5032
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
8
7
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
2
3
3
3
4
4
5
5
6
6
6
7
7
8
8
9
9
9
10
10
11
11
12
4
21
3
9
18
4
6
13
5
14
7
8
15
16
17
10
19
11
20
22
23
24
12
25
12
26
27
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
2
1
1
1
1
2
1
1
1
1
3
2
4
6
13
3
1
4
1
3
5
14
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
25
26
27
-1.1048
-3.1613
-1.7438
-0.8642
0.6212
-1.504
1.2554
1.3125
-3.4536
2.6242
2.6813
3.3372
-1.5259
-1.0713
-0.4987
-2.2035
-1.6397
-3.4131
0.7078
0.8281
-2.0182
-3.1438
-3.024
-4.5395
3.1348
3.2361
4.4027
-0.8055
0.0083
-0.0869
0.1879
0.1644
-1.4758
1.3371
-1.0293
1.3146
1.3153
-1.0511
0.1212
0.6523
1.1593
-1.5624
-1.667
-2.2742
-0.7224
2.2707
-1.9601
-0.6936
1.4066
2.132
1.4591
2.2279
-1.9813
0.1042
-1.5486
0.3211
0.6923
-0.5482
-0.2575
1.2873
0.1136
-0.3698
-0.2426
0.3811
-0.1021
0.2734
1.4742
-1.0094
1.7103
2.1101
0.5495
-0.3427
0.2028
-0.649
-1.8608
-1.2877
0.3466
-0.2338
0.6743
-0.1832
0.4828
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
000013A80000000A
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
28.2934
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
25.374
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10219947 1 17988646259495811726
10608611 8 18408322211197714745
124424 183 18409165476570696056
12500047 106 18113618980007103907
12897270 3 10663822949054693993
12932764 1 17916871351510032688
14325111 11 18412544323068642865
14993402 34 17418093204501028796
15219456 202 18335706056625642048
15775835 57 17775003539447430008
16945 1 18271258122423388650
18186145 218 18335702676845180061
20201158 50 18408606933264393530
20645464 45 18186517713451639939
20715346 28 18340218460899104458
20871998 22 17842282458931473078
21501502 16 17896046622728268580
23402539 116 18409724067923557357
23402655 69 18200585909206202277
3248919 1 18040994106720290796
369184 2 18413107290180788963
5084963 1 15769509611745555445
57812782 119 18411699876943164865
63268167 104 17988926690843020296
69090 78 18411135853453927235
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
236.1
5.42
1.49
1.01
0.99
0.03
0.11
1.16
-0.56
-0.02
-0.21
0.37
-0.29
0.53
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
477.464
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
138.8
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
10
6
15
16
2
17
19
3
7
5
14
1
8
11
4
9
18
13
12
20
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
18
1 -0.68
10 -0.15
11 -0.15
12 -0.15
18 0.36
19 0.15
2 -0.9
20 0.15
21 0.4
25 0.15
26 0.15
27 0.15
3 0.27
4 0.42
5 -0.14
7 -0.15
8 -0.15
9 0.27
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
5
1 1 acceptor
1 1 donor
1 2 cation
1 2 donor
6 5 7 8 10 11 12 rings
12
2
0
2
0
0
0
0
1
1