44370379
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
16
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
2
2
3
4
4
4
5
5
6
6
6
7
7
7
8
8
9
9
9
11
11
11
5
8
10
24
10
5
6
16
7
12
8
10
13
9
14
15
17
18
11
19
20
21
22
23
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
5
1
4
7
12
3
1
6
4
8
10
13
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
-0.1942
3.5852
2.0283
-0.009
-0.956
1.332
-2.2867
1.4119
-2.9564
2.317
-4.2722
-1.1089
1.5114
-2.1442
-2.962
-0.165
1.5439
2.2204
-3.1419
-2.3095
-4.1161
-4.7368
-4.9733
4.248
-2.2745
0.3426
1.9123
0.3442
-0.7624
-0.2359
-0.4796
-1.4814
0.7673
0.8014
1.0659
-0.9233
-0.4661
-0.3456
-1.3355
1.0734
-1.2436
-2.149
0.6306
1.6447
1.2454
1.9588
0.2324
1.0097
-0.2041
0.1287
-0.4261
0.2651
0.4671
0.4232
-0.2157
-0.4476
0.3585
-0.0068
-0.3423
1.5409
1.482
-1.2968
-0.0872
0.9598
-1.5086
-0.1355
1.4303
0.2502
-1.4109
0.0876
-0.2323
-0.1505
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
02A509CB00000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
7.8538
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
35.576
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10149128 76 18410857706422450901
11031198 65 18272655636441883811
11769659 78 11167677459565795724
12932764 1 16916775272116536691
13380535 76 18411699885211664395
13618510 140 18411421691774512709
14325111 11 18411138056365760315
14897335 6 18342171159480479023
15775835 57 18334575750182612901
170605 34 18334294236915141635
18186145 218 18271537402972549823
20281407 28 10015591605349951223
20606313 2 18338515244520960941
20645477 70 18127970815807757695
20653085 51 18336556026400738202
21028194 46 18339928224247041403
21040471 1 18270398411863217626
21499 59 18411975862946396663
21524375 3 18409163333524544059
231179 274 18040991800481166917
23235685 24 18411975866777120641
23402539 116 18272641368244139044
23402655 69 18200585892316262493
23552423 10 18198625441308459787
23559900 14 17917155005064025048
25 1 18411703149433983255
2748010 2 18341067283897236295
305870 269 18261670393967240691
528886 8 18412821386955646195
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
213.5
5.83
1.97
0.71
3.89
0.66
0
-3.45
-0.45
-0.57
-0.29
0.07
0.03
0.03
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
403.449
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
133.5
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
35
5
38
27
30
29
36
32
13
7
28
37
34
14
19
9
21
24
20
33
17
22
31
23
26
2
15
6
11
18
25
10
4
16
12
8
3
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
10
1 -0.46
10 0.66
16 0.36
2 -0.65
24 0.5
3 -0.57
4 -0.9
5 0.5
6 0.33
8 0.23
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
7
1 11 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
3 2 3 10 anion
5 1 4 5 6 8 rings
11
2
1
1
0
0
0
0
1
1