54067381
  -OEChem-05062415353D

 44 43  0     1  0  0  0  0  0999 V2000
   -0.4041    2.7240   -0.0797 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.1946   -1.0802   -0.3446 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    0.0483    1.3880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7348    0.2658   -0.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4165    0.7595   -0.0392 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9832    0.4674    0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8406    0.2052   -0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2557   -0.1174   -0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012    0.3530    0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5202   -0.0398    0.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3278   -0.2201   -0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8034   -0.5647   -0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6371   -0.0701    0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0206   -0.5075    0.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8710   -0.6136   -0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2453   -1.1222    0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1517   -0.4876    0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8943    0.7337   -1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6419   -0.8119   -0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4016    0.5019    1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1447    1.5343    0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8183   -0.0062    1.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6960   -0.8644   -0.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9955    0.6874   -1.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0757   -1.1703   -0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4462    0.3979   -1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9583   -0.1665    1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2837    1.4084    0.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6797    1.0057    0.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3406   -0.5960    1.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -1.2840   -0.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4434    0.2768   -1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6374   -1.6021   -0.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0076    0.0137   -1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5334   -0.5791    1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7970    0.9911    0.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8071   -1.0462    1.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2340    0.5334    0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0082   -0.0745   -1.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7172   -1.6759   -0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5022   -0.5904   -0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0721   -2.1746   -0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1058   -1.0688    0.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0252   -1.0141    0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2 17  1  0  0  0  0
  2 44  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54067381

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
32
15
99
42
54
26
107
115
78
23
94
4
74
87
49
43
25
58
82
11
85
64
101
50
41
6
83
69
24
108
100
111
88
3
71
110
96
34
52
61
113
35
27
67
73
28
95
8
53
48
18
65
39
106
104
84
51
79
46
40
66
7
68
89
36
103
86
33
17
55
75
20
16
1
91
92
19
112
37
10
97
77
114
30
31
81
9
105
21
14
76
47
44
62
98
29
80
45
63
60
93
109
59
90
57
13
12
102
56
38
70
22
72

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.23
15 0.06
17 0.66
2 -0.65
3 -0.57
44 0.5
5 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
033900B500000002

> <PUBCHEM_MMFF94_ENERGY>
6.9626

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.669

> <PUBCHEM_SHAPE_FINGERPRINT>
10066227 49 15574985127436017154
106641 1 17703789236309843458
11638347 137 17846219934577085238
13177829 20 16558747935987221535
13885169 127 18260265214592645565
14123256 10 17167580488350836715
14251764 18 17203608202895571605
14251764 46 17749390368765084978
14344974 52 11819287684792939759
14729087 3 12319460974581773411
155225 1 10159701287795133595
15690457 1 18408602578473698639
15716309 27 17989485225649156614
18006028 8 18408886239435736813
20281389 69 12175622859056805570
20554085 129 11602820259248846692
20621476 8 8574715697519772882
20735858 18 17489591160369174799
21130983 4 13973965411012700706
21150785 3 14562529582940613271
21267235 1 18410013229942493300
22224240 67 17132393921291097735
23035841 295 18259985980902814139
23521765 1 18413671309734034775
246663 6 18260551125653179863
33684 2 13551188892466275107
4325135 7 14345793851126869195
5758199 1 9943811084437957165
59682541 35 17489585688496703387
59755656 520 9151167628077129745
8209 1 13479133497277620431

> <PUBCHEM_SHAPE_MULTIPOLES>
344.06
28.41
1.44
0.86
8.93
1.35
-0.08
-16.74
-5.02
0.28
0.03
-0.47
-0.01
0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
614.219

> <PUBCHEM_SHAPE_VOLUME>
223.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$