21089
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
15
8
8
8
8
8
8
8
8
8
7
7
7
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
2
2
3
3
4
4
5
6
7
8
10
10
11
11
11
12
12
13
13
14
14
14
15
15
16
16
17
18
18
19
19
21
21
5
7
8
9
16
17
14
29
15
30
18
20
34
35
13
36
17
19
20
20
22
22
33
15
16
23
17
24
18
25
26
27
28
21
31
22
32
1
1
1
2
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
14
3
15
16
23
1
1
15
4
17
14
24
2
1
16
2
14
18
25
1
1
17
2
11
15
26
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
-3.6951
-0.8013
-1.4369
0.7503
-2.9997
3.1793
-2.6404
-4.9101
-4.0976
5.2727
1.3169
3.5663
3.9561
-1.4807
-0.0779
-1.9705
0.3762
-2.59
0.8349
2.7177
1.6344
3.0954
-2.1091
-0.1156
-2.6669
0.8184
-1.893
-3.4666
-0.9718
1.6486
-0.2316
1.2661
3.7048
-2.8127
-5.5512
5.6511
-2.002
1.0069
3.8192
3.2341
-0.6528
1.8086
-2.5475
-1.4326
-2.9943
-2.2827
0.4716
-0.3882
-2.6399
2.6202
2.164
1.4969
1.5367
0.3353
-0.8044
0.6867
-1.8507
-1.5852
2.8104
1.4284
1.8522
2.2829
-0.1028
0.6911
3.6415
2.8803
-0.9618
-2.8494
-3.5935
-3.4086
-2.0662
-2.9668
0.0381
1.1308
0.3081
-1.2125
0.6018
0.5633
-1.0597
-0.8644
1.0896
-0.2508
0.2994
0.1439
-0.288
-0.4652
-0.8065
0.4384
0.5002
-0.3271
0.0509
0.3466
-0.1478
-0.0891
-1.3391
-1.6191
1.2066
1.1709
-1.0452
-0.8786
1.1426
-1.3279
0.0193
-0.341
-0.5197
-1.4967
-1.2515
0.3271
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0000526100000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
29.2092
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
71.144
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10616163 171 18267868276588686358
116883 192 18408315593117224893
12403259 226 18339356371448933720
12506688 2 18341893038841545689
12553582 1 18337686320370347899
12633257 1 17916315947914208795
13004483 165 18339912758470910351
13140716 1 18340773654162617035
13533116 47 17978236286202058363
13544653 18 18341613758672179555
138480 1 15240039435471762141
14251705 54 18337110193351871291
14790565 3 17473824403802903876
14863182 85 17904203981110231988
15352361 1 18410854382424245031
15422964 175 18338228379444741781
17357779 13 18339344332365504911
19141452 34 18268435629152462201
20291156 8 18411982494181014967
20645477 70 17901655296683734967
21452121 199 18336536231039162265
221490 88 18412546492407007066
23557571 272 18263905722496885048
23559900 14 18340194207556732080
2871803 45 18335695040161375115
46194498 28 17606104316247769375
5104073 3 18200025141296355202
6443956 14 18337667646037421045
8809292 202 18265899051336718434
9709674 26 18340480067372993053
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
388.83
8.1
4.33
0.91
1.55
1.3
-0.04
-9.09
-0.26
-1.47
-0.51
-0.44
0.09
0.38
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
798.674
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
225.6
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
1
44
27
6
41
12
45
21
37
14
43
2
33
11
39
17
10
23
28
36
18
20
35
32
19
30
31
5
40
7
34
16
42
29
15
9
26
38
8
22
24
4
13
3
25
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
30
1 1.51
10 -0.38
11 -0.47
12 -0.66
13 -0.47
14 0.28
15 0.28
16 0.28
17 0.58
18 0.28
19 -0.04
2 -0.56
20 0.84
21 -0.14
22 0.49
29 0.4
3 -0.68
30 0.4
31 0.15
32 0.15
33 0.4
34 0.5
35 0.5
36 0.4
4 -0.68
5 -0.55
6 -0.57
7 -0.77
8 -0.77
9 -0.7
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
14
1 12 donor
1 13 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
4 1 7 8 9 anion
5 2 14 15 16 17 rings
6 11 12 19 20 21 22 rings
22
4
4
0
0
0
0
0
1
5