65325988
  -OEChem-04192402083D

 41 41  0     0  0  0  0  0  0999 V2000
   -1.6521   -3.0176    0.2526 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0788   -0.1619   -0.3737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0929    1.9486    0.0062 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9096    0.2019    0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8235    0.0631   -0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3277    0.2508   -0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300    0.0429    0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4079    0.4634    0.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3439   -0.1367   -1.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7883    0.5766    0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9821   -0.3088   -1.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2874   -0.3285   -0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0890    0.8118   -0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7073   -1.4448    0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3105    0.8360    0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9288   -1.4208    0.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7304   -0.2804    0.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3292    1.9043    0.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8380   -0.6367    1.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7279    1.1164    1.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9882   -0.8605   -1.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8964    0.8967   -1.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5285   -0.6813   -0.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833    1.0628   -0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3569   -0.7669    0.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2493    0.9714    0.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1963    1.3770    1.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3981   -0.3707    1.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4960   -1.0779   -1.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3753    0.6926   -1.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0424   -0.3327   -0.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5466    0.7252    1.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8373    1.4250   -0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9573    0.5307   -2.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8573   -1.2209   -1.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7717    1.6892   -1.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2717   -2.2817    1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6665   -0.3296    1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8215    2.8712    0.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1697    1.7878    1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9997    1.1392    0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 15  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65325988

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
93
12
71
96
150
21
141
143
137
24
122
81
59
25
113
76
95
48
9
64
127
41
55
73
28
152
72
157
27
10
132
124
45
147
115
3
2
125
94
131
90
104
33
36
140
155
26
39
84
102
40
114
23
98
130
80
78
138
99
32
87
20
22
135
117
153
107
63
18
66
118
126
17
8
158
44
42
136
119
75
29
69
4
108
6
34
16
139
156
144
43
60
79
116
52
15
19
142
30
105
145
148
5
46
74
54
51
49
149
88
62
97
58
83
53
14
92
65
111
100
109
37
85
67
106
47
56
77
7
129
35
91
38
61
103
50
151
82
11
31
133
159
112
120
101
89
13
121
123
68
57
134
70
110
154
146
86
128

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.11
11 0.42
12 -0.14
13 -0.15
14 0.11
15 0.08
16 -0.15
17 -0.15
18 0.28
2 -0.56
3 -0.36
36 0.15
37 0.15
38 0.15
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
03E4CBA400000001

> <PUBCHEM_MMFF94_ENERGY>
36.7835

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 17603586344631595986
11315181 36 18113615732969578167
12091667 2 18201997755076396422
125118 31 18201717384650781184
12616971 3 16805324427076507854
13668630 136 12324236149423328968
13673619 4 11819282152257839023
1420 363 14057001612043847444
14251718 22 9079116661674145524
14251764 18 18187082866929207218
14350574 20 12324244966421300078
14729087 3 17917709089508634688
14933364 13 18410292536973465184
15348495 7 18269832181271804458
15461852 350 17704067434295281053
15716309 27 16515401868169734532
17093844 174 18410569608706422704
17780758 139 18040433308587689189
18643901 69 8286195055374348857
20281389 69 17704351083084475656
20300324 65 10735884962735698031
20621476 66 18409451393023515226
20771845 65 11531068265377328295
21150785 3 10879990268640107088
21267235 1 10087630512591783941
21403212 168 17603585193501232849
220451 1 17821722846038905738
22288116 15 13110670683752848148
23035841 295 17095240328862657378
23198884 109 13110965331578339044
23522609 53 17241915179887125252
23559900 14 18195271947712623767
300161 21 16917065560450613078
351380 3 16515678966580064802
5104073 3 17822865302021573760
5364581 5 18123464149457946752
58260988 114 15792309218778877755
636775 72 18202002088704738625
7226269 152 18201720639164671176

> <PUBCHEM_SHAPE_MULTIPOLES>
364.64
20.94
1.99
1.01
46.1
1.2
0.09
-10.33
-7.13
-4.3
-0.38
-0.05
0.01
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
703.694

> <PUBCHEM_SHAPE_VOLUME>
226

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$