1712702
  -OEChem-10171907403D

 23 23  0     1  0  0  0  0  0999 V2000
    2.3784   -0.0070    1.1769 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4758   -0.1170   -1.0207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7161   -0.3923   -0.0254 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.0205    0.3454    0.0397 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.1683   -0.4585   -0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5768    0.9622    0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4213    1.8413   -0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2396    0.9059   -0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0642   -1.6070   -0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0254    1.3436   -0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8422   -2.8166    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6305   -1.1588    0.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4950   -0.6826   -1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6618    1.0358    1.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5385    1.2555   -0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3139    2.7378    0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5786    2.1348   -1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890   -1.6884   -1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7641   -1.6844    0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4064    2.3511   -0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3572   -2.8506    1.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5784   -2.8793   -0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2359   -3.7283   -0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  CHG  2   1  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
1712702

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.52
10 0.05
2 -0.52
20 0.15
3 -0.84
4 0.84
5 0.37
7 0.14
8 -0.04
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 anion
1 2 acceptor
1 3 cation
5 3 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
001A223E00000001

> <PUBCHEM_MMFF94_ENERGY>
38.9572

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.451

> <PUBCHEM_SHAPE_FINGERPRINT>
12524768 44 18125442165989984693
15310529 11 16732982028876684476
16945 1 18410011044004307229
18185500 45 17472699599006453623
193761 8 17690000463266339181
20645464 45 18059282228075519832
20645476 183 17749685050787460054
20871998 184 18056482982839703942
21040471 1 18410855438674437332
23552423 10 17683241734903641933
23559900 14 18271819978341902446
241688 4 15960331744631969515
2748010 2 18193840340649472079
369184 2 15841831153109701613
5084963 1 18131077017079984681
528862 383 18044934563200014939
66348 1 18266176325761625375

> <PUBCHEM_SHAPE_MULTIPOLES>
204.67
3.28
2.38
0.77
0.84
1.71
-0.05
-0.81
-0.16
-0.95
0.05
0.37
-0.01
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
409.29

> <PUBCHEM_SHAPE_VOLUME>
123.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$