6550
  -OEChem-04262414593D

 16 16  0     0  0  0  0  0  0999 V2000
   -1.4947    2.1052   -0.1517 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9666   -1.7526    0.1029 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2620   -0.1044   -0.0221 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1286   -0.0486    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2573    0.6653   -0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2456   -0.7513    0.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7379    0.8530    0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6943   -0.9665   -0.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3126    0.4984   -1.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3901    1.7331   -0.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3541   -0.4891    1.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2987   -1.8400    0.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1236    1.4046    1.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5092    0.3607    1.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0904   -1.7534   -1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1933   -0.4208   -1.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6550

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
5
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.29
2 -0.29
3 -0.52
5 0.26
6 0.26
7 0.29
8 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 acceptor
4 3 4 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
0000199600000001

> <PUBCHEM_MMFF94_ENERGY>
19.4642

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 14612274881973662892
137420 1 14434978163927724129
18185500 45 18194122043132985103
20653091 64 17549829231936633003
21040471 1 18125158234249893056
23552333 60 17677033759046078435
23552449 1 18413387648355525176
29004967 10 18049438441826218763
5084963 1 17769368323243141553
5943 1 14387789345366958018

> <PUBCHEM_SHAPE_MULTIPOLES>
162.51
2.44
1.99
0.95
0.44
0.61
0.01
-0.46
0
-1.57
-0.04
0.03
-0.02
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
300.383

> <PUBCHEM_SHAPE_VOLUME>
106.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$