187
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
7
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
3
1
1
1
2
3
3
3
3
4
4
4
5
5
5
6
6
6
7
7
7
8
8
9
10
10
10
8
9
9
4
5
6
7
8
11
12
13
14
15
16
17
18
19
20
21
22
23
10
24
25
26
1
1
2
1
1
1
1
1
1
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
1.488
2.7234
-2.1928
-0.9044
-2.2148
-3.3853
-2.2666
0.2808
2.6437
3.828
-0.909
-0.8924
-1.9631
-3.2275
-1.5236
-3.3493
-4.3038
-3.317
-2.0785
-1.5472
-3.2743
0.2952
0.3009
3.8072
3.8223
4.7469
-0.6322
1.3199
-0.0171
-0.8267
0.8556
-0.9624
0.865
0.1183
0.0989
-0.8193
-1.455
-1.4893
0.2385
1.2568
1.6946
-1.5831
-0.3682
-1.5838
0.2479
1.684
1.2905
0.7486
0.7512
-1.4432
-1.4387
-0.2262
0.0086
-0.003
-0.0025
0.0274
-1.2492
-0.0238
1.2355
0.0172
-0.0012
-0.0089
0.9261
-0.8466
-2.1168
-1.3612
-1.1381
0.8765
-0.0405
-0.9217
2.119
1.1609
1.2864
-0.8759
0.909
-0.9059
0.8916
-0.0182
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
000000BB00000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
26.7784
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
10.148
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
12162725 195 18202005429956172344
12932764 1 18040152898826178066
14144814 61 18341894061186154498
14325111 11 18411138047638662602
14390081 3 17967807241168203093
15310529 11 17060345097781979727
18186145 218 18411703166835346586
190213 19 18131349700379823314
21028194 46 18334858324644649030
23402539 116 17703781510043434285
3248919 1 18060699472630265398
5084963 1 18334857242370717793
57812782 119 18259697917346057542
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
189.08
6.52
1.17
0.92
3.59
0.09
-0.01
-0.75
-0.02
-0.08
0
-0.76
0.28
-0.01
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
343.947
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
123.6
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
11
9
5
4
10
8
7
6
3
2
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
10
1 -0.43
10 0.06
2 -0.57
3 -1.01
4 0.5
5 0.5
6 0.5
7 0.5
8 0.28
9 0.66
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
2
1 2 acceptor
1 3 cation
10
0
0
0
0
0
0
0
1
1