56697297
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
8
8
8
7
7
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
2
2
3
4
4
4
5
5
5
6
6
6
6
7
7
7
8
8
9
9
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14
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15
16
16
16
17
18
18
19
19
20
21
21
21
22
22
23
23
23
24
24
25
10
15
25
13
8
9
10
11
13
34
7
8
26
29
9
27
28
32
33
30
31
11
12
15
35
14
17
19
22
17
18
21
36
20
23
20
37
38
39
40
41
24
45
42
43
44
25
46
47
2
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
2
1
2
1
2
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
2
1
1
11
5
10
12
15
35
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
-2.435
-0.3702
-0.0243
-2.7799
-0.1939
-3.1511
-4.1756
-2.6485
-3.5357
-2.2884
-1.5423
-2.2436
0.489
1.9554
-1.6916
3.8648
2.4882
4.7087
2.7992
4.1758
4.4122
-2.376
6.1857
-1.4134
-0.2092
-2.3293
-5.1167
-4.3851
-3.5713
-2.8244
-4.2664
-3.2852
-1.6146
0.3164
-3.32
1.8502
2.4033
4.819
5.1127
4.921
3.6219
6.4246
6.5984
6.7001
-3.4357
-1.5765
0.8
1.1804
-2.998
2.0591
1.6147
-0.2305
2.5776
3.1291
1.3213
2.8426
0.8806
-0.3483
-1.4874
0.9729
0.9075
-2.8101
-0.145
-0.0835
0.7847
1.8372
1.7759
-1.2158
-3.9996
0.7381
-4.9815
-4.3221
3.2941
2.5743
4.1915
2.3711
3.6268
2.7219
0.4587
1.0798
-1.0883
-1.4611
-0.7978
2.6136
2.5072
-1.8516
-0.7775
-1.8686
0.8586
-0.2094
1.5413
-4.1495
-6.0377
-4.6344
-2.1554
0.0507
-0.8492
0.0908
-0.4747
2.2152
1.2331
1.517
-0.116
-0.9708
-0.6356
-0.5321
-0.5917
-0.3593
-0.2052
0.6817
0.4651
0.074
-0.967
-0.7502
1.5675
-0.1117
0.2901
0.2233
0.3104
2.3337
1.329
1.3837
3.2031
-0.3983
-0.9212
1.7412
1.7778
-0.2914
-0.6933
0.9779
-1.6164
-1.2325
1.0164
2.4322
1.9545
1.3517
-0.0711
-0.2492
-0.2644
0.3814
0.5355
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
036121D100000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
66.409
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
35.525
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10616163 171 18263638636373025542
11036077 51 18412546509217585051
11552529 35 18267301117872724386
12549972 3 17344659013747577942
12553582 1 17758387861600108446
12788726 201 18270109244806041983
12839892 36 18337124380187980809
12969540 37 16464453037042359423
13004483 165 17979920737076437227
13140716 1 18194970642935086511
133893 2 17764287458979256463
13583140 156 16950279581453099284
13631057 29 17976537535998246732
138480 1 17185027267961110879
14081887 123 17979902032620061336
14363568 33 17689725155678413194
14866123 147 18410857702339181859
15842332 3 17897461698805143636
15927050 60 18269559351458476183
17138139 8 17913170348727666607
18785283 64 17976547104827004547
20602899 9 18190997124145031461
20739085 24 17903364710493789512
21033650 10 17632031757892766904
21120745 212 17761798529415455421
23558518 356 18342459214410826551
23559900 14 17976523233367033820
3091708 16 9124849752245751031
394222 165 17126221070324830009
4616759 239 18200013171533861336
463206 1 17325487104425708682
5104073 3 18338505440012971232
58807428 26 18267587901202192033
59755656 520 18341334400819154692
79837 15 18411424994482914403
9981440 41 17418093191647580828
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
486.92
9.5
5.68
1.43
13.9
8.46
-0.3
-6.58
-2.51
-7.74
-1.07
-0.79
-1.02
-2.15
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1047.606
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
268.7
Conformer
RMSD
7
2012.02.08
0.8
Diverse Conformer
ID List
6
2012.02.08
1
53
82
71
83
57
39
78
81
84
32
72
75
52
62
74
69
21
66
68
61
65
59
56
51
76
64
58
31
38
43
50
7
67
54
63
48
79
17
36
34
18
77
23
45
55
27
24
37
16
9
70
8
6
41
20
19
30
28
47
33
22
46
5
26
73
40
29
11
25
49
4
80
44
2
12
42
15
10
60
13
85
35
14
3
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
31
1 -0.57
10 0.62
11 0.12
12 -0.11
13 0.54
14 0.09
15 0.09
16 -0.14
17 -0.15
18 -0.14
19 -0.15
2 -0.28
20 -0.15
21 0.14
22 -0.15
23 0.14
24 -0.15
25 -0.01
3 -0.57
34 0.37
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.66
45 0.15
46 0.15
47 0.15
5 -0.54
8 0.3
9 0.3
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.02.08
7
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 donor
5 2 15 22 24 25 rings
5 4 6 7 8 9 rings
6 14 16 17 18 19 20 rings
25
0
0
0
1
1
0
0
1
5