4469898
  -OEChem-05211313373D

 34 35  0     0  0  0  0  0  0999 V2000
   -4.7456    2.5862    0.7467 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.3192    2.2302   -1.6057 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1588    0.2623    0.5204 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1233   -1.4235   -1.0897 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3070    0.1315    0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7966    0.0750    0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6169    0.9942   -0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6036   -0.6792    1.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5545    0.2346    0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2235    1.0462   -0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2103   -0.6272    1.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9164   -0.5566   -0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3081   -0.9655   -0.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6916   -0.3948    0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5185    0.6563    0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7019   -1.6886   -0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9061    0.7373    0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0895   -1.6077   -0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4698   -0.6424   -0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1824   -0.3682    0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2024    1.0600    0.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1913   -0.1509    1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1703    1.6228   -1.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1292   -1.3568    1.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6639   -1.2583    2.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9563   -1.9693   -0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4026   -0.9785   -0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9671   -0.7426   -1.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9121    1.5455    0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2484   -2.6420   -0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6837   -2.5012   -0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4934   -0.0927    1.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6155    0.3273   -0.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6222   -1.3509   -0.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  1  0  0  0  0
  3 19  1  0  0  0  0
  4 19  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  2  0  0  0  0
  8 24  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 19  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 18 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4469898

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
117
121
115
16
68
132
164
157
83
183
112
28
119
29
175
150
59
176
67
167
31
108
87
143
120
52
109
26
173
139
17
81
181
159
89
9
97
169
35
163
148
99
185
123
80
86
131
100
20
174
18
118
8
73
153
171
142
85
12
98
47
128
34
58
136
2
138
69
88
103
30
137
162
151
101
11
140
44
72
49
144
10
116
57
147
106
55
184
71
21
149
105
6
178
60
168
27
110
62
5
122
155
7
124
76
75
56
102
160
4
133
146
65
135
61
43
104
42
74
40
156
66
77
36
170
19
93
3
126
79
48
94
38
165
134
152
22
90
64
63
158
84
96
179
92
180
161
51
24
154
182
127
172
25
78
23
130
50
54
129
45
41
113
39
91
125
166
95
82
53
177
141
114
70
107
15
14
111
13
32
37
46
145
33

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.08
10 0.11
11 -0.15
12 0.09
14 -0.14
15 -0.15
16 -0.15
17 0.08
18 -0.15
19 0.63
2 -0.11
20 0.14
23 0.15
24 0.15
25 0.15
29 0.15
3 -0.23
30 0.15
31 0.15
4 -0.57
5 -0.14
6 0.14
7 -0.15
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 hydrophobe
1 13 hydrophobe
1 2 hydrophobe
1 4 acceptor
6 12 14 15 16 17 18 rings
6 5 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
0044348A00000001

> <PUBCHEM_MMFF94_ENERGY>
61.1252

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18040996250061861440
10366900 7 16153703241261758881
11315181 36 18334858337719455113
11552529 35 17605851424083650611
11796584 16 17775288240588444334
12107183 9 17831572081420044523
12166972 35 18342177790683585857
12236239 1 18408604760264136352
12390115 104 17845666841932194225
12403259 415 17561072610013545993
13167823 11 18335980951712611115
13583140 156 16630517457825821750
13590594 115 17967254174204478196
14294032 229 18129942270722725993
14341114 176 18187088398841588937
14573314 32 17846502500190165132
14739800 52 18055352702394176336
15042514 8 18199184186943027447
15183329 4 18410295787799413278
15475509 8 18263380105195441372
15788980 27 18341614836397773466
1601671 61 18410573951266706868
17844677 252 18272655674769854080
1813 80 17458349593969963062
18681886 176 18340763844805401104
19489759 90 17989486325387533659
20567600 75 17417816106533732532
20612939 158 17603590772115527484
21033648 29 17417513766146955824
21065198 48 18261668182401708579
21267235 1 18334019401488385059
21279426 13 17845100558287410142
21315764 268 18201713002839932529
21641784 216 16298391198166323246
22950370 63 18113896036005863786
23402539 116 13326853331500897667
23522609 53 17896343349625159972
23536379 177 18343021086595883850
23557571 272 17917436414909331369
23559900 14 18271236243923533553
23569943 247 17606109585978294714
23622692 88 18259702311329794695
26918003 58 14333410081411488047
29717793 49 18413107281849265558
3004659 81 18343305847665960326
345986 75 17823397354312726952
34797466 226 17632305631062031452
3545911 37 18273215287792012451
4072396 5 14405188348752613726
4214541 1 18412824681496411425
474 4 17460879745955592380
5104073 3 18261953041575518864
5385378 56 17774174400839115583
542803 24 18411698802779282872
54446538 1 18410011048299586433
559249 180 18341612577202901138
59755656 215 18130510742885394638
59755656 520 15913605077980474215
6328613 192 18408328804468607308
9971528 1 18188205507188279804

> <PUBCHEM_SHAPE_MULTIPOLES>
417.73
14.31
2.08
1.14
3.21
1.07
-0.04
-0.43
1.52
-2.3
-0.39
0.64
0.26
-1.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
854.87

> <PUBCHEM_SHAPE_VOLUME>
248.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$