66
  -OEChem-05102422163D

 13 13  0     0  0  0  0  0  0999 V2000
   -2.8770    0.7896    0.0007 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2644   -0.2899    0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5457   -1.9063    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6980   -0.8387   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1819    0.4695   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6769   -1.0738   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5680   -0.0006    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2908    1.5426   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0841    1.3076    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0469   -2.0965    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6524    2.5679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7667    2.1535    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4587   -1.5704    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.18
10 0.15
11 0.15
12 0.15
13 0.45
2 -0.18
3 -0.53
4 0.08
5 0.18
6 -0.15
7 0.18
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 donor
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000004200000001

> <PUBCHEM_MMFF94_ENERGY>
17.24

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 16526071794697481591
14325111 11 18338516335305575457
15310529 11 16588301636058044548
16714656 1 18410013191493268964
16945 1 18410575050403723236
18185500 45 18408038520075485850
193761 8 18050567644599802629
21040471 1 18410855425858256613
23235685 24 18340481171169032044
23402655 69 18050830141050333221
23552423 10 18116152349571512892
2748010 2 18267301121851284532
29004967 10 18188780443862407937
5084963 1 18200036290324514659

> <PUBCHEM_SHAPE_MULTIPOLES>
183.09
3.82
1.67
0.62
0.95
0.27
0
-0.16
0
-0.5
0
0.02
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
363.936

> <PUBCHEM_SHAPE_VOLUME>
110.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$