59005173
  -OEChem-04262401323D

 23 22  0     1  0  0  0  0  0999 V2000
    2.9451   -1.8638    0.0393 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.3447    1.6761   -0.8221 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1234    0.9604    1.3192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8801   -0.0172   -0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2700   -0.4587    0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2232   -1.0303    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3822    0.5166   -0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893   -0.5632   -0.4954 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7373    0.0381    0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0439    0.7419    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6501    0.9508    0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9034    0.1452   -1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4938   -1.4450   -0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2562   -0.5807    1.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2454   -1.1839    1.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0254   -1.9999   -0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1707    1.5063    0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4159    0.6272   -1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6231   -0.5151   -1.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9909   -0.9371   -0.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5188    0.7485   -0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7443   -0.0522    1.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6298    2.5229   -0.4170 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
  2 23  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59005173

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
49
79
72
52
38
4
2
83
78
68
39
8
59
32
82
75
81
19
73
35
21
25
61
71
74
44
66
67
29
70
11
13
37
22
80
43
46
69
76
60
45
16
54
51
15
7
77
50
27
23
28
6
31
36
12
58
26
41
20
34
64
57
40
9
10
55
17
53
24
65
47
3
56
42
48
63
18
33
30
5
62
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.23
10 0.66
2 -0.65
23 0.5
3 -0.57
8 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 9 hydrophobe
3 2 3 10 anion
4 4 5 6 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
038458F500000001

> <PUBCHEM_MMFF94_ENERGY>
5.4135

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.506

> <PUBCHEM_SHAPE_FINGERPRINT>
12162725 195 18272655602171816361
12932764 1 17917432081176378127
13922767 16 18271237223091635146
14325111 11 18410575102354813503
14390081 3 18201998850308906897
15775835 57 18060135483094337341
170605 34 18187084000415380049
18186145 218 18334856074561749375
20339313 130 18336831892329482318
20645477 70 18411419479982685911
20671657 1 18411985796994859660
20871998 22 18054509106561024470
23380061 81 18261118473484203373
3248919 1 18261102032565827983
449060 62 18341056289044377861

> <PUBCHEM_SHAPE_MULTIPOLES>
200
7.31
1.56
0.84
8.96
0.06
-0.12
-0.5
-0.47
-1.98
0.05
-0.37
0.2
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
353.067

> <PUBCHEM_SHAPE_VOLUME>
132.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$