25273187
  -OEChem-04192405433D

 21 21  0     1  0  0  0  0  0999 V2000
   -0.4146    1.7879    0.6775 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5976   -1.7876    0.4189 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8513    0.1263    0.4316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5156   -0.4299   -0.7493 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.1785    0.1613    0.4547 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8963    0.0550   -0.8620 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8412    1.5504   -0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6737    0.2507    0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8773   -0.6015    0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2813   -1.1128   -0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9336   -0.4816    1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0209   -0.1477   -1.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5479   -1.4584   -0.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2253   -0.1614   -1.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7793    2.0331   -0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4818    2.0633   -1.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1623    0.6692    1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9058    0.9216   -0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9335   -1.5231   -1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3716   -1.0296   -0.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0428   -1.8279    0.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
25273187

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.46
12 0.45
13 0.45
2 -0.9
3 -0.9
4 -0.91
5 0.73
6 0.4
7 0.23
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 10 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
3 2 3 9 anion
5 1 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
0181A36300000001

> <PUBCHEM_MMFF94_ENERGY>
15.1852

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.574

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17775004600325223799
10857977 72 17704069594932589307
12932764 1 18336278924217680045
14128692 85 18408610270438002261
14390081 3 9511457806148451807
16945 1 18260276251835416405
18185500 45 18411423911950526558
20201158 50 18186802495585122515
20653091 64 18339932622451976945
21028194 46 8718821003129023141
23552333 60 18269849742649597289
23552423 10 18335711580317678901
29004967 10 18040719142998429280
5084963 1 17274275941078946636
528862 383 18117833524214838864

> <PUBCHEM_SHAPE_MULTIPOLES>
192.93
4.04
1.69
0.87
2.03
0.32
0.07
-1.59
-0.39
-0.2
-0.22
-0.13
0.1
-0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
365.51

> <PUBCHEM_SHAPE_VOLUME>
120.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$