51374297
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
8
8
8
7
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
4
1
1
1
2
2
3
3
4
4
4
4
5
5
5
6
6
7
7
7
8
8
8
9
9
10
10
10
11
11
11
12
12
12
13
13
14
14
15
16
16
6
34
15
38
17
39
5
7
19
20
6
8
18
9
21
10
11
22
12
23
24
13
14
28
29
30
25
26
27
31
32
33
15
35
16
36
17
17
37
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
1
1
2
1
2
1
1
5
4
6
8
18
1
1
6
1
9
5
21
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
-0.8777
3.3895
4.8674
-2.9593
-1.5323
-0.6384
-3.4093
-1.3449
0.8347
-3.6447
-4.6678
-2.3184
1.4475
1.5766
2.8021
2.9311
3.5439
-1.3339
-3.0745
-3.6034
-0.873
-2.6364
-0.3326
-1.4433
-5.4719
-4.4743
-5.0319
-4.3517
-2.7231
-4.0668
-2.3774
-3.3232
-1.9788
-0.2447
0.8673
1.121
3.4971
2.7244
5.2159
0.8652
-2.2208
0.1124
0.2413
0.4317
0.0293
-1.1709
1.8831
0.0486
-1.5714
-1.2936
2.2981
-1.1047
1.2192
-1.0874
1.2366
0.0833
-0.2242
0.6282
0.7868
-0.9859
-1.8057
2.0055
2.5812
-0.6553
-1.0066
-2.3264
-0.8973
-1.5883
-2.5816
1.5417
2.487
3.2335
0.6194
-2.0159
2.131
2.1556
-2.9293
1.0036
-2.0416
0.7507
0.4383
-0.1311
0.2826
-0.9104
-0.1014
0.7527
-0.5477
1.3461
-0.9452
1.8496
-0.0573
-0.7053
0.2751
-0.3726
0.1175
1.1363
-1.0788
0.4531
-1.2462
-0.5423
1.1531
-0.0871
-0.5623
-1.9846
-0.9482
1.8427
1.9342
1.3946
2.6384
1.4612
2.3077
-2.738
0.0672
-1.0816
-0.4994
0.7921
0.2645
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2010.09.21
030FE8D900000004
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
39.3609
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
45.677
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10366900 7 18272933868491641066
10726558 24 12252168668038330553
11769659 78 18335135388769016071
12596599 1 18192715548876145882
12892183 10 18059564755619722970
13296908 3 14779849181473349620
13544653 18 18336266829479179991
13583140 156 16486110800711703514
13764800 53 16629414540621484449
14178342 30 18125999360814193834
14289901 80 18131072614691111674
14787075 74 17910958268022713852
15375358 24 15357979005497144940
15375462 189 18269282437994976675
15375462 478 18201718448689184413
17834072 14 17603583071096526159
19050596 39 18411990164839488697
19422 9 18340771434097073818
200 152 18410848889155376711
20279233 1 16515406257272805352
20281475 54 17967823704078600486
20645477 70 18187357753305201951
21501925 9 18334572456048139974
231179 274 11815632860290891179
23402539 116 18131064952785648501
23503958 25 16845282809595874744
23526113 38 15575566914979328725
23557571 272 17059785424783376649
23559900 14 18114740567793388804
26918003 58 18261391182722904203
2871803 45 17749100080621322314
312423 11 18339094713082042118
3286 77 18409728491223212668
5104073 3 18341892931899861274
7097593 13 18124041126236012210
90316 7 17846504733794952097
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
327.26
8.34
2.11
1.35
0.43
0.54
-0.09
-3.57
1.25
-0.89
0.94
-0.93
0.28
-1.12
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
657.66
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
193.4
Conformer
RMSD
7
2010.09.21
0.6
Diverse Conformer
ID List
6
2012.02.08
4
21
6
43
16
18
35
50
51
19
30
48
22
20
46
44
27
55
15
32
45
34
31
52
37
47
49
38
33
10
28
54
25
36
7
57
14
23
26
5
17
13
8
56
39
29
41
12
9
42
2
24
40
1
53
11
3
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
21
1 -0.68
13 -0.15
14 -0.15
15 0.08
16 -0.15
17 0.08
19 0.45
2 -0.53
20 0.45
3 -0.53
34 0.4
35 0.15
36 0.15
37 0.15
38 0.45
39 0.45
4 -0.91
5 0.5
6 0.42
7 0.5
9 -0.14
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
5
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
9
1 1 acceptor
1 1 donor
1 12 hydrophobe
1 2 donor
1 3 donor
1 4 cation
1 4 donor
3 7 10 11 hydrophobe
6 9 13 14 15 16 17 rings
17
2
2
0
0
0
0
0
1
10