676493
  -OEChem-05191322493D

 16 17  0     0  0  0  0  0  0999 V2000
   -3.6398    0.7049    0.0003 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6910    1.3424   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5063    0.6410   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8327   -0.7168   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2529   -0.8049    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8157    1.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2096   -1.6649   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7520    0.4772    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8328    0.1414    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5369   -1.2204   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7656    2.3503   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8471   -1.7085    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0321    2.1638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0070   -2.7293   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7664    0.8502    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3333   -1.9612   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5 12  1  0  0  0  0
  6  9  2  0  0  0  0
  6 13  1  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
676493

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.11
10 -0.15
11 0.27
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
2 0.03
3 -0.15
5 -0.15
6 -0.15
7 -0.15
8 -0.3
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_CONFORMER_ID>
000A528D00000001

> <PUBCHEM_MMFF94_ENERGY>
15.165

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.463

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18261396615898751077
13380535 76 18411417306486367895
14325111 11 18410575085079940225
15775835 57 18407763642052555797
16945 1 18410573950802307750
193761 8 17762056940485994181
21040471 1 18410574032538555170
23235685 24 18411413999297986605
23402655 69 18269260297850139853
23552423 10 18188772876335669582
241688 4 17259629140490307474
2748010 2 18267025131489691151
29004967 10 15213011661549816258
369184 2 18410570716718353162
5084963 1 18201717301879843929
528886 8 18411132541437750827
53812653 166 18342733044060478192

> <PUBCHEM_SHAPE_MULTIPOLES>
206.76
4.52
1.54
0.62
2.22
0.3
0
-1.15
0
-0.07
0
0.07
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
439.759

> <PUBCHEM_SHAPE_VOLUME>
119.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$