626400
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
53
7
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
2
2
3
3
3
3
4
4
5
5
5
6
6
7
7
8
8
9
10
11
11
12
12
13
13
14
14
15
15
17
17
16
6
10
4
5
18
19
7
10
13
20
21
8
9
9
22
11
12
23
24
14
25
15
26
17
27
16
28
16
29
30
31
1
2
1
1
1
1
1
1
2
1
1
1
1
1
2
1
2
1
1
1
1
1
2
1
2
1
2
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
31
6.4246
-0.3109
-3.9287
-2.4717
-4.7833
0.2064
-1.9
1.631
-0.5346
-1.6413
2.523
2.1126
-4.7346
3.8967
3.4863
4.3785
-4.3542
-4.0967
-4.2883
-4.4616
-5.8258
-2.5043
-0.0811
-2.0284
2.1637
1.4303
-5.0486
4.5744
3.8403
-4.35
-4.0408
-0.7013
0.904
1.1783
0.8873
0.0046
0.3806
0.3485
0.1333
0.087
1.1446
1.1265
-1.0991
-1.1881
0.8874
-1.3383
-0.3449
-2.4103
2.0471
1.4882
-0.2658
0.3364
0.1324
-0.3327
1.563
2.0927
-1.8837
-1.0433
1.6752
-2.3056
-3.234
-2.6102
0.0943
1.057
0.0385
-0.0272
0.5579
-0.0757
-1.1746
-0.037
-1.2073
1.0517
-0.4409
0.4046
-0.3534
-0.4034
0.4422
0.0383
0.035
0.6886
-0.9521
1.5714
0.6329
-2.0512
-2.0993
1.9757
-0.7872
0.7234
-1.3839
-0.7226
0.7898
-0.6704
1.0536
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00098EE000000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
43.9184
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
25.371
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10366900 7 16660364770967963168
106641 1 16128367225241082911
11045515 52 18187082845381245677
12107183 9 17617378385639174681
12236239 1 18272089371005948488
12596602 18 18272931631209110944
12633257 1 17273993513506323739
13103583 49 17842861051440928491
13167823 11 18407760335133531123
13288520 33 18335421275104323127
13675066 3 17775562009617975844
13760787 19 18409731734023468633
1420 363 17989489611006009366
14251732 16 18340484569184372160
14289901 80 18334297565393801585
17834072 33 18334580152745617972
200 152 18187366519085045976
20279233 1 16732994085255929952
20281389 69 10087642593786596494
20645477 56 15410889643914177576
20645477 70 17749668464351886682
21054139 6 18260264174778309578
21150785 3 12901554562912530491
21267235 1 18341901775131949902
21709351 56 17894628145343829644
23402539 116 16515683316711996941
23557571 272 15574995023177823230
23559900 14 18337103579107737841
266924 87 14129881597133314263
26918003 58 18343300349274098753
3268164 11 16081079360296839199
4214541 1 18408885114228093269
4325135 7 18333732424685097958
465052 167 18059297694521940599
5104073 3 18201719569654348872
633830 44 16153713098459558277
69090 78 17603587430256093371
7062679 117 18335422382694526835
7495541 125 17988641947412138760
77779 3 18409167701358571581
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
356.81
13.14
1.64
0.98
6.69
0.77
0.05
4.98
-0.55
-1.42
-0.09
-0.29
-0.14
-0.55
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
734.248
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
209.1
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
20
18
13
21
3
10
7
22
14
4
6
11
2
19
23
5
16
15
9
17
8
12
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
26
1 -0.08
10 0.16
11 -0.15
12 -0.15
13 -0.29
14 -0.15
15 -0.15
16 0.08
17 -0.3
2 -0.62
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.14
30 0.15
31 0.15
4 -0.14
5 0.14
6 0.31
7 -0.15
9 -0.15
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
2012.02.08
5
1 1 hydrophobe
1 17 hydrophobe
1 2 acceptor
6 2 4 6 7 9 10 rings
6 8 11 12 14 15 16 rings
17
0
0
0
0
0
0
0
1
1