637563
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
8
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
2
3
3
4
4
5
5
6
7
8
8
9
9
10
10
10
11
11
11
5
11
3
4
8
6
12
7
13
6
7
14
15
9
16
10
17
18
19
20
21
22
23
1
1
2
1
1
1
1
2
1
2
1
1
1
2
1
1
1
1
1
1
1
1
1
8
2
16
9
17
10
2
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
3.2018
-0.8635
-0.419
0.0582
1.8689
0.9473
1.4244
-2.2879
-3.2833
-4.7361
4.0892
-1.0982
-0.2705
1.2884
2.0853
-2.5559
-3.0689
-5.1869
-5.2504
-4.9044
4.0173
3.9437
5.1083
0.5781
-0.2451
1.077
-1.2906
0.3081
1.3536
-1.014
-0.5338
0.3242
-0.0196
-0.5379
1.9221
-2.3272
2.3852
-1.8731
-1.5394
1.3301
0.0874
0.6586
-1.0454
-1.1537
-1.1231
-0.1391
0.0532
-0.0982
-0.1021
-0.0432
0.0038
-0.0512
0.0078
-0.152
0.1679
0.1062
0.1079
-0.1641
-0.038
-0.059
0.0493
-0.4697
0.5163
1.0975
-0.5815
-0.2366
-0.7951
1.0222
0.1425
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0009BA7B00000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
34.9657
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
10130415 120 18334855030562897784
10219947 1 18409451388100858893
11062470 55 14045743724844365249
11401426 45 18343013402276898892
11471102 20 18409726266044778285
12032990 46 18409453561554920174
12932764 1 16153973759628905491
13380535 76 18411702093030758207
13690532 89 18410011026629304698
14325111 11 18339079392664639317
14993402 34 18342740727704041135
16945 1 18335406980925615396
18511873 20 18343301500156548493
193761 8 17689997838830058406
20201158 50 18333733507280548707
20645477 70 18337947866984187591
20871998 22 18198628718036281934
23235685 24 18410568504778462698
23402539 116 15985099692016241233
23402655 69 18341321198965315413
2748010 2 18122339073720016468
366044 4 18411699902328256026
528886 8 18412258454234919475
53655031 270 18341332210332852377
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
220.51
7.12
1.24
0.62
3.28
0.06
0
-0.35
-0.52
-0.38
0.02
0.04
-0.01
-0.05
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
449.083
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
129.6
Conformer
RMSD
7
2009.12.11
0.4
Diverse Conformer
ID List
6
2010.05.05
1
2
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
17
1 -0.36
10 0.14
11 0.28
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
2 0.03
3 -0.15
4 -0.15
5 0.08
6 -0.15
7 -0.15
8 -0.18
9 -0.29
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
3
1 1 acceptor
1 10 hydrophobe
6 2 3 4 5 6 7 rings
11
0
0
0
1
1
0
0
1
1