53440002
  -OEChem-04252412223D

 20 20  0     0  0  0  0  0  0999 V2000
    0.8681    2.1324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7141   -0.4493   -1.0978 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7148   -0.4476    1.0974 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1115   -0.3909   -0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.2907   -2.4493   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2918    1.1183   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0985    1.0050   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6957   -0.2556    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0848   -0.0291   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4878   -1.2898    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0975   -1.4029    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9501    2.4588    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1693    0.0547   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3661   -2.3875    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6663    3.0211    0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6572    3.0270   -0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0425    2.3790   -0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2987   -2.3673    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8591   -3.3639    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8121    1.9070    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 20  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
  4  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
53440002

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
10 0.1
11 -0.15
12 0.14
13 0.15
14 0.15
18 0.4
19 0.4
2 -0.52
20 0.45
3 -0.52
4 0.91
5 -0.9
6 -0.14
7 0.08
8 0.13
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 2 acceptor
1 2 anion
1 3 acceptor
1 5 cation
1 5 donor
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
18

> <PUBCHEM_CONFORMER_ID>
032F6E0200000001

> <PUBCHEM_MMFF94_ENERGY>
46.826

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.602

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17473539153707357765
11206711 2 18409444752766887653
12423570 1 16547464455842611223
12524768 44 18053668258858231703
12716758 59 18269558226007635030
14128692 85 18266470977682000686
161256 15 18124321767857263372
16945 1 18410856542723709959
193761 8 18266458883286664741
20645476 183 17898029948410370350
20645477 70 17331114409273981175
20871998 184 18273213118580405111
20871998 22 18197224856283002254
21040471 1 18194402178005819013
22802520 49 17986406485648902614
2334 1 18050286165707744427
23552423 10 18044095884835729237
23559900 14 18055918693954102526
2748010 2 18194959871309601799
5084963 1 18131637776568248235
81228 2 18411417310944566867

> <PUBCHEM_SHAPE_MULTIPOLES>
219.38
3.46
2.46
0.74
1.89
0.1
0
-0.22
0
-1.97
0
0.41
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
461.352

> <PUBCHEM_SHAPE_VOLUME>
124.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$