5314126
 OpenBabel05082101313D

 16 16  0  0  0  0  0  0  0  0999 V2000
    4.2410    0.0019    0.0620 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0183    0.2160   -0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8666    1.2886   -0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4673   -1.0917   -0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2368    1.0536    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8376   -1.3267   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7223   -0.2540    0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4472    0.4613   -0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241   -0.3490    0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5056    2.3143   -0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1923   -1.9498   -0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9257    1.8885    0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2166   -2.3445   -0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7892   -0.4370    0.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7242    1.3967   -0.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281   -1.2820    0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  3  2  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 10  1  0  0  0  0
  4  6  2  0  0  0  0
  4 11  1  0  0  0  0
  5  7  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5314126

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.11
10 0.15
11 0.15
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
2 0.03
3 -0.15
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 -0.18
9 -0.04

>  <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>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051164E00000001

>  <PUBCHEM_MMFF94_ENERGY>
21.5054

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18342449382876692592
12932764 1 17603857893485399812
13024252 1 14996283608931641677
14325111 11 18411138000657681984
20645464 45 17918278644799607510
20871998 184 18201442531431959311
21040471 1 18267310841684002733
23402539 116 18130497583585309701
23552423 10 18115589403612391548
29004967 10 16343992407113135077
369184 2 15985103007103051335
6333449 129 18343298162908885284
75552 356 18410575102059232418

>  <PUBCHEM_SHAPE_MULTIPOLES>
191.16
5.77
1.3
0.65
6.48
0.03
0
0.15
-0.35
-0.81
0.01
0.08
0
-0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
377.865

>  <PUBCHEM_SHAPE_VOLUME>
114.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
