54544550
  -OEChem-04252407203D

 21 21  0     0  0  0  0  0  0999 V2000
   -2.8882   -0.1547    1.0971 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.8869   -0.1561   -1.0982 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1647    1.8342   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6354    2.1155   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2847   -0.2013   -0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.9108   -0.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3352    0.6878    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0530    0.8246    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8654   -0.3093    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0982   -1.7165    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2898   -1.5798    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3944   -0.7617   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5296   -2.7140   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9100   -2.4730    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8365   -0.3107   -0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8369   -0.3109    0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -1.8206   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1710    1.7404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7695    2.7627    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0633    2.9466    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6410    2.2208    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  5  2  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  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   1  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
54544550

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.52
10 -0.15
11 -0.15
12 0.14
13 0.15
14 0.15
18 0.4
19 0.4
2 -0.52
20 0.4
21 0.4
3 -0.9
4 -0.9
5 0.91
6 -0.14
7 0.1
8 0.1
9 0.13

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 anion
1 2 acceptor
1 3 cation
1 3 donor
1 4 cation
1 4 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>
1

> <PUBCHEM_CONFORMER_ID>
034048A600000001

> <PUBCHEM_MMFF94_ENERGY>
60.1255

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.683

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410858767295327195
10353120 184 18266194867214531238
11206711 2 18264490594200534660
12423570 1 9106546366661304304
12524768 44 18411984706025641598
12897270 3 18408881811007709702
13380535 21 18119825852332424310
16945 1 18410573963940638086
17844478 74 17894921736681627593
193761 8 17473826126253061894
20201158 50 18334009454444568579
21040471 1 18122344841934921696
2334 1 18050286161318123918
23402655 69 18122887756446715317
23552423 10 18335984177206436252
23559900 14 17909849948636313684
241688 4 17834398921546566506
2748010 2 18194405721691708230
29004967 10 18334299746941496483
5084963 1 18131626760119649778
528886 8 18412259549393648666
63268167 104 18341889753122901441

> <PUBCHEM_SHAPE_MULTIPOLES>
220.27
4.17
1.84
0.74
0.39
0.56
0
-0.49
0
-0.61
0
0.43
-0.06
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
462.371

> <PUBCHEM_SHAPE_VOLUME>
125.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$