320930
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
35
36
8
8
8
8
8
8
6
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
4
5
5
6
6
7
7
7
8
8
8
9
9
9
10
10
11
12
12
13
13
14
15
15
16
16
17
17
18
19
21
21
7
29
12
14
18
33
19
34
20
35
22
36
8
9
12
10
13
23
11
24
25
11
15
16
26
27
14
17
19
18
28
20
30
21
31
20
22
22
32
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
1
1
2
1
1
1
1
1
1
2
1
2
2
1
1
7
1
8
9
12
1
1
8
7
10
13
23
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
35
36
-0.7219
2.0697
-3.943
4.1692
-4.8583
4.4907
-0.0895
-0.0716
-0.9393
-1.3627
-1.8419
1.3249
1.163
2.1384
-2.068
-3.0051
1.3648
-3.2464
3.2437
-3.7098
2.4797
3.4134
-0.1283
-0.3421
-1.5134
1.2874
1.8742
-1.7171
-0.1861
-3.361
0.6529
2.6031
-4.869
4.86
-5.0376
4.4412
-2.9407
-1.748
2.4709
-0.283
0.9124
2.3281
-2.0807
-0.6367
-2.0503
-0.0925
-0.8866
-2.5963
0.1292
-0.453
1.0314
-0.5588
1.4477
1.3654
0.285
0.5775
2.1785
1.6006
-0.6634
-1.8459
-2.973
-3.5928
-2.724
1.6405
-2.936
-1.1748
1.9225
3.2001
2.3882
0.3759
1.8589
3.2156
-1.4694
0.5962
-0.654
1.4096
1.4528
0.5665
-0.5156
-1.0925
0.7787
-0.5282
0.5182
-0.276
-0.6727
0.1503
-0.9357
1.1976
-1.1101
-0.264
0.5839
0.7989
-0.6948
0.1602
-2.1884
1.6733
0.9095
0.1804
-1.2192
-1.7623
-2.2809
2.0173
-1.7796
-1.0445
-0.3742
1.5975
1.3327
0.1716
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0004E5A200000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
71.7683
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
56.162
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10871710 139 17616266109505913685
10948715 1 18411133636591270138
11370993 70 18408599245304751049
11640471 11 17846771880343778415
12035758 1 18268429040999970010
12251169 10 18041000673651426721
12363563 72 10953451946841257801
12390115 104 18124045769586749996
12633257 1 18040158409221668609
12670546 177 12391508689588097064
12788726 201 17693384751134539575
12892183 10 17822012037958770953
13134695 92 17762052147176411535
13140716 1 18334847342956390842
13544653 18 10953456340677067428
13583140 156 17241028964270723525
14026960 21 18335145297390339177
14223421 5 18261403234416948059
14790565 3 17970356038862717292
15209294 21 18195521713473125936
15342168 16 18272377468621743705
1601671 61 18263089833983173046
16945 1 18187370947254662255
1813 80 12901550113279094899
18186145 218 18130515132362660671
20157964 124 18267017264096535957
20361792 2 12324242797341684371
21452121 103 18264493888904739081
21475661 188 18044649802779349965
21524375 3 18341053011931654927
21713013 43 11959730456376161097
21731228 192 18409732897447980851
21756936 100 18124317361991470948
23184049 59 18336538309934968158
23419403 2 15363291600885708171
23559900 14 18122065304252666963
2748010 2 17903623104300518518
2838139 119 15697419140434682232
474 4 18342173307048445217
49207404 50 18261127252777119329
495365 180 18198328573089800149
5939293 188 18046903779808586092
633830 44 17631748062364586613
7097593 13 17968370247399207056
7364860 26 18269002989699523959
7808743 9 18195813101065803928
7970288 3 11314305065997895905
81228 2 17621324962341891015
84936 31 17773035259015200623
90316 7 16805322163407385333
9862522 239 18262222400307023212
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
417.53
7.49
2.91
1.25
0.88
0.73
0.03
-5.65
3.39
-0.51
-0.67
0.28
0.14
0.08
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
948.415
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
218.5
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2010.05.05
1
2
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
31
1 -0.68
10 -0.14
11 -0.14
12 0.28
13 -0.14
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 0.08
19 0.08
2 -0.36
20 0.08
21 -0.15
22 0.08
28 0.15
29 0.4
3 -0.53
30 0.15
31 0.15
32 0.15
33 0.45
34 0.45
35 0.45
36 0.45
4 -0.53
5 -0.53
6 -0.53
7 0.28
8 0.29
9 0.14
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
0.6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 donor
1 4 donor
1 5 donor
1 6 donor
5 7 8 9 10 11 rings
6 10 11 15 16 18 20 rings
6 13 14 17 19 21 22 rings
6 2 7 8 12 13 14 rings
22
2
2
0
0
0
0
0
1
693