22567113
  -OEChem-04232418103D

 19 19  0     1  0  0  0  0  0999 V2000
    2.3285    0.4891   -0.3288 S   0  0  1  0  0  0  0  0  0  0  0  0
    2.5186    1.9136   -0.5245 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4619   -0.3840   -0.0902 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2222   -2.2578   -1.0468 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6052   -2.6212    0.9538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4116   -1.8752   -0.0351 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.1697    0.5055    0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098    0.2865    1.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9282   -0.5503   -0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6955    1.7974    0.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2125   -0.3144   -0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9799    2.0333    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7384    0.9775   -0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4749    1.0150    1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3501   -0.7091    1.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1169    2.6304    0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8157   -1.1272   -0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3895    3.0392    0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7384    1.1614   -0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  CHG  3   2  -1   4  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
22567113

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 0.69
10 -0.15
11 -0.15
12 -0.15
13 -0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.9
3 -0.9
4 -0.52
5 -0.52
6 0.91
7 -0.14
8 0.25
9 0.13

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 4 acceptor
1 4 anion
1 5 acceptor
6 7 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
015858C900000001

> <PUBCHEM_MMFF94_ENERGY>
34.2401

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.379

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18265609875357038908
100427 49 17257090896470014735
12524768 44 17693640928948672049
12716758 59 18339918315900115776
15490181 8 18339654325582117272
15775835 57 17967817115551516684
161256 15 17257371272098556585
16945 1 18187917417460429105
19021347 11 18193553363677197803
20645476 183 18040707078324544674
20871998 184 18126293170752121879
22802520 49 18198907092114773800
23419403 2 14032610006916566633
23552423 10 17978504239903555449
23559900 14 18059566955059625536
2748010 2 16753792786324961433
5084963 1 18201716219558920664
528862 383 17906452130380628569
7364860 26 17768524989271476695
81228 2 18050274066642434209

> <PUBCHEM_SHAPE_MULTIPOLES>
242.93
3.9
2.54
0.91
1.91
1.21
-0.07
-1.68
0.86
-0.29
-0.05
0.08
0.16
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
495.925

> <PUBCHEM_SHAPE_VOLUME>
141.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$