53377416
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
40
41
8
7
7
7
7
6
6
6
6
6
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
2
2
2
3
3
3
4
4
5
5
6
6
6
7
8
9
9
9
10
10
11
13
13
14
14
15
15
16
16
17
18
18
19
19
20
20
21
22
22
23
24
24
25
12
7
9
26
10
12
31
8
11
23
25
7
8
13
14
12
15
27
28
11
18
19
16
29
17
30
22
23
17
32
33
20
34
21
35
21
36
37
24
38
39
25
40
41
2
1
1
1
1
1
1
2
1
1
2
1
1
2
2
1
1
1
1
1
2
2
1
1
1
1
1
2
2
1
1
1
1
1
1
2
1
1
2
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
35
36
37
38
39
40
41
-2.5575
1.3601
-3.0618
-1.2834
4.4647
-0.8529
0.537
-1.516
2.7873
-2.8201
-1.9226
-2.4356
-1.6477
1.1324
3.3828
-1.0524
0.3376
-3.4604
-1.6686
-3.199
-2.3034
3.4147
3.9161
3.9711
4.4779
0.9035
3.1628
3.1463
-2.7323
2.2088
-3.6998
-1.6712
0.8005
-4.1573
-0.9744
-3.6918
-2.0997
3.0089
3.9191
4.0066
4.9222
1.5409
1.0942
-0.5871
-0.1579
-2.1401
2.1148
2.227
0.8102
1.1623
-1.6184
-1.3934
0.6355
3.2457
3.4702
-0.2049
4.489
4.6013
-2.8503
-2.4291
-3.8746
-3.6648
-0.8031
-0.9088
-2.069
-2.6896
0.2019
1.8151
1.5742
3.1738
3.6082
-0.759
5.3694
5.5697
-3.0218
-2.2794
-4.8363
-4.4633
-0.2925
-0.4973
-2.5547
-3.6775
2.0389
-0.0366
1.3188
-0.8052
-0.828
-0.1976
-0.2244
0.0281
-0.0554
0.4078
-0.6356
1.2262
-0.3845
-0.4382
0.1362
-0.5983
-0.6252
0.5578
-1.5404
-0.3503
-1.3982
1.3911
-0.9316
1.5376
0.4072
0.1155
0.7432
-1.0071
-0.3729
-0.4656
2.0903
-0.7452
-0.7916
1.3735
-2.3639
-0.2414
-2.1059
2.2601
-1.9362
2.506
0.4682
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
032E798800000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
86.146
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
50.778
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10090160 65 17186436283822884037
10483366 6 18122599701558709597
107951 10 17102861923747887728
11014199 57 18411136982798457834
11069576 57 17624123210913394175
11552529 35 18059856173160874378
11578080 2 17483100928405422913
12107183 9 18340220686662985091
12156800 1 15298663423969704920
12553582 1 18337109081044928022
12788726 201 18188782638875370362
13004483 165 18409438181261209105
13726171 33 17909019559463684300
13785724 45 18268165286810493735
138480 1 15456489307358494998
14251757 5 18124322610446209670
14844126 61 18118387463606136914
14863182 85 17687745352085980244
15230672 131 17400369945537360694
15927050 60 17116068093860031957
16719943 64 17473820624727445174
16728300 4 17390505191029626987
17818456 19 17987255476593221315
17980427 26 13710159895810553101
20028762 73 18198335149165356653
20291156 8 18338797917909851514
20775530 9 18268988850846728258
21133410 230 17185920131981144499
21133410 52 17477177893831773978
21133410 58 18049697888507707847
21133410 62 15598887831768299542
21421861 104 17836383896627737835
2255824 54 17617376624776585308
235170 7 14562824252447709186
23598288 3 18116162073298447244
23728640 28 17976244756076977312
238918 7 17693094067668441414
3027735 51 17909531875414137101
3298306 158 17114939990449421182
508706 21 18054792780413473550
5265222 85 17546170697790720126
5309563 4 18193271021375757686
613672 6 18193811916693674166
70634741 139 17337349306440316126
7097593 13 18198071471883565793
9981440 41 17544190476520998281
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
488.69
7.69
6.58
1.38
5.4
4.99
0.34
-10.56
1.18
-0.99
-1.77
-0.35
-0.57
-1.54
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1082.354
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
257.5
Conformer
RMSD
7
2012.05.21
0.8
Diverse Conformer
ID List
6
2012.05.21
1
19
20
38
44
24
46
50
43
30
25
52
4
27
31
48
6
22
29
47
28
15
14
8
39
45
3
23
36
51
26
42
32
16
2
21
49
5
7
13
40
10
17
35
11
34
18
37
12
33
9
41
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
39
1 -0.57
10 0.12
11 0.18
12 0.63
13 -0.15
14 -0.15
15 -0.14
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.87
20 -0.15
21 -0.15
22 -0.15
23 0.16
24 -0.15
25 0.16
26 0.4
29 0.15
3 -0.55
30 0.15
31 0.37
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.63
40 0.15
41 0.15
5 -0.62
6 0.09
7 0.1
8 0.36
9 0.51
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
10
1 1 acceptor
1 2 cation
1 2 donor
1 3 donor
1 4 acceptor
1 5 acceptor
6 10 11 18 19 20 21 rings
6 3 4 8 10 11 12 rings
6 5 15 22 23 24 25 rings
6 6 7 13 14 16 17 rings
25
0
0
0
0
0
0
0
1
8