3559519
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
17
17
8
8
8
8
8
8
8
8
7
7
7
7
7
6
6
6
6
6
1
1
1
1
1
1
1
3
-1
4
-1
7
-1
8
-1
12
1
13
1
14
1
15
1
1
2
3
4
5
6
7
8
9
10
11
11
11
12
13
14
15
16
16
16
16
17
17
17
18
18
19
20
12
13
12
13
14
15
14
15
18
20
27
19
19
20
20
17
18
21
22
19
23
24
25
26
1
1
1
1
2
2
1
1
2
2
1
1
1
1
1
1
1
1
1
1
1
1
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
25
26
27
3.4255
-3.6487
3.1975
4.0084
3.4155
5.438
-3.8402
-3.0956
-5.2429
-3.3853
-1.8954
3.2714
4.2863
-4.1842
-3.2351
0.5536
1.765
-0.7556
3.1306
-3.209
0.6126
0.5572
1.6804
1.6903
-0.7582
-0.7768
-1.8171
-1.1367
0.9547
-0.3108
2.0914
-2.1561
0.4288
-2.1081
0.5149
-0.7751
2.2644
-0.4801
-0.9292
0.8828
-0.9937
1.047
-0.3553
0.5911
0.4279
-0.1092
0.1514
-1.0788
-0.9258
1.2902
1.2055
0.9884
1.155
-1.1529
1.7239
1.8702
-2.0309
0.3834
-0.8668
0.3069
0.647
-1.9272
-0.385
-0.638
0.3587
-0.9585
0.3431
0.2243
-0.814
0.2979
0.3411
0.4094
0.3142
0.4003
1.1194
-0.6385
-0.5026
1.2492
1.3515
-0.4093
1.1219
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0036505F00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
55.9035
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
71.386
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10680689 15 18113624469249536977
12616999 72 17846503655847532584
128620 24 18341612637358583268
13224815 77 18411699867878450747
13296908 3 18060140912038514035
13675066 3 17167860842335698064
17844677 252 18412269410644003952
18186145 218 18411426076798666850
19489759 90 17240756298319565897
1986462 14 18187081728757384679
20279233 1 18408328799962130266
20281475 54 17989207018799627954
20645477 56 18260829255203996213
20645477 70 17846788369087608158
23402539 116 16153701042011435627
23557571 272 18260265252434948308
23559900 14 18270963423775350898
3268164 11 17821721754499897831
4214541 1 18259979357926197729
5104073 3 17988932132403463946
5281201 14 18343026575253072636
633830 44 17917157104142268926
90127 26 18187371986668201640
9971528 1 15864062144984793714
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
343.47
11.99
1.76
1.51
0.32
0.01
0.16
0.19
-0.1
-0.16
0.01
-0.07
0.04
0.55
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
659.744
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
206.8
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
1
36
29
21
42
30
7
26
47
22
23
45
3
25
27
16
24
15
33
37
39
11
13
38
32
9
44
10
43
31
17
46
12
34
35
18
2
6
14
41
19
8
20
5
28
4
40
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
19
1 -0.29
10 -0.52
11 -0.9
12 0.8
13 0.8
14 0.8
15 0.8
18 0.27
19 0.77
2 -0.29
20 1.04
27 0.36
3 -0.52
4 -0.52
5 -0.52
6 -0.52
7 -0.52
8 -0.52
9 -0.52
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
9
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
14
1 10 acceptor
1 11 cation
1 11 donor
1 3 acceptor
1 3 anion
1 4 acceptor
1 4 anion
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 7 anion
1 8 acceptor
1 8 anion
1 9 acceptor
20
0
0
0
0
0
0
0
1
1