51374296
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
37
38
39
8
8
8
7
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
1
1
4
1
1
1
2
2
3
3
4
4
4
4
5
5
5
6
6
7
7
7
8
8
8
9
9
10
10
10
11
11
11
12
12
12
13
13
14
14
15
16
16
6
34
15
38
17
39
5
7
19
20
6
8
18
9
21
10
11
22
12
23
24
13
14
28
29
30
25
26
27
31
32
33
15
35
16
36
17
17
37
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
2
1
2
1
1
5
4
6
8
18
1
1
6
1
5
9
21
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
37
38
39
-1.0518
3.6551
4.358
-2.1256
-1.7693
-0.6772
-2.7482
-3.0491
0.6715
-3.5796
-1.6445
-2.8341
1.5588
1.0237
2.7983
2.2634
3.1506
-1.3616
-1.3102
-2.76
-0.5475
-3.4121
-3.4801
-3.8162
-0.9431
-1.0707
-2.0713
-2.9655
-4.3766
-4.0518
-2.21
-2.3627
-3.796
-1.8461
1.2815
0.3629
2.5268
3.2432
4.4273
-1.1687
-1.0284
1.2212
0.6965
-0.6534
-1.254
1.5989
-1.4994
-0.5944
2.6348
2.2325
-2.8549
-1.117
0.535
-0.51
1.1419
0.6195
-0.5156
1.1754
0.5627
-2.3209
1.0196
-1.6575
-0.9783
2.7978
1.49
2.93
3.2254
2.1581
3.3263
-3.5108
-2.7415
-3.3582
-1.7146
-1.9955
0.9545
2.019
-1.8066
1.9863
2.1038
-1.5563
-0.0829
0.3607
-0.1819
0.7297
-0.6373
-0.2781
0.5106
0.1021
-1.4688
-0.9411
-0.4304
1.2494
-0.6327
1.0472
0.1062
-1.19
0.7565
1.1611
0.5177
-1.2845
0.7178
-0.8598
-0.8447
-2.0311
-2.198
0.791
0.6832
-0.6038
-0.3281
-1.9223
-1.0839
2.2286
-1.0082
2.0025
1.6323
-1.9694
0.5136
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2010.09.21
030FE8D800000002
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
38.4368
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
45.68
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10498660 4 18041832905576114013
11715629 250 18334854991660207212
11759241 127 18054219110036525444
12173636 292 18270391669197294109
12670546 56 17823115957056643904
12932764 1 18410863143956958626
13764800 53 17531261529885692353
14386348 128 18190175677058284949
15775835 57 18188770518388217505
16945 1 18127411142254707770
17134986 127 18048023074467366181
17357779 13 18125983091831173495
17357990 137 16733270053979026420
18186145 218 18341619153129958840
18522851 268 18202282545419777958
19433438 38 18272651294330265334
20671657 1 17973997358657400979
21501502 16 18335126575464638738
21524375 3 17972033639733231179
21713013 43 17917159393560389150
22802520 49 18130782352163801616
23114952 82 18269854068198538572
23402539 116 18189884499481323279
23557571 272 18266731562265065095
23559900 14 18129379303309607174
25 1 18194405485136041745
2637199 183 17983299218750096865
4028521 119 18260255340061613277
465052 167 14044055025994227407
57210444 14 18057609750746645935
6442390 28 18115603551841339587
7399639 24 17770763908525824728
81228 2 18261950860100981283
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
327.26
6.76
2.73
1.38
3.18
0.15
0.2
1.68
-1.83
-3.53
-0.71
0.19
-0.12
0.55
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
657.089
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
193.6
Conformer
RMSD
7
2010.09.21
0.6
Diverse Conformer
ID List
6
2012.02.08
2
25
5
36
30
4
40
19
16
45
37
32
21
41
38
3
15
17
22
46
20
39
48
10
11
42
34
18
29
35
9
31
23
47
13
33
6
12
44
26
43
14
7
24
1
27
28
8
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
21
1 -0.68
13 -0.15
14 -0.15
15 0.08
16 -0.15
17 0.08
19 0.45
2 -0.53
20 0.45
3 -0.53
34 0.4
35 0.15
36 0.15
37 0.15
38 0.45
39 0.45
4 -0.91
5 0.5
6 0.42
7 0.5
9 -0.14
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
9
1 1 acceptor
1 1 donor
1 12 hydrophobe
1 2 donor
1 3 donor
1 4 cation
1 4 donor
3 7 10 11 hydrophobe
6 9 13 14 15 16 17 rings
17
2
2
0
0
0
0
0
1
10