20848
  -OEChem-10091909233D

 42 42  0     0  0  0  0  0  0999 V2000
    4.0988    0.1221    0.3055 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4835    1.4330    0.8086 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5856   -1.0788    0.9706 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1444    3.4955   -0.0952 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3607   -3.5109    0.4095 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7455    2.3784   -0.0947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5940   -2.5233    0.2585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8458   -0.0780    0.0752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4938    2.4182   -0.0458 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3427   -2.4790    0.3064 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4454   -0.0312    0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6264   -0.0282    1.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5486   -0.1888   -1.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0777    0.3389    1.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5657   -0.3037   -2.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282    1.1969    0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3026   -1.2117    0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3551    0.0629    0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6212    1.2439    0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6957   -1.1649    0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9439    0.3603    2.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2581   -0.4685   -3.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6116    0.0169   -1.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2004    0.7157    1.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5885   -0.9881    1.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1865    0.6821   -1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1903   -1.0779   -1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1418    1.3265    0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5436   -0.3831    0.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9342    0.5887   -2.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9062   -1.1700   -2.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1522    2.1908    0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2849   -2.0749    0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9561   -0.6215    2.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5694    1.0943    2.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9744    0.6278    2.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8717   -1.3749   -3.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9048    0.3883   -3.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5177   -0.5449   -4.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1969    0.8645   -1.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2596   -0.9275   -1.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7027    0.0534   -1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1 18  1  0  0  0  0
  1 23  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 21  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 22  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  CHG  4   4  -1   5  -1   9   1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
20848

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 1.2
10 0.91
11 0.1
12 0.37
13 0.37
16 0.13
17 0.13
18 -0.01
19 -0.15
2 -0.65
20 -0.15
23 0.11
3 -0.65
32 0.15
33 0.15
4 -0.52
5 -0.52
6 -0.52
7 -0.52
8 -0.84
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 21 hydrophobe
1 22 hydrophobe
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
1 5 anion
1 6 acceptor
1 7 acceptor
1 8 cation
6 11 16 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000517000000001

> <PUBCHEM_MMFF94_ENERGY>
91.7126

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.079

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 17982735173506259921
10967382 1 18409730642848548586
11578080 2 16302049148017380767
12173636 292 18409167701632683478
12236239 1 17918273160696043745
12553582 1 18410571795346033608
12714826 92 17385996312512824545
13140716 1 18265335191203489728
13911987 19 18260540147722079230
14178342 30 17763741396589914432
14289901 80 14996282505336179600
14790565 3 18265636366821666696
15209289 33 18343866636285279539
15309172 13 18408604751273333714
16752209 62 18264470824803602968
16945 1 18409160022257531840
19591789 44 18266750077837384226
19784866 170 18264503801383426761
20028762 73 18128266781952163123
20510252 161 18342175523462943736
2334 1 17904761433889993280
23402539 116 18342160173186004228
23419403 2 17676763283950423261
23493267 7 16878768405838691704
23558518 356 17398382036412412737
2748010 2 18048599226833549166
57100710 210 15864067676364756883
5845 1 11662214352472048677
633830 44 18201722881643865094

> <PUBCHEM_SHAPE_MULTIPOLES>
427.02
7.86
2.71
2.12
4.33
0.01
-2.38
1.1
2.97
-0.03
0.33
-2.75
-0.6
-0.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
867.196

> <PUBCHEM_SHAPE_VOLUME>
250.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$