44329221
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
25
26
27
28
29
30
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
8
6
18
2
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
0.8165
-3.2037
-4.7876
2.9366
1.5806
0.6551
3.0202
1.7154
-0.8015
3.2143
4.1681
2.7259
-1.3457
-1.5959
-2.6845
-2.9348
-3.4791
1.2394
3.6582
3.2014
0.8892
2.0961
0.7397
2.0067
4.1154
2.3636
3.3236
5.1214
3.9995
4.2684
3.7577
2.579
2.605
1.7321
-0.7242
-1.1924
-3.5422
-2.5093
-5.179
-1.3475
2.3265
0.0446
-0.0597
-0.5911
-0.3354
1.4204
-2.0708
-0.2302
1.889
1.8404
-2.3146
1.0116
-1.3754
1.1082
-1.2789
-0.0371
-0.0277
-0.4169
-0.4272
0.597
1.8494
-2.4397
-2.6841
1.4557
1.6336
2.9788
1.4207
1.5077
2.9308
-2.2342
-1.6175
-3.331
-1.3037
1.9032
-2.3539
-2.1793
3.0012
-0.8455
1.9479
-0.4835
-0.5849
0.0956
-0.254
0.9553
0.0925
-0.6475
0.5436
-1.3408
0.9964
-1.7621
0.216
0.4918
-0.1636
0.1125
-0.2152
-1.1293
-0.542
1.0203
1.477
0.4864
-0.9835
0.2131
-1.7891
-1.9792
-1.3722
0.6565
2.0264
1.0121
-1.4083
-2.593
-2.1523
2.2713
0.2533
0.7372
0.0751
-0.3916
-0.5633
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
02A4690500000003
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
38.2807
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
45.676
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10608611 8 18410855434400737921
10871710 139 16033236701722487900
11132069 177 18262233434157114584
11715629 250 18334853896622985765
11759241 127 18336541724291472863
12173636 292 18409442571081717693
14250199 8 18339934709579106087
14415576 193 18410576193118160268
15502722 9 18131075917911235582
15536298 74 18410294683502227365
18186145 218 18190462662546257429
20361792 2 14979673260732091795
20600515 1 17476331939075107672
20645477 56 18336549330958349113
20645477 70 17988927734235561679
20671657 53 17771359573514613390
21524375 3 18262796388774580136
21618674 68 18410573981083636341
21947302 44 18334301972140685526
23114952 82 18270976647636770838
23402539 116 18116983575792948058
23557571 272 18043547190032166371
23559900 14 18199464364048018454
3060560 45 17988922327420166908
351380 180 18263072374767535160
474 4 17676769854886180964
5262128 65 18057337084415432918
5281201 14 18270405983832187637
58051976 378 18410849992793147143
6049 1 18191612820080403651
6333272 397 17749674089962348824
7364860 26 18272934886720630174
81539 233 18411982503060976654
9709674 26 18412267220421712063
9925002 15 16973924892487910814
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
327.26
7.75
2.49
1.29
2.19
0.25
0.08
-3.35
-1.54
-1.72
-0.77
-1
0.32
1.06
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
657.238
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
193.6
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
3
33
34
50
43
44
23
36
37
30
40
52
15
27
26
22
39
46
10
48
28
38
47
17
54
35
32
29
31
20
25
1
24
21
53
41
19
18
45
49
9
42
8
2
16
6
7
11
51
5
12
14
13
4
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