15051731
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
44
45
46
47
48
49
8
8
8
8
8
8
8
7
7
7
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
1
1
1
1
1
2
2
3
3
4
5
5
6
7
8
8
8
9
9
10
10
10
11
11
11
12
12
13
14
14
15
15
15
16
16
17
18
19
19
20
21
21
22
22
22
23
23
23
24
24
25
27
28
28
28
9
13
13
23
19
26
18
20
28
26
27
11
12
18
14
17
26
48
49
12
13
29
14
30
15
31
32
16
19
33
17
20
21
22
34
35
24
25
36
37
38
39
40
41
42
25
43
27
44
45
46
47
1
1
1
1
1
1
2
1
1
2
2
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
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
11
8
12
13
29
3
1
12
8
11
14
30
3
1
13
1
2
11
15
3
1
15
13
16
19
33
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
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
1.2865
2.1463
2.7339
-2.7424
-0.3548
4.5798
-3.2598
-1.5318
0.1129
4.3727
-0.1853
-1.1005
1.0065
-0.8489
0.8421
-0.081
-0.42
-2.5035
2.1933
-0.6291
-1.3046
-3.3005
2.3578
-1.5012
-1.838
3.9506
-2.7534
-1.2275
-0.0617
-1.5624
-1.7911
-0.4135
0.4233
2.8829
2.0688
-1.5698
-3.0165
-4.3653
-3.1261
3.3875
2.2614
1.7169
-1.9179
-2.9863
-2.2317
-0.8394
-1.275
5.2545
3.8154
-1.0866
-2.3535
0.7794
-3.9386
1.7743
1.5652
4.4388
-2.06
-0.4575
1.8485
-2.5503
-2.4867
-1.6001
-1.45
-0.3789
0.6764
0.5995
-2.7348
0.2834
1.692
1.5382
-1.8
-3.482
2.626
2.5494
1.4109
3.5218
1.0752
-3.4593
-3.3892
-0.9972
-1.9458
-0.7571
-0.4369
1.1096
1.4787
-1.9542
-2.0151
-0.7539
-3.8153
-3.2622
-4.3227
3.4052
3.4087
1.5094
1.1824
0.0105
2.337
1.6968
-1.3963
0.3621
0.006
0.6876
2.4141
1.1354
-0.7502
0.0146
-1.8489
-1.137
-0.1081
-1.281
-0.0743
-2.341
0.8871
0.2869
-1.0807
0.7348
1.2111
1.0812
-1.6261
1.6033
-0.4672
0.5234
-0.8268
0.0939
-1.4025
3.2988
0.4631
-1.6556
-2.6702
-3.2165
1.8265
1.6665
1.9203
-2.6795
2.6475
1.4782
1.3358
-0.301
-1.5349
-0.189
1.1575
-2.475
3.2626
4.3154
3.0563
-1.2505
-1.971
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00E5ABD300000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
117.6362
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
46.711
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10764073 3 15190002177367672204
11578080 2 17538607268281853960
11582403 64 16373509780440694829
12788726 201 18193246750452147749
13132413 78 17982182410956405163
13140716 1 18120080947419906925
13149001 5 18053674568545212422
13965767 371 17838661882857384827
14713325 29 18261940938642287136
14787075 74 18200574927101310165
14955137 171 17685794805325529226
15439362 3 18050841127476299628
16945 1 18267567160762895790
1813 80 17907867549758903092
20600515 1 17764327423438929660
21330990 113 18268999858815824474
229495 10 18272083898774768187
23419403 2 17558023625451428831
23558518 356 18121471631860159527
238 59 17691692190686171689
350125 39 18411149034845689134
394222 165 17695042428391103217
469060 322 18191032411459470904
9981440 41 17553431004527732506
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
520.2
5.3
5.1
2.26
2.8
2.12
0.94
-4.84
-1.29
-2.47
0.87
1.29
0.01
1.23
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1127.7
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
282.4
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
1
45
61
48
9
15
55
5
18
23
70
19
24
37
57
52
68
29
25
42
8
31
26
69
54
14
62
58
13
47
56
6
39
16
49
40
2
36
34
65
11
20
67
43
60
46
66
32
33
12
21
64
35
51
53
71
27
3
22
63
7
38
59
44
4
28
50
17
30
41
10
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
35
1 -0.26
10 -0.8
11 -0.05
12 -0.05
13 0.65
14 0.46
15 0.14
16 -0.14
17 0.1
18 0.57
19 0.28
2 -0.56
20 0.08
21 -0.15
22 0.06
23 0.28
24 -0.15
25 0.09
26 0.78
27 0.42
28 0.28
29 0.1
3 -0.43
30 0.1
36 0.15
4 -0.57
43 0.15
44 0.06
48 0.37
49 0.37
5 -0.36
6 -0.57
7 -0.57
8 -0.36
9 -0.49
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
7.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
9
1 10 donor
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
6 1 9 13 15 16 17 rings
6 16 17 20 21 24 25 rings
7 1 8 9 11 12 13 14 rings
28
4
0
4
0
0
0
0
1
2