3031
  -OEChem-05072417083D

 13 13  0     0  0  0  0  0  0999 V2000
    0.5210   -2.7397   -0.0005 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5211    2.7397    0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0033   -0.0001   -0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4124    0.0000    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2850   -1.2080    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2849    1.2080    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6799   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6798    1.2080   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3773    0.0000   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8490    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2397   -2.1398   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2395    2.1400   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4634    0.0001   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3 10  3  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3031

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.18
10 0.48
11 0.15
12 0.15
13 0.15
2 -0.18
3 -0.56
4 0.07
5 0.18
6 0.18
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_CONFORMER_ID>
00000BD700000001

> <PUBCHEM_MMFF94_ENERGY>
19.4617

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
161256 15 17908718236498281199
16945 1 18410855460444646917
18185500 45 18410854330773341535
193761 8 17690280404538616613
21040471 1 18266741272879997121
23552423 10 18118973477064691990
241688 4 17905893578447175889
2748010 2 18120652697950805885
5084963 1 18059294391248737699
66348 1 18410853261147104344

> <PUBCHEM_SHAPE_MULTIPOLES>
204.55
2.87
2.85
0.62
0.8
0
0
0
0
0.4
0
-0.02
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
411.307

> <PUBCHEM_SHAPE_VOLUME>
118.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$