6604119
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
30
31
32
33
34
35
36
37
38
8
8
8
7
6
6
6
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
1
1
1
2
2
3
3
4
4
4
5
5
5
6
6
7
7
7
8
8
8
9
9
10
10
10
11
11
11
12
12
12
13
13
14
14
15
16
16
6
35
15
37
17
38
5
8
22
6
7
18
9
19
10
20
21
11
12
23
13
14
24
25
26
27
28
29
30
31
32
15
33
16
34
17
17
36
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
2
1
2
1
1
5
4
7
6
18
2
1
6
1
5
9
19
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
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
-1.029
3.3652
4.811
-3.0054
-1.58
-0.7268
-1.2994
-3.2988
0.7624
-2.164
-2.9624
-4.7682
1.3797
1.4621
2.7484
2.8309
3.4741
-1.3237
-0.9058
-0.2568
-1.451
-3.264
-2.7776
-1.86
-2.0557
-3.2226
-3.3839
-3.3841
-1.8859
-5.0055
-5.0116
-5.428
0.8106
0.9808
-1.9538
3.384
2.7077
5.1446
0.6132
-2.084
0.1897
0.31
0.4808
-0.0677
1.9632
-1.0817
-0.0016
2.508
-1.9586
-1.2204
-1.0834
1.1383
-1.0228
1.1989
0.1183
-0.0597
-1.1279
2.0897
2.5854
0.8995
-1.4584
3.5314
1.9002
2.5357
-2.9621
-1.555
-2.0984
-0.6121
-2.2607
-0.9053
-1.9692
1.9915
0.4209
2.0943
-2.7816
1.0516
2.0107
-0.9431
-0.2605
-0.0667
-0.3779
0.7937
-0.6963
0.227
0.5081
-1.8284
-0.9757
0.6124
-0.0905
0.8553
-0.352
0.5938
-0.0098
-1.2971
0.9908
-1.0055
0.1943
0.7235
1.1102
-2.0714
-2.7324
-1.553
-0.8429
-1.9035
-1.1123
1.4926
0.855
-0.2041
-0.3593
1.3235
2.2379
0.8648
-1.1075
0.043
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0064C55700000003
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
33.6712
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
45.677
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11759241 127 18260830453272921660
12403259 415 18271795861694749504
12932764 1 18188210875348292954
13705890 14 18271804588883184562
15375462 189 17703790374666405731
16945 1 17917130788962100952
17357779 13 18189878955242722389
17834074 16 18343584044659425535
17844478 74 18410853278532799229
1813 80 18187652457160368717
18186145 218 18265336101625812144
18522851 268 18410569570120431980
187816 3 16950562216260312347
19141452 34 18271527598032055823
192875 21 16732987543767524420
19433438 38 18408882915304804614
200 152 17989490735818027258
20645477 70 17988075591264984119
20871999 31 18114450224405206775
21501502 16 17750502980174892040
21524375 3 16811787102620935045
21713013 43 18340211795357761854
22802520 49 18268136583211374788
23402539 116 17749101201538812020
23557571 272 18260545623731651501
23559900 14 18050838928500399978
2871803 45 18335414669070471767
3268164 11 17749102279485907077
58051976 100 18192715540249209767
6049 1 18411692158444192541
81228 2 17967816024883160753
83771 10 18272652385083134067
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
327.26
7.91
2.19
1.28
0.86
0.7
0.1
-3.12
-0.66
-1.22
-1.15
-0.49
0.35
1.2
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
662.3
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
192.2
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
3
11
8
16
13
19
21
18
12
7
10
5
15
14
20
9
17
22
6
1
4
2
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
20
1 -0.68
13 -0.15
14 -0.15
15 0.08
16 -0.15
17 0.08
2 -0.53
22 0.36
3 -0.53
33 0.15
34 0.15
35 0.4
36 0.15
37 0.45
38 0.45
4 -0.9
5 0.27
6 0.42
8 0.27
9 -0.14
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
5
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
9
1 1 acceptor
1 1 donor
1 10 hydrophobe
1 2 donor
1 3 donor
1 4 cation
1 4 donor
3 8 11 12 hydrophobe
6 9 13 14 15 16 17 rings
17
2
2
0
0
0
0
0
1
10