439378
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
8
8
7
7
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
4
4
4
5
5
5
6
6
6
6
7
7
8
8
8
11
11
11
12
12
12
9
10
26
10
9
11
18
7
19
20
7
8
13
14
10
15
9
16
17
12
21
22
23
24
25
2
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
7
5
6
10
15
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
-1.9675
2.538
3.2894
-2.5201
3.0743
0.765
2.2005
-0.2156
-1.6468
2.7446
-3.9395
-4.3223
0.7301
0.4288
2.2638
-0.1834
0.0483
-2.1585
2.7551
2.9947
-4.1984
-4.4571
-4.1464
-3.8813
-5.4067
2.8796
-1.2196
1.811
0.5191
0.9348
-1.6915
-0.8902
-0.547
0.2576
-0.1177
0.6161
0.8453
-0.5178
-1.1553
-1.7779
-0.3053
0.555
1.1288
1.8119
-2.4958
-1.9654
1.6338
1.0529
-1.3272
-0.7321
-0.5198
2.5595
0.3554
-0.3931
1.3121
-0.3144
-0.3202
-0.177
-0.5902
-0.4267
-0.0816
0.2196
-0.0611
0.4773
0.8888
-0.7293
-1.6565
-1.4815
0.1832
-0.6776
-0.8595
0.6589
0.6521
-1.0026
-0.2389
1.4563
0.6475
0.1411
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0006B45200000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
17.2395
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
35.58
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10608611 8 18409166593415388269
12162725 195 18131073684311911657
12251169 10 18187076282607069016
12932764 1 17704070728513857151
13296908 3 18409172099558037503
14325111 11 18410295800546963751
15775835 57 17346309431929344276
18186145 218 18341055103717611813
190213 19 18408603647888556069
20528008 55 18411418414867199855
20645477 70 18201999876579647111
3248919 1 18335693979161749014
449060 50 18410576222908800085
449060 62 18272939344585460020
522135 26 9511466623520962805
69090 78 18413103970588125439
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
219.38
7.79
1.42
0.8
4.52
0.03
-0.13
0.57
-1.17
-0.81
0.1
-0.38
0.05
0.5
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
416.754
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
134.6
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
26
11
15
32
44
35
12
27
29
17
19
34
16
7
42
24
5
38
6
13
31
2
43
21
18
41
14
23
22
40
10
9
28
39
30
25
33
4
37
8
20
36
3
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
14
1 -0.57
10 0.66
11 0.3
18 0.37
19 0.36
2 -0.65
20 0.36
26 0.5
3 -0.57
4 -0.73
5 -0.99
7 0.33
8 0.06
9 0.57
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
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
3 2 3 10 anion
12
1
1
0
0
0
0
0
1
2