53377405
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
16
16
9
8
8
8
8
7
7
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
2
3
4
4
5
5
6
7
8
8
8
9
9
9
10
10
10
11
11
11
12
12
13
14
14
15
15
15
16
16
16
17
17
21
22
22
23
23
24
24
25
25
26
26
13
18
20
27
10
14
19
39
19
21
18
20
38
20
21
40
11
15
16
12
28
29
13
17
14
30
31
34
35
36
32
33
37
18
19
22
23
24
25
41
26
42
27
43
27
44
1
1
2
1
1
1
1
1
2
2
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
2
1
1
1
2
1
2
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
-2.0961
0.7097
8.554
-6.0001
-2.6628
-0.6988
2.3234
0.0683
2.3713
-6.0077
-4.7782
-3.5411
-3.6226
-4.8946
-6.0713
-7.2885
-2.1891
-1.2995
-1.7621
1.0178
2.9424
4.4266
5.0892
5.1585
6.4834
6.5528
7.2152
-4.9337
-4.6653
-5.0394
-4.9113
-7.3143
-7.3754
-6.2166
-5.1583
-6.8957
-8.1762
0.4762
-2.3548
3.002
4.5376
4.6894
6.9998
7.1235
-1.9024
-3.0366
0.2157
-1.1318
2.5378
2.4474
1.1169
-0.4836
-1.1045
0.2771
0.9679
0.1563
-1.1705
-1.8947
0.5057
0.8422
0.5763
-0.4461
1.8984
-1.4838
0.1148
0.141
1.0118
-0.7043
1.0369
-0.6792
0.1914
1.0532
1.98
-2.0623
-2.8674
0.6468
1.922
1.5653
0.1783
-0.0653
0.3559
0.4473
3.4354
-1.8689
1.6753
-1.3695
1.7139
-1.3307
-0.4087
0.9587
-0.2312
-0.0073
1.4609
0.3202
-0.4504
0.052
0.2945
-0.3269
0.3177
0.1139
-0.2494
-0.5226
-1.8456
0.3023
0.2732
0.019
0.6566
0.4013
-0.1054
-0.1391
-1.0043
0.6949
-1.0358
0.6634
-0.202
1.4014
-0.0871
-1.5948
-0.0208
1.3807
0.1431
-2.0822
-2.3529
-2.2876
-0.1187
0.0142
1.7097
0.5145
-1.6651
1.4132
-1.7099
1.3186
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
032E797D00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
89.6036
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
61.048
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10 15 17603588521800434411
10411042 1 17981885560936577319
10670039 82 18272368646437262008
10730089 173 18342176673991620807
10906281 52 18341344310020817555
11135926 11 18408599237084140111
11315181 36 18411421734449794745
11524674 6 16056879152050273927
11578080 2 17460579339405969941
12107698 1 17632576054723899432
12166972 35 18113619027484268892
12236239 1 18259983786032250502
12788726 201 17988077778199650057
12838862 33 18337655469240738345
13533116 47 18114174204021443322
13540713 5 18054505799409267979
13631057 29 18337951307490615267
13782708 43 16200145542729691407
13911987 19 18340473492722283119
13914758 101 17095517362321314884
14068700 675 18341894129589821613
14251764 18 18260546736892890146
14251764 46 14923943453517078507
14294032 229 18268998583106017073
15131766 46 16155982645716181404
15183329 4 18342741818662683420
15419008 47 17132111338814341952
1577012 14 18339082588579399632
18681886 176 18338228370833487642
21267235 1 18341615970933940267
23198884 109 16153706518569790525
23402539 116 18342453772365099558
23559900 14 18199742712462838681
3004659 81 18335136527210013328
335352 9 18343014494475355189
34797466 226 17131837590773874512
350125 39 18409727361462067616
4073 2 17458632284849926682
4325135 7 18411983550758534372
437815 12 16559030506328409921
5486654 2 18412262843929139107
59755656 215 18272934903858529054
59755656 520 17603581967090101490
6138700 20 18410575097547987297
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
522.63
21.04
2.31
1.03
19.84
0.64
0.14
-4.19
3.98
-1.28
-0.61
-0.48
-0.23
-1.55
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1101.561
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
298
Conformer
RMSD
7
2012.05.21
0.8
Diverse Conformer
ID List
6
2012.05.21
1
12
18
20
11
8
6
10
13
3
16
14
2
19
15
4
7
21
5
17
9
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
32
1 -0.08
10 0.28
11 0.18
12 -0.18
13 -0.14
14 0.46
17 -0.09
18 0.1
19 0.81
2 -0.38
20 0.5
21 0.54
22 0.09
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.19
3 -0.19
38 0.37
39 0.5
4 -0.56
40 0.37
41 0.15
42 0.15
43 0.15
44 0.15
5 -0.65
6 -0.57
7 -0.57
8 -0.49
9 -0.49
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
6.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
12
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
1 9 donor
3 10 15 16 hydrophobe
3 5 6 19 anion
5 1 12 13 17 18 rings
6 22 23 24 25 26 27 rings
6 4 10 11 12 13 14 rings
27
0
0
0
0
0
0
0
1
11