70485779
  -OEChem-04252402213D

 24 24  0     0  0  0  0  0  0999 V2000
   -0.0595    2.3347    0.5678 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    0.5202   -0.2672 O   1  0  0  0  0  0  0  0  0  0  0  0
   -1.5086    0.4508   -1.8011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0915   -0.5895    0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.3187    0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4722   -2.0787    0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4610   -0.1399    1.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9088    0.1837   -0.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9421    0.9698    0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473   -1.4020   -0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3065    1.1750    0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6118   -1.1969   -0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1414    0.0916   -0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5523   -2.2159    0.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9745   -2.7086    0.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2482   -2.4634   -0.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3765   -0.6468    2.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6794   -0.4013    2.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6889    0.9222    1.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9010   -2.4266   -0.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7348    2.1728    0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2628   -2.0399   -0.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2038    0.2512   -0.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6573    0.9923   -0.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 24  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  ISO  1   2  17
M  END
> <PUBCHEM_COMPOUND_CID>
70485779

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 -0.15
2 -0.65
20 0.15
21 0.15
22 0.15
23 0.15
24 0.5
3 -0.57
4 0.2
5 -0.14
8 0.66
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
1

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0433871300000001

> <PUBCHEM_MMFF94_ENERGY>
44.0572

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.434

> <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 17968081053918171455
12423570 1 10912319792361076096
12524768 44 18272101460969699622
12932764 1 18113625607532142154
13024252 1 15791736316768837643
15557651 10 17822560643058935861
15775835 57 18260269667814198966
16945 1 18340779152111061370
17844478 74 17822306690095488601
20201158 50 18408319973688227286
21501502 16 18190459548346762671
22802520 49 17603871091471416610
23419403 2 12474609945834890989
23559900 14 18412546527441764252
25 1 18191299382294497925
2748010 2 18197220454373605296
353137 74 18264763260141473880
369184 2 18411422825366180674
430814 3 13984932979317580593
5084963 1 18120658195371911714
528886 8 18342171172206976122
63268167 104 18272374204277715824
77492 1 17346605166123520779
8030462 33 17561091314770127906

> <PUBCHEM_SHAPE_MULTIPOLES>
257.67
3.99
1.95
1.15
1.01
0.28
0.02
-0.28
-0.58
0.11
0.24
-0.8
0.12
0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
528.715

> <PUBCHEM_SHAPE_VOLUME>
149

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$