4455971
  -OEChem-05251301533D

 52 54  0     0  0  0  0  0  0999 V2000
    2.4086   -6.8797    0.0374 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.0238   -0.8849    0.4790 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2789    3.8495    1.7656 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    5.3236   -0.0312 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1905   -0.7690   -1.8431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4239   -3.1480   -0.1824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1354    1.8950   -0.7439 O   0  5  0  0  0  0  0  0  0  0  0  0
   -6.8396    3.1816    0.4746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7836   -1.5396    0.1046 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7922   -2.4622    0.1121 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0629    2.1031   -0.1267 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.3393    1.2311   -0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685   -2.2352    0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8812    3.2407    0.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7276    1.8661    0.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6005   -2.8030    0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6465    3.9804   -0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1045    1.9710   -1.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2582    3.3457   -1.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1759   -0.2321   -0.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9992   -3.0518    0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.1873    0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1246   -0.9109   -0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8618   -4.4361    0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5938   -5.0038    0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3935   -1.9583    0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3245   -1.1193   -0.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8984    0.2963    0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0715    1.0867   -0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2978   -0.1206   -0.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8717    1.2951    0.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1089   -1.9516   -0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5144    3.0218    2.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6015    6.0056   -0.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1284    1.2554    1.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5894    1.4895   -2.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8667    3.8556   -2.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9902   -2.6166    0.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4812   -4.6444    0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7530   -5.0581    0.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5414   -0.8671    0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5178   -2.0513   -1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9907    0.4879    1.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2200   -0.3174   -1.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6641    2.2206    1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.5642    0.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6551    2.5766    2.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1396    2.2723    3.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1123    3.6697    3.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6187    7.0628   -0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1574    5.9535   -1.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6394    5.6559   -0.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 13  1  0  0  0  0
  2 20  1  0  0  0  0
  3 14  1  0  0  0  0
  3 33  1  0  0  0  0
  4 17  1  0  0  0  0
  4 34  1  0  0  0  0
  5 20  2  0  0  0  0
  6 32  2  0  0  0  0
  7 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
  9 46  1  0  0  0  0
 10 26  2  0  0  0  0
 11 29  1  0  0  0  0
 12 15  2  0  0  0  0
 12 18  1  0  0  0  0
 12 20  1  0  0  0  0
 13 16  2  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 35  1  0  0  0  0
 16 22  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 21 24  2  0  0  0  0
 21 38  1  0  0  0  0
 22 25  2  0  0  0  0
 22 39  1  0  0  0  0
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
 23 32  1  0  0  0  0
 24 25  1  0  0  0  0
 24 40  1  0  0  0  0
 26 41  1  0  0  0  0
 27 30  1  0  0  0  0
 27 42  1  0  0  0  0
 28 31  2  0  0  0  0
 28 43  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 44  1  0  0  0  0
 31 45  1  0  0  0  0
 33 47  1  0  0  0  0
 33 48  1  0  0  0  0
 33 49  1  0  0  0  0
 34 50  1  0  0  0  0
 34 51  1  0  0  0  0
 34 52  1  0  0  0  0
M  CHG  2   7  -1  11   1
M  END
> <PUBCHEM_COMPOUND_CID>
4455971

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 -0.11
10 -0.51
11 0.91
12 0.09
13 0.08
14 0.08
15 -0.15
16 0.09
17 0.08
18 -0.15
19 -0.15
2 -0.23
20 0.63
21 -0.15
22 -0.15
23 0.09
24 -0.15
25 0.11
26 0.3
27 -0.15
28 -0.15
29 0.13
3 -0.36
30 -0.15
31 -0.15
32 0.54
33 0.28
34 0.28
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.36
40 0.15
41 0.06
42 0.15
43 0.15
44 0.15
45 0.15
46 0.37
5 -0.57
6 -0.57
7 -0.52
8 -0.52
9 -0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 hydrophobe
1 10 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 7 anion
1 8 acceptor
1 9 donor
6 12 14 15 17 18 19 rings
6 13 16 21 22 24 25 rings
6 23 27 28 29 30 31 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0043FE2300000001

> <PUBCHEM_MMFF94_ENERGY>
127.4099

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.067

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 18409450284316038696
10937287 8 18193558002611597422
11059845 2 17835212908729709960
11331351 85 17839453397790491462
11386260 185 18195240023584566199
13835254 42 17688868640911481370
13878862 14 18189035539677306439
13944108 23 18335425617137217052
14068700 686 18191876840922563747
15082195 135 18341030983683067775
15198563 99 17908162992771698974
15320295 198 18045503015834977837
15326921 28 17619058873868266560
15400415 2 18193839464587920325
155225 5 17617381022907362444
15980000 95 18120939396109519230
16990350 14 18337388365636219264
17899979 129 18409174332825097380
19053607 189 18266165309471874113
21033650 10 16888934826459442500
21133410 127 18040428919021481021
21133410 230 18051956041284366778
22122407 14 18338809897211463273
23559900 14 18340196406638510219
3103668 31 17183911268091146310
376196 1 18188490297516207554
4760202 170 17903623092064807709
508706 21 17118043366683031640
58902169 19 17985529076092637343
5951187 136 18343032081100427478
7808743 9 17543631289491554512
9849439 229 18121774199705668304

> <PUBCHEM_SHAPE_MULTIPOLES>
649.62
16.26
10.34
1.27
42.8
3.56
0.39
-14.48
-3.66
-19.89
0.42
-1.06
-1.46
-1.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
1390.267

> <PUBCHEM_SHAPE_VOLUME>
368.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$