151398
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
8
8
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
2
2
3
3
3
4
4
5
6
6
7
8
9
9
10
10
5
15
7
16
4
6
9
5
11
7
8
12
8
13
10
14
17
18
1
1
1
1
2
1
1
1
1
2
2
1
1
1
2
1
1
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
-1.6559
-2.9838
1.1607
0.4347
-0.9578
0.4941
-1.6243
-0.8983
2.6127
3.418
0.9285
1.0442
-1.405
3.0838
-2.6044
-3.2684
4.4943
3.0386
2.0229
-0.414
-0.3062
0.8849
0.853
-1.5291
-0.3699
-1.561
-0.2736
0.6932
1.8511
-2.4672
-2.5206
-1.1307
1.8132
-1.3429
0.6034
1.5685
0.038
-0.1165
0.1067
0.1096
0.0352
0.0296
-0.042
-0.0447
0.1852
-0.3012
0.1827
0.025
-0.1048
0.6615
-0.0193
-0.1635
-0.1946
-0.8161
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00024F6600000002
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
25.519
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
20.301
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11206711 2 18411693279551846573
12897270 3 18411699906786357406
13024252 1 11241960499466419054
14325111 11 18410575046441006856
16945 1 18411975892605109090
193761 8 17978791203526768979
20871998 184 18129105691426239022
21040471 1 18267581317048936826
23235685 24 18410006654363127399
23402655 69 18196352759949402997
23552423 10 18191305974921909362
2748010 2 18195248814860062783
369184 2 18334572460416979770
5084963 1 18202565072779423066
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
194.06
4.08
1.67
0.62
2.06
0.17
0
0.62
-0.31
-0.65
0.01
0.08
-0.01
-0.12
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
405.506
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
110.8
Conformer
RMSD
7
2009.12.11
0.4
Diverse Conformer
ID List
6
2010.05.05
2
1
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
18
1 -0.53
10 -0.3
11 0.15
12 0.15
13 0.15
14 0.15
15 0.45
16 0.45
17 0.15
18 0.15
2 -0.53
3 0.03
4 -0.15
5 0.08
6 -0.15
7 0.08
8 -0.15
9 -0.18
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
1
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
4
1 1 donor
1 10 hydrophobe
1 2 donor
6 3 4 5 6 7 8 rings
10
0
0
0
0
0
0
0
1
10