493570
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
8
8
8
7
7
7
7
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
2
2
3
3
4
4
5
6
7
7
7
8
8
9
9
10
10
10
11
11
11
12
12
13
13
14
14
15
15
16
17
18
18
19
20
20
21
21
22
22
23
25
25
25
26
26
26
11
37
13
38
14
39
20
47
24
27
12
15
16
17
19
16
27
24
27
46
12
13
28
29
30
14
31
20
32
17
18
19
22
21
33
24
34
35
23
25
23
36
26
40
41
42
43
44
45
1
1
1
1
1
1
1
1
2
2
1
1
1
1
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
2
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
11
1
12
13
28
1
1
13
2
11
14
31
1
1
14
3
13
20
32
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
1.5771
3.7723
5.718
5.5145
-4.6591
-1.5992
-0.3946
-2.9293
-1.0056
-3.1235
1.9687
0.9205
3.3813
4.443
-0.7744
-1.2594
-2.0408
0.0439
-2.5894
4.54
-0.3785
-2.4555
-1.6286
-3.5852
0.5333
-2.1039
-1.8857
1.972
0.8753
1.2031
3.3733
4.2237
1.0369
3.6022
4.8737
-3.4369
0.7995
4.6643
6.3691
1.4773
0.784
0.0677
-3.1083
-2.1525
-1.4395
-3.7395
5.2118
1.7039
-0.2458
1.243
0.0984
1.6319
4.6697
0.1687
-0.352
2.4739
3.1865
0.5944
0.4004
0.8488
1.0385
-1.1628
1.2169
-1.3962
-2.2771
0.8705
-0.1709
-3.5763
-2.7049
-3.7907
1.9285
-4.7204
-5.168
3.4912
-0.3016
1.3221
-0.3658
1.7451
1.9412
-2.1606
-0.3935
-1.0631
-2.8635
1.4293
-0.0534
1.3538
-4.3846
-5.2658
-5.4054
-5.1583
-5.7832
-5.6435
3.9683
0.8746
0.6395
-1.5605
-0.2447
2.2992
1.0671
-0.5235
-0.6768
0.4768
-0.6013
0.2663
-0.1701
-1.2722
-0.7328
0.3673
-0.3984
-0.3852
0.1756
-0.6628
0.2258
1.2962
-0.369
0.4666
0.1958
0.5726
-0.6716
0.521
-0.3009
0.4584
-1.8685
-2.0007
-1.3654
0.949
-1.0858
1.8094
0.7577
0.9096
1.1539
-1.8967
0.4693
-1.1148
0.2441
-1.3876
0.9586
-0.3833
1.2498
0.4709
2.8008
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0007880200000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
79.2049
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
81.325
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10074138 170 18338781420665934291
10319926 262 18342446081202077976
10411042 1 17762626483061909870
10930396 42 17624374926320004938
1100329 8 18049730904136387507
11049842 53 18192457215763222094
11582403 64 17630304386258991126
12173636 292 18410293566921617508
12553582 1 17691980674975942694
12788726 201 17902245725495219774
13004483 165 17979067511568457163
13140716 1 18122627411875111277
13540713 4 17683539329716307205
138480 1 17112979565343524959
14178342 30 18337382834066326134
14844126 61 18263640834789327826
14849402 71 16538492389168436537
14866123 147 18410291402390390954
15042514 8 18337115686462198519
15131766 46 15178032679193307251
15230672 131 18192439576813351438
15320294 125 17970609828426659002
15326921 28 17976511968164487864
15927050 60 18269562645861818559
16728300 4 17532919524663868625
19591789 44 18122076307594668327
20028762 73 18200606916482045215
20554085 129 18128796578735866625
20600515 1 18055093179110405189
21033648 29 18269833125796390184
212916 134 18271236141076310008
21650355 55 18266177425220304453
21796203 349 17179721514946730258
23559900 14 17472137272271942997
23598288 3 17971214730781837574
3091708 16 8982140822277646431
3298306 158 18124878949854144844
350125 39 17832725473576403373
4409770 3 18262226815754722413
508706 21 18342461452320701342
5265222 85 18193583124460745214
532947 4 17619058439570128086
58807428 26 18338805511448603515
79837 15 18410294679218043651
90316 7 18194404613321075006
9981440 41 18264485079726595569
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
500.51
8.35
6.53
1.16
14.36
3.63
-0.27
-2.75
-3.7
-8.34
0.41
1.33
0.1
-0.14
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1073.508
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
273
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
1
9
5
26
29
25
23
11
17
15
2
27
16
20
18
24
7
6
22
8
21
19
3
14
10
4
28
13
12
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
34
1 -0.68
10 -0.49
11 0.28
12 0.37
13 0.28
14 0.28
15 0.1
16 0.5
17 0.18
18 -0.15
19 0.45
2 -0.68
20 0.28
21 -0.14
22 -0.15
23 -0.14
24 0.63
25 0.14
26 0.14
27 0.84
3 -0.68
33 0.15
36 0.15
37 0.4
38 0.4
39 0.4
4 -0.68
46 0.37
47 0.4
5 -0.57
6 -0.57
7 -0.52
8 -0.63
9 -0.66
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
16
1 1 acceptor
1 1 donor
1 10 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 8 acceptor
1 9 donor
6 15 17 18 21 22 23 rings
6 7 8 15 16 17 19 rings
6 9 10 16 19 24 27 rings
27
3
3
0
0
0
0
0
1
3