5443
  -OEChem-04192410023D

 16 16  0     0  0  0  0  0  0999 V2000
    0.5183   -2.5101   -0.0098 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2360    0.4449    1.1967 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3986    0.4402   -1.0705 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2506    0.2667   -0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3933   -0.9704   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4989    1.4431   -0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867   -1.0313    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8923    1.3824   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5362    0.1451    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7039    0.3893   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100    2.4140   -0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3132   -1.9825    0.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4760    2.2983   -0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6212    0.0982    0.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4824   -3.3023    0.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2133    0.5278    1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 15  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5443

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.28
10 0.63
11 0.15
12 0.15
13 0.15
14 0.15
15 0.18
16 0.5
2 -0.65
3 -0.57
4 0.09
5 0.1
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
3 2 3 10 anion
6 4 5 6 7 8 9 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>
4

> <PUBCHEM_CONFORMER_ID>
0000154300000001

> <PUBCHEM_MMFF94_ENERGY>
30.8686

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.355

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11058483297574712473
15310529 11 16660637513817036829
16945 1 18410854369607466693
20645464 45 17988634250867621992
20871998 184 17983298415248210734
21040471 1 18410855442964129869
23211744 41 17845639464987423952
23235685 24 18407764728769004517
23552423 10 18190185576857448047
241688 4 17542226757269547057
2748010 2 18192995907414170669
29004967 10 16271932631263605680
369184 2 17988634220481032417
5084963 1 18130237033056203612

> <PUBCHEM_SHAPE_MULTIPOLES>
197.91
3.16
2.05
0.8
0.02
1.31
-0.04
-0.82
0.02
0.16
0.01
0.42
-0.1
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
404.481

> <PUBCHEM_SHAPE_VOLUME>
116

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$