11243
  -OEChem-10171906193D

  9  8  0     0  0  0  0  0  0999 V2000
    1.9774    0.7693    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2744    0.0940    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5330   -1.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4379   -0.0378   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6740    0.7050    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0713   -1.8787   -0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715   -1.8787    0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4451   -2.0197    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6707    1.7880    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  3  0  0  0
  5  9  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11243

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.14
2 -0.14
3 0.14
5 -0.01
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00002BEB00000001

> <PUBCHEM_MMFF94_ENERGY>
3.0063

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9221499014660316547
16714656 1 18264773327507717100
20096714 4 18411699915350100048
21015797 1 8862358934567721096
21040471 1 18338799030216340096
23552449 11 17970617498447094947
24536 1 18194949747918879633
29004967 10 18260275131133827881
5460574 1 9295296036040716545
5943 1 12558031959055827150

> <PUBCHEM_SHAPE_MULTIPOLES>
106.64
2.72
1.31
0.63
0.8
0.56
0
-0.71
0
-0.39
0
0
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
172.653

> <PUBCHEM_SHAPE_VOLUME>
74

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$