89205007
  -OEChem-10101916323D

 19 19  0     0  0  0  0  0  0999 V2000
   -3.0949    0.4363   -0.0005 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7364    0.5917    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3599    0.5297   -0.0005 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7500   -0.6634   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6357   -0.7361    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3691    0.4467    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5963   -1.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3125   -2.0685    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6785    1.6836   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7090    1.6718    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2821   -2.5777   -0.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6557   -1.6916   -0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5228   -2.4000    0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5964   -2.3441   -1.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6911   -2.8690    0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2094   -2.0664    0.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2444    2.6074   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2550    2.6103    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9383    1.5415    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  CHG  1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
89205007

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.18
10 -0.15
17 0.15
18 0.15
19 0.4
2 -0.16
3 0.03
4 0.22
5 -0.14
6 0.18
7 0.14
8 0.14
9 0.21

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 anion
6 3 4 5 6 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>
0551290F00000001

> <PUBCHEM_MMFF94_ENERGY>
29.7501

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17894629274883460797
13380535 76 18410849979760798890
16945 1 18410575101938140485
18185500 45 18410572928600097823
193761 8 17762338423905069793
21040471 1 18410855464518263013
23235685 24 18410849975497421633
23402655 69 18267848503519371485
23552423 10 18189898801853904574
241688 4 17977948977466892585
2748010 2 18121215385573891413
29004967 10 18334020475378064657
5084963 1 17914325771638333883
528886 8 18411695525671795705
66348 1 18411140203659510663

> <PUBCHEM_SHAPE_MULTIPOLES>
196.81
3.23
2.2
0.6
0.77
0.51
0
-0.14
0
-0.26
0
0.05
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
398.493

> <PUBCHEM_SHAPE_VOLUME>
117.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$