4794449
1
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42
16
8
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1
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11
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19
20
20
20
21
21
21
22
22
23
23
24
24
24
25
25
26
10
18
13
14
15
17
12
16
17
12
13
27
15
17
21
14
19
30
11
13
14
12
15
20
28
29
19
22
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24
31
32
33
34
35
25
36
26
37
38
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40
26
41
42
1
1
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2
2
1
1
1
1
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1
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1
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2
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2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
10
1
11
13
14
3
1
2
5
10
1
2
3
4
5
6
7
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11
12
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42
1.4849
1.2487
0.7182
-0.4564
-4.8196
-3.0208
-0.9852
-2.6609
2.7282
0.6454
-0.7861
-1.6585
0.3938
1.3536
-1.26
-3.8768
-3.5994
3.1594
3.5937
-4.1879
-3.2257
4.0827
4.946
-5.0977
5.424
5.8564
-1.4295
-4.8209
-3.436
3.1641
-4.6619
-3.2561
-2.4551
-3.8508
-3.8612
3.7718
5.3009
-6.0571
-5.2942
-4.6349
6.1315
6.9015
0.0606
-2.2452
1.4361
2.732
1.0713
-0.3333
-1.6121
1.9373
0.7758
0.0425
0.4902
-0.4808
-1.4166
0.8373
1.8292
-1.4738
0.8976
-0.1864
0.2083
-2.3215
3.226
-0.7232
0.0802
-3.5005
-0.8681
-0.4632
-2.4893
-1.0895
-2.0754
1.1841
-1.7001
-2.6994
3.9665
3.5933
3.0847
-1.0291
0.3951
-3.1577
-4.0808
-4.1648
-1.2872
-0.567
-1.4037
0.8917
2.1587
-0.5812
-0.2353
0.2163
0.6338
-0.4359
1.3462
0.1947
0.0233
0.2887
0.6131
1.2845
-0.3617
0.5302
-0.1564
-0.8719
0.3952
-0.6976
-0.8209
-1.7795
0.7401
-0.3832
-1.4239
-0.165
0.8736
0.9367
1.333
2.1692
-1.4672
-1.135
-1.0474
-0.0007
-1.7009
-2.7762
1.7187
0.0169
-1.2901
0.3534
-2.1333
0.1112
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0049285100000003
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
62.0812
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
55.93
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10411042 1 18192150610933127803
10498660 4 18189332377335913564
11796584 16 18268431227201425854
121448 382 18334021561883367467
12166972 35 17386847386548599727
12236239 1 17022906718166253276
12293681 4 17560529404288781961
12390115 104 18124882253212327913
12403259 226 18270112543224497657
12403260 363 18259984898850591628
12553582 1 18188492497140290987
12623949 98 17486502778019921287
13140716 1 18263086668819694361
13583140 156 17988920054965742950
13782708 43 18059575835971377390
14294032 229 17969216738726379285
14790565 3 17691692177759721537
16087824 20 18335698301471264333
16752209 62 18186521020713828914
17349148 13 17749112205229466494
20775438 99 17186708962886687335
21033650 10 18118430387503920558
21065201 7 18411695470137966250
21267235 1 18335987571212184731
22393880 68 18412820270274932415
23175994 123 17704354351206863808
23366157 5 17244140423617526906
23402539 116 18334294275205961038
23557571 272 18341897385110909959
23559900 14 18413105061156397124
3286 77 17631457919774425947
474 4 16298682598554036388
59755656 215 18409162221429234063
7495541 125 17917150606189026938
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
495.52
11.24
2.9
1.38
4.74
0.06
0.07
-5.16
-2.79
-5.61
-0.52
1.33
0.12
0.88
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1080.473
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
270.7
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2010.05.05
3
8
2
5
1
7
6
4
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
30
1 -0.33
10 0.49
11 -0.12
12 0.22
13 0.57
14 0.57
15 0.62
16 0.3
17 0.69
18 0.1
19 0.12
2 -0.57
21 0.3
22 -0.15
23 -0.15
25 -0.15
26 -0.15
27 0.37
3 -0.57
30 0.37
36 0.15
37 0.15
4 -0.57
41 0.15
42 0.15
5 -0.57
6 -0.47
7 -0.54
8 -0.42
9 -0.55
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
2.6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
11
1 2 acceptor
1 24 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 donor
1 9 donor
5 7 10 11 12 13 rings
6 1 9 10 14 18 19 rings
6 18 19 22 23 25 26 rings
6 6 8 11 12 15 17 rings
26
1
0
1
0
0
0
0
1
8