7960
  -OEChem-04242401233D

 18 18  0     0  0  0  0  0  0999 V2000
    2.2337    0.0000    0.9255 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.0402    0.0001   -0.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2000   -1.2747   -0.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2000    1.2747   -0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9417   -1.2612    0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9418    1.2611    0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7903    0.0000    0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7271    0.0002   -1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8254   -2.1601   -0.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2369   -1.3874   -1.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2368    1.3876   -1.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8254    2.1602   -0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5394   -1.3367    1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5744   -2.1433    0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5746    2.1432    0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5395    1.3366    1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3114    0.0000   -0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5617    0.0000    1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7960

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
2
1 -0.23
2 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
00001F1800000001

> <PUBCHEM_MMFF94_ENERGY>
1.7544

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18410586084417183044
18185500 45 17904199578810438386
20653085 51 13757790494584975434
21040471 1 18194417601365371261
24536 1 18339099128113165605
29004967 10 14562532881697003700
5084963 1 18269283365254043534
5943 1 15679908051413992196

> <PUBCHEM_SHAPE_MULTIPOLES>
150
2.36
1.52
1
0.93
0
-0.01
0
-0.85
-0.36
0.12
0.27
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
271.312

> <PUBCHEM_SHAPE_VOLUME>
97

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$