577569
  -OEChem-12282220583D

 19 19  0     0  0  0  0  0  0999 V2000
   -2.3101   -1.5615   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0589    1.8188   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5790    0.0407    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7662   -0.4931    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4388   -0.9068    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9752   -0.3590    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2194    1.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0208    0.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8774   -1.4818   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0786    0.6950   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2093   -1.9695    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9481    2.1821   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0358    1.2544    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6239   -2.3544   -0.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.0514   -0.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0857   -1.8154    1.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0125    1.3091   -0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0124    1.3096    0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0525    0.1952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
577569

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 0.06
11 0.15
12 0.15
13 0.15
2 -0.62
3 0.09
4 -0.14
5 -0.15
6 0.42
7 0.16
8 0.16
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
0008D02100000001

> <PUBCHEM_MMFF94_ENERGY>
25.7499

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18336263431669243778
12932764 1 17631453534829081161
14128692 85 18410580578237538950
14325111 11 18410856598516112769
16945 1 18338517417610771908
17990270 104 18337389447608930922
193761 8 14447688239214170951
19973954 147 18337674225684491465
20201158 50 18338795611274958863
20871998 22 18199193888709321822
21040471 1 17978510059315352580
23402655 69 18341317930410898189
23552423 10 18261677063956102967
2748010 2 18410291449328394007
29004967 10 18409730694192944760
63268167 104 18411425024389494857

> <PUBCHEM_SHAPE_MULTIPOLES>
194.94
4.21
1.73
0.6
0.99
0.22
0
-1.12
0
-0.36
0
-0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
402.25

> <PUBCHEM_SHAPE_VOLUME>
112.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$