11488813
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37
1
1
9
1
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38
2
1
17
2
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48
2
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3
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52
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45
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10
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3.4085
-1.4047
-2.885
3.4603
-0.3423
-4.1636
-3.8883
4.7309
3.3558
5.7152
4.2722
5.6653
4.6793
1.9292
1.05
-0.3165
-1.4452
6.7539
4.2446
-2.8069
1.323
3.1399
2.7354
-0.8292
1.3705
-4.4756
0.4844
-0.8771
-0.2184
-0.2446
-5.5595
0.4171
-6.2409
-7.3031
-7.9915
-7.743
5.038
3.7064
6.7256
5.4323
3.9161
4.2613
5.6713
4.0002
1.5981
-0.2811
-0.5114
-1.3536
7.7421
6.6802
4.8819
-2.9438
1.4281
0.4967
2.2249
2.4954
-4.204
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1.5131
0.9171
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0.2842
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1.4138
0.0224
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-8.7843
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4.3816
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0.853
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2.0597
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2.7585
3.9322
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4.5303
-1.3439
4.3902
0.9456
3.2827
2.0433
-0.7512
5.6062
0.3149
0.9337
2.0004
2.6702
-1.2446
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0.3664
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1.0582
0.7068
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2.3634
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-3.7649
-3.5628
2.4712
-2.7266
-4.5098
5.5834
4.0629
0.9255
3.2914
2.015
-1.2004
5.8641
6.4608
5.4526
0.734
0.5057
2.401
3.62
2.9107
2.0566
0.4444
-0.4408
0.1877
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1.4112
-1.3813
0.3368
0.9159
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1.72
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0.4007
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1.618
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2.1403
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1.206
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0.108
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1.1913
2.0851
1.8918
2.0484
1.2568
1.1595
0.9683
1.5783
-1.4587
-1.7352
0.8676
1.5128
-1.7741
-0.8427
-2.2718
-0.8651
1.8358
1.062
-0.9046
-1.024
-1.7048
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00AF4E2D00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
61.0663
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
45.718
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10006869 2 18193550074086443479
10653451 467 18339359656999033029
10864689 126 18338237063647496974
11513181 2 16974779209624290660
12107183 9 18264479749667088305
12788726 201 18115869607500861602
12925494 130 18338794619875855555
14020679 6 17968096473420808259
14117953 113 18341615884691599334
14394314 77 18265621992272196709
14415360 78 18262221271822472519
14725015 67 18337664218932892842
14790565 3 18194679491555086403
14849402 71 18410017611995616555
15439362 3 18267307723290397680
15840311 113 18060702780319475513
16067689 134 18411429422874362525
16087824 20 18193563273032257349
16112460 7 18341624736714434473
20642791 35 18411980247786791651
21792965 270 18337125548666842929
23559900 14 18271805782842362746
24771293 8 18199734990232381480
3493558 16 18130516304867698953
394071 54 18272656706115665451
4144715 1 18190183584467357379
44426701 206 17560512919819353917
5265222 85 17111858617830004188
9961470 85 18341609378096110505
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
700.67
16.92
7.73
1.26
26.02
6.96
-0.08
0.54
0.5
-2.75
1.12
-0.97
0.27
1.96
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1421.564
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
402.5
Conformer
RMSD
7
2009.12.11
1
Diverse Conformer
ID List
6
2010.05.05
1
7
8
6
3
5
9
4
2
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
50
1 -0.56
10 0.14
11 0.14
12 -0.28
13 0.14
14 -0.29
15 -0.28
16 0.14
17 0.28
18 -0.3
19 -0.29
2 -0.43
20 0.58
21 0.14
22 -0.14
23 0.49
24 0.71
25 0.2
26 0.62
27 -0.28
28 -0.14
29 -0.15
3 -0.68
30 -0.15
31 -0.14
32 0.14
33 -0.15
34 -0.15
35 -0.29
36 0.14
4 -0.57
45 0.15
49 0.15
5 -0.57
50 0.15
51 0.15
56 0.15
57 0.37
58 0.4
6 -0.57
61 0.15
62 0.15
63 0.15
64 0.15
68 0.15
69 0.15
7 -0.73
70 0.15
8 0.28
9 0.42
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
6.6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
9
1 1 acceptor
1 3 acceptor
1 3 donor
1 36 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
6 1 8 9 10 11 12 rings
36
4
4
0
6
6
0
0
1
26