28214072
  -OEChem-04262416153D

 24 24  0     1  0  0  0  0  0999 V2000
   -0.3018    1.7416    0.3298 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0050   -1.6420    0.6893 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0938    0.3681    0.5955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746   -0.6191   -0.8279 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9058    0.0375    0.2289 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2981   -0.0226   -0.8616 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3702   -0.0364   -0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0975    1.4802   -0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8165   -1.4897   -0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2478    0.6610    0.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2224   -0.4786    0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6950   -0.4815    1.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5072   -0.4802   -1.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0258   -1.6370   -0.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -0.3188   -1.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5341    0.4704   -1.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589    2.0747   -0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7952    1.8564   -1.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6323   -2.0757    0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2996   -1.9767   -1.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8891   -1.5401   -0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0736    0.2542    1.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3088    0.5189    0.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0776    1.7411    0.9169 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
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
28214072

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.46
11 0.91
13 0.45
14 0.45
2 -0.9
3 -0.9
4 -0.91
5 0.73
6 0.4
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 7 9 10 hydrophobe
5 1 4 5 6 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>
01AE833800000001

> <PUBCHEM_MMFF94_ENERGY>
20.5225

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.574

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17704352195138022843
12382932 28 18201723929330886307
12423570 1 9218235698788378188
12932764 1 18259994781454327685
14128692 85 18408324414468036165
15775835 57 18273500065308241817
16945 1 18186523219409913348
20201158 50 17967248715004852986
20653091 64 18266179611422123817
21028194 46 12319445602128734904
21501925 9 18341045332667052303
23552423 10 18191874624549867333
2748010 2 17619928162089703205
29004967 10 17749106677769833452
3248919 1 17167866391380644717
369184 2 18411696548111362905
5084963 1 18188202229906199621
528862 383 17971464346002740028
75552 356 18273214205333503947

> <PUBCHEM_SHAPE_MULTIPOLES>
213.5
4.69
1.65
0.95
1.34
0.14
0.04
-0.93
-1.04
0.08
-0.05
-0.12
0.03
-0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
407.239

> <PUBCHEM_SHAPE_VOLUME>
133.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$