11241
  -OEChem-10091907353D

 12 11  0     0  0  0  0  0  0999 V2000
    2.0986    0.0590    0.4090 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5599   -0.0507   -0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7617   -0.5281   -0.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7889    1.4337   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5114   -0.9138    0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9216   -0.1580   -1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8280   -1.6204   -0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5964    1.8697   -1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8210    1.6818    0.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1336    1.9176    0.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3514   -1.9862    0.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4719   -0.5683    0.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11241

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.29
11 0.15
12 0.15
2 -0.28
3 0.43
4 0.14
5 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00002BE900000001

> <PUBCHEM_MMFF94_ENERGY>
2.076

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 10231492786511381811
16714656 1 18200038476826670260
20096714 4 17909266875610168076
21015797 1 9943221707123333071
21040471 1 17975985262611005589
24536 1 18336542725092679382
29004967 10 18264777729807082043
5943 1 17478945774466834273

> <PUBCHEM_SHAPE_MULTIPOLES>
104.77
2.31
1.25
0.75
1.13
0.4
-0.02
-0.25
0.43
-0.53
0
0.1
-0.06
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
174.581

> <PUBCHEM_SHAPE_VOLUME>
72.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$