122280
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
15
8
8
8
8
8
8
8
8
8
7
7
7
7
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
2
2
3
3
4
4
5
6
7
8
9
11
11
11
12
12
12
13
13
14
14
14
15
15
15
16
17
17
18
18
19
19
20
21
22
5
7
8
10
16
18
15
31
17
32
19
23
36
37
24
16
20
21
20
24
34
21
22
23
24
35
16
17
25
26
18
27
19
28
29
30
22
33
23
1
1
1
2
1
1
1
1
1
1
1
2
1
1
2
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
15
3
16
17
25
1
1
16
2
11
15
26
3
1
17
4
15
18
27
1
1
18
2
17
19
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
4.7895
1.1981
-0.6285
1.3026
3.7538
-4.2086
3.9978
5.9239
-5.3535
5.3042
-0.853
-3.1104
-1.376
-4.7729
0.3752
-0.0291
1.6427
2.2828
3.2213
-2.2093
-0.3933
-2.5097
-3.8773
-4.4704
0.5941
-0.5825
2.2729
2.8064
2.6831
4.0364
-0.781
2.1345
0.6605
-2.798
-5.761
4.4036
6.7268
1.461
-0.7529
-2.7708
-3.7215
0.34
3.0245
2.1544
0.5779
-1.3836
2.4055
0.0462
-0.8673
2.1786
0.8115
-1.8745
-1.1371
-2.5742
-1.5329
-0.5909
0.1324
1.3128
1.4373
1.8694
-0.5454
-1.175
-1.7779
-2.9071
-1.9882
-0.0398
-1.157
-3.4164
-4.1183
1.5454
-1.8128
1.0476
2.9247
1.0263
0.1225
1.033
-1.3148
0.3441
0.6633
-0.4297
-1.1053
-0.6179
0.5281
1.169
0.1472
0.38
-0.298
0.0508
-0.8837
0.3838
-0.4342
0.4784
-0.2626
0.1521
-0.1304
-0.1205
-0.1897
0.3345
-1.6987
1.0804
-1.2639
1.3266
-1.0399
-0.7239
-0.6037
0.6543
-0.2031
0.5725
0.0172
-1.557
-0.9591
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0001DDA800000005
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
18.7228
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
86.482
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10090160 65 18260544558447977559
10498660 4 18411983524999630728
10906281 52 18262535757564054041
11488393 25 17843984558460267094
11578080 2 16589411004704207493
12403259 118 18335688408805418160
12788726 201 17393055349743028042
12925494 130 18339920390618207649
13583140 156 17243271869502960178
14341114 328 17385441042451773048
14528608 73 18413103948564487420
1454969 45 18340767156600141895
14787075 74 18342174509539210723
14790565 3 18411985801058224960
15196674 1 18408604725577291712
15961568 22 18113340790839131044
17980427 23 17894358782428185917
19591789 44 18195809797945484641
21065198 57 18121497947583509771
22620623 9 16843876680179445566
23227448 37 18199464557685244940
23559900 14 18050844416714249595
4325135 7 18334013908546882469
474 4 18041003938285637612
474229 33 18409450331586656251
5104073 3 18262239902615012753
6442390 28 18411418436326614866
67856867 119 18262794047843590498
7808743 9 18195521713578660088
9709674 26 17909829830518284295
9981440 41 18333452057894541266
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
425.01
11.27
3.49
0.89
3.21
1.01
0.05
-7.46
-0.85
0.87
0.46
0.51
0.08
0.63
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
900.411
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
239.4
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
5
55
12
70
56
52
65
23
82
57
71
13
61
84
24
17
15
88
41
7
69
30
66
45
18
9
27
46
38
3
83
80
29
86
11
44
4
76
73
43
37
53
77
74
22
8
14
75
25
34
26
49
10
62
47
1
51
39
42
79
59
16
40
87
35
33
81
6
19
31
63
20
78
48
50
2
60
28
54
21
36
72
68
67
64
85
58
32
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
31
1 1.51
10 -0.7
11 0.05
12 -0.49
13 -0.57
14 -0.49
15 0.28
16 0.54
17 0.28
18 0.28
19 0.28
2 -0.56
20 -0.09
21 0.04
22 0.14
23 0.72
24 0.69
3 -0.68
31 0.4
32 0.4
33 0.15
34 0.37
35 0.37
36 0.5
37 0.5
4 -0.68
5 -0.55
6 -0.57
7 -0.77
8 -0.77
9 -0.57
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
2012.05.21
17
1 10 acceptor
1 12 donor
1 14 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 11 13 21 cation
4 1 7 8 10 anion
5 11 13 20 21 22 rings
5 2 15 16 17 18 rings
6 12 14 20 22 23 24 rings
24
4
3
1
0
0
0
0
1
6