21648
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
8
8
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
3
3
3
4
4
4
5
5
6
6
7
7
8
9
9
10
10
12
12
12
8
11
24
4
5
13
14
8
15
16
6
7
9
17
10
18
12
11
19
11
20
21
22
23
2
1
1
1
1
1
1
1
1
1
2
1
1
1
2
1
1
2
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
3.8728
-4.404
1.0858
1.9629
-0.3803
-1.0461
-1.0411
3.4452
-2.4034
-2.3984
-3.0796
4.3862
1.3149
1.3186
1.7576
1.7517
-0.5279
-0.5188
-2.9225
-2.9196
5.4206
4.2133
4.2253
-4.7122
0.0829
-0.0333
0.0474
-0.0178
0.0258
1.222
-1.1904
-0.0059
1.202
-1.2106
-0.0143
-0.108
0.9529
-0.7901
0.8381
-0.935
2.1742
-2.1273
2.1409
-2.1612
-0.086
-1.0493
0.7374
0.8812
1.0071
-0.522
0.7764
-0.4725
0.4295
0.2079
0.3373
-0.1427
-0.1131
0.0162
-0.2091
-1.315
1.3539
1.4473
-1.1261
-1.0347
0.2783
0.509
-0.2865
-0.0574
-0.961
-1.8424
-1.9883
-0.6436
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0000549000000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
22.6448
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
15.223
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11062470 55 16702301260678301347
13024252 1 17458347450965735731
13296908 3 17418095403919734704
14911166 2 18410002252723139253
14943859 89 16153707635012977873
14993402 34 18040155119208212701
15775835 57 17022905661672649502
18186145 218 18060140907986172528
200 152 15985105188993897518
20201158 50 17989209243693108750
20279233 1 17917712413902797498
20281407 28 18060142063184766298
20645476 183 17748827449108913763
20645477 70 16773802463763386438
21119208 17 18186240632173725686
22485316 2 16487252175089846870
22926399 37 16588029025703968197
23048698 100 16660362567549286176
23402539 116 18340475712508146829
23557571 272 18130235864857222092
23559900 14 18342175579550180042
2748010 2 18048866692149166883
4175511 318 18187076256905902423
57812782 119 18202562882546549012
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
235.22
7.96
1.11
0.94
4.71
0
-0.05
-0.11
-2.14
-0.88
0.04
0.81
-0.01
0.09
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
479.465
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
136.9
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
5
4
2
6
8
10
3
12
7
9
11
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
17
1 -0.57
10 -0.15
11 0.08
12 0.06
17 0.15
18 0.15
19 0.15
2 -0.53
20 0.15
24 0.45
3 0.14
4 0.06
5 -0.14
6 -0.15
7 -0.15
8 0.45
9 -0.15
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
3
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
3
1 1 acceptor
1 2 donor
6 5 6 7 9 10 11 rings
12
0
0
0
0
0
0
0
1
6