69858425
  -OEChem-04262421483D

 30 31  0     0  0  0  0  0  0999 V2000
    4.9738    1.2440    0.9547 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -1.4627   -1.1489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6445    0.0106   -0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1489   -1.3352   -0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1203   -0.8516   -0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7324    0.4972    1.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0318    0.8146   -1.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7500   -2.4368    0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2077    1.7880    1.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5071    2.1051   -0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6372   -1.2124    0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7525    0.1334   -1.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5951    2.5919    0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7863   -0.5882    1.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9015    0.7574   -0.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4184    0.3969    0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9732   -2.4519    0.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4243   -0.1068    2.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9708    0.4503   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3059   -3.4078   -0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2734    2.1681    2.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8087    2.7312   -1.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1652   -1.9856    1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3544    0.4185   -2.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9645    3.5970    0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1774   -0.8823    2.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3816    1.5232   -1.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6972   -2.6285    2.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6235   -3.2738    0.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5717   -1.5400    0.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  3  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  2  0  0  0  0
  7 19  1  0  0  0  0
  8 17  1  0  0  0  0
  8 20  1  0  0  0  0
  9 13  2  0  0  0  0
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69858425

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
4
13
14
2
6
15
10
7
5
12
3
8
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.11
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.11
17 0.14
18 0.15
19 0.15
2 -0.16
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 0.03
4 0.05
5 0.08
6 -0.15
7 -0.15
8 -0.29
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0429F47900000001

> <PUBCHEM_MMFF94_ENERGY>
55.2501

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17548468805197888141
11640471 11 18197483052621052800
12173636 292 18341338773454648993
12633257 1 16009325201140265728
13296909 8 18261664969660539390
13693222 7 18339931424118957164
13764800 53 18202292389595531579
13965767 371 17972036933720543652
14178342 30 18186516601356180450
14787075 74 16529221921297123046
15295992 7 17914353276540338819
15775835 57 18337950091307520872
15852999 172 18196077868292205039
16945 1 18339092574183274855
1741750 31 18341892957216003048
18981168 100 18058187062696047950
19765921 60 17912068470409483385
200 152 17241880089408372842
20510252 161 18339923821890070010
20600515 1 17910975843440592623
21524375 3 18126563419006009223
21713013 43 12822707458782864821
21731228 192 18190181174568418345
22182937 141 18272939314331077704
22802520 49 17344937155655593294
22956985 138 16316952453123484946
23419403 2 15549617396981830951
23557571 272 18271243944857904206
27216 239 18343300396392314128
350125 39 18267604419705084343
4340502 62 18193281781018128225
474 4 17983290426725091225
6049 1 17844833484510109790
6992083 37 17894627015915058654
7097593 13 17967809393337338658
81228 2 18264793067578673915
9981440 41 17916283001241641282

> <PUBCHEM_SHAPE_MULTIPOLES>
349.92
6.95
2.72
1.44
8.26
0.03
0.04
-2.63
-2.07
-3.3
-0.44
-0.02
-0.25
0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
732.997

> <PUBCHEM_SHAPE_VOLUME>
203.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$