7721
  -OEChem-10171908103D

 18 18  0     0  0  0  0  0  0999 V2000
    3.3850   -0.0001   -1.0404 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.9492    0.0000    0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955   -0.0001   -0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2630    1.2080    0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2631   -1.2079    0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1093    1.2080    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1093   -1.2080    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2627    0.0000   -0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7861    2.1560    0.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7863   -2.1560    0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6325    2.1557   -0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6323   -2.1557   -0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7356   -0.8871    1.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7356    0.8872    1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7442   -0.8806    0.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7443    0.8802    0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4484    0.0004   -1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7721

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.23
10 0.15
11 0.15
12 0.15
13 0.15
2 -0.14
3 -0.14
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 0.37
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
00001E2900000001

> <PUBCHEM_MMFF94_ENERGY>
19.2471

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18337663131720909653
11769659 78 15339108061459238653
12032990 46 18341617057175615651
12897270 3 18410577288324180260
14993402 34 18113338621658463492
15310529 11 16660635245989791457
15775835 57 17240491337945535996
16714656 1 18410573985198923946
16945 1 18410851062202970123
20201158 50 17917720084730219318
20645464 45 17988063587237164362
20645476 183 17821734965661486174
21040471 1 18338226064225039945
21293036 1 18408044030455210284
23235685 24 18408317783144000053
23402655 69 18123445226269864789
23552423 10 18044372957639707944
2748010 2 18049996989611955571
29004967 10 16343981420813619386
5084963 1 18201999919391818816

> <PUBCHEM_SHAPE_MULTIPOLES>
191.16
4.71
1.26
0.87
1.34
0
-0.1
0
-1.55
-0.28
0.08
0.52
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
375.417

> <PUBCHEM_SHAPE_VOLUME>
116.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$