22174010
  -OEChem-04242407203D

 49 48  0     1  0  0  0  0  0999 V2000
    8.1176    0.2602    1.4168 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.1546   -1.0517   -1.2653 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.8830   -2.2725    0.1864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7489    0.1403    0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5018    0.4607   -0.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0741    0.1244   -0.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7891    0.4859    0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2889   -0.1426    0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946    0.8483   -0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6210   -0.0802   -0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3164    0.8763    0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8796   -0.2479    0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5231    1.2134   -0.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1806   -0.1124   -0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8491    1.3141    0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4012   -0.3765    0.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2995   -0.0064    0.6914 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.6951   -0.2076   -0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -1.2258   -0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8243    0.8762    1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6105   -0.8363    0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6413    1.4348   -1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4080   -0.2817   -1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2019    1.0907   -0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0252   -0.6383   -1.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6931    1.2151    1.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9489   -0.4956    0.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1870   -1.1279    0.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3075    0.5957    1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8282    1.8307   -1.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0776    0.1246   -1.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6826    0.8854   -0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6195   -0.8504   -1.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4666   -0.1020    0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2413    1.6115    0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8682    0.4991    1.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8467   -1.2322    0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6122    0.4733   -1.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3417    2.1787   -1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1743   -0.8207   -1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2421    0.8948   -0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6093    1.6747   -0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7637    2.0833    0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3548   -1.3934    1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4025    0.3143    1.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6881   -0.2544    1.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7393   -0.9055   -1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7871    0.8105   -0.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5560   -0.4014    0.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 18  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 19  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
M  CHG  1   2  -1
M  END
> <PUBCHEM_COMPOUND_CID>
22174010

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
68
32
98
27
16
125
54
85
93
91
37
50
126
35
56
124
113
137
11
62
135
46
44
141
111
95
40
73
143
26
131
9
138
61
17
105
74
127
148
94
47
10
121
78
88
123
82
107
6
115
102
53
145
136
57
23
8
77
134
65
49
103
128
75
100
122
22
30
5
83
12
97
51
89
20
96
36
132
15
112
42
86
87
70
21
43
28
19
81
106
39
18
108
118
33
129
66
104
31
147
55
76
69
13
59
4
84
120
72
140
92
99
116
133
29
3
144
149
79
142
114
139
109
25
52
90
7
2
58
146
80
130
24
34
101
45
117
150
110
41
67
71
60
14
64
48
38
119
63

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.23
17 0.12
19 0.91
2 -0.9
3 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 hydrophobe
1 18 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 19 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
0152593A00000001

> <PUBCHEM_MMFF94_ENERGY>
7.1098

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.427

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 15841832261369376640
11638347 137 17632300059808551023
13533116 47 17775003463108624910
13617811 41 15936411122146281502
13885169 127 18334294245858867781
14202775 3 18114187471740442891
14216079 64 18113335301880864884
14251764 18 17846501430838338337
14251764 46 18334011700585727585
14428016 248 12540694809050565407
15510794 2 17458347476292551705
155225 1 12895066345804599794
20621476 8 17167857574292781965
20771845 171 13551470320525426658
20812841 46 17060334145509978064
21095086 128 15646767895016989041
21150785 3 12107786311474172257
21360442 33 11675416519706504024
21360442 67 12684808901150827224
21360443 126 13623535661977890681
21362267 313 15338574730275633655
22224240 67 12247680470158779341
232437 2 16950281828664604195
23521765 1 18413109485716283109
246663 6 17385724703782861481
2835820 82 18266742381130402398
28498 318 18334294262737627917
33532 11 18407758127325474003
33684 2 17967248698626609569
5283156 175 18273216395983148225
59520757 100 15502669242227743835
8209 1 16515400786028009901

> <PUBCHEM_SHAPE_MULTIPOLES>
385.21
36.82
1.22
0.98
59.66
0.41
0.08
7.97
4.9
-3.1
-0.15
-1.43
0.03
0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
692.628

> <PUBCHEM_SHAPE_VOLUME>
248.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$