85054
  -OEChem-12282220483D

 17 17  0     0  0  0  0  0  0999 V2000
    1.0652    1.4479    0.0007 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4973   -1.0740   -0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4861    0.4032    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0083    0.1212    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1630   -0.1386    1.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1626   -0.1361   -1.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3675    0.3320    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8734   -0.9556   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6479    1.4900    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0780   -1.2294    1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2273    0.1191    1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7032    0.2816    2.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7025    0.2858   -2.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2269    0.1216   -1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0777   -1.2267   -1.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3973    0.6593    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4797   -1.8514   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  2  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  6  1  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
85054

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.08
16 0.15
17 0.15
2 -0.57
3 0.18
4 0.2
7 -0.11
8 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
00014C3E00000001

> <PUBCHEM_MMFF94_ENERGY>
5.6868

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17241334701675984033
12932741 1 17676204675754737503
18185500 45 18059850653795563301
21040471 1 18266741466464800768
24536 1 18040152907352958461
29004967 10 18334020466766849144
5084963 1 18130496522100626812

> <PUBCHEM_SHAPE_MULTIPOLES>
163.5
3.41
1.19
1.02
0.34
0.16
0
-0.14
0
-0.6
0
0.86
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
313.081

> <PUBCHEM_SHAPE_VOLUME>
102.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$