237831
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
8
8
8
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
2
2
3
4
4
4
4
5
5
5
6
6
7
7
7
8
8
8
9
9
9
10
11
11
11
12
12
13
13
14
14
14
15
15
18
18
18
16
18
17
38
17
5
6
8
19
7
20
21
10
12
9
22
23
11
24
25
10
26
27
13
14
28
29
15
30
16
31
17
32
33
16
34
35
36
37
1
1
1
1
2
1
1
1
1
1
1
1
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
1
1
4
5
6
8
19
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
3.8219
-5.2161
-3.578
-0.2776
-0.5778
0.8072
0.708
-1.5985
1.4881
1.651
-2.2053
1.0411
2.6511
-3.5073
2.0465
2.847
-4.0712
3.97
0.1126
-1.1747
-1.1574
1.314
0.481
-2.3191
-1.46
2.4724
0.9691
-2.4255
-1.4955
0.448
3.2855
-4.256
-3.3252
2.1495
4.7889
3.0738
4.2605
-5.5864
-1.9442
-1.9394
-1.3538
1.6763
2.7693
0.709
3.3594
0.9889
2.2843
1.0173
0.198
-0.483
0.1098
-0.514
-1.3703
-1.0775
-1.2924
-3.1378
2.1736
3.564
2.3961
3.769
4.1887
1.7493
0.3271
2.688
2.0342
0.8516
-0.5521
-0.7363
0.3364
0.2208
-1.2153
-2.2671
-3.7104
-3.7652
-2.918
-2.449
-0.57
-0.1923
-1.652
1.0472
0.0048
0.5905
-0.5531
1.4194
-1.2991
-0.4974
0.266
1.2997
-0.8861
0.6327
0.9117
-0.1856
-0.5344
0.1978
1.9464
0.4689
-0.8444
0.2648
-1.2323
1.7488
2.2822
-1.5652
-2.2329
-0.5834
-0.1014
2.1741
-1.7405
0.9479
1.4544
1.5131
-0.2496
0.1434
1.2308
-0.9442
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0003A10700000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
44.2676
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
30.525
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10042902 136 17846784005121436342
11578080 2 18201988924540234321
12403259 327 16342580518372078147
12553582 1 18188493462843171315
12633257 1 15051440639703971887
13009979 54 18059310785059792067
13083527 12 18334844027294788800
14576447 43 18411427232287456534
14863182 85 18125714836399861320
15003188 105 16263727186745380527
15342816 4 18272101495250031270
16945 1 18044124386708632704
17539 30 18047183060115466156
1813 80 18341343209865605247
18186145 218 17095522928957431921
19141452 34 17981615861672729440
20291156 8 18413671296791246955
20388580 30 18411419540016808051
20600515 1 16629697132363623745
20645477 70 18191020308584333227
20671657 53 18408886235071924823
21452121 199 18409160009214731928
21634736 98 18339369668061228334
21713013 43 17313395564616970003
22112679 90 18196395657091147136
22182937 141 9150013175222090390
23114952 82 17896602971528284157
23402539 116 18116158766500930426
23419403 2 17319244966318748624
23598291 2 18339939168372656217
238 59 17972606751421051777
257057 1 18337676317207379832
3060560 45 17829605415959061277
46194498 28 17604707906173246431
5281201 14 18041551551237697965
6338986 31 18336264539860782184
7471813 234 18260551078735437990
7970288 3 18411419484151676035
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
352.82
7.48
3.58
1.3
6.29
1.24
0
-9.41
1.95
-1.64
0.71
0.34
0.09
-1.26
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
731.5
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
200.5
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
1
10
24
25
16
13
17
7
4
22
11
19
15
18
6
2
21
20
9
3
5
14
23
12
8
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
18
1 -0.36
10 -0.14
12 -0.15
13 -0.15
14 0.06
15 -0.15
16 0.08
17 0.66
18 0.28
2 -0.65
3 -0.57
30 0.15
31 0.15
34 0.15
38 0.5
4 0.14
6 -0.14
9 0.14
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
5.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 2 3 17 anion
6 4 5 6 7 9 10 rings
6 6 10 12 13 15 16 rings
18
1
0
1
0
0
0
0
1
1