15051716
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
8
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
2
2
3
3
4
5
5
6
7
8
9
9
9
10
10
11
11
11
12
12
12
13
13
14
15
15
16
16
16
17
17
18
19
20
20
21
22
22
23
23
23
24
24
25
27
28
29
29
29
10
14
14
37
20
26
19
21
28
26
27
28
12
13
19
15
18
26
44
45
13
14
30
15
31
16
32
33
17
20
34
18
21
22
23
35
36
24
25
38
39
40
41
25
42
27
43
29
46
47
48
1
1
1
1
1
1
2
1
1
2
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
12
9
13
14
30
3
1
13
9
12
15
31
3
1
14
1
2
12
16
3
1
16
14
17
20
34
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
-1.3599
-2.2979
0.6316
-4.6125
2.3988
1.5006
4.4964
1.257
-3.5118
-0.7466
1.2451
-2.2662
-2.3866
-1.5278
-1.7376
-0.1087
0.8386
0.486
-4.6125
0.4901
2.0403
1.3431
-5.8713
2.8874
2.5398
1.156
3.4256
1.9289
2.374
-2.2513
-2.4396
-1.2893
-2.4911
-0.2099
-0.1602
1.4708
-3.2374
1.0757
-6.6225
-6.2411
-5.6972
3.8153
3.0978
1.6123
0.9467
1.9723
1.9948
3.4657
-1.1351
-1.8549
-2.734
2.2888
0.2078
-4.6944
3.0055
2.1077
0.6638
-0.0124
-4.384
0.4905
1.426
-0.8255
1.0348
-0.8113
0.068
0.4395
1.2565
-2.2243
0.5283
1.2694
0.468
1.3484
1.7177
-3.9984
2.5755
1.108
0.6699
0.8751
2.492
1.9105
0.647
-0.4153
-2.8796
-2.2004
-1.6743
1.5573
1.1223
0.0885
-0.3785
1.6962
2.8363
-5.2931
-3.7712
-0.3229
1.3715
0.6632
-1.1859
0.8456
-0.343
0.9697
1.8884
0.4947
-1.7636
2.6411
-0.2936
-1.7805
-1.7693
0.3988
-0.7531
0.2169
-2.0505
0.8628
0.0588
-1.2555
0.3037
0.9654
0.6127
-1.9896
0.0642
-0.1315
-1.4297
-0.4546
-2.2012
2.8575
4.2213
1.4097
-0.5844
-2.5334
-2.7468
1.881
1.5564
1.4548
0.6726
-3.0041
-0.3864
1.0205
-0.6064
0.3169
-3.2219
-2.0298
-2.5207
4.4385
4.9696
4.2687
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00E5ABC400000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
100.9472
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
51.396
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10382601 240 17168146753729249860
11582403 64 16197293426952480834
12160290 23 17831836307613402223
12788726 201 17760082217318230838
13134695 92 17412726333827368081
13583140 156 17916853656867051057
14955137 171 17314212377270791344
16945 1 18121241808165178247
17980427 26 17414394443617549120
1813 80 17621045261487601127
18785283 64 18261398788925531526
20600515 1 16159308328423122236
22149856 69 18411706492147732843
23352939 185 17833288419087294414
23419403 2 17548950296743388716
23559900 14 18045781192123356053
2748010 2 17465915200141381551
3552219 110 17552367575131803794
59554788 248 17896297216800502813
6442390 28 18268716189337847435
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
534.91
7.09
4.25
2.99
9.61
6.73
3.04
-6.69
0.41
-3.62
-2.22
-3.6
-1.33
-0.96
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1163.329
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
286.8
Conformer
RMSD
7
2009.12.11
1
Diverse Conformer
ID List
6
2012.02.08
1
60
48
12
20
32
79
40
89
8
61
70
16
71
57
28
45
35
56
26
34
66
64
46
86
17
59
4
30
82
39
41
6
78
7
63
51
69
50
23
14
58
44
80
67
76
81
31
18
27
52
68
53
72
13
37
87
88
9
77
74
54
83
29
3
24
42
75
49
10
19
22
25
21
36
85
15
33
65
5
47
38
2
55
62
73
11
43
84
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
37
1 -0.26
10 -0.49
11 -0.8
12 -0.05
13 -0.05
14 0.65
15 0.46
16 0.14
17 -0.14
18 0.1
19 0.57
2 -0.68
20 0.28
21 0.08
22 -0.15
23 0.06
24 -0.15
25 0.09
26 0.78
27 0.42
28 0.66
29 0.06
3 -0.43
30 0.1
31 0.1
37 0.4
38 0.15
4 -0.57
42 0.15
43 0.06
44 0.37
45 0.37
5 -0.23
6 -0.57
7 -0.57
8 -0.57
9 -0.36
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
10
1 11 donor
1 2 acceptor
1 2 donor
1 4 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
6 1 10 14 16 17 18 rings
6 17 18 21 22 24 25 rings
7 1 9 10 12 13 14 15 rings
29
4
0
4
0
0
0
0
1
2