12303036
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
17
17
17
17
17
17
17
17
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
2
3
4
5
6
7
8
9
9
9
9
10
10
10
11
11
12
12
14
14
15
15
15
16
17
11
12
13
13
14
16
17
18
10
11
14
19
12
15
20
13
17
13
18
16
21
16
22
23
24
18
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
9
10
11
14
19
1
1
10
9
15
12
20
2
1
11
1
9
13
17
1
1
12
2
13
10
18
2
1
14
5
9
16
21
1
1
16
6
15
14
24
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
0.316
1.2286
-0.5118
2.2803
-2.9142
-4.295
2.575
3.1459
-0.6723
-0.4085
0.5115
0.886
0.7632
-2.1205
-1.7173
-2.7747
1.7425
1.9653
-0.5787
-0.2113
-2.1973
-1.7257
-1.892
-2.9926
2.4752
-2.8461
-0.7672
-0.2489
2.2622
-0.9359
2.3134
-0.9908
0.6784
-0.8396
1.019
-1.1492
-0.2887
0.7437
-1.5721
-0.4757
0.9569
-0.3346
1.2574
-0.9438
0.7119
-2.0422
-2.3743
-0.2925
-1.3408
-0.1589
-2.3584
-2.2131
0.5685
-0.0577
1.0804
1.8098
0.575
0.9047
-0.3927
0.0859
-1.2104
0.0794
0.605
0.7299
0.504
0.7894
1.5062
1.9822
-1.0074
-0.3804
1.331
1.7893
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00BBBABC00000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
85.6684
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
10.205
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10863032 1 18196939868086087175
10948715 1 17844248647023539640
11578080 2 17241587499288344396
12011746 2 18261949751756896984
12423570 1 15535515756601751810
12633257 1 18192700147028483808
13134695 92 17750216132125593631
13140716 1 18262233322535477233
14142880 1 16763348581573410944
14178342 30 18339924788700420899
14181834 199 17240495679698873982
144361 1 18056509242227319789
14817 1 11970779633333409798
15375462 478 18341599447698640201
15775835 57 17701820105642673273
16945 1 18343302526632607459
1813 80 16734676252094840634
19765921 60 16809875288075662556
20559304 39 17967822694692603793
21501502 16 18335702710888479057
21524375 3 17773313646015738416
22112679 90 18042134175782356089
2334 1 18262246508374920619
23402539 116 18339059550469710675
23419403 2 17117185201804497022
23526113 38 17843155608275657862
23557571 272 17917716794922238681
23559900 14 18410020961004757078
2748010 2 18336270131813002608
3286 77 18261100868323690443
5845 1 16878485895891043948
7364860 26 18341899575576126458
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
385.39
4.87
2.64
1.87
3.72
0.6
1.07
-0.13
-1.67
-0.4
-0.12
-1.23
-0.15
-0.03
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
766.947
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
226.1
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2010.07.16
1
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
13
1 -0.29
11 0.43
12 0.43
13 0.58
14 0.29
16 0.29
2 -0.29
3 -0.29
4 -0.29
5 -0.29
6 -0.29
7 -0.14
8 -0.14
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
0.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
2
5 9 10 14 15 16 rings
7 9 10 11 12 13 17 18 rings
18
6
6
0
0
0
0
0
1
1