282018
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7
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12
9
18
2
1
8
7
11
13
19
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37
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9
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11
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60
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4
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10
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-1.5889
3.3277
-5.728
-6.488
5.4493
7.5291
-0.2022
0.7027
-1.6164
-2.2985
2.091
0.6347
0.1522
2.1057
-3.0415
-1.265
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0.7842
3.314
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3.2341
4.6027
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4.7898
6.0614
6.3152
5.186
6.5021
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2.0947
0.408
0.462
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3.9265
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6.0145
6.9322
5.0064
4.2478
5.4601
6.841
7.2816
5.5813
7.4078
1.4683
2.8559
-1.6733
-1.0094
1.6997
-2.8833
1.05
1.4212
1.6749
1.2893
0.9448
1.654
0.7257
1.3907
-0.1058
1.2156
1.4981
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2.9511
1.4327
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2.4448
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3.3787
3.5503
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3.4161
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0.0027
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1.7522
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0.193
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0.0276
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1.2617
1.6669
1.775
-1.9023
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00044DA200000008
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
150.5028
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
81.33
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10 15 13110960946374726738
10074138 170 16914266049006265384
10319926 262 16415213217400527324
117089 54 18339653231094321158
12422481 6 16343435998716776172
12633257 1 16700917053544623217
12655364 131 15912491173822428535
13383661 66 17751657660679347627
13533116 47 18271806856763034656
1361 4 18338516456018704182
13690498 29 17749676190364639988
13782708 43 18408322173022823238
13911987 19 13623534545391692825
14347332 77 18413108342352843960
14910302 57 18334008410825330376
14951699 99 10879990294114849890
15064981 194 13984661473930914719
15082195 135 17386863862454454724
15163728 17 11963387431828318776
15361156 5 17969235460066510740
15475509 35 17988074608076078466
15484559 13 12843624903465902840
15510800 12 18260547831761742202
1813 80 17987809651649634921
18393751 57 9511469948458866977
19319366 153 17699001005543876168
19841028 212 18200864188690711495
19958102 18 18186517705162951106
20567600 247 18413385424184886518
20691028 202 8358263652348628694
21033650 10 16153704285186478813
21682296 61 18413109433533331470
21792965 11 17604994697756194498
22393880 68 16733812237892308537
23559900 14 18189325935148492665
23569914 152 17610585697535154967
23569914 2 10158005673056079730
23569943 247 18272366473896784875
25122255 55 18334581239346262330
2838139 119 8285937764640992018
32027 91 18339358668708077435
3862424 121 17388005137648495146
3886686 26 16766222232954199670
392239 28 17489873747294301367
4258327 124 7997969051483487939
474113 269 17703780419501809615
484985 159 17774996874327924535
508706 21 17603591790064779450
5104073 3 16630522951463501080
513202 73 18412261723116410685
57527293 21 17846228786204177529
6034566 193 11097859583588149665
6608658 132 15068896413334097366
7970288 3 18193842767485927115
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
705.65
16.21
3.7
2.27
16.24
1.85
0.2
17.87
2.01
3.25
0.12
-2.41
-0.16
0.75
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1491.433
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
393.4
Conformer
RMSD
7
2009.12.11
1
Diverse Conformer
ID List
6
2012.02.08
8
12
10
9
7
6
11
5
4
3
2
1
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
25
1 -0.57
10 0.06
13 0.06
15 0.14
16 0.45
17 0.14
2 -0.68
20 0.34
21 -0.28
24 -0.29
25 0.14
26 0.28
27 0.28
29 0.45
3 -0.68
32 0.06
34 0.28
4 -0.68
5 -0.57
59 0.15
6 -0.68
71 0.4
74 0.4
75 0.4
84 0.4
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
6.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
16
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 6 donor
3 25 30 31 hydrophobe
3 34 35 36 hydrophobe
5 7 8 11 12 14 rings
6 15 21 23 25 26 27 rings
6 7 8 9 10 13 16 rings
6 9 10 15 17 21 24 rings
36
9
9
0
0
0
0
0
1
4