49837912
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
55
56
57
58
59
60
61
62
63
64
17
8
8
8
8
8
7
7
7
7
6
6
6
6
6
6
6
6
6
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
2
2
3
4
5
5
6
6
7
7
7
8
8
8
9
9
10
10
11
11
11
11
12
12
12
13
13
14
14
14
15
15
15
16
17
17
20
20
21
22
22
23
23
24
24
25
26
27
28
28
29
30
30
31
31
32
32
33
33
34
36
36
36
37
37
37
35
18
56
18
19
26
36
27
37
13
19
48
16
20
21
16
17
25
29
12
13
38
39
14
15
40
18
41
44
45
46
42
43
47
22
19
21
23
24
49
26
27
25
28
29
50
32
30
31
33
51
52
34
53
34
54
35
55
35
57
58
59
60
61
62
63
64
1
1
1
2
2
1
1
1
1
1
1
1
1
1
1
2
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
1
1
2
1
1
1
2
1
1
1
2
2
1
1
2
1
1
1
2
1
1
1
1
1
1
1
1
1
1
13
7
11
18
41
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
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
5.7377
-5.5123
-7.1409
-2.4691
-0.4618
2.11
-3.586
0.9544
-1.0638
5.0926
-5.2714
-5.0017
-4.9123
-5.8076
-5.3317
0.2222
-1.1595
-5.9725
-2.4578
2.3384
0.0797
0.8067
3.1246
2.9291
4.5166
0.4423
1.7341
2.5568
4.2983
1.0053
2.2971
5.2972
3.361
1.9324
4.7329
-0.7657
1.3446
-6.3247
-4.6902
-3.9361
-4.914
-6.3944
-4.7536
-6.8641
-5.7576
-5.4029
-5.0915
-3.4753
0.3917
2.3573
1.4978
4.8149
0.7742
3.0211
6.374
-6.2215
2.906
2.3718
-1.2406
0.1121
-1.4993
1.4035
0.2998
1.7635
4.5342
-1.2022
0.3201
2.283
-3.5167
-0.6044
0.6043
0.0678
-0.6034
0.0692
2.1484
1.7365
1.1406
0.4733
2.8255
-0.8741
0.5631
0.0675
1.2304
0.0998
0.9987
-2.0261
1.1622
-0.9691
1.1052
-3.3126
-1.8497
2.2593
-0.936
-4.4228
-2.9599
2.1609
3.3014
-4.2465
3.2517
-4.8698
-0.0098
2.4419
3.0626
1.5019
1.6848
3.0882
3.7322
0.5866
0.2518
-0.4042
2.4997
-0.2581
1.8535
-1.8031
2.3325
-1.7418
-5.452
-2.8307
2.1319
-1.8629
4.1384
-5.11
-5.3944
-5.4001
-4.8442
-0.6153
0.1123
0.9778
-0.9351
0.9099
1.288
1.8086
0.8991
-1.9359
0.6621
0.8221
0.1833
1.3871
-0.2783
-1.7434
0.8241
-2.069
-2.7616
0.1544
0.9001
1.0141
1.176
0.9932
1.3071
-0.4988
0.5273
1.6516
0.7487
-0.1014
-1.5258
-0.1425
1.8215
-0.731
-2.1555
0.2854
-0.5948
-1.7582
-0.3806
1.2293
-2.9813
-0.1768
-0.0931
-1.8572
1.7788
-2.7292
-2.5549
-1.8047
-3.1414
-1.56
-3.7791
0.136
1.8932
2.0448
-0.3666
2.3325
-0.4798
-2.9554
0.4483
1.061
-1.1175
-2.2491
0.3932
1.6141
2.0421
-3.8913
-2.6795
-3.1926
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
02F8775800000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
132.0348
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
71.141
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
10090160 65 18334299794465711777
10369192 42 18338228242196231965
10906281 52 18262225621769820299
10974685 15 17703210906870508363
11135926 11 18114468933092798177
11991303 11 18268431230820939006
12788726 201 17761212116678071482
133893 2 17606934442952392610
13911987 19 18335136441411082809
14190465 44 18119260463233920208
15537594 2 17095242532286771625
15799311 1 15430034392380805981
21033648 144 18272651199583100297
21033648 29 16128385864877291633
22121540 332 17632584885609112444
23559900 14 18193265519638845515
24941158 1 18053684730115841733
4409770 3 17830168013598323254
6669772 16 18261383442817446614
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
714.04
13.91
5.84
2.35
18.55
4.73
-1.43
-15.68
0.12
-5.55
-2.18
1.08
0.23
1.38
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1545.718
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
392
Conformer
RMSD
7
2011.09.13
1
Diverse Conformer
ID List
6
2012.02.08
1
56
68
36
65
18
35
4
7
13
26
42
32
16
25
23
50
64
10
14
61
29
34
59
37
8
70
67
41
52
19
57
24
40
33
5
53
58
55
22
47
39
27
2
11
43
45
3
30
28
54
17
21
38
20
49
9
62
48
12
63
44
51
31
15
6
69
66
46
60
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
43
1 -0.18
10 -0.62
13 0.36
16 0.13
17 0.14
18 0.66
19 0.72
2 -0.65
20 -0.02
21 -0.3
22 0.05
24 -0.15
25 0.31
26 0.08
27 0.08
28 -0.15
29 0.16
3 -0.57
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 0.18
36 0.28
37 0.28
4 -0.57
48 0.37
49 0.15
5 -0.36
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.5
57 0.15
58 0.15
6 -0.36
7 -0.73
8 0.33
9 -0.57
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
10
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
14
1 10 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
3 12 14 15 hydrophobe
3 2 3 18 anion
3 8 9 16 cation
5 8 9 16 17 21 rings
6 10 20 23 24 25 29 rings
6 22 26 27 30 31 34 rings
6 23 25 28 32 33 35 rings
37
1
1
0
0
0
0
0
1
2