59894510
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
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
1
1
2
3
3
3
3
4
4
4
5
5
6
6
6
7
8
8
9
9
10
10
10
11
12
12
13
13
14
14
16
17
17
17
15
33
15
4
5
18
19
10
15
20
7
9
7
8
13
21
11
12
11
22
23
24
25
26
14
27
16
28
16
17
29
30
31
32
1
1
2
1
1
1
1
1
1
1
2
1
1
2
1
1
1
1
2
1
1
1
1
1
2
1
2
1
1
1
1
1
1
1
4
3
10
15
20
3
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
2.8795
3.6338
2.3914
3.3164
0.9394
-1.1858
0.1823
-1.7945
0.3409
4.753
-1.0172
-3.1628
-1.9632
-3.9198
3.2997
-3.3213
-5.3718
2.6626
2.5649
2.9482
0.6573
0.9203
5.1745
4.7917
5.3963
-1.4639
-3.6411
-1.5164
-3.9009
-5.7162
-5.5742
-5.9586
2.8751
1.5375
1.8501
-0.8902
-0.4237
-0.8706
0.3109
0.2763
-0.8341
-1.9965
-0.9189
-1.9798
-0.7996
1.4565
0.3473
1.0947
1.4732
0.3669
-1.9155
-0.2911
-0.8267
1.1522
-2.8952
-0.5683
-2.0129
-0.5477
-2.8712
-1.6757
2.3479
2.3719
1.3842
-0.2346
-0.0315
2.5172
1.5884
-0.529
-0.8522
0.293
-0.5112
-0.4366
-0.7517
0.1304
0.0464
0.1103
0.3657
0.4456
-0.6719
0.2051
0.3744
-0.3525
0.5458
-1.1393
-1.7565
1.2457
-1.1903
0.241
-0.8382
0.1188
0.9153
0.8013
0.8804
-1.1073
-0.5464
0.7608
1.4386
-0.2878
1.6382
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
0391EAEE00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
42.4074
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
30.531
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10608611 8 18410572855601556164
10646746 165 18408604734156553390
11132069 177 18333173869010546239
11543360 7 16702013201864853319
12119455 92 17917990559710310838
12236239 1 16370732508357356238
122479 349 18411701018982732234
12251169 10 18259702298534485470
12403259 226 18190738626916254260
12403259 415 18335135358509345749
12596602 18 16226056620949217689
12824470 246 14853030562716074659
13081056 2 18411702066996677733
13140716 1 18116445906539238059
13533116 47 17096078096192840531
13583140 156 16226590983790006797
14787075 74 18342173410396542681
15196674 1 18408888472544131767
15295992 7 18130781300313325026
16945 1 18114196211270246327
17804303 29 18334298622150850774
17834072 33 17632571674231134629
18186145 218 18343304729945555494
19862831 5 13398633857045501772
20528008 55 18410854369443903999
212847 35 18342178869073356544
21524375 3 18413388713465301062
22854114 59 18410014316948676357
23402539 116 18334009493684876023
23557571 272 18198637711697845271
23559900 14 18410018732243856166
2748010 2 17898860045804454047
351380 180 18412822465013568786
3524813 1 18412256207967289944
4072396 5 17604139355730046523
4463277 69 12324237239506187377
474 4 18343866631958799985
5104073 3 18409450322964963515
5374978 207 18186803582111471913
53812653 166 18410011000849035855
6333272 397 18335422369693372564
69090 78 18342736321384476951
7364860 26 18122342380682109310
7808743 9 18121220050531217756
90316 7 16805316665659238517
9999458 23 18040437685655411558
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
338.11
9.2
1.93
0.92
0.7
0.04
0.12
-2.32
1.74
-0.58
0.08
-0.33
-0.21
0.64
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
722.379
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
189.3
Conformer
RMSD
7
2012.05.21
0.6
Diverse Conformer
ID List
6
2012.05.21
1
5
8
15
19
10
12
14
17
7
13
20
6
18
2
3
16
11
9
4
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
21
1 -0.65
11 -0.15
12 -0.15
13 -0.15
14 -0.14
15 0.66
16 -0.15
17 0.14
2 -0.57
21 0.15
22 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.14
33 0.5
4 0.06
5 -0.14
7 -0.15
9 -0.15
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 10 hydrophobe
1 2 acceptor
3 1 2 15 anion
6 5 6 7 8 9 11 rings
6 6 8 12 13 14 16 rings
17
1
0
1
0
0
0
0
1
1