64962659
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36
17
8
8
7
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6
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6
1
1
1
1
1
1
1
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1
1
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1
1
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1
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9
10
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9
13
6
10
23
7
9
20
11
12
21
10
14
22
27
28
29
24
25
26
15
16
30
31
32
17
18
33
19
34
19
35
36
1
2
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1
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1
1
1
2
1
1
6
5
7
9
20
3
1
8
4
10
14
22
3
1
2
5
10
1
2
3
4
5
6
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-1.0174
0.355
1.7657
-0.2583
2.2827
2.1222
3.0421
0.1934
0.6583
1.4627
2.6854
4.5055
-1.6655
0.3827
-2.1152
-2.5803
-3.4796
-3.9448
-4.3946
2.3711
2.9194
-0.56
3.1551
4.7687
4.7462
5.1603
2.7241
3.397
1.6959
-0.5715
0.9056
0.9662
-2.2674
-3.8466
-4.657
-5.4569
1.9675
1.5549
-2.6012
-0.4088
-0.6513
0.125
1.3398
-1.7833
0.5371
-1.7174
2.2732
0.909
-0.0949
-2.6421
0.9682
-0.8802
1.246
-0.6024
0.4607
-0.5194
1.897
-2.2522
-0.6026
0.5001
0.1615
1.7714
1.7716
3.1063
2.7208
-2.9225
-3.5724
-2.1367
-1.6985
2.0711
-1.2102
0.6777
-1.5498
1.3586
-1.7017
0.2259
-0.6065
0.6048
0.5892
-0.0691
0.7333
-0.9019
-0.5672
0.4955
0.1168
1.1775
-0.6662
0.8182
-0.7478
0.7368
-0.0463
1.4547
1.527
-0.7163
-1.122
-0.4847
1.2589
0.6649
-1.5396
-0.6077
-0.4502
1.6286
0.9288
1.9518
1.4546
-1.3531
1.2873
-0.1086
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
03DF406300000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
80.0962
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
30.446
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10608611 8 18262513693990324981
107287 299 18343016688164263707
10871710 139 16603519237864633292
10922049 32 18335136522751106674
10980938 120 18131068225450604995
11031198 65 18202843262064110045
11132069 177 18339920527602330440
11578080 2 15504881275139895686
12236239 1 16200434667438307361
12592029 89 18333445431139499754
13380535 76 18341333396028870490
13583140 156 17096345371632889600
14787075 74 18197217160286754707
15219456 202 18410012109251064203
15309172 13 18201156662719152145
15375358 24 18113892754750998477
15502722 9 18201159866691070918
16945 1 17917992801777911921
1813 80 16269413482911096550
18186145 218 18340218413659596050
20344682 1 18335979865170242245
20645477 70 18200585892073416215
21524375 3 18340199812388566578
22802520 49 18192150391388402181
23114952 82 18339652113747748324
23227448 37 17901107735281916684
23402539 116 18188197814268336519
23419403 2 17551005533179407182
23557571 272 18113623365422031197
23559900 14 18115022983330949046
238 59 18052218939524636877
25 1 18273213114301060584
2748010 2 18261686912743672863
3323516 105 18271537432720868455
5262128 65 17771638840461233511
58051976 378 18408599258189503421
7364860 26 18271806753109111718
77492 1 16200429135626015915
81228 2 17330808714463959042
81539 233 18411696590918838446
8272917 22 17774449282934849877
84936 31 18060140894768922702
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
371.18
6.83
2.62
1.29
1.78
0.88
-0.28
-2.63
0.81
-1.14
-0.63
-0.29
0.21
1.2
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
771.302
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
211.6
Conformer
RMSD
7
2012.05.21
0.6
Diverse Conformer
ID List
6
2012.05.21
1
33
8
18
24
12
28
16
30
22
25
34
13
9
26
27
17
15
7
23
29
2
11
4
10
32
3
5
20
21
6
31
19
14
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
20
1 -0.18
10 0.57
13 0.12
15 0.18
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
23 0.37
3 -0.57
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.48
5 -0.73
6 0.36
8 0.36
9 0.57
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
2.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
6
1 2 acceptor
1 3 acceptor
1 5 donor
3 7 11 12 hydrophobe
6 13 15 16 17 18 19 rings
6 4 5 6 8 9 10 rings
19
2
0
2
0
0
0
0
1
6