60196423
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
16
8
8
8
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
1
1
1
1
2
5
5
5
5
6
6
7
7
7
8
8
8
9
10
10
11
11
11
12
13
13
14
15
15
16
16
17
17
17
18
2
3
4
12
34
6
7
19
20
9
13
11
21
22
9
10
12
23
14
15
17
24
25
16
14
26
27
18
28
18
29
30
31
32
33
1
2
2
1
1
1
1
1
1
2
1
1
1
1
1
2
1
1
1
1
1
1
1
2
2
1
1
2
1
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
25
26
27
28
29
30
31
32
33
34
-1.9522
-1.0954
-3.3042
-1.1789
2.797
1.4658
3.6164
-0.8983
0.3612
-1.0397
4.9935
-2.0207
1.3268
0.0828
-2.2995
-3.2648
5.8142
-3.404
2.6657
3.3579
3.071
3.7373
0.5512
4.8805
5.5368
2.18
-0.0025
-2.4315
-4.1499
5.3127
6.794
5.9736
-4.3723
-0.1552
2.1174
2.6653
2.6298
2.3512
-0.2035
-0.7741
0.1804
-0.4562
0.0665
-1.851
0.7268
0.3749
-2.1456
-2.682
-2.3731
-0.1611
1.0671
-1.5326
0.6754
-0.9281
0.9308
-0.6975
1.125
1.6249
-0.0135
-2.8105
-3.757
-3.4421
0.4553
1.8276
1.4575
0.1806
-1.9499
2.3747
0.1701
-1.1062
0.0342
1.3757
0.9317
0.5752
-0.3097
0.0976
0.4331
-0.0965
0.0664
-0.0492
0.3843
0.0504
-0.4322
-0.3832
-1.1675
-0.5742
1.5762
1.5364
-0.8962
-0.9572
0.5559
0.6847
0.6651
0.4901
-0.0947
-0.5864
-0.507
-1.7745
-0.8751
-1.7896
-0.8349
-1.1551
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
0396864700000002
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
37.6533
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
35.604
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10411042 1 17834393801598266735
10498660 4 18409158918229533676
10670039 82 18333456452458195324
10756046 5 18270965618419561534
10871710 139 18334017206802645940
10967382 1 17549252636982739139
12173636 292 18411691093666641902
12186901 62 18202004339182191702
12390115 104 18201170849196883481
12954195 1 18272662233717307422
13027679 85 18267577082649045895
13140716 1 18194674006839755563
13994607 96 17386871532854431880
14142880 1 18187363212134477029
14739800 52 18121762080194858728
14787075 74 17823702056493757843
14790565 3 18412272748324469785
15342168 16 18122344575700450477
16945 1 18270101488147749059
20300324 65 18340490057920402836
20510252 161 18342174483547815642
20671657 1 17905895773117785838
20871999 31 18343023315604918904
21029758 27 18191023606876772811
21501502 16 18267010661882436795
2297311 6 18271253836362772326
23114952 82 17916313731774972326
2334 1 17834942445394627859
23366157 5 18043809776064911058
23402539 116 18341044233071327742
23557571 272 18272942647705324868
23558518 356 18120645843178532451
23559900 14 18200592622819873352
238 59 16892263618611683957
2748010 2 17981318994002792915
350125 39 18123751950493923803
474 4 17458630047034379654
9981440 41 18335136505809212554
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
356.67
8.19
3.2
0.95
13.99
0.81
0.01
2.91
-2.62
-2.95
-0.03
0.4
0.3
-0.86
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
745.21
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
202.9
Conformer
RMSD
7
2012.05.21
0.6
Diverse Conformer
ID List
6
2012.05.21
2
20
8
7
15
17
21
1
13
14
4
18
11
19
5
12
3
16
6
9
10
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
20
1 1.49
12 -0.01
13 -0.15
14 -0.15
15 -0.15
16 -0.15
18 -0.15
2 -0.68
23 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.65
33 0.15
34 0.5
4 -0.65
5 0.14
6 -0.14
9 -0.15
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
4
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
7
1 17 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
4 1 2 3 4 anion
6 6 8 9 10 13 14 rings
6 8 10 12 15 16 18 rings
18
0
0
0
0
0
0
0
1
1