5281128
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
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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
8
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
2
2
3
4
4
4
5
5
6
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7
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15
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17
17
18
18
18
19
19
19
20
20
20
4
5
21
53
21
5
6
22
7
23
8
24
25
10
26
27
9
28
29
11
30
31
12
32
18
33
34
13
35
14
36
37
15
38
39
16
40
41
17
42
43
19
44
45
46
47
48
20
49
50
21
51
52
1
1
1
1
2
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
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
4
1
6
5
22
2
1
5
1
4
7
23
1
1
10
7
32
12
13
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
48
49
50
51
52
53
1.7682
-8.4966
-8.0177
3.0906
2.7503
3.8032
3.1202
5.3239
6.0542
2.4961
7.5635
1.324
0.4265
-0.9428
-1.8328
-3.1956
-4.075
8.2899
-5.4254
-6.3372
-7.6874
3.2533
2.6969
3.5855
3.4375
2.9782
4.203
5.568
5.6852
5.8402
5.6778
3.0626
7.7805
7.9494
0.9949
0.8828
0.2799
-1.4589
-0.7991
-1.3331
-1.9715
-3.7016
-3.0527
-4.2363
-3.5624
8.119
9.3676
7.9501
-5.263
-5.9247
-6.4915
-5.8718
-9.3794
0.1882
2.2561
0.5295
0.6315
-0.8277
1.3166
-1.6136
1.1225
1.8697
-2.9683
1.6396
-3.2359
-2.1796
-2.1052
-0.9806
-0.9724
0.1707
2.3541
0.1971
1.3096
1.2982
1.0718
-1.404
2.3896
1.0201
-1.0335
-1.7891
0.0561
1.4746
2.9428
1.5308
-3.8113
0.5665
1.9976
-4.269
-1.186
-2.4124
-3.0663
-1.9597
-0.0163
-1.1078
-1.9306
-0.8683
0.0555
1.1284
3.4345
2.1773
1.9932
0.3216
-0.7717
1.1913
2.2837
2.2586
-1.2947
0.3651
-1.0412
-1.6254
-1.536
-0.5228
-0.3139
-0.6007
0.5158
-0.1159
0.4442
0.4799
1.0602
0.3765
0.9145
0.218
0.7291
1.5728
0.0075
0.5166
-0.1496
-2.5994
-2.4487
-0.6008
0.4659
0.6037
-0.3586
-0.5467
-1.5752
0.4423
1.4888
-0.5071
0.5019
-0.5173
0.5531
1.0338
2.1226
0.4975
-0.7021
0.7625
1.9948
0.387
-0.8646
1.8078
0.5782
1.5272
1.5017
2.5488
-1.0707
0.1369
1.5951
0.33
-0.0627
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0050956800000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
9.9934
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
30.503
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
12838862 33 18335690663568861469
13103583 49 16516523469030864978
13530399 1 18057613071733299873
14123256 34 9439409016492586067
14251740 57 9583510989107449223
14251764 30 8141820365363769680
14461889 52 17531544148004374667
15420108 30 18336821009574412066
195137 95 18335133194030717392
20554085 129 18272643576405858514
20715895 44 18334300880928790112
21095086 4 11242511316907980392
21298829 104 18409452470971136037
21304303 282 18056755658036002982
21403212 168 18410007754903513954
21585481 151 10665228146801966833
21591340 7 18334568079360752211
393628 179 17988356070400645872
445580 126 18259702289833826561
5385378 56 18186517688088511962
57676310 108 10346708111538832578
8217 86 9367082042965858490
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
414.56
25.38
3.38
1.3
26.34
2.1
-0.21
-31.11
4.07
-2.73
0.94
-1.51
-0.19
1.65
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
781.415
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
256.9
Conformer
RMSD
7
2009.12.11
1.4
Diverse Conformer
ID List
6
2012.02.08
1
67
38
65
6
68
71
5
50
78
20
10
34
83
84
27
48
88
14
87
7
41
31
17
64
35
16
23
72
11
24
62
29
15
9
43
26
49
33
30
66
82
42
21
58
46
52
40
32
55
76
13
86
22
25
85
73
70
18
51
61
59
45
4
81
8
28
39
56
2
12
53
37
63
60
74
3
44
69
77
19
36
79
47
57
80
75
54
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
17
1 -0.3
10 -0.29
12 -0.29
13 0.14
2 -0.65
20 0.06
21 0.66
22 0.1
23 0.1
3 -0.57
32 0.15
35 0.15
4 -0.05
5 -0.05
53 0.5
6 0.09
7 0.23
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
14.6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
6
1 1 acceptor
1 18 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 21 anion
4 6 8 9 11 hydrophobe
21
2
2
0
1
1
0
0
1
1