72390
  -OEChem-05132417293D

 14 14  0     1  0  0  0  0  0999 V2000
    1.3897   -1.1444    0.9052 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8220    0.0080   -0.2006 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6724    0.9523   -0.0525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2565    1.1688    0.9815 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5577    0.4697   -0.9079 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5687   -0.4095   -0.7145 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0769   -1.6732   -0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6555    0.2769   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5512    0.3513    0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0066   -0.6130   -1.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8197   -2.1357    0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2502   -2.4077   -0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    1.2514   -1.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4814    0.4950    0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72390

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
3
4
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.37
13 0.37
14 0.5
2 -0.65
3 -0.57
4 -0.57
5 -0.73
6 0.36
7 0.23
8 0.77
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 4 acceptor
1 5 donor
3 2 4 9 anion
5 1 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
00011AC600000001

> <PUBCHEM_MMFF94_ENERGY>
12.5565

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.427

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 10371667591116975382
18185500 45 18335693996394391542
20653085 51 17345500178644804304
21040471 1 18335706069647752462
21922407 69 18270121193198779219
23552449 11 17823974537523652515
24536 1 17772185310846276549
29004967 10 16805324374945919628
5084963 1 17775005618084864250

> <PUBCHEM_SHAPE_MULTIPOLES>
166.48
3.05
1.38
0.93
0.49
0.43
0.09
-0.79
0.25
-0.44
0.13
0.03
-0.03
-0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
325.74

> <PUBCHEM_SHAPE_VOLUME>
101.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$