4850050
1
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62
16
9
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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
1
1
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7
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36
5
6
10
13
33
33
33
23
31
36
12
14
15
22
44
18
23
51
13
17
16
20
37
38
21
39
40
18
41
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42
19
43
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50
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30
28
52
29
53
32
33
31
54
31
55
34
56
35
57
35
58
59
60
61
62
2
2
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
2
1
2
1
1
1
1
1
1
1
1
1
2
1
1
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2
1
1
2
1
2
1
2
1
1
1
1
1
1
1
2
1
1
1
1
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
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
3.0459
-5.073
-3.0623
-3.5031
2.1427
4.435
-1.7263
-1.918
4.5361
2.9786
-1.0166
3.1387
2.3472
5.4219
5.0976
0.9691
2.5522
0.3827
1.1744
5.6571
5.372
1.7182
-1.9701
-3.3505
1.6007
0.6135
-4.3305
0.3786
-0.6085
-3.6852
-0.726
-5.6452
-3.9995
-4.9998
-5.9797
-1.9682
6.385
5
4.4114
6.0253
0.3963
3.152
0.73
3.8045
6.3705
4.7364
6.0687
6.1277
4.4692
5.753
-1.358
2.4548
0.6825
0.3571
-1.464
-2.9351
-6.4245
-5.2607
-7.0032
-1.7728
-1.3058
-2.9902
-0.3612
-1.4654
-1.0153
-1.0697
-0.3274
0.0341
0.653
-3.7331
1.014
-1.9357
1.8695
1.2173
0.6405
1.9197
-0.1105
0.8564
2.0102
1.6493
2.2261
3.1675
0.2759
-2.3969
1.3825
1.7613
-2.7426
-2.4998
0.7969
-3.1912
-2.9485
3.1153
-3.2942
1.1865
-0.6601
3.5048
2.5405
-4.0697
1.4421
2.2327
-0.9635
-0.4541
0.401
2.4678
2.846
-2.2402
3.8224
3.7418
2.9413
1.0619
0.6184
-0.5919
2.452
-2.6651
-2.2706
-3.442
-3.0328
3.8798
0.4527
4.559
2.8442
-3.1972
-4.9099
-4.3981
1.8275
-0.2351
-0.9121
1.2166
2.9697
2.0135
1.476
-0.872
-0.4492
1.1342
-0.4007
-0.421
0.5724
0.2528
-1.169
0.5791
-1.4074
-0.4076
-1.4007
-0.5765
-2.6097
0.6176
0.5027
0.233
-0.7287
1.4631
-0.002
-1.2295
0.9624
0.2113
-0.3838
-0.2583
0.0141
-0.045
-0.2799
-2.2577
0.4671
1.2149
-1.1569
-0.6971
1.3709
-2.1894
-2.1752
0.6034
-0.0647
-0.7173
-1.5626
-2.6831
-3.1235
-3.1587
-1.1627
-1.3965
2.5215
-2.2844
1.6269
0.3975
-0.4439
-0.0605
-0.4792
-2.8904
-2.4921
-2.4734
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
004A018200000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
122.6859
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
50.765
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10483366 6 18123206619119155422
10675989 125 17905609896148334649
10906281 52 17823716186719954953
11093857 51 17841979002154094047
11513181 2 18273214162558671815
12422481 6 18195785415627421890
12788726 201 18049996998133630254
14117953 113 18049716322078768311
14289585 56 17530679905493629084
14294032 229 18200314446230976555
14790565 3 18409450262962118556
14840074 17 17894636932752212101
15001296 14 18190178073412425413
15297060 5 18202002127073899570
15392192 104 18339377262819260753
15575132 122 18410578405152866123
15664445 248 17691696588806607575
15968369 153 17977113683690031291
17492 54 17974035884994471118
18681886 176 18410014351272303520
20511986 3 18040981964848433633
22393880 68 18413111645161868485
23559900 14 17981323383506472029
244849 19 16988556979136155554
3052486 1 18335986484184506366
3298306 158 18413110533092087541
338550 245 18409725132352779551
3388396 114 17258491674241883389
38695281 34 18410860923411237869
513532 50 17631724963919692694
6287921 2 18128540353845618615
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
684.47
12.45
5.08
1.88
3.59
3.54
0.21
-11.54
-2.16
2.55
-1.81
-2.27
0.97
-1.51
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1455.847
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
385.7
Conformer
RMSD
7
2009.12.11
1.2
Diverse Conformer
ID List
6
2012.02.08
1
14
28
12
40
35
9
30
8
19
15
34
32
38
18
6
25
31
22
11
33
23
13
16
3
39
7
17
37
21
36
2
24
27
26
29
10
5
20
4
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
47
1 1.45
10 -0.76
11 -0.55
12 0.1
13 -0.01
14 0.37
15 0.37
16 -0.15
17 -0.15
18 0.12
19 -0.15
2 -0.34
22 0.2
23 0.54
24 0.09
25 -0.15
26 -0.15
27 -0.14
28 -0.15
29 -0.15
3 -0.34
30 -0.15
31 0.08
32 -0.15
33 1.16
34 -0.15
35 -0.15
36 0.28
4 -0.34
41 0.15
42 0.15
43 0.15
44 0.42
5 -0.65
51 0.37
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.65
7 -0.57
8 -0.36
9 -0.84
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
11
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
10
1 10 donor
1 11 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 cation
6 12 13 16 17 18 19 rings
6 22 25 26 28 29 31 rings
6 24 27 30 32 34 35 rings
36
0
0
0
0
0
0
0
1
2