637517
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
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31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
8
8
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
1
1
1
1
1
1
1
1
1
1
1
1
1
2
3
3
3
3
4
4
4
5
5
5
6
6
6
6
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12
12
13
13
13
14
14
14
15
15
15
16
16
17
18
18
18
19
19
19
20
54
20
4
5
21
22
8
23
24
11
25
26
7
9
27
28
10
29
30
12
31
32
13
33
34
14
35
36
15
37
38
16
39
40
17
41
42
18
43
44
19
45
46
17
47
48
20
49
50
51
52
53
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
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
16
12
47
17
48
13
2
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
50
51
52
53
54
-6.3094
-6.1506
2.5736
2.8753
1.1443
0.3128
-1.137
4.3285
1.1232
-1.9408
0.808
4.7867
2.5761
-3.3828
0.8975
4.0163
3.3472
-4.2205
-0.0014
-5.647
2.728
3.2809
2.674
2.1918
0.4332
0.9781
0.7621
0.3343
-1.1557
-1.6053
4.4669
4.99
1.1008
0.6507
-1.4635
-1.9419
-0.2089
1.475
5.8424
4.7443
3.0751
2.5977
-3.8534
-3.3807
0.6162
1.9335
4.0176
3.3597
-4.242
-3.7669
-1.0386
0.0214
0.3297
-7.2374
-0.9359
0.3643
-2.0952
-1.2849
-2.6456
2.1103
1.9513
-0.8007
2.9473
1.0884
-3.5378
0.0956
3.1547
0.9035
-2.8676
1.3813
1.8695
0.0679
-1.6499
-0.1167
-1.4666
-2.9303
-1.9056
-0.4298
-1.813
-3.2385
1.1169
2.5887
1.4923
2.9389
-0.2663
-1.6752
2.4681
3.9306
0.1067
1.5573
-3.9271
-4.4087
0.3483
-0.4501
3.8038
3.6823
1.886
0.4242
-3.6036
-2.5812
1.9806
1.2772
0.5542
-0.9241
-1.8926
-1.2857
-0.8311
-1.0852
-1.3357
0.525
-0.4352
-1.6976
-0.3936
0.0609
0.5234
-1.7726
1.0554
-0.4517
0.8057
-0.6158
0.6172
0.0311
2.1782
-0.5285
0.5273
-0.9368
2.3222
-0.4789
0.4477
-0.3629
-2.5794
-1.7579
-0.4474
-1.3025
-0.051
-0.9257
1.5194
0.6136
-2.7213
-1.8141
2.0424
1.1708
-0.5574
-1.443
0.6704
0.7987
-0.7745
0.3331
1.3465
-0.3439
0.1633
1.0184
2.941
2.3906
-1.4379
1.4413
-1.9185
-1.0438
2.0709
3.3543
1.6773
-1.0548
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0009BA4D00000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
-0.0629
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
20.354
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10316853 100 18263650713446249031
11186622 123 18267020553371610313
114674 6 18412823607791679592
13402501 40 18337960090196886932
13533116 47 17846500382782532673
13617811 41 17458343053394206461
14931854 50 18338528439066469118
15110567 62 18411702071307436861
15324115 91 17385721348849076627
19026451 147 18266452118665779002
20567600 347 18114177519213767746
20645477 70 18341045306713431236
21197605 99 17984418813127919710
238 59 18337116683221392778
437795 51 18262533554330519803
444735 86 18338784655414565893
57359948 33 16227425432413496039
59755656 215 18333724711667918789
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
399.85
11.71
4.32
1.77
20.9
0.99
0.54
-0.81
-6.25
-3.83
2.22
-0.71
1.34
0.49
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
734.299
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
252.2
Conformer
RMSD
7
2009.12.11
1.4
Diverse Conformer
ID List
6
2012.02.08
1
24
29
35
8
87
69
18
52
97
81
22
46
19
80
41
49
38
17
2
51
57
75
93
66
48
90
7
4
89
25
67
6
32
54
61
14
96
79
39
65
44
50
95
64
55
11
30
16
36
63
91
42
45
77
26
28
21
5
53
62
34
3
60
27
86
13
56
78
92
88
98
20
73
58
59
43
84
82
47
15
33
40
72
68
74
76
23
70
83
85
9
31
71
37
94
12
10
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
11
1 -0.65
12 0.14
13 0.14
16 -0.29
17 -0.29
18 0.06
2 -0.57
20 0.66
47 0.15
48 0.15
54 0.5
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
15
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
4
1 1 acceptor
1 19 hydrophobe
1 2 acceptor
3 1 2 20 anion
20
0
0
0
1
1
0
0
1
1