4794
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
15
8
8
8
8
7
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
4
4
5
6
6
6
7
7
7
8
8
8
9
9
10
10
10
2
3
7
10
22
11
23
11
9
20
21
8
12
13
9
14
15
11
16
17
18
19
1
2
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
9
6
8
11
16
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
-2.5521
-2.5619
-2.6416
2.763
3.6155
1.6792
-1.0082
0.2508
1.556
-3.8498
2.7491
-1.007
-1.0238
0.2331
0.2103
1.6069
-3.8822
-3.7025
-4.8208
1.6624
2.5768
-3.3474
3.5361
-0.2041
0.2982
-1.6801
-1.6132
0.1856
1.8443
0.4933
-0.1813
0.4367
0.7272
-0.3066
1.5617
0.4099
-0.1529
-1.2455
0.3633
0.5328
1.8012
0.4566
1.94
2.2107
0.1167
-2.0911
-0.0659
-1.5964
0.111
0.3413
-0.7456
0.169
0.5582
0.0224
0.5424
0.6982
-0.0345
0.3176
1.651
-1.0752
0.286
1.6345
1.774
0.5526
0.2738
-0.8456
0.483
-2.1552
-0.0281
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
000012BA00000007
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
1.9702
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
25.43
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10130415 120 18060702771191587849
10219947 1 11024102144837105594
12932764 1 17749379382407488633
14144814 61 18342457023660409475
14325111 11 18341895233448378273
14390081 3 14490190509599320044
14577589 140 17275107219525681181
15775835 57 18260272944742402923
18186145 218 18410290328347327880
20201158 50 18342458127462047847
20211469 26 12319735843392153161
20645477 70 18335419002550223978
23380061 50 13614228279095489991
23402539 116 14836119906772956089
23552423 10 18338796839651085529
3248919 1 18270667770763300241
93112 12 18411418440399665737
9939556 21 18341895220742908801
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
201.77
6.71
1.37
0.93
0.5
0.11
-0.29
0.4
-0.29
-0.24
0.18
0.46
-0.06
-0.22
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
363.183
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
130.2
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
7
40
23
33
41
35
37
25
43
16
29
39
19
26
42
36
3
21
24
13
10
14
6
34
12
2
18
17
28
15
9
27
8
1
5
30
32
11
20
22
38
31
4
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
12
1 0.97
11 0.66
2 -0.77
20 0.36
21 0.36
22 0.5
23 0.5
3 -0.7
4 -0.65
5 -0.57
6 -0.99
9 0.33
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
4
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
5
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
3 4 5 11 anion
11
1
0
1
0
0
0
0
1
1