3032849
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
8
8
8
7
7
6
6
6
6
6
6
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
10
10
8
22
11
25
11
9
20
21
10
23
24
7
8
12
13
9
14
15
10
16
11
17
18
19
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
8
1
10
6
16
2
1
9
4
7
11
17
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
-2.0175
2.5692
2.9703
1.3709
-3.1615
-0.5903
0.0498
-2.0315
1.4531
-3.0235
2.4111
0.0118
-0.5921
-0.571
0.1061
-2.4025
1.8779
-2.7412
-4.0046
2.2828
0.7379
-1.4327
-3.8902
-3.4744
3.1787
2.0015
1.454
-0.1771
-1.9437
-1.5318
0.1448
-0.0127
0.6718
-0.6324
-0.1762
0.2019
0.8443
-0.8092
-0.6507
0.9665
0.751
-0.7465
-0.2105
0.3143
-2.3984
-2.5434
2.5347
-2.0214
-1.4936
1.9939
-0.0224
-0.4259
1.0998
-0.114
0.2192
0.5528
-0.8313
0.5007
-0.7533
-0.3045
0.0789
1.1458
1.0913
-1.4702
-1.3219
1.5306
-1.7565
-1.362
-0.2839
-0.1456
-0.6421
0.5426
-0.2983
1.1883
0.1211
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
002E471100000006
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
7.3879
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
45.73
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
107287 299 17418105333483411166
10857977 72 18202280333711937457
12162725 195 18335138678524216552
12716758 59 18195248811002834889
12897270 3 18412548716878098629
12932741 1 17916594115597315813
12932764 1 18266757791434902943
14325111 11 18412546509101449540
14390081 3 17917427584018649561
19973954 147 18268718220472444981
20201158 50 18411698798822133427
20711985 344 12325617058248912086
21028194 46 18060419127440833162
23552423 10 18337961073528165383
3248919 1 18411978031641136893
5084963 1 18059868246245325828
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
198.8
5.17
1.61
0.88
0.93
0.02
0.02
0.12
0.56
0.37
-0.06
-0.29
0.01
-0.03
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
371.64
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
123.5
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
6
13
66
50
28
65
17
57
75
35
74
9
52
22
61
39
47
69
12
63
21
34
43
40
64
33
15
72
53
51
3
37
60
11
36
44
62
38
5
24
59
25
48
19
55
32
18
67
54
27
20
56
1
45
2
26
49
14
31
23
41
8
29
16
46
10
76
7
42
58
70
68
71
4
30
73
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
15
1 -0.68
10 0.27
11 0.66
2 -0.65
20 0.36
21 0.36
22 0.4
23 0.36
24 0.36
25 0.5
3 -0.57
4 -0.99
5 -0.99
8 0.28
9 0.33
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
5
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
9
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 5 cation
1 5 donor
3 2 3 11 anion
11
2
2
0
0
0
0
0
1
1