24285366
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
9
8
8
8
7
7
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
2
3
4
4
5
5
5
6
6
7
7
7
8
8
8
9
9
9
12
13
13
14
14
15
15
16
12
10
11
6
27
7
10
21
11
26
8
17
18
11
19
20
10
12
13
14
15
22
16
23
16
24
25
1
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
1
1
1
1
2
1
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
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27
-0.4261
-0.7074
2.4979
4.723
0.4823
4.2358
1.6967
2.6558
-1.8216
-0.6369
3.0977
-1.6539
-3.1041
-2.7688
-4.219
-4.0513
2.1554
1.4531
2.1872
3.5379
0.456
-3.2551
-2.638
-5.2177
-4.9193
4.8132
4.3195
1.5224
-2.3777
1.0113
1.6824
-0.8287
0.3686
-1.5915
-1.3009
-0.3959
-1.2922
0.1515
0.9872
-0.9406
1.8256
-0.1023
1.2808
-1.3292
-2.6591
-1.543
-1.9463
0.0726
-2.0157
2.9023
-0.5262
1.9335
-0.3375
2.0129
-0.1427
0.5616
1.0553
-0.3278
-0.6899
-0.324
-0.7968
0.3488
-0.0121
-0.0087
0.4157
-0.0802
0.0527
-0.0831
0.0496
-0.0183
-1.756
-0.8166
1.3107
0.26
-1.1566
0.1016
-0.1361
0.0989
-0.0209
-0.7658
-1.1483
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
017290B600000003
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
31.4395
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
25.371
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10498660 4 18409168779379798644
10608611 8 18268708320815167485
11132069 177 18341041956627533451
11615756 256 18199472077698402009
11615757 297 17275102825573690363
11806522 49 18340761629082493127
122479 349 18410293618477074738
14787075 74 18340766031107349747
15196674 1 18411136909340349920
15219456 202 18272370824011989591
15536298 74 18270964544192012159
15775835 57 18410856534054667218
18186145 218 18198910214524479287
20510252 161 18341054034281415305
20528008 55 18411696565344090087
21524375 3 18341607079792721630
21652331 79 18410292510227708917
23402539 116 18410846685784659767
23557571 272 18200883984020534791
23559900 14 18196933266916973910
44154327 71 18408325484273978844
449060 62 18343022172679336042
5104073 3 18409449146186077011
6333272 397 18334859402639183835
633830 44 18268990891040369415
7364860 26 17907575831333430391
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
294.43
8.39
2.09
0.75
3.57
0.12
-0.02
-3.69
0.05
0.22
-0.02
0.28
0.06
0.17
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
606.72
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
168
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
3
39
38
40
8
25
1
26
45
48
37
10
42
44
9
46
14
5
41
11
34
50
15
19
21
12
23
49
36
33
18
20
47
13
27
28
35
17
30
24
43
4
31
32
16
6
2
29
22
7
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
23
1 -0.19
10 0.54
11 0.57
12 0.19
13 -0.15
14 -0.15
15 -0.15
16 -0.15
2 -0.57
21 0.37
22 0.15
23 0.15
24 0.15
25 0.15
26 0.37
27 0.4
3 -0.57
4 -0.44
5 -0.73
6 -0.39
7 0.3
8 0.06
9 0.09
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
5
1 2 acceptor
1 3 acceptor
1 5 donor
1 6 donor
6 9 12 13 14 15 16 rings
16
0
0
0
0
0
0
0
1
6