1858356
  -OEChem-10171907403D

 23 23  0     0  0  0  0  0  0999 V2000
    3.0824    0.3991   -0.7780 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6083    0.2933    1.3703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0487    0.8881   -0.3233 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4285   -0.0404    0.1851 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.0047   -0.1368    0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0714   -1.3390    0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3421    1.2249    0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9598   -1.3986   -0.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3015    1.5612   -0.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1951   -0.4699   -0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4140   -0.9820   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4858   -0.1646   -0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8104   -0.2399    1.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6820   -2.2454    0.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6454   -1.3616    1.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1307    1.9866    0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9017    1.2785    1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3611   -1.1848   -1.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5949   -2.4337   -0.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6665    1.3288   -1.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1147    2.6411   -0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7343    1.4996   -0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7421   -2.0087   -0.0595 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  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 22  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  2  0  0  0  0
 11 23  1  0  0  0  0
M  CHG  2   1  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
1858356

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.52
10 -0.04
11 0.05
2 -0.52
22 0.4
23 0.15
3 -0.87
4 0.84
8 0.14
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 anion
1 2 acceptor
1 3 cation
1 3 donor
7 3 5 6 7 8 9 10 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>
001C5B3400000002

> <PUBCHEM_MMFF94_ENERGY>
25.0419

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.525

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18409165532447404001
12932764 1 17846779619869889318
13839132 238 17773049561435286485
14325111 11 18340491058188872869
14390081 3 17988639679447678227
15775835 57 18339086994767296497
16945 1 18411136956859361767
20645464 45 17774712126005943746
20653085 51 15410613653557787785
20871998 184 18271815661182630639
21028194 46 18201154330462142020
21040471 1 18268145366382078230
23552423 10 17826239780653539613
2748010 2 18121226381127778879
3248919 1 18260822700619607454
369184 2 16660359268697781263
5084963 1 18266183833285220550
54338 74 18187641461780424683
6333449 129 18343861113083878703
75552 356 18335989735194888547

> <PUBCHEM_SHAPE_MULTIPOLES>
204.67
4.52
1.55
0.91
1.86
0.02
0.13
0.51
0.78
-0.9
-0.15
0.31
0.07
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
403.249

> <PUBCHEM_SHAPE_VOLUME>
120.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$