4196742
1
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49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
16
8
8
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6
1
1
1
1
1
1
1
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1
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1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
4
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34
2
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5
13
12
8
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12
17
24
25
11
35
10
36
37
38
39
14
15
16
20
21
18
40
19
41
22
23
18
19
42
43
26
44
27
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30
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32
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33
50
51
28
52
28
53
54
31
55
31
56
34
57
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59
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61
62
63
64
65
2
2
1
1
2
1
1
1
1
1
1
1
1
1
1
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1
1
2
1
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2
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1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
8
5
6
11
35
3
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
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52
53
54
55
56
57
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59
60
61
62
63
64
65
-2.8351
-2.1904
-3.4981
-1.3147
-1.7391
-1.2601
4.6373
-0.919
-2.2718
-2.2838
0.5541
-0.8629
-4.0168
1.1851
1.2758
0.1888
3.2656
2.5418
2.6325
-3.8397
-5.0973
1.525
-0.1576
5.3979
5.3005
-4.7717
-6.0293
-5.8665
2.5229
0.8404
2.1806
5.8108
5.8469
3.2481
-1.2131
-1.5722
-3.2437
-2.0771
-3.236
0.6481
0.7951
2.9757
3.1357
-3.0025
-5.25
1.8025
-1.1991
4.8654
6.3126
6.1498
4.6785
-4.6459
-6.8826
-6.5924
3.5633
0.5612
4.9617
6.3481
6.4838
5.0682
6.6348
6.286
2.9593
4.1831
3.4365
2.0841
1.8092
3.3536
-2.2139
1.781
-0.2628
1.7632
0.5204
1.8523
0.4167
0.8499
-1.5522
0.8017
1.6012
0.401
-2.1789
1.4559
1.9044
0.7041
-0.4292
1.0508
-2.0236
-2.9262
1.3026
2.5555
-1.4418
0.0382
-1.208
-2.6203
-3.5228
-3.3699
-0.1437
1.6543
-4.0067
-0.0866
2.4539
2.3402
0.3353
-0.0843
1.9475
-0.1799
2.4718
0.3268
-0.6329
2.0146
-1.4465
-3.05
1.4503
1.8989
3.0901
3.3595
-2.4117
0.2205
-1.9963
-2.4944
-4.105
-0.8134
-0.498
-0.2592
1.0265
0.9968
2.2606
-4.0459
-3.4388
-5.026
-1.0493
-2.3195
-0.8185
2.598
0.2204
1.3319
-0.3334
0.1373
1.6137
2.1019
0.0127
1.6653
-0.763
1.0028
-1.0921
0.8529
-0.217
0.8878
-1.2068
-1.3711
0.0658
1.2108
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0.683
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0.2932
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0.4401
-1.0401
-0.6853
-1.2827
1.7736
-1.5095
-0.722
2.2048
1.7015
3.1738
1.9076
1.8799
-1.8746
1.7031
-2.09
-2.0308
0.5409
2.0888
-0.5545
-2.424
-1.5882
0.2376
1.0892
-1.616
0.9399
-0.1351
0.728
-1.9142
-1.1222
-2.1688
-0.4289
2.2178
1.3962
2.5727
-2.5654
-1.4545
-1.1582
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0040098600000003
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
99.6604
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
40.615
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11135609 187 18412828022865299968
12035759 4 18131636698642733399
12156800 1 17553724707070833722
12422481 6 18044066052399235730
12597179 24 18261113005964877730
14659021 117 16394649862838533071
14713325 29 18046061824970745171
15849732 13 11963380860792034753
17909252 39 18201438017347484354
20691752 17 16733832952419207509
21344244 181 17917444154424763758
21344244 246 18341057328711781158
22182313 1 17896345586959879003
22393880 68 18341897333750988772
238 59 18335426746486619299
3298306 158 18408888430174655496
4340502 62 18411694413818831820
46194498 28 18338795586138255519
508706 21 17750249031474840990
5265222 85 18120663689141868996
59755656 215 18334297573603577046
6669772 16 18059564841577012950
9862522 239 18261956353406318456
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
671
12.33
4.3
1.95
0.03
3.65
-0.47
-5.63
2.8
3.24
0.62
0.04
0.05
1.31
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1427.923
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
375.2
Conformer
RMSD
7
2009.12.11
1
Diverse Conformer
ID List
6
2012.02.08
3
5
18
51
60
44
22
32
62
53
59
36
43
33
61
7
58
54
23
45
39
25
35
64
49
46
27
16
40
20
28
14
29
26
17
42
13
57
15
8
48
52
19
24
21
30
56
63
6
50
38
55
37
34
47
10
2
9
31
1
41
12
4
11
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
45
1 1.45
10 0.3
11 -0.14
12 0.54
13 -0.01
14 -0.15
15 -0.15
16 0.09
17 0.1
18 -0.15
19 -0.15
2 -0.65
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.37
25 0.37
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.65
30 -0.15
31 -0.14
34 0.14
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
5 -0.85
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
6 -0.66
7 -0.84
8 0.8
9 0.36
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
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 7 cation
5 5 6 8 9 10 rings
6 11 14 15 17 18 19 rings
6 13 20 21 26 27 28 rings
6 16 22 23 29 30 31 rings
34
1
0
1
0
0
0
0
1
1