52907905
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
8
8
8
8
7
7
7
7
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
2
3
4
5
5
5
6
6
6
7
7
8
8
8
9
9
10
10
10
14
14
14
15
16
16
17
17
18
18
19
19
20
11
15
12
13
21
11
13
22
12
14
25
9
11
21
32
33
12
15
13
16
17
21
23
24
26
18
27
19
28
20
29
20
30
31
1
1
2
2
2
1
1
1
1
1
1
1
2
1
1
1
1
2
1
2
1
1
1
1
1
1
1
2
1
2
1
1
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
0.0153
4.1256
-1.5859
4.729
-1.643
3.427
0.7601
6.5518
1.8201
-3.6633
-0.2746
3.1771
-2.2175
4.7419
1.3723
-4.2712
-4.4421
-5.6581
-5.8289
-6.4368
5.3013
-2.2358
4.6444
5.4081
2.6337
1.8312
-3.6833
-4.0193
-6.1316
-6.4367
-7.5168
7.0118
7.0551
-2.4871
-1.7427
1.3981
1.5075
-0.8425
0.3821
-0.4656
2.0819
-1.3191
0.4764
-1.2091
-0.939
0.3932
0.9225
-2.5477
1.7054
-0.6735
1.7846
-0.5946
0.6345
1.5346
-1.5973
1.6924
0.1283
1.0065
-3.4927
2.6131
-1.6452
2.7413
-1.4881
0.6963
2.0798
2.5154
-0.4754
0.0995
0.5792
-1.3784
-0.1156
0.7107
0.2127
-0.1003
0.0434
0.0826
-0.1076
0.2824
0.214
0.9715
-0.3742
-0.1734
0.211
-0.301
0.0835
-0.1725
-0.2922
-0.4476
1.7425
1.3219
0.8271
-0.6241
-0.2825
0.4481
-0.5011
0.1921
-0.27
0.8046
-0.8672
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2011.04.04
03274F8100000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
44.857
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
40.597
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
10 15 18202281386063353819
10591671 39 18339634547431825007
10595046 47 18409169943890604283
10670039 82 18261661671532500388
10730089 47 7853566911994210077
10835480 77 18341619265364046397
12596602 18 17418097602653061505
12838862 33 18337127674259799376
14251732 16 18343019974294410115
14257110 125 18410855443549848212
14528608 73 18333453148910795965
14774955 27 18411985775287791148
15183329 4 15068616089313603988
15196674 1 18409450318917746411
15342168 16 18342175549052918670
15961568 22 18202281420170644884
17844677 252 18264764540284061355
17980427 23 17988921129155985943
20567600 234 16702295720165254045
21049683 271 18334578998096416977
23272321 79 18411139130344883119
23559900 14 18047194330463429347
239999 70 18116431629520125718
245318 6 17630025084573468044
2838139 119 18336836307788178956
3472631 163 18265046947648971084
34797466 226 18041272249203222351
351380 3 8790891778675225264
4073 2 18272085007567382011
4325135 7 18410576159022101223
474 4 18272086097887259274
5104073 3 18269833289241816795
53794403 172 18119815703331050824
5486654 2 18260548896728592643
6327066 14 18337392639381789076
7808743 9 18338802204492584114
7970288 3 9078847272694091316
960060 61 5906043777236681482
9999458 23 18271806882528343038
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
388.77
16.6
2.44
0.78
0.95
0.51
-0.04
-10.85
-0.74
-2.11
-0.4
-0.58
-0.16
-0.12
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
828.024
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
214.4
Conformer
RMSD
7
2011.04.04
0.8
Diverse Conformer
ID List
6
2012.02.08
1
52
19
63
22
45
64
23
50
48
57
31
16
29
55
59
24
38
54
30
13
6
62
26
12
28
27
34
58
33
49
47
41
43
20
51
25
44
61
17
60
39
11
56
7
53
15
9
42
18
35
21
40
2
4
14
36
3
10
46
5
37
8
32
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
31
1 -0.28
10 0.09
11 0.54
12 0.72
13 0.54
14 0.36
15 -0.01
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 0.57
22 0.37
25 0.37
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.37
33 0.37
4 -0.57
5 -0.49
6 -0.73
7 -0.57
8 -0.8
9 0.14
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
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
1 8 donor
5 1 7 9 11 15 rings
6 10 16 17 18 19 20 rings
21
0
0
0
0
0
0
0
1
18