329360
  -OEChem-12282221363D

 16 16  0     0  0  0  0  0  0999 V2000
   -2.2650    1.4337    0.0010 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.3432   -0.7644   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7598   -1.0310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7015    0.3133    0.0002 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.4113   -0.9368   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2826    0.2626   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4552    1.4412   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220   -2.2393    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8447    1.3851    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4432    0.1355    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0166    2.4203   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9142   -2.3803   -0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4043   -3.0628    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9141   -2.3788    0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4406    2.2906    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5238    0.0374    0.0008 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 10  2  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  CHG  2   1  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
329360

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.52
10 0.16
11 0.15
15 0.15
16 0.15
2 -0.52
3 -0.62
4 0.91
5 0.17
6 0.13
7 -0.15
8 0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 anion
1 2 acceptor
1 3 acceptor
6 3 5 6 7 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
0005069000000001

> <PUBCHEM_MMFF94_ENERGY>
35.5264

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.452

> <PUBCHEM_SHAPE_FINGERPRINT>
14325111 11 18410575106190935744
16945 1 18266459995540288902
18185500 45 18123750842207498155
21040471 1 18410574028370266372
23402655 69 18196356049614971685
23552423 10 18334298638924271542
241688 4 16681475088766686842
2748010 2 18410294683470416420
29004967 10 18335988566779193840
5084963 1 18202003256518013313
528886 8 18338793412262083952

> <PUBCHEM_SHAPE_MULTIPOLES>
184.09
3.04
1.99
0.58
0.28
0.52
0
-0.63
0
0.33
0
-0.05
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
385.226

> <PUBCHEM_SHAPE_VOLUME>
104.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$