14863277
  -OEChem-12282222083D

 22 22  0     0  0  0  0  0  0999 V2000
   -2.4125   -0.0598   -0.2942 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6301    0.0382   -0.0078 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3652   -0.7535    0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5357   -1.8945    0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1243    0.5144   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9490   -2.6816   -0.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7384   -0.9380    0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7617    1.5447   -0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5544    0.7894   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1171    1.2574   -0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0366    2.1832    0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0094   -2.5820    1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4095   -1.5804    1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4421   -2.0575   -1.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6353   -3.4878   -0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750   -3.1373   -1.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1832   -1.9042    0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4345    2.5477   -0.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8497    2.0250   -0.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3965    2.6352    1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0441    2.1149    0.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0631    2.8078   -0.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  7  2  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14863277

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 0.16
11 0.06
17 0.15
18 0.15
19 0.15
2 -0.62
3 -0.14
4 0.14
5 0.09
7 0.16
8 -0.15
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 6 hydrophobe
6 2 3 5 7 8 10 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>
2

> <PUBCHEM_CONFORMER_ID>
00E2CBAD00000003

> <PUBCHEM_MMFF94_ENERGY>
30.3771

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18121781634056654933
100427 49 17257661538757323035
11206711 2 17830461939716575068
12423570 1 17329130387268185203
16945 1 18339924912911665048
193761 8 18193559093379991384
20871998 22 16754658587280822035
21040471 1 18409450275968248760
23419403 2 16393172664665308388
23552423 10 17979354153696325285
23559900 14 18270411491151516230
241688 4 16176510041388750937
2748010 2 18264772051817956204
5084963 1 18201435835519597553
528886 8 18193271897295859056
66348 1 18408323263385113217

> <PUBCHEM_SHAPE_MULTIPOLES>
215.52
3.02
2.69
0.72
0.46
1.08
0
-1.16
0.07
-1.15
0.17
-0.05
0.14
-0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
444.308

> <PUBCHEM_SHAPE_VOLUME>
123.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$