60210722
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
8
7
7
7
7
7
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
2
3
3
4
4
5
5
6
6
6
7
7
8
9
9
10
11
11
11
12
12
12
13
13
14
14
15
15
16
16
17
18
3
8
9
7
11
5
8
18
31
18
32
33
10
12
10
13
14
19
20
21
22
23
24
25
15
26
16
27
17
28
17
29
30
2
1
1
1
1
1
1
2
1
1
1
1
1
2
1
1
2
1
1
1
1
1
1
1
1
1
1
2
1
2
1
1
1
1
4
-1
5
8
10
2
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
24
25
26
27
28
29
30
31
32
33
2.3424
-0.988
-2.294
-0.0168
1.1853
3.4738
-3.0849
-0.9817
0.1628
-2.3704
-2.8105
-4.5537
0.9372
0.521
2.0698
1.6535
2.4279
2.3262
-2.6844
-2.1379
-3.7789
-2.933
-5.06
-4.9856
-4.7716
0.6658
-0.072
2.6721
1.9331
3.3099
1.2349
3.4359
4.3899
3.1638
-0.2433
-0.6125
2.0047
1.4227
1.3537
0.5392
1.1566
-1.0529
1.6671
-1.9041
0.4787
-0.9334
-1.9696
-1.7306
-2.7668
-2.6473
2.0739
2.6949
-2.7142
-2.117
-1.9332
-0.0234
1.4807
-0.0657
-0.2299
-2.0688
-1.6382
-3.4798
-3.2677
0.6054
0.4538
1.7024
-0.4569
0.1774
-0.0888
0.3519
0.5521
0.3904
-0.1902
0.2071
0.0091
-0.0223
0.3313
-0.4259
-1.145
0.9974
-1.3107
0.8318
-0.3222
0.1136
-0.0381
0.0328
-0.1331
1.419
0.4045
-0.5211
-1.3503
-1.9282
1.9028
-2.2097
1.6019
-0.451
1.1466
0.8572
0.129
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
0396BE2200000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
80.05
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
30.498
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10967382 1 18410854347805608649
10989021 7 18197494030525715433
11578080 2 17314773110466843006
11680986 33 18408891737231012171
12553582 1 17979080383785708435
12592029 89 18409447020108810288
13140716 1 18053100911423159409
15475509 8 17196034552403498973
15536298 74 18272368629204489001
16945 1 18194406584932636019
19591789 44 17979355583672677443
19868273 325 17835525920711842046
20600515 1 17479723923714573280
20645476 183 17755869962908436884
20645477 70 18341887464480209589
20671657 53 18124030131214731735
20691752 17 17968945158647046457
20905425 154 18271527507246834076
21501502 16 18271806783558926665
21524375 3 18197775711824477504
22112679 90 17692548718617547624
22344851 341 18411142458549022283
23366157 5 18187365410956966756
23419403 2 17617714011685099578
23557571 272 17697878077748900230
23559900 14 18340480054578021727
23728640 28 17836349816352317000
2748010 2 18336557096169581987
42630746 31 18412260640884917457
43471831 8 18265327494110508987
5262128 65 17915197727219195286
6138700 20 18411985733372028086
7364860 26 18341330011341264646
81228 2 17336191463700083426
81539 233 18336822086681963709
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
339.66
5.65
3.55
0.94
4.63
1.27
0.13
-0.04
0.71
-3.3
-0.36
-0.44
-0.38
0.25
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
717.774
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
190.3
Conformer
RMSD
7
2012.05.21
0.6
Diverse Conformer
ID List
6
2012.05.21
1
3
4
2
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
27
1 -0.57
10 -0.14
11 0.37
12 0.14
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.69
19 0.15
2 -0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.47
30 0.15
31 0.37
32 0.37
33 0.37
4 -0.51
5 -0.37
6 -0.8
7 -0.04
8 0.49
9 0.1
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
3
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
6
1 1 acceptor
1 5 donor
1 6 donor
3 2 4 8 cation
5 2 3 7 8 10 rings
6 9 13 14 15 16 17 rings
18
0
0
0
1
1
0
0
1
3