13618
  -OEChem-10091907363D

 13 13  0     0  0  0  0  0  0999 V2000
   -1.6363    2.1429   -0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1594   -0.3719   -0.0008 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0732   -0.7347   -0.0004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3014    1.9575   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6750    0.7439    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7181    0.6711    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4344   -0.4262    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3515   -0.5718   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8009   -1.6689    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5920   -1.7418   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786   -2.5898   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0687   -2.7189   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6226    2.6543   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13618

> <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 -0.18
4 -0.53
5 0.08
6 0.18
7 0.18
8 0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 4 donor
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
0000353200000001

> <PUBCHEM_MMFF94_ENERGY>
20.7914

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18409449154833974973
12423570 1 17917993888304683887
16945 1 18410573998036651846
193761 8 17834114147729172995
21040471 1 18050285864717122848
2334 1 17906453586063539271
23402655 69 18195790900864829893
23552423 10 17973162026299635038
241688 4 18050570642476387082
2748010 2 18124035628551454534
5084963 1 18130788970713510643
53812653 166 18270675346990801392

> <PUBCHEM_SHAPE_MULTIPOLES>
205.54
3.74
2.2
0.62
0.53
0.69
0
-0.37
0
-0.61
0
-0.02
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
403.871

> <PUBCHEM_SHAPE_VOLUME>
126.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$