69878140
  -OEChem-05072407253D

 40 41  0     0  0  0  0  0  0999 V2000
    5.6966   -2.1426   -0.4691 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1932    2.0622   -0.4112 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    1.6526    0.9640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6059   -0.9470   -1.8420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3512    1.1465   -0.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1266   -0.1001   -0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    2.3505   -0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2633   -1.0926   -0.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4415    3.1551    0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7917   -0.2658    1.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0278    2.7798    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0650   -2.2510    0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5936   -1.4244    1.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7302   -2.4171    1.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243    0.7922    0.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1206   -0.5620    0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634    1.2718   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7431   -2.0111   -2.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1558   -1.4368    0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3987    0.3971   -0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2948   -0.9573   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4242    1.3762   -1.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0644    0.9935   -2.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9252    2.5817    0.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7729    3.2230   -1.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5949    4.0390   -0.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7777    3.3733    1.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4675    0.4996    1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6245    3.6178    0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3165    2.5508   -0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4100   -3.0633   -0.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1114   -1.5535    2.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5763   -3.3185    1.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2347   -0.9410    1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4969    2.3229   -0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0883   -2.1397   -1.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2978   -2.9409   -2.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3042   -1.7274   -3.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0585   -2.4893    0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2823    0.7874   -0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  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 10  2  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  2  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  2  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 34  1  0  0  0  0
 17 20  2  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  2  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69878140

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.11
10 -0.15
11 0.28
12 -0.15
13 -0.15
14 -0.15
15 0.08
16 -0.15
17 -0.15
18 0.28
19 -0.15
2 -0.56
20 -0.15
21 0.11
28 0.15
3 -0.36
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
39 0.15
4 -0.36
40 0.15
5 0.14
6 -0.14
7 0.28
8 0.08
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
6 15 16 17 19 20 21 rings
6 6 8 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
042A417C00000001

> <PUBCHEM_MMFF94_ENERGY>
66.9365

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.451

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 17971753272947955101
11014199 57 17767110274711516158
12011746 2 18334007268891433285
12156800 1 16814957140746035289
12539773 59 17629209487616462483
12553582 1 18410002269328222888
12633257 1 17132119056453431028
13402501 40 18198904716828995791
13533116 47 17981047728537774715
13726171 33 18053419627866485124
14251757 5 18261956220025163116
14279260 333 18043813088017608922
15163728 17 16374635633709435701
15721738 202 16662081185448213611
17913733 40 17273389855973879360
19930381 70 17542505380646949483
20291156 8 18336828683778240440
21403212 168 18127703634693426057
21634736 98 18335417946573591288
221357 26 18334577974881110322
221490 88 18409169918168494312
23379529 103 18339934727450357470
23559900 14 18410003309359564272
5283178 26 17918000481142533175
6138700 20 18268139873715291653
6287921 2 17680435742722811692
7097593 13 17910680087681350225

> <PUBCHEM_SHAPE_MULTIPOLES>
420.5
9.8
3.54
1.48
10.61
1.65
-0.41
-5
0.53
-0.88
0
-1.22
-0.95
1.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
861.273

> <PUBCHEM_SHAPE_VOLUME>
248.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$