28214073
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
16
8
8
7
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
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8
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9
9
10
10
10
5
8
11
24
11
5
7
15
6
12
9
10
13
8
11
14
16
17
18
19
20
21
22
23
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
5
1
6
4
12
2
1
7
4
8
11
14
1
1
2
5
10
1
2
3
4
5
6
7
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9
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24
-0.3582
3.3358
1.674
-0.0163
-0.8557
-2.3327
1.3006
1.1135
-2.7594
-3.1914
2.0898
-0.6769
-2.5231
1.8403
-0.4321
1.964
0.9074
-2.5756
-2.2275
-3.8294
-2.9559
-4.2537
-3.0856
3.868
1.7392
-0.0349
-1.4783
-0.4995
0.0224
-0.0478
0.1443
1.6302
-1.4935
0.5771
-0.5593
-0.5548
0.5129
-0.0093
-0.2234
2.0992
2.1732
-2.1217
-1.9324
-1.546
0.1544
0.3853
1.6646
-0.4811
0.4868
0.3242
0.9167
-0.9327
0.1561
-0.2084
-0.8369
-0.5617
-0.4617
0.8909
0.2267
1.0702
-1.1346
-1.7791
-1.8232
-0.0601
-1.4897
0.4168
-1.3118
-0.6911
1.874
0.6994
0.9446
1.0169
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
01AE833900000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
15.6212
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
35.576
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10219947 1 18202002105477301510
10857977 72 17632573872748046195
12382932 28 18202005395707171315
12423570 1 12764264086465494092
12897270 3 9871459907498846387
12932764 1 18260555536705834509
14128692 85 18409448119620223229
15375462 189 18260831496659804539
16945 1 18040716982487363732
20201158 50 17748826310609978819
20653091 64 18267303308021280137
21028194 46 10519977175602978919
23552333 60 18337967739175191952
23552423 10 18264210395024373805
29004967 10 17530965761194354252
3248919 1 17918281960883638301
5084963 1 18262230148723099389
528862 383 18117265076792903936
75552 356 18201719548358794715
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
213.5
4.57
1.64
0.96
0.9
0.33
0
-1.05
-0.78
0.16
-0.08
-0.05
-0.04
-0.7
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
408.329
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
133
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
10
4
5
11
8
12
7
9
2
6
3
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
10
1 -0.46
11 0.66
15 0.36
2 -0.65
24 0.5
3 -0.57
4 -0.9
5 0.5
7 0.33
8 0.23
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 acceptor
1 4 cation
1 4 donor
3 2 3 11 anion
3 6 9 10 hydrophobe
5 1 4 5 7 8 rings
11
2
2
0
0
0
0
0
1
1