6549
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
28
29
8
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
1
1
1
2
2
2
3
3
3
4
4
4
5
5
5
6
6
7
7
8
8
9
9
9
10
10
10
11
11
2
21
3
5
6
4
12
13
7
14
15
16
17
18
11
19
8
20
9
10
22
23
24
25
26
27
28
29
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
2
1
1
1
1
1
1
1
1
1
1
1
2
1
3
5
6
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
28
29
2.5076
1.883
0.3689
-0.4866
2.5075
2.1411
-1.9254
-2.9016
-4.3257
-2.6098
2.841
-0.0094
0.2328
-0.3903
-0.1374
2.2879
3.601
2.1479
1.7142
-2.1827
2.1069
-4.5922
-5.0055
-4.4864
-3.1266
-1.5505
-2.9756
2.9549
3.3104
-0.9774
-0.4122
-0.715
-0.1797
-1.1429
1.08
-0.5861
0.089
-0.3726
1.4061
1.8107
-0.315
-1.8028
0.906
-0.5931
-2.2162
-1.0598
-0.7622
1.6101
-1.5444
-0.5717
-0.5032
0.3604
-1.3298
2.2142
1.6655
1.3876
2.879
1.3791
-1.4002
-0.2342
-0.3439
0.8095
0.9608
-0.2757
0.6467
0.0107
-0.1177
-0.6568
0.6008
-1.2958
-0.4294
0.9086
1.7628
0.915
0.945
1.9218
-1.1263
1.0956
-2.1882
-1.1713
0.3282
0.3893
-0.1283
-0.7108
-1.6897
0.4489
1.4764
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0000199500000007
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
16.2723
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
12162725 195 18410008814969151665
12616999 72 17561084751791022415
12932764 1 18261119555969079259
14325111 11 18333730213114297201
14344429 50 18408603643672800986
14390081 3 18259703397972234169
15775835 57 18201156675540886829
17041 50 18269282270269465972
170605 34 18341050834509674032
18186145 218 18408889503705508969
19973954 147 18335424547368625989
20606313 2 18341893021419258793
20645477 70 18272653433124038087
20653085 51 18341340976857027713
20671657 53 17987533506710878110
21524375 3 17981886655635610376
21947302 44 18408321116054744976
22096605 113 18342454902052196633
230 275 18041283244008432124
23557571 272 18190754217853435859
3248919 1 17775287144812296067
57812782 119 18333728001084898387
8030462 33 17822018583652446963
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
220.51
6.67
1.51
1.02
4.8
0.57
0.11
0.69
0.18
-0.96
-0.08
-0.54
-0.15
0.53
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
410.188
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
139.5
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
7
41
12
38
13
39
29
20
50
44
34
9
16
52
28
17
30
32
33
5
42
26
10
36
18
35
15
27
8
31
37
21
2
23
24
46
11
40
22
48
19
3
49
1
47
45
14
51
25
6
43
4
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
14
1 -0.68
10 0.14
11 -0.3
19 0.15
2 0.42
20 0.15
21 0.4
28 0.15
29 0.15
4 0.14
6 -0.29
7 -0.29
8 -0.28
9 0.14
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
4
1 1 acceptor
1 1 donor
1 11 hydrophobe
3 8 9 10 hydrophobe
11
1
0
1
0
0
0
0
1
1