8723
  -OEChem-04192417573D

 18 17  0     1  0  0  0  0  0999 V2000
    2.1324    0.8539   -0.1621 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0260   -0.3606   -0.2746 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4432   -0.4242    0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8117    0.7957    0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7097   -1.6983    0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2367    0.8335   -0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0444   -0.2327   -1.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9347   -1.2765   -0.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4897   -0.6059    1.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8788    0.6766    1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3417    1.7619    0.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7530   -1.8844    1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7327   -1.7194   -0.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1657   -2.5278   -0.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8954    1.6890    0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1577    1.0868   -1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952    0.6776    0.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0629    0.9713   -1.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8723

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
11
5
2
6
7
8
3
13
10
12
16
4
14
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
18 0.4
4 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 5 hydrophobe
1 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
0000221300000001

> <PUBCHEM_MMFF94_ENERGY>
3.954

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9005041463335317227
16714656 1 18120942968672463532
20096714 4 18413387656982064673
21040471 1 18339357582091530384
23552449 1 17475791434393927608
23552449 11 18044363933887305411
24536 1 18336251354590433369
29004967 10 18050285869080999915
5943 1 9394318547101459686

> <PUBCHEM_SHAPE_MULTIPOLES>
117.61
2.61
1.47
0.65
0.83
0.42
0.01
-0.91
-0.12
-0.59
0.03
0.02
0
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
201.534

> <PUBCHEM_SHAPE_VOLUME>
79.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$