75
-1.38
0.36
0.09
-0.2
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
434.534

> <PUBCHEM_SHAPE_VOLUME>
128.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$