11877134
  -OEChem-04242421103D

 22 22  0     1  0  0  0  0  0999 V2000
   -0.2013    1.1325   -0.5488 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6449   -0.8007    1.8327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5209   -1.7060   -0.9595 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9432   -0.5042   -1.7695 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5079    1.9756    0.8607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8515   -0.8583    0.4658 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.7418    1.2475   -0.4218 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3215   -1.0972    0.4765 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2033   -1.1456    0.3143 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9538   -0.0274   -0.4250 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7867    0.2612    0.4134 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2068    1.3125   -0.3637 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2725    0.2101    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7452   -2.0788    0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6201   -1.7992    1.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9997    0.1253   -0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6639    0.6827    1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5521    1.9513   -1.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    0.1129    2.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4675   -1.9262   -0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0170   -0.5658   -2.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4126    2.9297    0.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  1  0  0  0  0
  3 20  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  0  0  0  0
  6 13  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  CHG  1   6  -1
M  END
> <PUBCHEM_COMPOUND_CID>
11877134

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
8
3
7
10
1
6
9
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.56
10 0.28
11 0.17
12 0.56
13 0.91
19 0.4
2 -0.68
20 0.4
21 0.4
22 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.9
7 -0.9
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
3 6 7 13 anion
6 1 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
00B53B0E00000002

> <PUBCHEM_MMFF94_ENERGY>
32.3262

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.096

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 16755814195455404098
12932764 1 18260554420193607465
14128692 85 17750518360553200418
15775835 57 18260835890469318317
16945 1 18115893899587460882
20511035 2 18114730543466008757
20653091 64 17530963553433432442
21040471 1 18188776170301175024
230 275 18189049953076004001
23552423 10 17313388885536200699
241688 4 16897087137198713259
2748010 2 18410013268955817117
430814 3 15866061215594730078
4369600 1 18270128885532854292
5084963 1 18190200025148335849
528886 8 18056217798684268959

> <PUBCHEM_SHAPE_MULTIPOLES>
226.45
3.33
1.69
1.21
2.16
0.29
0
0.27
0.07
-0.21
-0.1
-0.78
-0.25
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
464.896

> <PUBCHEM_SHAPE_VOLUME>
126.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$