66340
  -OEChem-04232414133D

 44 43  0     1  0  0  0  0  0999 V2000
    7.1884   -1.5478   -0.0566 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.5159    1.9859   -0.5883 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5860    1.1700    1.2424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9641    0.0575   -0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7259   -0.6072    0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2480   -0.4797    0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5918   -0.1001   -0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4856    0.2074   -0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8652   -0.7689    0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7669   -0.3055    0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1466   -0.2389   -0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0016    0.4058   -0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3871   -0.9189    0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2792   -0.0826    0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6919   -0.3546   -0.4493 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.5118    0.5979   -0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0102    0.9798    0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9857   -0.1207   -1.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9040    1.1424   -0.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7889   -1.6920    0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133   -0.4391    1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2139   -0.3187    1.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3163   -1.5619    0.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6629    0.9807   -0.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5564   -0.2319   -1.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5320    0.0318   -1.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4059    1.2912   -0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9172   -0.6206    1.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7954   -1.8506   -0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7103   -0.1464    1.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8585   -1.3860    0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1134   -0.4082   -1.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1955    0.8436   -0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9006    1.4884   -0.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0698    0.2295   -1.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3697   -0.8213    1.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3234   -1.9933   -0.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2257    0.1157    1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3775   -1.1672    0.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6852   -0.2751   -1.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6126    0.3904   -1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4137    0.2347    0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4602    1.6828    0.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6885    2.8668   -0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  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
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  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>
66340

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
33
66
29
105
34
15
30
107
80
23
71
46
104
28
83
99
95
42
39
10
9
45
62
6
65
115
24
31
116
56
94
48
103
61
60
73
11
59
41
72
102
91
32
40
55
78
20
44
4
38
26
22
54
7
5
58
86
53
90
89
101
79
52
118
109
12
87
97
8
74
35
88
36
106
114
63
119
81
27
47
37
77
75
76
51
117
3
85
110
49
67
111
18
84
112
21
70
98
100
2
92
43
64
113
25
82
14
96
69
13
16
68
57
108
50
17
19
93

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.23
15 0.29
17 0.66
2 -0.65
3 -0.57
44 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 hydrophobe
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 17 anion

> <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>
0001032400000001

> <PUBCHEM_MMFF94_ENERGY>
4.4414

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.429

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 17846782919554584347
11638347 137 16805317778087111250
125118 31 18333453131536417333
14123256 10 14692571005291276015
14251764 18 18060142037958398681
14251764 46 17561082492954969534
155225 1 18059854013531426536
15716309 27 18342457041368020175
16120349 18 18410853291718738917
20281389 69 18343863307617202608
20621476 8 18113899343062103575
21150785 3 16128657453339790457
21315763 28 18411138008857278453
22224240 67 18113336419068669427
232437 2 18408887326706144739
23521765 1 18341895178178377167
246663 6 10015864293451230813
33684 2 18341894070213990799
5283156 175 17704073967172685102
67123 10 18342738525493685047
8209 1 18187366515307082255

> <PUBCHEM_SHAPE_MULTIPOLES>
344.06
30.36
1.24
0.78
38.88
0.31
-0.06
3.53
-1.98
-3.04
-0.02
-0.46
0.09
0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
617.886

> <PUBCHEM_SHAPE_VOLUME>
222.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$