61016
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
8
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
2
2
2
2
3
3
3
4
4
4
5
5
5
6
6
7
7
8
9
9
9
10
10
10
8
3
4
11
12
5
8
13
6
14
15
16
17
18
7
19
9
10
20
21
22
23
24
25
26
2
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
3
2
5
8
13
3
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
2.771
0.7675
2.091
-0.2331
3.0241
-1.5419
-2.7431
2.8312
-3.9531
-3.0136
0.9569
0.3229
1.881
0.1589
-0.3479
3.9666
3.2696
2.5644
-1.4767
3.5084
-4.7198
-4.3751
-3.7194
-3.7237
-2.1276
-3.455
1.6373
-0.4296
-0.6861
0.3561
-1.5455
0.5305
0.0345
0.5936
0.2798
-0.7706
0.1157
-1.3935
-1.2037
1.3571
-0.136
-1.7352
-1.0508
-2.5127
1.1141
0.5151
0.8174
-0.6716
0.8755
-0.2395
-0.9841
-1.7356
0.0553
0.4987
-0.2367
-0.3566
0.6131
0.3616
0.0095
-0.5858
0.8708
-1.2299
1.4329
0.7797
-1.1805
-0.5715
-1.325
0.0876
1.5595
0.8413
1.2791
-1.4546
0.3031
1.2108
1.7595
-1.8726
-1.8291
-0.958
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0000EE5800000002
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
8.3978
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
20.298
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10857977 72 16200144409137399183
12932764 1 18411982451088748517
13296908 3 17240482490059763031
14325111 11 18408605863827871755
18186145 218 17095521756046147033
190213 19 17346600763818971997
19422 9 18201999936793415983
20279233 1 17095237034126986075
20645477 70 18261103037599030183
20871998 22 18123751942389526174
22169311 21 17458340853505838899
22485316 2 18187086174370510443
3248919 1 17489584541539637485
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
199.93
7.01
1.26
0.97
2.44
0.04
0.11
-0.34
-0.44
-1.26
-0.04
0.56
-0.15
-0.75
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
366.999
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
127.2
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
2
38
47
26
46
30
9
50
23
51
4
43
44
49
7
29
6
45
24
3
11
13
16
48
32
37
39
14
17
41
25
12
42
33
40
35
22
52
20
36
5
19
10
34
27
8
18
21
15
31
28
1
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
10
1 -0.57
10 0.14
19 0.15
20 0.06
3 0.06
4 0.14
6 -0.29
7 -0.28
8 0.45
9 0.14
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
4
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
4
1 1 acceptor
1 5 hydrophobe
3 7 9 10 hydrophobe
4 2 3 4 6 hydrophobe
10
1
0
1
0
0
0
0
1
2