53377446
1
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41
8
7
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7
7
6
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6
6
6
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6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
2
3
3
3
4
4
5
5
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6
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11
11
11
13
13
14
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15
16
17
18
18
19
19
20
20
21
22
22
23
23
24
24
25
12
7
11
26
9
12
31
8
10
17
24
7
8
13
14
12
10
18
19
17
27
28
15
29
16
30
16
32
33
22
20
34
21
35
21
36
37
23
38
25
39
25
40
41
2
1
1
1
1
1
1
2
1
1
2
1
1
2
2
1
1
2
2
1
1
1
1
1
1
1
2
1
1
2
1
1
1
1
2
1
1
1
1
2
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
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27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
-2.4875
1.4063
-3.0757
-1.2854
3.8474
-0.7655
0.6277
-1.4786
-2.876
-1.9721
2.835
-2.4024
-1.5158
1.2708
-0.8728
0.5206
3.3769
-3.5636
-1.7602
-3.344
-2.4426
3.3704
3.8797
4.3344
4.373
0.9154
3.2409
3.2036
-2.6023
2.3518
-3.7186
-1.4569
1.0206
-4.2654
-1.0621
-3.8738
-2.2714
2.9833
3.8922
4.7066
4.7747
1.6245
1.0292
-0.4808
-0.1173
-0.97
2.1357
2.1936
0.8575
-1.519
-1.3272
1.0415
0.7166
3.2971
3.413
4.5166
4.5746
-0.3483
-2.7252
-2.3703
-3.7572
-3.5805
-0.9137
-2.1999
-2.2189
-2.8718
0.1548
1.6842
1.4255
3.2677
3.5085
-0.6291
5.4208
5.5245
-2.8709
-2.2462
-4.6991
-4.385
-0.381
-2.6778
-2.6997
-3.8749
2.044
-0.039
1.3208
-0.8055
-0.9766
-0.1943
-0.2234
0.03
0.4075
-0.6371
-0.0602
1.2294
-0.3778
-0.4359
-0.5903
-0.6194
0.1278
0.5562
-1.5443
-0.3542
-1.4033
1.3928
1.5333
-0.8011
0.4203
0.1103
0.7312
-1.0198
-0.3645
-0.4655
2.0931
-0.7345
-0.7849
1.3729
-2.3686
-0.2463
-2.1127
2.2548
2.5082
-1.6998
0.5063
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
032E79A600000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
85.4815
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
50.778
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10090160 65 17258493869265596133
10483366 6 18050542098925604797
107951 10 17031085796096742338
11014199 57 18411136969908313674
11069576 57 17696179692539000679
11552529 35 18131912659092004178
12107183 9 18340502148754748387
12156800 1 15227169870833232752
12553582 1 18337390551726736398
12788726 201 18188783725454623514
13004483 165 18337380574333091521
13726171 33 17909019550884247244
13785724 45 18340222867984612295
138480 1 15312374110692749998
14251757 5 18124322597566615006
14844126 61 18046330956205503842
14863182 85 17759521462578335980
15230672 131 17328593817854592790
16719943 64 17401763022083784366
16728300 4 17318447584075161643
17818456 19 17987536938679670907
20028762 73 18126277546516421093
20291156 8 18410855499057622298
20775530 9 18341046431999773786
21133410 230 17114145103857431659
21133410 52 17549234375467968962
21133410 58 18121755474008442215
21133410 62 15670665045993449238
21421861 104 17908722957041872851
2255824 54 17689434210229846892
235170 7 14562826447160199162
23598288 3 18116725018967424836
23728640 28 17976245847009194008
238918 7 17621879794812261198
3027735 51 17837474268454455461
3298306 158 16970823694282552446
508706 21 17982735177780362262
5265222 85 17474394570134351966
5309563 4 18265328606818476286
613672 6 18193811908082653558
70634741 139 17265572079256476446
7097593 13 18198071458982872145
9981440 41 17400075279839370569
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
488.69
7.69
6.58
1.38
5.74
4.97
0.34
-10.53
1.21
-1.21
-1.83
-0.35
-0.57
-1.49
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1082.099
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
257.9
Conformer
RMSD
7
2012.05.21
0.8
Diverse Conformer
ID List
6
2012.05.21
1
40
11
36
45
47
17
6
23
10
48
43
3
20
28
34
46
12
41
39
25
18
31
8
49
26
42
32
4
38
44
5
16
35
15
37
22
19
33
13
9
29
24
7
21
2
27
14
30
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
39
1 -0.57
10 0.18
11 0.51
12 0.63
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.17
18 -0.15
19 -0.15
2 -0.87
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.16
25 -0.15
26 0.4
29 0.15
3 -0.55
30 0.15
31 0.37
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.63
40 0.15
41 0.15
5 -0.62
6 0.09
7 0.1
8 0.36
9 0.12
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
4
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
10
1 1 acceptor
1 2 cation
1 2 donor
1 3 donor
1 4 acceptor
1 5 acceptor
6 3 4 8 9 10 12 rings
6 5 17 22 23 24 25 rings
6 6 7 13 14 15 16 rings
6 9 10 18 19 20 21 rings
25
0
0
0
0
0
0
0
1
8