8256844
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
42
43
16
8
8
7
7
6
6
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
1
2
3
4
4
4
5
5
6
6
6
7
8
8
9
11
11
12
13
14
14
15
15
16
16
17
17
18
18
19
20
20
21
22
22
23
23
24
24
24
25
25
26
26
27
13
20
10
12
8
10
29
7
9
7
11
12
10
9
15
16
13
28
14
17
22
23
18
30
19
31
21
32
19
33
34
21
24
35
25
36
26
37
38
39
40
27
41
27
42
43
1
1
2
2
1
1
1
2
1
1
2
1
1
1
2
2
1
1
1
2
2
1
1
1
1
1
1
1
2
1
1
2
1
1
1
1
2
1
1
1
1
2
1
1
1
1
6
7
12
11
13
28
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
42
43
3.0435
-0.1627
-1.8296
0.1919
0.1283
-0.2427
-0.0301
0.3624
0.3283
-0.0079
0.8752
-1.6274
2.1983
-2.7596
0.5618
0.4985
2.9177
0.7302
0.6986
4.4057
4.2061
-3.3896
-3.1532
5.6
-4.4552
-4.2188
-4.8698
0.7958
0.2169
0.5875
0.4763
2.5563
0.886
0.8299
4.9452
-3.0724
-2.65
5.3547
6.3866
6.0149
-4.9619
-4.5412
-5.6993
1.3867
0.7868
3.4213
-1.4081
-0.5373
1.7508
0.3241
-2.3376
-1.8889
-0.0685
2.4916
2.2456
1.9831
1.2928
-3.6866
-2.8183
1.906
-4.6028
-4.1695
1.0119
1.3397
1.0986
0.6255
0.4069
0.2014
-0.2716
-0.4836
3.5494
-1.7362
-4.0317
-2.4953
2.2345
-5.6541
-4.8838
1.1828
1.6297
0.7857
-0.5552
0.2271
1.0662
0.0363
-0.8054
-1.1824
-1.4208
2.4691
-0.6852
1.8562
-0.8109
-0.1615
0.1461
0.826
-0.4953
1.609
-0.2496
-0.3994
-0.0672
-0.3215
1.1261
-1.5264
1.092
0.0896
-1.2354
-0.4533
0.8697
0.8922
-1.465
-1.0814
0.9655
-1.3919
-0.1765
-0.4883
2.8172
2.1561
-2.5643
2.0584
0.3134
-2.043
1.645
1.7849
-2.4141
-1.5436
-0.3407
-1.8512
1.9119
-2.281
-0.1195
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
007DFD4C00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
85.4953
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
40.629
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10162869 55 8934731029042062463
10930396 42 14955732950033157633
11421498 54 18060430105693961545
11488393 25 18265335010314391794
12592029 89 18409449163513508768
12788726 201 17471286726786586962
13681431 1 17905879288822066862
13911987 19 18187927343378244893
15209289 33 18130226064084737197
19591789 44 18265611168342765527
20028762 73 18127135401582180943
20197701 30 18340479062371569370
20567600 347 18408044000359017999
20602899 9 18342469170202534000
21344244 181 18200316657252878543
22956985 138 18043244639524697946
23419403 2 17108521140456669280
23559900 14 17906150872747570819
3383291 50 18410855426776791186
404807 78 17318984498702732559
4280585 95 17398373244493129746
59755656 215 18334857178268468837
6138700 20 18338803295767893750
81228 2 17690544703925370904
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
537.8
7.92
4.83
1.69
0.73
6.76
-0.41
-4.9
1.79
1.27
0.53
-0.01
0.34
0.19
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1181.887
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
290
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
1
23
21
34
12
31
13
26
35
27
6
9
17
16
32
29
20
2
18
33
28
10
24
11
7
30
14
4
22
19
3
25
15
8
5
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
40
1 -0.08
10 0.63
11 -0.11
12 0.47
13 -0.01
14 0.09
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.14
21 -0.15
22 -0.15
23 -0.15
24 0.18
25 -0.15
26 -0.15
27 -0.15
28 0.15
29 0.37
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.55
41 0.15
42 0.15
43 0.15
5 -0.63
6 0.03
7 0.44
8 0.12
9 0.18
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
4
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
8
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 acceptor
5 1 13 17 20 21 rings
6 14 22 23 25 26 27 rings
6 4 5 7 8 9 10 rings
6 8 9 15 16 18 19 rings
27
0
0
0
1
1
0
0
1
2