5287686
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
16
8
8
8
8
8
7
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
5
-1
1
1
2
2
3
3
4
5
6
7
7
7
8
8
8
9
9
10
10
11
11
11
12
12
13
13
13
14
14
14
16
16
16
17
17
17
8
9
12
35
15
36
15
18
18
9
10
22
10
13
14
11
19
15
20
12
18
21
16
17
23
24
25
26
27
28
29
30
31
32
33
34
1
1
1
1
1
1
2
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
9
1
7
11
19
1
1
10
7
15
8
20
2
1
11
9
12
18
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
-0.2317
2.1564
-3.8916
-3.1158
2.4914
1.7385
-0.7406
-1.9451
0.3892
-1.7154
1.4998
2.6478
-2.5666
-2.7445
-2.9575
3.7144
3.32
1.9513
0.7503
-1.3314
1.0693
-1.1694
-2.5262
-2.0502
-3.623
-2.3229
-2.7896
-3.7801
4.4973
3.2736
4.1927
4.013
3.9155
2.6092
2.9005
-4.715
1.7691
2.1332
-0.5396
-2.0488
-1.8131
-2.5069
-0.8551
1.2266
0.0666
-0.2117
-0.2084
0.8353
2.1126
1.3312
-1.0461
0.4909
0.9209
-1.6567
-0.0287
-0.2388
-0.1978
-0.9952
3.1714
2.0085
1.8796
0.7237
2.3681
1.0037
1.2578
0.4601
-0.4736
1.7726
0.0401
1.1195
2.7589
-1.0727
0.5151
-0.6153
-1.1442
0.3779
1.1466
-0.8959
0.5576
0.1716
0.7193
-0.3277
-0.2901
-0.2748
-0.9081
1.4782
-0.3026
-1.323
1.1019
0.0134
1.7485
-1.3568
-1.3032
1.473
-0.6239
-1.8693
-1.0718
2.2865
1.8336
1.3325
-1.3545
-2.3261
-1.1257
1.1225
1.3526
1.9085
-0.5944
-1.1414
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0050AF0600000002
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
59.5003
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
66.081
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10756046 5 18337393716748310238
10922523 26 18189899699396905653
11132069 177 18340486763432768481
12173636 292 17916872313989181409
12553582 1 18200027477595279943
12932764 1 18336837385371283152
13140716 1 18268712710140018571
13296908 3 17418375791942886192
13380535 21 18341346491146545281
13538477 17 17773890709025875209
13693222 7 18340210691393079736
14178342 30 18342173345487113896
14223421 5 18411138043259299295
14614273 12 18408877447621799245
15775835 57 18336559221767034341
16945 1 18187932819213249832
18186145 218 18338803312140446228
200 152 18201431519404421797
20525323 117 18343863329287003537
21069387 34 16698905805536617911
21501502 16 18411983516208898323
21524375 3 18264774449042937348
2334 1 18411700971785382979
23402539 116 18116980268668110710
23557571 272 18060411417605544944
23559900 14 18199175197317351458
23598291 2 18268717099480459158
2748010 2 18339925917786267287
2871803 45 18339642342707744703
3082319 5 18411419492455578847
312423 11 18337679624268770979
3248919 1 17844802603420795161
353137 74 18337673134551678353
58051976 378 18409162250934296830
7364860 26 18201157629556292026
74978 22 18193840344807198195
7832392 63 18269283378065625152
8030462 33 18342457040840232915
9709674 26 18411696556701810823
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
339.95
6.39
2.45
1.21
0.31
0.5
0.06
0.15
-0.97
0.16
-0.1
-0.12
-0.2
-0.28
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
679.84
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
203.4
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2010.05.05
2
7
4
6
5
1
3
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
17
1 -0.46
10 0.33
11 -0.11
12 0.28
15 0.66
18 0.91
2 -0.68
22 0.36
3 -0.65
35 0.4
36 0.5
4 -0.57
5 -0.9
6 -0.9
7 -0.9
8 0.23
9 0.5
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
2012.05.21
13
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
1 7 donor
3 12 16 17 hydrophobe
3 3 4 15 anion
3 5 6 18 anion
3 8 13 14 hydrophobe
5 1 7 8 9 10 rings
18
3
3
0
0
0
0
0
1
1