54664571
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
63
8
8
8
8
7
7
7
6
6
6
6
6
6
6
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
1
1
1
1
1
2
3
4
4
5
5
5
6
6
6
7
7
7
8
8
8
8
9
9
10
10
10
11
11
12
12
12
12
13
13
14
14
15
16
16
16
17
17
18
18
20
20
21
22
22
23
24
24
24
25
25
25
26
26
27
27
28
28
29
29
30
30
32
32
32
18
50
19
21
31
32
9
11
13
14
15
21
19
24
25
9
10
14
33
15
34
11
18
35
19
36
13
16
17
37
38
39
40
41
20
17
42
43
44
45
46
47
23
48
22
23
26
49
54
55
56
51
52
53
27
28
29
57
30
58
31
59
31
60
61
62
63
1
1
2
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
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
1
1
2
1
2
1
1
1
1
1
1
8
9
10
14
33
1
1
9
5
8
15
34
1
1
10
8
18
11
35
2
1
11
5
19
10
36
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
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
63
2.3246
3.0181
-2.3399
-7.8354
2.7304
-0.358
5.2731
1.9111
1.7872
2.5827
3.5354
2.7872
3.5472
0.4931
0.3431
2.6647
3.533
3.2942
3.9095
-0.2627
-1.7095
-2.3922
-1.6661
6.2419
5.8298
-3.8182
-4.7124
-4.2742
-6.0623
-5.6241
-6.5181
-8.2334
2.5489
1.9748
1.8255
4.3943
2.0023
4.4318
3.936
0.2462
0.2766
3.1547
1.73
3.1818
4.6061
3.8268
4.007
0.2349
-2.1048
2.8008
6.2601
5.0497
6.6057
6.7676
5.7675
6.9614
-4.378
-3.5898
-6.7544
-5.9102
-9.3114
-7.7536
-8.0709
-4.1099
-0.1998
-2.0254
0.2764
0.5941
-0.8416
-0.3535
-1.394
0.1413
-1.7418
-0.5615
3.001
1.7159
-1.925
0.3408
3.7172
4.283
-3.0882
-0.3556
1.4556
-0.9776
0.2822
1.4118
-1.1263
0.4199
0.2795
1.119
-0.5614
1.1177
-0.5627
0.2769
-0.6079
-1.7128
0.5509
-1.7675
-0.6676
3.0675
1.8085
1.5553
-2.0897
-2.8433
3.2986
4.2212
5.1705
4.2457
-3.2644
-3.1533
2.404
2.3411
-4.9576
-0.2667
1.0183
1.0854
-0.4455
-1.9216
-1.5868
1.7778
-1.218
1.7731
-1.2393
-0.4778
-0.3486
-1.6556
-0.3801
2.2425
-1.0618
0.9611
-0.4493
-1.2126
1.7003
-1.5291
-1.4828
-0.2001
-0.0283
-0.8364
-0.8992
-1.6896
-1.1039
0.4764
-0.6087
-0.2291
1.4038
-0.6811
-0.9331
-0.453
-0.3483
0.9273
2.8028
-0.0835
-0.7479
0.9318
-0.3971
1.2827
0.6183
2.0079
-2.3636
-2.4836
0.5972
-0.699
-1.5781
-0.2551
-1.913
-2.7447
-1.138
1.347
0.6895
-1.1211
-0.4669
0.7105
-1.0576
-0.5605
0.0042
-0.3919
3.537
3.2814
2.4138
0.2518
0.3525
1.6114
-1.5458
1.4638
-0.9188
2.0808
2.1484
2.9578
1.733
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
03421D7B00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
113.5522
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
51.218
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10 15 18409448102424484217
10162869 55 18270950324488868197
10693767 8 11458413619055784176
11796584 16 17023480685291161331
12422481 6 18338220644193181332
12633257 1 18336537296222401182
13140716 1 18268982253998261204
13540713 5 18054497269445858836
13583140 156 17750493136099313285
14790565 3 17979081813941617061
14955137 171 18409443666709828052
15183329 4 11746929889916056359
15238133 3 17775004626148080488
15475509 35 17022895744456130512
15840311 113 17703785934213248672
15961568 22 14333407856813316217
17980427 23 17845068810258624876
19315092 285 15648718317545369936
1979834 28 18272933791240238734
21033648 29 17772442656897555584
21421861 104 18335420196682773884
21792934 111 18339923719792192625
21859007 373 17531795854615530333
21987483 16 17972040499434872187
22149856 69 17559978601304791467
23559900 14 18340213989944002183
23569943 247 14418678209358798673
25147074 1 18129089199110044749
3004659 81 17313400988997082423
3178227 256 18410017650096661716
3411729 13 18262806305728044380
3472631 163 15554156060447425112
4112364 45 18270675501657662208
4340502 62 17989204832835704767
5104073 3 18263928903015376771
57527452 28 16226329201776782890
58260988 587 16733559346355924820
6697151 62 18045479942753659999
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
620.12
17.04
3.55
1.9
31.12
1.71
-1.07
-0.01
-12.77
-6.29
1.08
-1.37
-0.39
0.2
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1340.569
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
344.5
Conformer
RMSD
7
2011.09.13
1
Diverse Conformer
ID List
6
2012.02.08
1
6
10
11
5
12
7
4
13
3
8
2
9
14
15
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
42
1 -0.68
11 0.33
12 -0.19
13 0.37
14 0.3
15 -0.03
16 -0.2
17 -0.2
18 0.28
19 0.57
2 -0.57
20 -0.15
21 0.62
22 -0.01
23 -0.15
24 0.3
25 0.3
26 0.03
27 -0.15
28 -0.15
29 -0.15
3 -0.57
30 -0.15
31 0.08
32 0.28
37 0.1
4 -0.36
42 0.1
43 0.1
44 0.1
45 0.1
48 0.15
49 0.15
5 -0.81
50 0.4
57 0.15
58 0.15
59 0.15
6 -0.47
60 0.15
7 -0.66
9 0.41
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
8.4
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
5 5 8 9 10 11 rings
5 6 8 9 14 15 rings
6 26 27 28 29 30 31 rings
6 6 15 20 21 22 23 rings
32
4
4
0
0
0
0
0
1
1