5355130
1
2
3
4
5
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9
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11
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13
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17
18
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27
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29
30
31
32
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34
35
36
37
38
39
40
41
42
43
44
45
46
47
8
8
8
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
1
1
1
1
1
1
1
1
1
1
1
1
2
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3
4
4
4
4
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5
5
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11
11
11
12
13
13
14
14
15
15
16
16
17
17
18
18
19
19
21
21
21
8
12
12
20
21
5
6
8
22
7
23
24
10
25
26
9
27
28
29
30
11
31
32
33
34
35
36
37
38
13
14
39
15
40
16
17
18
41
19
42
20
43
20
44
45
46
47
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
2
1
1
1
2
1
2
1
1
1
1
1
1
4
5
6
8
22
3
1
13
12
39
14
40
15
2
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
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26
27
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41
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45
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47
-1.4587
-0.5969
7.1181
-3.8015
-5.2188
-3.6694
-6.2946
-2.7837
-7.6991
-3.9999
-8.7756
-0.46
0.8346
1.9783
3.3249
3.5039
4.4207
4.7785
5.6954
5.8743
7.2293
-3.5605
-5.4894
-5.2164
-4.3039
-2.6432
-6.0389
-6.3195
-2.921
-2.9287
-7.7075
-7.951
-3.3394
-5.0359
-3.8724
-8.8227
-8.5759
-9.7557
0.7968
1.9545
2.6831
4.2999
4.8473
6.5453
6.6759
6.9405
8.2864
-0.3642
-2.4555
0.962
0.2602
-0.3439
1.4122
0.6724
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0.0666
1.0421
1.0761
-1.2724
-0.572
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0.7059
-1.5038
1.2557
-0.9541
0.4256
2.3799
0.697
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-1.1482
2.2522
1.7995
1.1116
1.4926
-1.6525
-1.3106
-0.7455
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0.2573
0.7072
1.9176
1.883
1.5189
0.5905
0.4797
-2.3163
1.3874
-2.5813
2.3341
-1.6054
2.8922
2.7273
2.6329
-0.0193
0.4513
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0.8669
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0.0973
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2.3063
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0.1835
0.0233
0.1763
0.0325
0.133
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0.7084
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0.5626
0.8389
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0.084
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1.0878
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0.2575
2.6846
2.4088
2.9518
-0.3415
-2.0605
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-0.2356
0.4111
0.3365
-0.2865
0.0902
-0.5247
-1.0534
0.7387
-0.3919
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0051B67A00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
49.0514
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
30.449
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10 15 17458063780780844684
10411042 1 17904761082474062002
10595046 47 17917151602563495387
11315181 36 18343586248990167059
12592606 108 9727625108469716805
13668630 136 12967128315638709413
13673619 4 14045734929479655595
14123256 10 18059853965637387109
14251757 52 18113894961710327248
14251764 18 17989210338804326313
14931854 50 18131354089662729521
15183329 4 17561086903611868154
15690457 1 8790881878939034541
1577012 14 17988933223367081945
18643901 69 14261348068722735189
20157964 124 18411700963475387094
20281389 69 18113334206964930372
20554085 129 16443057292986255313
21150785 3 17561362893794022508
221357 26 17632573842630762089
22224240 67 17313101952057301795
2297311 6 15626221308865933643
23035841 295 8142084260495849645
23081809 10 17489593311768313218
23402655 69 18273500096291079310
246663 6 13830128412933409487
312425 54 12973894748745578236
33532 11 10375870779473261141
335352 9 18412550886818174510
351380 3 10159700183413083860
4073 2 18114466746522681858
4325135 7 17846778499347382573
5104073 3 18260548970386953562
54446538 1 18202001001728865201
59682541 35 17603308168058036285
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
414.56
24.55
1.88
1.04
15.49
0.07
-0.53
12.63
8.11
-2.43
-0.15
1.87
0.38
-0.38
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
823.752
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
246.3
Conformer
RMSD
7
2009.12.11
1
Diverse Conformer
ID List
6
2012.02.08
1
58
50
64
39
26
48
32
31
40
18
25
56
30
37
22
3
62
49
65
13
54
34
17
9
59
41
33
6
15
36
51
4
28
24
63
7
57
2
14
43
12
11
23
47
44
27
46
16
8
60
55
52
67
5
45
19
20
10
29
42
53
38
21
61
35
66
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
20
1 -0.43
12 0.71
13 -0.14
14 -0.18
15 0.03
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.08
21 0.28
3 -0.36
39 0.15
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
8 0.28
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
10
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
6
1 10 hydrophobe
1 11 hydrophobe
1 2 acceptor
1 3 acceptor
5 4 5 6 7 9 hydrophobe
6 15 16 17 18 19 20 rings
21
1
0
1
1
1
0
0
1
1