80532
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
17
17
17
8
8
8
7
7
7
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
2
3
4
5
6
7
7
7
8
8
8
9
9
9
13
13
13
14
14
14
15
15
15
16
16
17
17
18
18
16
17
18
10
11
12
10
11
13
10
12
14
11
12
15
16
19
20
17
21
22
18
23
24
25
26
27
28
29
30
1
1
1
2
2
2
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
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
3.1219
2.1155
-5.1925
2.6553
-1.0671
-1.6094
0.8079
0.5369
-1.3661
1.4292
-0.5831
-0.8673
1.6767
1.1413
-2.8169
2.0592
1.384
-3.4254
1.1709
2.582
2.0849
0.4804
-3.2625
-3.06
1.1733
2.5914
2.0605
0.4475
-3.2238
-3.0169
-4.1764
4.7476
-0.5807
0.3137
-2.459
2.1506
-1.0978
1.2564
-0.1553
0.1648
-1.3242
1.1634
-2.2714
2.5862
-0.3222
-2.7491
3.1245
-0.371
-3.0787
-2.0322
2.5559
3.2704
0.5012
-1.2439
-3.0257
-1.9687
2.4728
3.1994
0.5525
-1.2039
0.8394
0.8851
0.8462
-0.4507
-0.3546
-0.4434
-0.4474
-0.4598
-0.4447
-0.4551
-0.4137
-0.4513
-0.4765
-0.467
-0.4725
0.9142
0.9329
0.9189
-1.0199
-1.0477
-1.025
-1.0132
-1.0436
-1.0152
1.4943
1.467
1.4947
1.4946
1.4706
1.4996
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00013A9400000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
19.7195
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
20.297
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10411042 1 18194402195487115743
10493431 412 17764877188059646841
12532896 13 17836653298034791069
13140716 1 18122626312342371592
13955234 65 18338243764392149563
14178342 30 17906736161052771321
15042514 8 17688030812660212683
15475509 84 18124616197204971489
16945 1 18410567422478352959
20510252 161 16973908932526471600
21041028 32 18194968430952777259
21524375 3 17912083055701624253
21731228 192 17907015432210287824
2334 1 17762056940185197270
23419403 2 18042101220724998391
23558518 356 17619350252569913782
2748010 2 18194957444257454022
3091708 16 9214877759790223130
31174 14 18409452483776578735
352729 6 16609135564432637527
54173680 148 17687467862443053895
58807428 26 18123177172226930392
7364860 26 18341901821775190615
81228 2 17402049998295669342
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
343.49
5.86
5.77
1.01
8.65
2.87
-0.2
-2.95
-2.32
-8.61
-2.32
-0.01
0.03
0.04
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
658.859
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
212.4
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
1
8
7
6
3
4
2
5
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
18
1 -0.29
10 0.69
11 0.69
12 0.69
13 0.3
14 0.3
15 0.3
16 0.29
17 0.29
18 0.29
2 -0.29
3 -0.29
4 -0.57
5 -0.57
6 -0.57
7 -0.42
8 -0.42
9 -0.42
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
4
1 4 acceptor
1 5 acceptor
1 6 acceptor
6 7 8 9 10 11 12 rings
18
0
0
0
0
0
0
0
1
1