1550884
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
8
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
2
2
3
3
3
4
4
4
5
5
5
6
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6
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8
8
8
9
9
10
10
11
12
12
13
13
14
14
15
15
16
11
3
4
17
18
5
19
20
6
21
22
7
23
24
8
25
26
9
11
27
28
29
10
30
12
13
31
14
32
15
33
16
34
16
35
36
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
2
1
1
1
1
2
1
2
1
1
1
1
7
5
11
9
10
30
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
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27
28
29
30
31
32
33
34
35
36
0.5424
2.6541
1.5104
3.7327
0.4013
4.8485
-0.6836
5.9363
-1.8601
-2.3279
-0.47
-2.013
-3.079
-2.4571
-3.5229
-3.2121
2.2406
3.1085
1.0663
1.9336
3.2813
4.1523
-0.0365
0.8445
5.2926
4.4351
5.5314
6.7232
6.3933
-2.5717
-1.2857
-1.4256
-3.3282
-2.2149
-4.1107
-3.5577
3.9063
-0.1324
0.5453
-0.7066
1.1413
-1.3761
1.85
-1.9246
1.3492
-0.0259
3.2907
-1.004
-0.3322
-2.3117
-1.6398
-2.6296
-0.9361
0.596
-0.1842
1.3411
-1.4358
0.0978
0.336
1.8318
-0.6539
-2.1938
-2.6734
-2.3997
-1.125
1.9699
3.7908
-0.77
0.4295
-3.0824
-1.8875
-3.6476
-0.0313
0.6314
-0.1311
-0.2903
0.749
0.5127
-0.023
-0.3968
-0.4407
-0.2343
-0.3446
-1.1684
0.8929
-0.972
1.0894
0.1569
1.253
1.3142
-0.8202
-0.7577
-0.9739
-0.9064
1.3519
1.4777
1.2077
1.1145
-1.0851
0.1973
-0.9884
-0.9819
-0.8942
-2.0526
1.6274
-1.6978
1.9685
0.3101
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0017AA2400000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
23.8779
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
25.384
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10616163 171 18338516310047773430
11056379 131 18267031548967312636
11370993 144 17274824597861573242
12553582 1 18335690641972524026
12757275 245 18338796698355001558
13257819 37 17681543745701710693
13533116 47 17836648896601141779
14251731 5 18410574028291392082
14251764 30 17823716315700914875
15042514 8 18338241444571810393
17780758 139 17703511008829984722
1813 80 18341066201638804878
20291156 8 18408603690606191878
20645477 70 17758939803937017503
20871998 22 18266174109595664393
22445834 79 17622171582696175481
23557571 272 18056762031882806132
23559900 14 18339348692163758368
23598288 3 18263093149075966101
27216 239 10879990298119582295
458136 41 17469896939894584361
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
323.4
9.15
3.84
1
16.31
3.3
0.01
-10.18
0.53
-1.3
-0.44
-0.54
-0.34
0.27
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
642.931
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
191.6
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
1
64
69
51
52
46
49
65
45
57
37
43
20
27
22
61
59
30
53
54
13
50
23
63
42
11
5
21
55
14
38
66
33
36
6
56
8
29
40
58
67
12
34
4
44
16
41
19
18
68
2
32
10
7
48
47
62
25
31
39
26
24
17
60
35
9
15
28
3
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
18
1 -0.57
10 0.03
11 0.5
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
30 0.15
31 0.06
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
5 0.14
7 -0.12
9 -0.18
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
7
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
5
1 1 acceptor
1 8 hydrophobe
3 2 4 6 hydrophobe
3 3 5 7 hydrophobe
6 10 12 13 14 15 16 rings
16
0
0
0
1
1
0
0
1
1