237353
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
17
17
16
8
8
8
8
7
7
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
2
3
3
3
3
6
7
8
8
9
9
10
10
11
11
12
12
13
13
14
14
15
15
16
17
18
18
19
19
20
21
4
5
10
11
22
23
16
22
17
23
12
14
13
15
16
24
17
25
18
26
19
27
20
21
20
28
21
29
1
1
2
2
1
1
2
2
1
2
1
2
2
1
2
1
1
1
1
1
2
1
2
1
2
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
5.0843
-5.0788
-0.0002
0.0211
-0.0645
2.7522
-2.7365
3.6666
-3.656
1.4181
-1.4375
1.9859
-1.9807
1.9828
-1.9824
3.1185
-3.1121
3.1154
-3.1137
3.6831
-3.6787
3.2085
-3.1954
1.5506
-1.5404
1.5531
-1.5529
3.5425
-3.5419
-0.4579
-0.4728
2.0227
1.6122
3.4389
-3.5207
-3.5286
-1.5535
-1.5648
1.3231
1.3072
0.1668
0.1607
1.9202
1.9132
-0.3923
-0.4015
1.3612
1.3511
0.2049
0.1938
-2.5373
-2.5468
-0.3101
-0.3095
2.8174
2.8085
1.8379
1.8258
-1.6203
-1.6181
1.0639
2.4608
0.7267
-0.0887
-0.09
0.8275
0.8284
0.3239
0.3122
0.8588
0.8592
-0.8031
-0.8036
0.2668
0.2679
-1.3951
-1.3949
-0.8603
-0.859
0.3685
0.3683
1.7337
1.7341
-1.2398
-1.242
-2.2737
-2.2742
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00039F2900000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
45.163
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
30.466
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10498660 4 14273456959454947781
10616163 171 18408611382681992838
12363563 72 17561074796036140277
12506688 2 18413389855963141912
12553582 1 18341620308159644186
12670546 177 17894351072856329140
12707595 3 18202001079070145793
12788726 201 17915187810361748713
12892183 10 12535341320329395357
13122387 1 17402892718124707050
13383661 66 17766601127818992022
13533116 47 17699290181765869611
14251757 17 18042394751479924463
14950920 106 13038890110941732204
15342168 16 11747210209335444589
20775530 9 18265898145278610187
21475661 188 10374502957186220795
21713013 43 18261678180864027413
22393880 68 18260554420299219828
23379529 103 18270982214231222502
23559900 14 18335131054968134069
238 59 17531824553117204120
238078 22 18341628022211278688
2838139 119 15647913659622356252
3004659 81 18187639150998400706
312425 83 17386849413556392172
314173 41 18341620364047037605
46194498 28 17604999302297524797
463206 1 18341320163277212863
474 4 10809334508593013117
6433294 58 18337951315257292143
7808743 9 8717954601099423722
7970288 3 17632582643024163310
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
447.48
9.51
3.58
1.59
0.07
2.28
-0.05
5.26
4.67
-0.02
-0.64
0.01
-0.64
-0.01
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
943.11
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
251.6
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
12
11
9
19
20
3
2
10
8
18
15
16
17
6
7
14
13
5
4
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
29
1 -0.18
10 -0.01
11 -0.01
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.18
17 0.18
18 -0.15
19 -0.15
2 -0.18
20 0.18
21 0.18
22 0.79
23 0.79
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 1.32
4 -0.65
5 -0.65
6 -0.49
7 -0.49
8 -0.48
9 -0.48
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
4
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
6
1 4 acceptor
1 5 acceptor
1 8 acceptor
1 9 acceptor
6 10 12 14 16 18 20 rings
6 11 13 15 17 19 21 rings
23
0
0
0
0
0
0
0
1
1