21123676
  -OEChem-10171907443D

 22 23  0     0  0  0  0  0  0999 V2000
    0.4738   -2.5236    0.4295 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2108    0.8445    2.2934 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.7975   -2.0287    0.7136 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5675    0.4318    1.7565 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.0277    1.0670    0.0280 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.4239    0.2357   -0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0132    0.0841   -0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2594   -0.8114    0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9625    1.4930   -0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8990    0.3111    0.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4988   -0.3047   -1.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6335   -0.6009    0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3364    1.7035   -0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2708    0.1490    0.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8703   -0.4668   -1.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1720    0.6565   -0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7564   -0.2399   -0.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3289    2.3230   -0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8253   -0.4869   -2.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7335    2.6919   -0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2484   -0.7698   -2.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8211   -0.3724   -1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 18  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 19  1  0  0  0  0
 12 16  2  0  0  0  0
 13 16  1  0  0  0  0
 13 20  1  0  0  0  0
 14 17  2  0  0  0  0
 15 17  1  0  0  0  0
 15 21  1  0  0  0  0
 17 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21123676

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.11
10 0.11
11 -0.15
12 0.11
13 -0.15
14 0.11
15 -0.15
16 0.11
17 -0.15
18 0.15
19 0.15
2 -0.11
20 0.15
21 0.15
22 0.15
3 -0.11
4 -0.11
5 -0.11
8 0.11
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 hydrophobe
1 2 hydrophobe
1 3 hydrophobe
1 4 hydrophobe
1 5 hydrophobe
6 6 8 9 12 13 16 rings
6 7 10 11 14 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0142525C00000001

> <PUBCHEM_MMFF94_ENERGY>
55.1767

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.525

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 17989200452074382463
12119455 92 17894905265381827140
12236239 1 18131633391517473813
12403814 3 18272374153223820737
13140716 1 18045781449795422776
13538477 17 17632294562419022001
13583140 156 18412272740045401649
13965767 371 16838289760771546761
15219456 202 17530960272067862087
15309172 13 18259987106099823678
15375358 24 17312817191356509696
15375462 189 18131630071766346987
15775835 57 17989495116737462113
16752209 62 16988548109986316071
16945 1 18335129899621353358
1813 80 18125734387608295334
18186145 218 18410855477513818086
19049666 15 17023734607392946981
19141452 34 17313399963021852707
19422 9 18131627889680425983
200 152 18411407424019424981
20279233 1 17095238124943125664
204376 136 18188208818586420188
20600515 1 16343691115389456025
20645477 70 18115572782163218526
20739085 24 18190194407658368244
21041028 32 18266462001501370120
22112679 90 17774993575149488517
23402539 116 16343705430246901716
23493267 7 16630531734624128543
23526113 38 17458891674392546720
23557571 272 16225769622644382805
23559900 14 15936684853534444530
23598294 1 17060333024745111095
2748010 2 18043514033453996476
3286 77 17967827024151442083
34934 24 17775011159062343681
350125 39 17612038470433704596
4340502 62 18337973250425205419
474 4 18055624268986434152
5104073 3 18041838402886287680
59755656 520 18340215175697723726
633830 44 18272380766824129502
77492 1 18131628997750040885
8272917 22 18338240349871939263
90316 7 17346594123841964985

> <PUBCHEM_SHAPE_MULTIPOLES>
379.56
8.53
1.92
1.75
1.48
0.95
-0.27
-1.19
-1.55
2.1
-0.33
-2.17
-0.14
-1.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
747.999

> <PUBCHEM_SHAPE_VOLUME>
229.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$