5360515
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
8
8
8
8
7
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
2
2
3
4
4
5
5
5
6
6
6
6
7
7
8
8
9
9
10
10
10
11
11
12
12
12
13
13
14
14
14
15
16
16
16
17
17
17
18
18
18
20
21
21
21
22
22
23
23
24
25
9
20
7
45
19
24
48
8
13
16
7
9
10
11
8
12
14
26
19
27
13
28
29
15
20
17
30
31
32
33
15
34
35
23
18
36
37
19
38
39
21
22
40
24
22
41
42
43
44
25
46
25
47
1
1
1
1
2
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
1
1
1
1
1
1
1
2
1
1
1
1
1
2
1
1
1
6
7
9
10
11
1
1
7
2
6
8
12
1
1
8
5
7
14
26
1
1
9
1
19
6
27
2
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
-2.5638
0.7024
-3.9552
-3.7703
2.3452
-0.4795
0.1507
1.3178
-1.8429
0.5661
-0.9242
-0.8931
1.871
0.8094
-0.3254
3.5989
-2.0392
4.6673
-2.7257
-2.0791
6.0193
5.1197
-0.8918
-2.6452
-2.0324
1.7872
-1.7383
0.1725
0.7956
-1.3004
-0.4219
1.7328
2.6053
0.4416
1.6227
3.9446
3.4737
-1.7052
-2.7759
4.6609
6.1814
6.8842
5.3765
4.6855
0.0674
-0.4713
-2.4565
-4.0426
-0.1622
2.7343
1.7975
-2.7316
0.5248
0.6641
1.5658
0.7397
1.0698
0.3527
-0.6157
2.0766
-0.2191
-0.5759
-1.2606
-0.0205
2.7886
0.0078
1.8586
-1.0651
-0.5357
-1.2826
-2.4714
-2.2639
-2.9757
1.3679
1.6683
-0.3598
1.2696
1.2637
2.7898
-1.2802
-0.1841
-0.3019
-1.2889
0.5997
-1.0375
3.6795
3.1145
0.9065
-0.9587
-0.0372
-1.281
-2.211
3.0641
-3.0269
-3.9215
-2.0953
-1.4905
-0.1427
-0.2468
-0.799
0.0749
-0.5848
0.4869
1.1271
-1.1673
-1.6816
0.0348
1.4961
-1.0965
1.8165
1.1003
0.5839
0.7792
-0.4605
-0.1954
-0.5728
-0.1252
-1.0659
1.4986
-0.2055
0.8362
1.8963
-2.0793
-2.4187
-2.2401
2.1067
2.1835
-0.8534
-1.9092
2.8144
1.9789
1.4203
0.9722
0.2392
1.5224
-1.0667
0.8587
-0.5456
-2.1183
-0.7162
-0.7999
2.3325
1.1661
-1.4831
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0051CB8300000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
90.0301
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
57.895
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
107951 10 18267589004961529167
10863032 1 18342170012660855498
10948715 1 18122066403284188369
1100329 8 18410578387789095481
11315181 36 18408887326911334078
11578080 2 16412987844193709856
12035759 4 17240473758380999594
12293681 4 17917437484134759529
12423570 1 12139163079049058181
12788726 201 18335977635987718763
13134695 92 17839182158015226151
13140716 1 18201724002366955625
13544653 18 18268997668678103662
13583140 156 17704067383536206118
13994607 96 13840270277591013854
14251740 79 18261110777035113018
14713325 29 18130795524838930854
14790565 3 17978229353117182768
14866123 147 18409171008890084939
15209289 33 18334576854089447899
16752209 62 18115012104242196003
16945 1 17970600043947819721
1813 80 17273436039350991556
200 152 14045447904962073476
20775438 99 16681731897810877879
23402539 116 18411134715044682500
23419403 2 17417803015009165049
23557571 272 18341615931978619166
23559900 14 18411976945879515928
2748010 2 17104232357976976155
3027735 51 18409174298582072890
3178227 256 18264506018093408585
394222 165 17391624485203103497
4058900 60 17829046507912808609
4921388 177 18335991895816743430
5845 1 11002026214804448553
59755656 520 18337105645271623237
70251023 43 17912625093712879063
9709674 26 18338793550212720816
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
486.03
7.67
3.09
1.52
13.29
0.56
-0.13
2.09
2.3
-3.89
-0.79
-0.13
0.14
0.09
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1098.767
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
252.3
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2010.05.05
1
2
3
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
32
1 -0.36
11 -0.14
13 0.27
14 0.14
15 -0.14
16 0.37
17 0.06
18 -0.19
19 0.45
2 -0.68
20 0.08
21 -0.2
22 -0.2
23 -0.15
24 0.08
25 -0.15
3 -0.57
4 -0.53
40 0.1
41 0.1
42 0.1
43 0.1
44 0.1
45 0.4
46 0.15
47 0.15
48 0.45
5 -0.81
6 0.14
7 0.28
8 0.27
9 0.34
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
2012.05.21
11
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 donor
1 5 cation
5 1 6 9 11 20 rings
6 11 15 20 23 24 25 rings
6 5 6 7 8 10 13 rings
6 6 7 8 11 14 15 rings
6 6 7 9 12 17 19 rings
25
4
4
0
0
0
0
0
1
9