15442
 OpenBabel05082101303D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.5423   -1.6834   -0.1163 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2484   -0.0770    0.0811 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4721    0.4493    1.3015 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5646    0.6197   -0.5793 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    0.0835   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7901    0.6078   -0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8059    0.3654   -1.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8480    1.6955   -0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
15442

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.29
2 -0.29
3 -0.34
4 -0.34
5 0.97
6 0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <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>
00003C5200000003

>  <PUBCHEM_MMFF94_ENERGY>
4.3784

>  <PUBCHEM_FEATURE_SELFOVERLAP>
0

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 8788869802155217791
16714656 1 18189623923799261183
20096714 4 17823137980836476301
21040471 1 18339637970415271359
24536 1 18044074796841776557
29004967 10 18191027811227496123
5943 1 15454316255690982562

>  <PUBCHEM_SHAPE_MULTIPOLES>
112.67
2.12
1.28
0.92
1.29
0.6
0.2
0.09
-0.08
-0.46
-0.12
-0.07
-0.15
0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
189.04

>  <PUBCHEM_SHAPE_VOLUME>
78.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
