102858
  -OEChem-04232422583D

 29 28  0     1  0  0  0  0  0999 V2000
   -4.0551   -0.9316   -1.2461 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4756    1.8423   -0.1337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5068    1.3113    0.7178 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7351   -0.7888    0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0729   -0.3708    0.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4124   -1.0221    1.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1557   -0.0718   -0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7652   -1.3839    0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4914    0.2506    0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2983   -0.3463   -0.5940 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5827    0.5111   -0.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5244    1.0001    0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8854   -1.7056   -0.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4456   -0.0133   -0.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9177    0.5185    1.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4159   -1.1699    1.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1238   -1.8327    1.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5299   -0.1310    1.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8414    0.7704   -1.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2772   -0.9395   -1.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4829   -1.5337    1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6702   -2.3529   -0.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3816    1.1321    0.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7970   -0.5832    0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6883   -0.2463   -1.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7402   -0.3657   -1.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3231    1.3594   -1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5278    0.7411   -0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6158    2.7066    0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 29  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
102858

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
137
11
149
70
64
143
65
151
36
126
58
121
39
140
5
19
138
81
104
44
3
142
123
73
150
69
119
147
133
83
17
115
57
14
120
30
61
21
112
10
25
99
72
9
128
24
111
108
91
46
125
31
50
16
106
42
12
141
107
71
32
52
145
132
38
127
109
136
94
29
27
135
40
20
113
148
56
88
130
4
37
18
105
2
86
85
49
134
84
139
146
78
62
54
129
93
8
87
80
75
79
77
96
82
114
53
63
102
100
90
124
67
74
68
35
110
23
117
89
131
26
7
76
47
51
28
116
92
6
118
13
66
34
15
45
103
122
48
60
95
33
43
22
59
98
101
97
41
55
144

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.23
10 0.29
12 0.66
2 -0.65
29 0.5
3 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 hydrophobe
1 11 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 12 anion
3 4 6 8 hydrophobe
3 5 7 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
000191CA00000001

> <PUBCHEM_MMFF94_ENERGY>
6.2227

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.595

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 17095520746860928846
14123260 362 18113626689826672124
15501527 24 18334848463579189751
15775835 57 18336828580825418105
17834072 32 18116148870437714980
187816 3 18261664961303070679
1986462 14 17847059982386487382
20112054 13 14851880357299289146
20300324 65 18343299283958653103
20645477 56 18411143532354136738
20645477 70 16630257948330000678
20767249 213 16226040115474275983
20871999 31 17847056692562981423
22169311 14 11963391842833707990
22926399 37 17894619358151952119
22959321 60 13984662577251842958
23048698 100 17022890238603377834
23402539 116 18411974797668264135
23402655 69 18341327786590526829
23557571 272 17846504746130954852
3086196 2 12324257052744237377
4028521 119 18260537922691499773
57265010 4 11602817986646046591

> <PUBCHEM_SHAPE_MULTIPOLES>
241.16
10.24
1.44
1.05
12.33
0.44
-0.1
1.5
-3.39
-1.49
0.17
-0.4
-0.17
-0.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
429.019

> <PUBCHEM_SHAPE_VOLUME>
158.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$