27154
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
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
2
2
2
2
3
3
3
4
4
4
5
5
5
6
6
6
7
7
7
8
8
9
9
9
10
10
10
11
11
11
8
33
3
4
12
13
5
14
15
6
16
17
8
9
18
7
19
20
10
11
21
22
23
24
25
26
27
28
29
30
31
32
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
5
3
8
9
18
3
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
-4.4123
-0.2592
-1.3713
1.104
-2.774
2.263
3.6689
-3.1375
-3.813
4.02
4.7113
-0.4389
-0.2369
-1.1509
-1.3677
1.079
1.2805
-2.7996
2.0745
2.2471
3.703
-3.1699
-2.4273
-3.8685
-3.5567
-4.81
3.9071
5.0563
3.3844
5.7135
4.7302
4.4945
-4.6033
1.3924
0.1399
-0.8568
-0.3682
-0.3894
0.5764
0.0887
0.9825
-1.4416
-1.2594
1.1355
1.1059
0.3086
-1.8202
-1.0349
-0.5264
-1.3464
-0.3163
1.5431
0.7686
-0.0237
0.9509
1.7525
-1.5411
-2.4215
-1.1791
-1.2309
-1.5346
-2.0597
0.8292
1.2811
2.1013
2.2581
0.194
0.2065
-0.1377
-0.271
0.2954
0.0685
-0.3295
-0.287
-0.114
0.3006
0.0742
-0.2749
1.2893
0.3396
-1.221
-1.356
0.1898
1.3906
-0.4164
1.1497
-1.4203
-1.3812
0.0229
-1.2034
0.303
0.2543
1.3896
0.0758
-0.09
-0.244
1.1597
-0.3944
-0.2054
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00006A1200000002
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
9.5163
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
30.855
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10014705 185 18261107461647232845
10680689 15 18339932596645249795
11062470 55 18412828001542775036
12932764 1 17703501190117721710
13167823 11 18410008849250164874
14123238 8 18342176712757024862
14325111 11 18409730672844832094
15501527 16 18341899576119516833
17834072 33 18339923818043125334
17834072 8 18338800009553338518
18186145 218 17530681000667940922
190213 19 17240483628157583182
1986462 14 18409449193673348623
20645477 56 18411986832509291173
20645477 70 18271810086489270774
20828058 21 18343587369122199494
22485316 2 18411135844505082066
23402539 116 18412820291712586069
23402655 69 18342176674466303140
42 15 18260547810070289650
5104073 3 18409448085487358482
573450 72 18336254691442743875
6430166 295 18337669720021178869
77779 3 18409449193562546150
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
220.51
10.5
1.41
0.66
2.32
0.03
0.01
-1.37
-0.27
-0.57
-0.03
0.04
0.02
-0.15
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
393.746
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
144.3
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
2
18
22
25
65
52
6
64
43
7
34
44
5
15
61
24
56
13
63
41
8
62
50
28
32
38
58
3
59
17
51
10
57
11
12
47
60
4
16
31
27
55
23
26
53
54
29
39
14
40
20
19
37
30
9
35
48
46
33
45
49
1
21
36
42
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
3
1 -0.68
33 0.4
8 0.28
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
6
1 1 acceptor
1 1 donor
1 9 hydrophobe
3 2 3 5 hydrophobe
3 4 6 7 hydrophobe
3 7 10 11 hydrophobe
11
1
0
1
0
0
0
0
1
1