69406204
  -OEChem-04232417493D

 25 25  0     1  0  0  0  0  0999 V2000
    1.0305   -0.1279    2.1553 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7539    1.7193   -1.5146 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6639    2.2624    0.4824 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6402    0.0400    0.2026 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8762   -0.1385    0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5044   -1.0334   -0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7228    0.9561    0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4110   -1.3958   -0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0792    1.4475   -0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9951   -0.8047   -0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1043    0.7932    0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7923   -1.5588   -0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6391   -0.4642   -0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8785   -1.6952   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995   -2.0311   -0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152   -1.0698   -1.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3406    1.9449    0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925   -2.2758   -0.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3760    0.1253   -0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7640    1.6444    0.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2096   -2.5381   -0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7147   -0.5915   -0.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9405   -1.4766   -0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5629   -2.6495    0.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0410    2.6187   -1.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 25  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  2  0  0  0  0
  8 18  1  0  0  0  0
 10 14  2  0  0  0  0
 10 19  1  0  0  0  0
 11 13  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69406204

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
25
14
2
37
34
15
30
29
20
33
6
18
10
35
19
27
31
4
12
32
23
7
38
5
28
17
13
22
8
21
16
26
9
3
11
24
36

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.23
10 -0.29
11 -0.15
12 -0.15
13 -0.15
14 -0.3
17 0.15
18 0.15
19 0.15
2 -0.65
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.5
3 -0.57
4 0.43
5 -0.14
6 0.14
7 -0.15
8 -0.15
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 hydrophobe
1 14 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 9 anion
6 5 7 8 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
04230DFC00000001

> <PUBCHEM_MMFF94_ENERGY>
37.6355

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.507

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 17560794369347961322
10465860 71 18269295515985686278
11769659 78 18343580754566809799
12423570 1 9774477741789321105
12932764 1 17458613528453138991
14115302 16 17988931071815189563
14128692 85 18343309171026206926
14648413 74 18339364166192090177
14993402 34 18334856061323465159
15375462 189 18114747014634168122
15490181 8 17464262994810425764
15536298 74 18343302604221671340
16945 1 18129395812166406231
17804303 29 18273217465081968679
18186145 218 17895182342818643367
187816 3 17240777129517684242
20511035 2 17988356095563254886
20671657 53 18343029869466381102
207724 885 18335709295115392163
21501502 16 18272093850340132271
21524375 3 17248923681186788316
23402539 116 18198334061699172046
23552423 10 18335983176864398967
23559900 14 17987515910546624006
2748010 2 18338515360748711671
3250762 1 17027720552092680466
5084963 1 18273496767179598675
6992083 37 18268165162002734385
7364860 26 18271242845330452208
74978 22 18408599284154505427
81228 2 17978812116091564544

> <PUBCHEM_SHAPE_MULTIPOLES>
282.32
5.57
1.96
1.24
0.36
0.52
-0.66
-2.54
0.48
-0.62
0.33
-0.64
0.24
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
566.54

> <PUBCHEM_SHAPE_VOLUME>
169.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$