24805450
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
27
28
29
30
31
32
33
34
8
8
8
8
8
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
3
4
5
6
6
6
7
7
7
8
8
9
9
9
10
11
12
12
13
13
14
14
14
15
15
18
19
19
20
20
10
16
11
18
17
31
16
18
7
8
12
9
21
22
10
11
14
23
24
13
15
16
25
17
26
27
28
29
17
30
19
20
32
33
34
1
1
1
1
1
1
2
2
1
1
2
1
1
1
2
1
1
1
1
1
2
1
1
2
1
1
1
1
1
1
1
2
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
27
28
29
30
31
32
33
34
-3.1543
1.6593
-0.6379
-4.375
2.4687
-0.8553
0.3368
-0.7447
0.7648
-1.9013
0.4621
-2.0598
-1.8844
1.9863
0.4949
-3.2893
-0.6765
2.6176
3.8566
4.9315
0.0868
1.1566
0.977
-0.0532
-2.1848
-2.8033
1.7688
2.2894
2.8322
1.4302
0.2799
3.8865
5.8444
4.9366
-0.2364
-0.0339
-4.1565
1.6329
-1.3853
1.4098
2.3233
-0.0336
2.622
-0.8125
-0.682
1.9304
-2.1901
3.5277
-2.0623
1.122
-2.815
-0.4926
0.2903
0.0417
3.2799
1.9349
1.7229
3.1321
2.9926
-2.7674
4.4902
3.7234
3.0756
-2.5565
-4.4198
1.0447
0.6074
-0.7152
-0.2888
0.435
0.7433
-0.7818
-1.2949
-0.1945
-0.1553
0.057
1.2761
0.0013
0.3521
-0.4681
0.2275
1.3034
0.5815
-0.5301
0.5192
-0.475
-0.2772
-1.0306
-0.6371
-0.7672
1.8602
1.8016
-0.657
0.1766
0.829
2.3368
0.7803
0.8371
0.9287
0.4987
-0.877
-1.8072
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
017A804A00000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
64.7232
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
35.547
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10411042 1 17686629351899822554
10967382 1 18192987119811005523
11112241 14 16556479760065319480
11680986 33 17979637058548927465
12035758 1 18339644537309439393
12293681 160 18269837515036123760
12788726 201 18198629826686197624
13140716 1 15601179234894048235
13149001 5 18341050812897908516
14178342 30 16680893451484654259
14790565 3 18266190447773201137
16945 1 18337660992874519339
19591789 44 18335987557910265619
20510252 161 18339090284912672626
20871999 31 18410576214271438551
20905425 154 17834403701892600668
21029758 11 18272651225342159504
21141583 151 18270402681282093500
21339142 51 18340215180055721814
22182313 1 17975403930672375895
2334 1 18192705876889155361
23402539 116 18411694370900755726
23419403 2 17559671935352911994
23526113 38 18270962349468875116
23557571 272 18269574843895408806
23558518 356 18122330531267421981
23559900 14 18412547605325496886
2748010 2 17976817910851490659
3084891 72 18339921507271949578
3250762 1 18051973911534781008
350125 39 18336275647263232169
394222 165 17605275073462597600
7364860 26 17831574280206461571
81228 2 17755577488578106979
84936 31 16842497923031996572
9709674 26 18124870419975455932
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
382.24
6.11
4.13
1.04
3.43
0.81
-0.08
-1.49
2.66
-0.79
-1.67
0.5
-0.3
1.62
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
816.7
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
209.9
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
1
6
10
8
7
11
4
5
13
9
3
15
14
2
12
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
25
1 -0.23
10 0.08
11 0.08
12 -0.14
13 -0.15
15 -0.15
16 0.71
17 0.08
18 0.71
19 -0.14
2 -0.23
20 -0.3
25 0.15
26 0.15
3 -0.53
30 0.15
31 0.45
32 0.15
33 0.15
34 0.15
4 -0.57
5 -0.57
6 -0.17
7 0.14
8 0.03
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
5
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
7
1 14 hydrophobe
1 20 hydrophobe
1 3 donor
1 4 acceptor
1 5 acceptor
6 1 6 8 10 12 16 rings
6 8 10 11 13 15 17 rings
20
0
0
0
0
0
0
0
1
3