16227173
  -OEChem-06192423203D

 25 25  0     0  0  0  0  0  0999 V2000
    5.5415    0.2166   -1.0896 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6115    0.2018    0.0035 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2742   -1.0022    0.4845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9035    1.4855    0.6265 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1412    1.4341    0.3305 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2420   -0.7363    0.1855 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8883   -0.0746    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8651   -0.5155    0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3883   -1.3755    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0117    1.0059    0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0115   -1.5961    0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3650    0.7854    0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9768    0.3716   -1.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2684    0.2134    0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6424   -0.4140    0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0519   -2.2314   -0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3806    2.0272    0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3643   -2.6152   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9787    1.6719    0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0502    0.5437   -1.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4225    1.2235   -2.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6960   -0.5495   -2.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5204   -1.7140    0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6121   -1.5035    0.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1588   -0.1295    1.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  5 14  2  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16227173

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.29
10 -0.15
11 -0.15
12 -0.15
13 0.11
14 0.57
15 0.35
16 0.15
17 0.15
18 0.15
19 0.15
2 1.2
23 0.37
3 -0.65
4 -0.65
5 -0.57
6 -0.55
7 -0.01
8 0.12
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00F79B6500000002

> <PUBCHEM_MMFF94_ENERGY>
31.3398

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.389

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 17346598577875758177
11543360 7 16199857475141347193
12403259 415 18335696169748511813
13214271 11 18412545393027007671
14123238 8 16950565497325292742
14911166 2 18413384345535847364
14993402 34 18410849971159970517
15048467 5 14345789431552423709
17834072 8 18411134740598221580
18186145 218 18411412921171615456
200 152 17131833166319015750
20645477 70 18339927013626115150
21267235 1 18340215171080957659
23402539 116 17846212237441490780
23402655 69 18059290955248630933
23559900 14 18272368716021680984
296302 2 16732984210709300322
366044 4 18411699885132582154
4990 188 17846785091921643846
5104073 3 18409164437420680976
542803 24 16298386859932692628
633830 44 18272933808261793933
69090 78 18131345323882190294

> <PUBCHEM_SHAPE_MULTIPOLES>
291.82
10.42
1.38
0.96
7.28
0.13
0.42
-1.6
2.24
-0.47
-0.15
-0.38
-0.16
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
577.625

> <PUBCHEM_SHAPE_VOLUME>
174.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
