54675779
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
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
8
8
8
8
8
8
8
8
8
7
7
6
6
6
6
6
6
6
6
6
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
1
1
1
2
2
3
3
4
5
5
6
6
7
8
8
9
10
10
10
11
11
11
12
12
12
12
13
13
13
13
14
15
15
16
16
17
17
18
18
20
21
21
22
23
24
25
25
25
26
27
27
28
28
28
29
29
29
30
32
32
33
14
41
15
42
17
43
19
20
51
23
52
22
30
57
31
16
28
29
31
55
56
14
15
16
34
14
17
18
35
36
19
20
22
37
21
25
19
23
24
26
27
24
26
31
38
39
40
30
32
44
45
46
47
48
49
50
33
33
53
54
1
1
1
1
1
1
2
1
1
1
1
2
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
2
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
2
1
1
1
12
14
16
15
34
2
1
13
14
18
17
35
2
1
14
1
13
12
36
2
1
15
2
12
19
20
1
1
16
10
12
22
37
1
1
17
3
13
21
25
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
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
0.3543
2.5845
-2.2545
0.1573
1.4114
-1.8834
3.0671
-3.5618
3.3645
4.0597
1.0797
1.5699
-0.9635
0.2187
1.5431
2.7323
-2.3758
-0.9887
0.231
1.7439
-3.1394
2.6792
-1.9026
2.2105
-3.2324
-2.9372
-4.1123
4.1838
5.0969
-3.7077
2.295
-4.8623
-4.6611
1.7115
-0.7026
0.0385
2.623
-2.7532
-4.2101
-3.4038
0.4827
2.6183
-1.7908
-4.3072
3.6086
3.9004
5.2213
4.9344
5.2049
6.08
1.3113
-1.1627
-5.6086
-5.2553
0.2135
1.0057
-4.184
2.6174
0.5267
2.8462
0.2107
-2.1043
-1.6278
-0.5784
-2.7786
-3.3277
1.2608
-3.4647
1.3497
1.6986
1.4898
0.2751
1.0888
2.0016
0.4898
0.3331
-1.1412
0.7331
-0.3274
-0.4931
-1.4339
2.7721
-0.4511
0.7485
2.5881
1.0579
-1.587
-2.827
-0.3899
-1.5558
2.329
2.5803
0.614
1.7638
3.7197
3.0376
2.1979
3.4068
-0.2013
3.6559
1.6542
2.6929
3.3881
2.7723
1.6607
0.0053
1.3323
-1.6911
-1.5535
-0.3624
-2.434
-3.0109
-4.4292
-3.4316
1.457
-2.2558
1.3571
-3.3238
-1.7411
-1.9962
2.4697
-0.511
1.2344
0.2015
0.9308
-0.1919
-0.3854
0.5921
-1.3122
0.7903
0.2129
-1.2755
-2.1049
-0.8006
0.5818
1.3276
-1.2142
0.4313
-0.8162
-0.1616
1.5981
-0.3995
1.2122
0.141
0.9053
1.8877
1.1591
-0.6656
-0.9908
1.2262
1.6501
-1.0891
-0.3955
-1.733
0.9039
-2.8987
1.0834
2.1668
-1.3229
0.2945
-0.7051
2.1132
1.4911
0.8094
-2.6135
-2.6433
2.6763
1.3981
0.6568
1.2374
-0.1479
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
0342494300000002
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
116.2084
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
96.611
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10675989 125 17192065259039785017
10863032 1 18338793408072754472
11421498 54 17898886588333214685
11578080 2 17968651605932396628
11595378 159 18341900709827027657
11640471 11 12607114046719558277
12166972 35 8070036540360986032
12363563 72 15430033262192288679
12422481 6 17346594124485458142
12553582 1 18336841895719803831
12633257 1 18202004378032089577
12930653 34 18408597050423423348
13140716 1 17980201112636127945
13224815 77 18260551117057795225
13583140 156 18339630183640141765
13726171 33 17699885897381688368
13782708 43 16226873447547926842
14223421 5 18341901749056197685
14341114 328 18269280217016908328
14787075 74 18196937896859726188
14856354 85 18268711795781469918
14955137 171 17703240636259675728
17349148 13 17313110790656820288
17809404 112 17313093164485765931
17974551 9 17623834743608164482
1813 80 17095250202691848999
18981168 100 14836108988105986558
20775530 9 17607244255844533683
21033648 29 15267345145233179107
21421861 104 18337402573218710075
21756936 100 18058435677637918144
23559900 14 18190463744656541388
25222932 49 18198064883836575123
35225 105 18049702307500631010
3797600 57 18130788996784163840
392239 28 18267301109077081362
463206 1 17826516853758848803
469060 322 18192976322004962057
6287921 2 18334297526565269418
7097593 13 18339359660845223753
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
616.34
8.67
3.46
2.24
1.79
1.46
-0.96
0.22
4.53
-0.7
0.8
-0.24
0.12
-0.6
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1365.656
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
323.7
Conformer
RMSD
7
2011.09.13
0.8
Diverse Conformer
ID List
6
2012.02.08
2
6
4
3
5
1
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
42
1 -0.68
10 -0.81
11 -0.8
13 0.14
14 0.28
15 0.48
16 0.33
17 0.42
18 -0.12
19 0.49
2 -0.68
20 -0.06
21 -0.14
22 0.49
23 0.05
24 0.03
26 0.03
27 -0.15
28 0.27
29 0.27
3 -0.68
30 0.08
31 0.62
32 -0.15
33 -0.15
4 -0.57
41 0.4
42 0.4
43 0.4
44 0.15
5 -0.53
51 0.45
52 0.45
53 0.15
54 0.15
55 0.37
56 0.37
57 0.45
6 -0.53
7 -0.57
8 -0.53
9 -0.57
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
2.6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
19
1 1 acceptor
1 1 donor
1 10 cation
1 11 donor
1 2 acceptor
1 2 donor
1 24 anion
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 donor
1 6 donor
1 7 acceptor
1 8 donor
1 9 acceptor
6 12 13 14 15 18 19 rings
6 12 15 16 20 22 24 rings
6 13 17 18 21 23 26 rings
6 21 26 27 30 32 33 rings
33
6
6
0
0
0
0
0
1
168