15553
 OpenBabel05082101303D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.7536    2.2178    0.1498 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2009   -1.4368   -0.1419 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8469   -1.7369    0.9620 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5767   -0.7047   -0.9271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6513   -0.9727   -0.0934 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4272   -0.1603   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3540    1.2200    0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9074    1.8039    0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0410    1.0011    0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8606   -0.3693   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7030   -0.8621   -0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0233    2.8818    0.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0295    1.4472    0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7086   -2.2045    0.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
15553

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.18
10 0.49
11 0.63
12 0.15
13 0.15
14 0.5
2 -0.18
3 -0.65
4 -0.57
5 -0.62
6 0.4
7 0.18
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 3 4 11 anion
6 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>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00003CC100000002

>  <PUBCHEM_MMFF94_ENERGY>
28.4001

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.433

>  <PUBCHEM_SHAPE_FINGERPRINT>
14128692 85 18341058462023432181
161256 15 18339927120451190653
16945 1 18196089945782458577
18185500 45 18191025590782073642
193761 8 18411417310839513385
20645477 70 18269832185456710103
20653091 64 18411418427319578800
20871998 184 18130218238390398263
21040471 1 17619910556538585272
21501502 16 18412265051579161529
23552423 10 18334860549469382893
241688 4 18409450262988589969
2748010 2 18411131463675538957
5084963 1 17989490710137913499
528862 383 18266732674276284289
7364860 26 18201440345367276408

>  <PUBCHEM_SHAPE_MULTIPOLES>
213.39
3.86
2.25
0.73
1.86
0.51
-0.01
-1.25
0.3
-0.9
-0.24
-0.23
-0.17
-0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
430.996

>  <PUBCHEM_SHAPE_VOLUME>
126.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
