70484606
  -OEChem-05092406063D

 31 32  0     1  0  0  0  0  0999 V2000
    0.9405   -2.2976   -0.1415 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7629    2.4620    0.1213 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1267    1.7863    0.9336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4798    0.3525   -2.3400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4204   -0.2633   -1.3149 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9436    0.3129   -0.4909 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4098    0.0890    0.0067 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3614   -1.2881    0.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6841   -0.8535   -0.9926 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9372   -0.2636   -0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9500    1.2521    0.8429 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0098    0.8545    0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6882   -2.0589    0.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0892   -1.1889    2.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2358    0.0320   -1.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4228    1.0726    1.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7261   -0.9217   -2.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7046    0.0885   -1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -0.8469    0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3877    1.3664    1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6086   -2.9802    1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9418   -2.3934   -0.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5495   -1.5328    1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2375   -2.1817    2.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6639   -0.6885    2.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0283   -0.6377    2.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0977    1.0833    0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7434    1.9581    1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6314    0.2399    1.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0959    3.1907    0.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9970    0.3193   -3.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 30  1  0  0  0  0
  3 12  2  0  0  0  0
  4 15  1  0  0  0  0
  4 31  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 16  1  0  0  0  0
 11 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70484606

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
3
5
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.45
10 0.05
11 0.28
12 0.58
15 0.66
2 -0.68
3 -0.57
30 0.4
31 0.5
4 -0.65
5 -0.57
6 -0.59
7 0.36
8 0.23
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 4 5 15 anion
3 8 13 14 hydrophobe
4 6 9 10 12 rings
7 1 6 7 8 9 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0433827E00000002

> <PUBCHEM_MMFF94_ENERGY>
65.2985

> <PUBCHEM_FEATURE_SELFOVERLAP>
49.676

> <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 17909269083328710431
10863032 1 18130234842770673315
12423570 1 9261370591833300686
12491281 212 17775295940926521273
13024252 1 13334736868473918590
137420 1 12237284956631371466
144361 1 17386840617210466766
14817 1 13058811938571022539
15557651 10 17606134891434302334
15775835 57 18055088565877913241
15852999 172 18041824195171239334
15881359 60 17313396659580000219
16945 1 18264504900567792070
20082192 1 17531259403887228860
22344851 12 13916037653635477299
22344851 262 17488454166493306046
23419403 2 17542203006274473527
2748010 2 18267877261791599146
430814 3 17485371071337925329
5084963 1 17894632573613470702
528886 8 18201714050605580866
54276843 12 17534378623790950985
5845 1 10087633788998014890
68250623 7 17988365862603430143
68419 9 17838025162318398041

> <PUBCHEM_SHAPE_MULTIPOLES>
304.66
3.09
2.24
1.71
0.69
0.28
0.26
-0.57
0.01
-0.13
-0.67
-0.5
0.11
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
632.38

> <PUBCHEM_SHAPE_VOLUME>
178

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$