51478161
  -OEChem-04232405363D

 50 53  0     1  0  0  0  0  0999 V2000
   -9.4864    1.3692    0.2338 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5998   -3.1031   -0.0285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6608    1.6654   -0.3252 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5838   -2.3901   -0.3753 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9579    0.6588    1.1702 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5189   -0.1783   -0.8109 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6869   -1.3882    0.4507 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3109   -2.7958    0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5739   -1.3301   -0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2325   -3.8612    0.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1356   -3.7458   -0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347   -0.3132    0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7863   -2.1931   -0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2739   -0.7668   -0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9523    1.4754    0.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2857    0.9321   -0.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7813   -0.7301   -0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5699    2.6080    1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2928    1.5422   -1.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3663    0.6722   -0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5702    3.2023    0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9267    2.6804   -0.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8467    0.8408   -0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6647   -0.2731    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4117    2.1123   -0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0476   -0.1157    0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7947    2.2698   -0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6126    1.1558    0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2149   -1.2061    1.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8575   -3.0032   -0.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0428   -2.8532    1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1182   -0.3376   -0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9851   -1.4905   -1.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7933   -3.7418    1.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6836   -4.8588    0.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3513   -4.4821   -0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5378   -3.9593   -1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4776    0.7608    2.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7823   -0.1903    0.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0177   -0.3285   -1.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2551   -1.3530   -0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0301   -1.1271    0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2914    3.0112    2.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5770    1.1444   -2.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0792    4.0872    0.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7080    3.1645   -1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2700   -1.2801    0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7955    2.9951   -0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6713   -0.9935    0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2193    3.2673   -0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 13  2  0  0  0  0
  3 20  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 38  1  0  0  0  0
  6 12  2  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 21  1  0  0  0  0
 18 43  1  0  0  0  0
 19 22  1  0  0  0  0
 19 44  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 47  1  0  0  0  0
 25 27  2  0  0  0  0
 25 48  1  0  0  0  0
 26 28  2  0  0  0  0
 26 49  1  0  0  0  0
 27 28  1  0  0  0  0
 27 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51478161

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.11
11 0.3
12 0.01
13 0.57
14 0.06
15 -0.15
16 0.23
17 0.06
18 -0.15
19 -0.15
2 -0.57
20 0.42
21 -0.15
22 -0.15
23 0.09
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 0.11
3 -0.57
38 0.27
4 -0.66
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 0.03
50 0.15
6 -0.57
7 0.18
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 5 donor
3 5 6 12 cation
5 5 6 12 15 16 rings
6 15 16 18 19 21 22 rings
6 23 24 25 26 27 28 rings
6 4 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
03117E9100000001

> <PUBCHEM_MMFF94_ENERGY>
55.7605

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.778

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18187085061958091625
10165383 225 18407762539195448940
10411042 1 17762899858379646702
10673678 19 18413674599415512211
10904742 90 18410012161149471900
11273773 38 18336549421264114444
11374522 155 18261959656253162885
11761917 87 10447641457713072957
1200032 147 18261110786152081626
12539765 74 17702669835886070991
13540713 5 18267845307484012662
1361 2 18409168809502871360
1361 87 12463000108178999780
13944108 23 18198909102429039416
14114211 68 18412272726938608726
14142895 15 18413105066395142549
14168556 18 18337393859469077227
14216079 64 8718829782243025957
14251764 75 18410289246458570478
14257110 125 18410575097959489502
14294032 229 18198345250063286151
14344974 204 9293921634645578948
14394314 77 18412547613737018677
14461889 52 18040444299899948603
14537116 161 17131829846283403497
14565420 104 18261108565221959858
14617042 71 18342463604695805257
14664723 55 18338532918913498716
14849402 71 18192429680491243938
14931854 50 17703798024098203424
15152005 290 18338234985663716244
15183329 4 15482677878962189745
15198563 99 17552912236508110662
15475509 35 16226882217281204554
15510800 12 11242233153044742528
15890870 6 18410295843687138332
16126227 98 18339643450835855941
16992610 120 18188787158162635716
16992787 43 18343306955678216145
16993089 31 12750944599382618909
18393751 57 18113615677768363203
19301679 30 10809331235680130130
19302320 297 18187081802252792572
19304671 126 17703795859988794720
19438510 23 18260264187594250434
20058555 10 18338515240754079501
2026 5 8646496206872010497
20691028 202 18265614462973494084
21033648 29 18269265941268348696
21365058 113 17482563987988138542
21521721 280 18341336600823585931
21585482 111 18262799562576908685
21987483 16 18040436573665486859
23522609 53 17560248999449725777
23523787 8 15913332424803247732
23523788 1 13263217980016835296
23569914 152 17915204359983310724
23569943 247 9799697000406606429
23845131 108 18334296491562865770
24771293 8 18334857234477453789
270888 7 18411417345362249390
2748736 6 18410564111190793596
3246875 12 18409449215475434099
3411729 13 18335137570702469554
34797466 226 17917152685438638303
3627633 1 17547290463720386254
3918712 181 18342451586601922720
3986486 107 17560539338944172516
4073 2 18260834796086556339
4169191 19 18412544272426392745
444735 82 18336549305542415173
45377200 153 16056306354828801399
4760202 70 18271232882245964367
5109719 28 18410866481494583961
5219985 13 18411980304022124390
5372103 7 15553297385675662418
54583773 228 18341324571062892447
5758199 1 18412829092839261445
59682541 35 18261119595509820185
59682541 52 16702311135441286988
6327066 14 18411982498354481334
6438161 24 9799690381217956765
6697151 62 17322924786997950551
6712543 237 15285354033347295025
7288768 16 18040713714292266554
7808743 9 18265891535703210522
9849439 229 18408601496257841778

> <PUBCHEM_SHAPE_MULTIPOLES>
555.49
25.25
4.47
0.92
34.66
3.04
0.03
-28.24
0.51
-6.55
0.38
-1.34
-0.26
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
1185.645

> <PUBCHEM_SHAPE_VOLUME>
313.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$