28214073
  -OEChem-05231308013D

 24 24  0     1  0  0  0  0  0999 V2000
   -0.3582    1.7392    0.4868 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3358   -0.0349    0.3242 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6740   -1.4783    0.9167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0163   -0.4995   -0.9327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8557    0.0224    0.1561 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3327   -0.0478   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3006    0.1443   -0.8369 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1135    1.6302   -0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7594   -1.4935   -0.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1914    0.5771    0.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0898   -0.5593    0.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6769   -0.5548    1.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5231    0.5129   -1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8403   -0.0093   -1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4321   -0.2234   -1.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9640    2.0992   -0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9074    2.1732   -1.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5756   -2.1217    0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2275   -1.9324   -1.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8294   -1.5460   -0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9559    0.1544    1.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2537    0.3853    0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0856    1.6646    0.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8680   -0.4811    1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 24  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
28214073

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.46
11 0.66
15 0.36
2 -0.65
24 0.5
3 -0.57
4 -0.9
5 0.5
7 0.33
8 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
3 2 3 11 anion
3 6 9 10 hydrophobe
5 1 4 5 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
01AE833900000001

> <PUBCHEM_MMFF94_ENERGY>
15.6212

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.576

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18202002105477301510
10857977 72 17632573872748046195
12382932 28 18202005395707171315
12423570 1 12764264086465494092
12897270 3 9871459907498846387
12932764 1 18260555536705834509
14128692 85 18409448119620223229
15375462 189 18260831496659804539
16945 1 18040716982487363732
20201158 50 17748826310609978819
20653091 64 18267303308021280137
21028194 46 10519977175602978919
23552333 60 18337967739175191952
23552423 10 18264210395024373805
29004967 10 17530965761194354252
3248919 1 17918281960883638301
5084963 1 18262230148723099389
528862 383 18117265076792903936
75552 356 18201719548358794715

> <PUBCHEM_SHAPE_MULTIPOLES>
213.5
4.57
1.64
0.96
0.9
0.33
0
-1.05
-0.78
0.16
-0.08
-0.05
-0.04
-0.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
408.329

> <PUBCHEM_SHAPE_VOLUME>
133

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$