754
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
15
8
8
8
8
8
8
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
2
3
3
4
4
5
6
8
8
8
9
9
10
10
2
5
6
7
9
8
16
10
17
18
19
9
10
11
12
13
14
15
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
8
3
9
10
11
3
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
2.2324
0.6989
-1.8549
-4.0685
2.2536
2.3325
3.2614
-1.6943
-0.3332
-2.8278
-1.7439
-0.2596
-0.1965
-2.7458
-2.8512
-2.7308
-4.0628
3.1078
3.2058
-0.0337
-0.4164
-1.4402
0.2131
0.0949
1.5019
-0.9571
-0.1191
0.415
0.7416
-0.2055
0.4124
1.4374
1.7801
0.7224
-1.7585
0.2509
0.2646
1.9483
-0.0543
-0.3902
0.2207
-0.2151
1.5576
-0.5512
-0.638
-0.3011
0.1302
0.2413
-1.3924
1.2229
-0.2357
-0.0939
1.3356
-0.0575
-1.1867
2.0089
-0.5399
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
000002F200000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
-18.6379
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
40.641
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11062470 55 7781509313571241309
12932741 1 16845293903142991119
12932764 1 17240757397778251199
14325111 11 18410295826227103221
14390081 3 17561078103408585953
20201158 50 18130231462526130782
3248919 1 18339633533624286383
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
174.43
6.07
1.11
0.87
2.3
0.01
0.28
-0.15
-0.34
-0.2
-0.1
-0.58
-0.05
0.05
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
309.841
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
113.7
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
15
28
32
13
24
29
12
11
27
2
31
21
20
26
22
30
8
7
3
18
10
5
17
4
23
16
25
9
14
19
6
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
14
1 1.51
10 0.28
16 0.4
17 0.4
18 0.5
19 0.5
2 -0.55
3 -0.68
4 -0.68
5 -0.77
6 -0.77
7 -0.7
8 0.28
9 0.28
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
8
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
4 1 5 6 7 anion
10
1
0
1
0
0
0
0
1
1