450916
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
9
8
8
8
7
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
18
1
2
2
3
3
4
5
5
5
6
6
6
6
7
7
8
8
9
9
10
12
13
13
14
10
11
23
12
24
11
7
19
20
7
8
15
16
11
17
9
10
12
18
13
14
14
21
22
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
2
2
1
1
1
2
1
1
7
5
6
11
17
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
0.7431
-1.7153
2.6941
-3.346
-3.2277
-0.9674
-2.0206
0.4349
0.9138
1.2126
-2.4402
2.2077
2.5068
3.0041
-1.2081
-0.9767
-1.6646
0.2928
-3.0046
-3.5577
3.1267
4.0129
-2.0004
2.0104
2.696
-1.5503
-2.4084
-1.4138
1.3224
0.7671
0.5674
0.4463
-0.8455
1.4477
-0.8866
-1.1443
1.1489
-0.1471
0.1583
1.8069
0.9218
-1.6202
2.3158
1.0614
1.9255
-0.3736
-2.4847
-2.9677
-0.2292
-1.2455
0.3117
0.3254
0.1527
0.9255
-0.1754
0.462
0.6045
-0.0948
-0.3077
0.1776
-0.5214
-0.3853
1.8081
1.2811
-1.1497
1.0461
0.2069
1.0817
-0.9596
-0.7194
-1.3342
0.7189
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0006E16400000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
24.8402
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
35.579
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
12897270 3 18191020308146431309
12932764 1 17988923426572871233
14128692 85 18272370905610944016
15279308 51 18341041930921104743
15375462 189 18200601418164075747
15775835 57 18335710437518774773
16945 1 18194115437415008266
18619055 16 18339638936698536389
19422 9 18410016524514601739
20645477 70 18270399515991624863
23402539 116 18334294241584557830
23463225 33 18340207371351665887
23552423 10 18267864054767196421
23598291 2 18338804411868351857
2748010 2 18411131407540004326
63268167 104 18408326566352347888
6338986 31 18045208350480807922
6992083 37 18197229044050189545
7364860 26 18199746006538873360
7832392 63 18410576158574253657
90525 40 18201723925057187071
9939556 21 18410856538391968801
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
258.25
5.13
2.23
0.85
1.91
0.1
0.04
-1.36
0.43
-0.61
0.11
0.12
-0.1
-0.56
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
537.934
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
146.5
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
20
6
13
21
18
25
15
7
14
10
11
23
3
24
12
22
19
2
16
8
4
5
9
17
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
21
1 -0.19
10 0.19
11 0.66
12 0.08
13 -0.15
14 -0.15
18 0.15
19 0.36
2 -0.65
20 0.36
21 0.15
22 0.15
23 0.5
24 0.45
3 -0.53
4 -0.57
5 -0.99
6 0.14
7 0.33
8 -0.14
9 -0.15
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
3
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
7
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 cation
1 5 donor
3 2 4 11 anion
6 8 9 10 12 13 14 rings
14
1
0
1
0
0
0
1
1
6