54190586
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54
55
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60
1
1
1
1
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1
2
1
1
2
2
2
1
1
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1
1
1
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1
1
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12
9
13
14
34
3
1
13
9
12
15
35
3
1
14
1
2
12
16
3
1
16
14
17
20
38
3
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
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-2.2828
-2.6871
-1.5724
-0.0009
2.2481
-4.343
-1.8771
4.1163
-0.1696
-1.3622
-2.6669
-1.4188
-1.3306
-1.7151
-1.4734
-0.4771
0.4273
-0.053
0.4966
-0.8932
1.7382
0.7891
1.9607
-3.9623
2.563
2.0897
-4.8622
-2.0254
2.9572
3.3813
3.3433
4.5407
4.5216
-1.7958
-1.6744
-0.7468
-2.4689
0.084
-0.017
-1.5401
0.4221
2.1169
2.3197
2.5317
3.5763
-4.5447
-5.8871
-4.8436
2.5306
4.2904
3.3814
2.4072
3.3164
-3.0633
-2.764
5.4723
4.5382
4.558
5.3869
3.6159
0.2282
-0.8269
2.1902
-4.6173
0.9465
-1.0973
3.4868
2.5024
-2.2906
0.2896
4.1669
-2.0204
-2.1419
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-0.9008
0.0772
0.6524
0.7402
-3.4966
1.2196
1.0529
1.2238
-3.2949
-1.0435
1.5417
1.627
-1.2117
3.2973
2.13
0.0978
-0.4998
-1.4104
-1.971
-2.8513
-3.0411
-0.9024
-0.9034
-0.6599
1.6789
0.8496
1.2889
-3.2657
-2.36
-4.1221
1.8559
-2.0777
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2.1691
0.6957
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0.3109
5.0376
3.9651
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1.2189
0.9782
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2.856
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0.7927
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1.9793
1.6535
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1.4351
2.8345
3.0911
4.5042
0.1691
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-3.5529
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1.3903
2.216
2.5479
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0.4289
-1.0931
-1.0831
-0.7677
2.5654
1.6362
2.5896
-4.385
1.3039
0.6911
2.9668
3.5734
1.1438
-0.1829
2.9398
2.3737
5.246
4.6656
4.6799
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
033AE1FA00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
109.8172
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
51.787
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11421498 54 18048348748846986121
12058002 1 18118673328065738805
12422481 6 18193252153394892906
12788726 201 17984172432339644452
12930653 34 17916006972124868986
133893 2 17604453828486896220
14022347 108 17985565573833109481
14856354 85 17555698305490130650
16114785 44 16909691101213400976
17974551 9 17411892873890792658
19319366 153 17608377062094938040
20600515 1 17772197667293529913
20691752 17 17916882329794432103
21421861 104 17692580725268121963
229495 10 17387399362570169359
23419403 2 16826707389520993980
3380486 77 18199451333396648449
3493558 16 17481966962105957939
484985 159 16374633446948615642
57527452 28 16812663851385227046
70251023 43 16262655209883861703
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
617.23
7.05
4.59
4.25
2.05
0.32
1.62
-4.25
5.39
4.04
-0.81
0.6
0.02
-5.26
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1318.503
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
338.9
Conformer
RMSD
7
2012.01.18
1.2
Diverse Conformer
ID List
6
2012.02.08
1
33
47
26
49
29
25
15
57
27
19
52
9
34
28
32
18
40
46
24
50
48
53
5
20
55
16
51
45
37
23
17
8
56
31
38
13
54
43
22
7
14
36
3
42
58
35
30
6
39
21
44
41
11
4
2
12
10
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
37
1 -0.26
10 -0.49
11 -0.8
12 -0.05
13 -0.05
14 0.65
15 0.46
16 0.14
17 -0.14
18 0.1
19 0.57
2 -0.43
20 0.28
21 0.08
22 -0.15
23 0.06
24 0.66
25 -0.15
26 0.09
27 0.06
28 0.78
29 0.42
3 -0.43
30 0.28
34 0.1
35 0.1
4 -0.57
41 0.15
45 0.15
49 0.06
5 -0.36
54 0.37
55 0.37
6 -0.57
7 -0.57
8 -0.57
9 -0.36
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
11.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
10
1 11 donor
1 33 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
6 1 10 14 16 17 18 rings
6 17 18 21 22 25 26 rings
7 1 9 10 12 13 14 15 rings
33
4
0
4
0
0
0
0
1
6