6981
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
8
8
8
8
8
8
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
2
2
3
3
4
5
5
6
6
7
7
7
8
8
9
10
10
11
7
12
8
17
10
18
9
11
19
12
20
8
9
13
10
14
11
15
16
12
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
2
7
1
9
8
13
2
1
8
2
7
10
14
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
0.2793
-2.1193
-3.8244
0.5775
3.0883
2.4428
-0.3547
-1.6025
0.7011
-2.69
1.9177
1.5841
-0.556
-1.3868
-2.352
-3.0151
-1.5011
-4.1117
3.714
1.9314
-1.2662
1.4402
-0.7303
2.2098
0.8359
-2.0454
0.013
0.1101
0.9972
-0.8465
0.2814
-0.9993
0.1467
-0.096
-1.8864
-0.6063
2.0269
0.1985
0.1101
-2.8528
0.4355
-0.1359
-0.584
0.1825
-0.5154
-0.2085
0.6413
-0.2117
0.2254
0.2682
-0.1237
0.0264
1.7106
-1.2674
0.2413
1.286
-0.6034
-0.5613
-0.6842
-0.0255
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00001B4500000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
17.943
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
45.685
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
12138202 97 17531814695624233355
12897270 3 18336826506524824093
12932764 1 17632569466027178513
13380535 76 18262799700099465274
14128692 85 18267870492928551786
14325111 11 18408605846495112689
15477762 27 18341328989392424799
16945 1 18339082712626828011
20201158 50 18336265738262061803
20645477 70 18411132516217171031
21501502 16 18337956688303252641
21501925 9 18336532838136330706
23402655 69 18411129222087628605
23552423 10 18189901924258380906
2748010 2 18338233760822258476
29004967 10 18412265034145753672
5084963 1 18201441436331005441
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
211.74
4.61
1.81
0.68
2.57
0.17
-0.03
-1.09
1.04
-0.74
-0.01
0.07
-0.02
-0.02
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
436.653
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
120.6
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2010.05.05
1
4
3
2
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
16
1 -0.36
10 0.28
11 0.09
12 0.15
17 0.4
18 0.4
19 0.45
2 -0.68
20 0.45
3 -0.68
4 -0.57
5 -0.53
6 -0.53
7 0.34
8 0.28
9 0.49
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
2.4
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
9
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 donor
1 6 donor
5 1 7 9 11 12 rings
12
2
2
0
0
0
0
0
1
8