62465
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
8
8
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
3
3
4
4
4
5
5
6
6
7
8
9
9
9
10
11
11
11
7
11
8
23
4
5
6
9
12
13
7
14
10
15
8
10
17
18
19
16
20
21
22
1
1
1
1
1
2
1
1
1
1
1
1
2
1
2
1
1
1
1
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
2.0562
2.5412
-1.3282
-2.7195
-0.27
-1.0849
1.0314
1.2746
-3.4392
0.2165
1.7218
-3.2944
-2.7073
-0.5203
-1.9008
0.3918
-2.9136
-4.4548
-3.5094
1.3018
1.0737
2.6554
2.5172
-1.2312
1.4993
0.1015
-0.396
-0.803
1.4713
-0.3376
1.0324
-0.6603
1.9368
-2.6132
0.3306
-1.3153
-1.8556
2.1861
3.0066
-1.4163
-1.0219
0.2516
-2.8496
-2.9393
-3.1783
2.4707
0.0704
0.2666
-0.2924
-0.4945
-0.2035
-0.1935
-0.0156
0.0834
0.8255
-0.0055
-0.0408
-1.0823
-1.0933
-0.2851
-0.2596
0.0703
1.4186
0.6361
1.4279
-1.0244
0.78
0.0491
0.3118
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0000F40100000006
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
32.7565
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
20.297
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10219947 1 18264203789064089521
12423570 1 15106588457913052109
161256 15 18411422786785256636
16945 1 18339355387358259765
193761 8 18267300920051397916
20201158 50 18261108625456600539
20645477 70 18410845565294197727
20871998 184 17697025951393650790
20871998 22 18269844107520856990
21040471 1 17618217746776763100
23552423 10 18262801757087918308
241688 4 18192429662783275832
2748010 2 18338506431095192900
29004967 10 18262236724297099313
528862 383 18337383932818175251
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
214.64
4
2.31
0.71
2.44
0.45
0.03
1.27
0.64
-1.65
0.04
0.3
0.05
0.26
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
439.543
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
125.3
Conformer
RMSD
7
2009.12.11
0.4
Diverse Conformer
ID List
6
2010.05.05
6
3
9
12
10
7
4
5
8
11
1
2
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
14
1 -0.36
10 -0.15
11 0.28
14 0.15
15 0.15
16 0.15
2 -0.53
23 0.45
3 -0.14
4 0.14
5 -0.15
6 -0.15
7 0.08
8 0.08
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
4
1 1 acceptor
1 2 donor
1 9 hydrophobe
6 3 5 6 7 8 10 rings
11
0
0
0
0
0
0
0
1
3