3948286
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29
51
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32
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32
9
14
9
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11
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19
34
29
35
36
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38
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54
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8
9
12
11
10
34
3
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
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15
16
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54
5.9906
-2.8137
2.1364
2.9759
-9.5569
-9.8946
5.6771
3.6381
5.0362
1.315
2.783
2.9927
7.4058
7.0374
-1.4549
-3.504
-4.979
0.595
0.6738
-0.7978
-0.7191
8.7455
8.0476
-5.7309
-5.5806
9.7255
9.3833
-7.7123
2.7307
-7.102
-6.9517
-9.1422
-10.9499
3.1752
3.6593
2.0528
-3.2015
-3.3059
1.0958
1.2355
-1.303
-1.2255
9.0201
7.7915
-5.2654
-4.997
10.7686
10.1592
-7.6761
-7.3835
1.9391
-11.1222
-11.5477
-11.2371
1.3892
-0.6757
3.5482
2.3267
0.9669
-1.1688
-1.1452
0.1649
-0.0029
-0.7908
-0.8324
1.4295
0.4042
-0.928
-0.7134
-0.1872
-0.194
-0.3245
-1.2191
-0.2855
-1.1801
0.7833
-1.9139
-1.3225
0.9274
-0.212
-1.5436
-0.2085
2.4495
-1.3299
0.9201
-0.215
1.083
-1.7597
1.8752
1.2219
0.8432
-0.8237
0.0089
-1.5852
0.0864
-1.5147
1.821
-2.9571
-2.2025
1.8108
0.06
-2.304
-2.2195
1.8154
4.2249
2.0739
0.9836
0.3258
-0.0366
0.2365
0.3898
-1.3353
0.6895
-0.1003
0.3249
0.3579
0.24
0.0455
-0.023
0.9404
-0.0491
0.1611
0.1735
-0.9128
-0.6379
-1.0445
1.1984
-0.98
1.2628
-0.2318
0.1891
-0.9449
-0.0779
-0.1995
0.008
-0.1269
-0.1446
-0.6886
0.1786
0.1389
0.9988
-0.4376
1.6888
1.4606
-1.1426
-1.7854
-1.9497
2.0537
-1.8646
2.164
-0.3943
0.3505
-1.3803
0.1663
-0.3387
0.0299
-0.9338
0.6171
-0.2925
1.4272
0.0879
1.7343
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
003C3EFE00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
99.2853
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
50.878
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10 15 14056998321350020674
10076449 9 17385441007864895820
10165383 225 17240199941810935010
106641 1 14706927345494297027
10883706 142 18413109464278389439
12013929 2 18261108557417430357
12013929 94 11097862891520075689
12089408 11 18201717379764385287
12522641 33 18411981342967048591
12664476 115 18202279191778625169
12838862 33 13398627234216487597
14118638 360 15267073505557541567
14251764 46 17603304847420666435
14294032 229 16988018076282723353
14849402 71 18261956348679627085
15061470 23 18272650142909908073
15065858 18 13254792438928138359
15131766 46 16841610634661307856
15347591 1 18120377815633103298
15392192 104 13767923520563570128
15439362 3 18051969514449009024
15510794 2 18260833704263036251
15840311 113 18260269685827973204
15849732 13 17917990594887311038
19301679 30 18058168320514199502
20105231 36 17385722495436851579
21781055 127 17560805390477013067
21792934 111 14189567538514093954
21792961 116 16558753399845317027
232437 2 18410573980936085895
24893992 56 17968096451565767043
249057 3 18271803553221443358
3092352 35 18272086106804969255
335352 9 18333733533435409382
335507 130 17917991716143184183
5758199 1 18040150713104867883
58083652 198 13542461007446240482
58902169 19 18200869685873537637
59520647 119 18191865617883310885
6691757 9 13840273559690015025
67123 10 18408885135360155279
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
648.65
37.93
2.04
0.98
39.66
1.45
0
-3.15
-2.57
-2.19
-0.06
0.6
-0.01
-1.32
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1406.116
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
355.7
Conformer
RMSD
7
2009.12.11
1
Diverse Conformer
ID List
6
2012.02.08
1
40
36
37
38
24
42
43
11
14
28
6
23
27
30
34
25
33
29
8
41
35
18
12
26
16
39
10
13
31
17
22
32
20
19
21
15
9
4
5
2
7
3
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
47
1 -0.08
10 0.03
11 -0.18
12 0.2
13 0.04
14 0.23
15 0.08
16 0.42
17 -0.14
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 0.09
29 0.66
3 -0.65
30 -0.15
31 -0.15
32 0.63
33 0.28
34 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.43
50 0.15
51 0.5
6 -0.57
7 -0.57
8 -0.09
9 0.33
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
9
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 acceptor
1 7 acceptor
3 3 4 29 anion
5 1 7 9 13 14 rings
6 10 15 18 19 20 21 rings
6 13 14 22 23 26 27 rings
6 17 24 25 28 30 31 rings
33
0
0
0
1
0
1
0
1
1