10977
  -OEChem-05132415373D

 17 16  0     0  0  0  0  0  0999 V2000
   -2.5650   -1.0917   -0.2006 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4761   -0.0675    0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6542    0.8792   -0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8519    0.3635   -0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0442    0.5263    0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9353   -0.6099    0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4984   -0.1290    1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2702   -1.0787   -0.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6861    0.9262   -1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4102    1.8925    0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0904    1.3645    0.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8408    0.4226   -1.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0609    0.5421    1.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7821    1.2468   -0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7419   -1.6145   -0.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9910   -0.6688    1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9112   -0.2833   -0.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10977

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
15
4
10
12
18
2
21
17
19
6
8
14
7
13
9
5
3
11
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
2
1 -0.29
5 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 6 hydrophobe

> <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>
00002AE100000001

> <PUBCHEM_MMFF94_ENERGY>
-2.3182

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17917702526318194760
16714656 1 18410013230163720951
20651381 32 14056991694631928498
29004967 10 16630530622090292720
5460574 1 9655571907502506328

> <PUBCHEM_SHAPE_MULTIPOLES>
125.35
4.57
1.09
0.68
1.09
0.11
0
1.49
-0.04
-0.47
0.04
-0.03
0
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
203.752

> <PUBCHEM_SHAPE_VOLUME>
87.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$