149351
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1
1
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38
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17
53
24
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58
1
1
2
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
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1
1
1
1
6
7
10
11
26
1
1
7
6
13
8
27
2
1
8
1
7
9
28
1
1
17
3
18
15
42
2
1
13
7
35
15
17
39
3
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
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17
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49
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51
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57
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59
5.3811
2.2985
3.1346
-5.1633
-4.8341
1.9025
2.9679
4.2148
4.2154
0.8055
2.7472
-0.4109
2.553
-1.4966
2.4626
-2.7435
2.0465
0.8348
-3.4623
-0.3882
-4.0096
-1.5739
-2.8199
-4.7003
-3.9618
1.4875
3.1831
4.1716
4.743
4.6414
0.4809
1.182
-0.8027
-0.1299
2.3117
-1.0862
-1.7776
6.1477
2.7076
-3.4501
-2.4595
1.8248
0.5789
1.1112
-4.2971
-2.8002
-0.6974
-0.132
-1.2725
-1.8221
-4.7305
-3.1937
3.8901
-3.139
-2.5846
-4.2407
-3.6832
-4.8425
-5.6097
0.3685
3.8782
-4.2357
-0.3904
1.6516
1.5209
0.4207
1.0446
2.4903
1.4158
2.7675
2.264
-0.8569
2.1834
-2.031
3.0099
-3.3132
-3.97
2.6424
-3.0511
1.2156
-3.6749
-2.7886
0.8871
-3.4486
1.5389
0.2308
1.0038
2.6037
3.1634
0.3731
1.7284
1.9013
3.3122
-0.8145
2.5465
1.1373
0.8435
-2.0817
2.9212
4.0686
-3.1574
-4.8914
-4.2925
3.3421
2.8016
-2.7879
-2.1136
-3.8939
-4.6361
1.086
0.4965
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0.3014
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0.9228
0.0463
0.5474
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1.6224
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1.2932
-0.6801
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0.0672
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0.8106
0.8232
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1.5815
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1.0621
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0.802
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1.0225
1.905
-0.4093
0.4043
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2.5731
1.7902
-0.563
1.043
2.1278
1.2423
-1.7425
-0.5436
1.0083
-0.1462
-0.8667
-0.9519
0.5733
1.8427
0.3432
0.7959
0.1053
-1.0684
-0.2046
1.2912
1.1197
2.6228
1.5787
-2.1755
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0002476700000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
21.1285
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
66.031
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10688039 33 17683249423227749171
1100329 8 18050016493291230970
13402501 40 18194688305144690267
14251757 17 18335138696326480803
14931854 50 18341604898402542581
15250474 111 18129653085503960325
17138139 8 17916565635774963605
20028762 73 18129657501157206054
20764821 26 18196086866523002959
21054139 6 18273209777581372892
21304303 94 18337378362941820833
21857420 4 15590701306215157085
373842 8 18410569548967927090
3882209 13 15662796223524317683
4283 87 17836644120042873363
463206 1 17834403323877300289
50150288 127 16986625021078363729
6433294 58 18411143506542128507
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
485.14
10.24
6.85
1.34
4.03
5.81
-0.23
-3.78
-3.49
0.38
1.33
2.17
-0.35
2.04
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
945.15
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
292.9
Conformer
RMSD
7
2009.12.11
1.4
Diverse Conformer
ID List
6
2012.02.08
1
7
37
58
55
68
15
25
34
45
62
52
3
24
46
33
42
27
54
35
13
16
14
70
30
71
44
69
38
51
18
48
20
50
43
41
63
2
59
36
9
10
61
40
56
26
64
67
17
65
32
28
49
60
8
53
5
39
66
72
6
23
19
22
47
21
12
31
57
4
11
29
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
20
1 -0.68
11 0.45
13 -0.29
15 -0.29
17 0.42
2 -0.57
21 0.06
24 0.66
3 -0.68
35 0.15
38 0.4
39 0.15
4 -0.65
5 -0.57
53 0.4
59 0.5
6 0.06
7 0.14
8 0.28
9 0.06
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
13.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
13
1 1 acceptor
1 1 donor
1 2 acceptor
1 25 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
3 10 12 14 hydrophobe
3 16 19 21 hydrophobe
3 4 5 24 anion
4 18 20 22 23 hydrophobe
5 6 7 8 9 11 rings
25
4
4
0
1
0
1
0
1
3