15051717
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
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
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
4
4
5
6
7
7
7
8
8
9
9
9
10
10
11
12
12
13
13
14
15
15
16
17
17
17
18
18
19
19
20
21
21
22
23
24
25
25
25
8
11
11
30
14
20
24
23
24
9
10
14
12
15
10
11
26
12
27
13
28
29
16
18
17
16
19
20
31
32
33
34
35
21
36
22
22
23
37
38
25
39
40
41
1
1
1
1
2
1
1
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
2
1
1
1
1
1
1
1
2
1
2
1
1
1
1
1
1
1
1
9
7
10
11
26
3
1
10
7
9
12
27
3
1
11
1
2
9
13
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
30
31
32
33
34
35
36
37
38
39
40
41
1.9688
2.9996
3.4743
-2.0499
-4.5758
-2.5025
2.0385
1.1837
2.8222
2.7543
2.1311
1.9855
0.7507
2.359
-0.11
-0.3856
1.1501
0.5761
-1.1102
-1.678
-2.3863
-2.6699
-3.4204
-2.4591
-2.8462
3.6915
3.5821
2.702
1.3805
3.9139
0.2276
1.2515
1.085
1.4305
-0.3618
-0.8865
-3.6743
-3.1082
-1.9838
-3.1742
-3.6719
1.4435
-0.5074
-1.1865
-1.6215
2.133
-2.0483
-0.1686
2
-0.1038
1.0419
0.0396
2.2717
-0.6337
-1.0177
1.4741
0.158
-1.7509
-1.8279
2.231
-0.3548
1.7031
0.4151
2.4959
-2.4085
-3.7774
-0.7481
1.2441
3.0656
2.6357
-0.2656
-1.3762
-2.814
-1.6179
-2.3728
-2.3312
3.2408
0.0136
3.5052
-4.2653
-4.3784
-3.701
1.7166
2.409
-2.6876
1.0964
-1.153
-1.1603
-1.1555
0.6963
0.051
-0.8987
1.4047
-0.5006
1.5181
-2.2011
0.502
0.9477
-2.7159
2.1113
-0.1258
0.7566
-0.3003
0.1426
-0.9461
0.0086
0.4841
0.0499
-1.5639
-0.2592
-1.3388
2.1842
-2.2631
-2.4817
-3.7992
2.504
2.2806
-0.4636
0.0216
-1.2664
0.9448
-0.3686
1.1958
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00E5ABC500000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
101.1817
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
41.568
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10863032 1 18261100890347231008
11582403 64 16978082905977510216
11640471 11 17095538274284704396
12202030 40 17632305591668366706
13140716 1 18187629324023966649
14142880 1 12331065387192960694
15664445 248 17758690231839841685
15852999 172 17773575183585143795
16945 1 18338235959903971952
17980427 23 18121748825197938296
1813 80 17903941176920827235
20600515 1 18195789800683418968
20645476 183 17096106700564261361
20691752 17 18123488316933212631
20775438 99 17772721954753310855
20775530 9 17630076873178528686
20905425 154 18120649394762532153
21285901 2 18200026399880255655
21330990 113 17044077707369222329
22889148 1 17900297197194856847
23419403 2 17418100901483609606
23557571 272 18271235118589270057
23559900 14 18338793421885844392
238 59 17060047134267493205
3060560 45 18046896096534535117
5262128 65 18192731143759790788
57527585 103 16834653710426610863
9999458 23 14925644251955800537
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
469.31
5.81
3.42
2.36
2.27
1.06
-0.81
-0.65
-2.16
3.76
-0.43
-2.46
1.3
1.31
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1030.14
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
250.5
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
1
24
41
7
16
39
19
45
15
44
17
14
31
28
6
22
12
23
5
8
30
42
27
20
34
13
38
18
3
2
29
37
36
25
26
11
9
21
10
35
4
40
32
33
43
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
33
1 -0.26
10 -0.05
11 0.79
12 0.46
13 -0.17
14 0.57
15 0.1
16 0.03
17 0.06
18 -0.3
19 -0.15
2 -0.68
20 0.08
21 0.09
22 -0.15
23 0.42
24 0.66
25 0.06
26 0.1
27 0.1
3 -0.57
30 0.4
34 0.15
35 0.15
36 0.15
37 0.15
38 0.06
4 -0.23
5 -0.57
6 -0.57
7 -0.36
8 -0.49
9 -0.05
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
4.6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
8
1 2 acceptor
1 2 donor
1 3 acceptor
1 5 acceptor
1 6 acceptor
6 1 8 11 13 15 16 rings
6 15 16 19 20 21 22 rings
7 1 7 8 9 10 11 12 rings
25
3
0
3
0
0
0
0
1
1