52440879
1
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40
35
16
8
8
7
7
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
3
4
4
5
5
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7
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11
11
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13
14
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19
20
20
20
21
21
22
23
23
23
25
25
25
17
11
15
8
20
10
25
12
15
24
9
13
14
9
10
26
17
12
18
19
16
27
17
28
16
24
21
29
22
30
23
31
32
22
33
34
35
36
37
38
39
40
1
1
1
1
1
1
1
1
2
3
2
1
1
1
2
1
1
1
2
2
2
1
2
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
13
7
27
16
15
24
1
1
2
5
10
1
2
3
4
5
6
7
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10
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40
4.4425
-2.8723
2.2728
4.2001
-1.5701
-2.9366
1.1359
2.2268
1.1951
3.1992
-3.0284
-2.2562
0.0493
2.1083
-1.8199
-1.2948
3.1399
-3.7798
-2.2374
1.154
-3.7437
-2.9831
1.6218
-2.1892
3.9659
0.4567
0.3708
2.0586
-4.3757
-1.6462
0.4151
0.6853
-4.318
-2.9669
2.0932
2.3744
0.7845
4.8707
3.1401
3.7456
-1.3283
-0.4879
1.338
0.9891
-0.4436
-4.4777
-1.7848
0.2563
-0.6713
0.0704
0.9198
0.7588
-2.7627
-1.9707
-1.1713
-2.4579
-1.0431
2.0828
1.8002
2.2222
3.0981
2.9608
3.62
-3.5993
2.082
-0.5325
-3.7877
-2.8402
2.197
1.7036
1.8848
2.2332
4.0066
3.7612
3.6355
3.9651
4.3235
2.6951
2.7005
1.7329
-2.2386
1.179
1.7569
-0.1788
-1.0469
0.5733
0.2364
0.9298
1.0744
-0.0528
0.1957
-0.9588
0.3914
-0.7462
0.0166
0.2732
-0.8909
0.429
-1.9118
1.7296
-0.53
-1.6859
2.0746
0.4442
-1.0634
1.8606
0.5664
-1.3987
1.3294
-2.818
2.4646
0.7375
-0.3687
-2.4205
3.0628
1.3585
2.0724
-1.0957
-0.6998
-2.0767
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2011.04.04
03202F2F00000002
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
81.5512
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
40.674
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10165383 225 18119268185035900447
10498660 4 18114176441192716399
12156800 1 16260182215048888625
12403259 226 18197220467280275418
128993 33 18187921742466232585
14251757 17 18339377262101127524
14341114 328 15575582170365424028
14713325 29 17828220005891284740
151778 21 17973167231694528813
15210252 30 18192716631514339972
15840311 113 17914633872231117339
17138139 8 13434878832927806156
21864079 5 18260545593629846988
22907989 373 18117828009529234591
23536364 44 17622175563940968532
23557571 272 18046344398994768855
238 59 17984104215537339573
25019877 29 15687321496138319324
3187 122 17830154059407477075
3524813 1 18263087625789792533
392239 28 13914050819118401108
484985 159 13250880157929840084
508706 21 18410008853550095470
5252454 2 18262239889613955135
57527573 199 17912328032431453992
6287921 2 17836942460955183505
6442390 28 18263369097099659931
7226269 152 18270109090672269474
7399639 24 17696184082322163018
7808743 9 18261396671633222788
81228 2 18189052169727944179
9862522 239 17050456335384625312
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
502.58
7.94
4.94
1.9
2.59
2.22
0.18
-3.6
3.6
-3.22
-1.38
0.79
-1.46
2.56
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1059.141
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
288.7
Conformer
RMSD
7
2011.04.04
0.8
Diverse Conformer
ID List
6
2012.02.08
2
41
43
27
39
24
38
42
35
3
8
25
22
23
29
30
28
34
19
9
15
37
21
32
20
40
7
16
14
12
18
26
4
1
33
17
36
6
5
11
10
31
13
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
31
1 -0.11
10 0.08
11 0.04
12 0.23
13 -0.18
14 -0.15
15 0.33
16 0.11
17 0.11
18 -0.15
19 -0.15
2 -0.08
20 0.28
21 -0.15
22 -0.15
24 0.49
25 0.28
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
33 0.15
34 0.15
4 -0.36
5 -0.57
6 -0.56
7 0.03
8 0.08
9 -0.15
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
5
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
8
1 1 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
5 2 5 11 12 15 rings
6 11 12 18 19 21 22 rings
6 7 8 9 10 14 17 rings
25
0
0
0
1
1
0
0
1
1