1034747
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
7
6
6
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
2
2
3
4
5
5
5
6
6
6
7
7
8
9
9
10
10
11
11
11
12
12
12
15
15
16
17
18
19
19
20
20
21
21
22
22
23
23
24
24
25
26
27
27
27
28
28
28
17
27
18
28
13
14
7
13
29
8
14
30
8
9
10
15
31
16
32
13
17
19
14
18
20
16
33
34
21
22
23
35
24
36
25
37
26
38
25
39
26
40
41
42
43
44
45
46
47
48
1
1
1
1
2
2
1
1
1
1
1
1
1
2
2
1
1
1
1
1
1
2
1
1
2
2
1
1
2
2
1
1
1
1
1
1
1
1
2
1
2
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
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
-1.3268
1.3806
-3.6215
3.6805
-1.393
1.4436
-0.6634
0.7214
-1.3714
1.4175
-3.2418
3.3049
-2.7818
2.8328
-0.6752
0.7192
-2.5009
2.5558
-4.4407
4.4954
-2.9589
3.0162
-4.8987
4.9557
-4.1578
4.2162
-1.4005
0.6929
-0.8322
0.8906
-2.4459
2.493
-1.2177
1.2597
-5.0312
5.0808
-2.3861
2.4971
-5.8313
5.8893
-4.514
4.5755
-0.4023
-2.0884
-1.7188
-0.219
1.2772
0.375
-1.22
-1.2413
1.7527
1.7461
1.0215
1.025
2.2357
2.2215
3.4267
3.4303
-0.5412
-0.5496
0.8401
0.8599
4.6355
4.6374
-1.5252
-1.5255
-0.8745
-0.833
-2.8425
-2.8421
-2.1918
-2.1497
-3.1758
-3.1543
-0.8349
-2.3311
0.1782
0.1775
3.5189
3.5249
5.5763
5.5796
-0.125
-0.065
-3.6146
-3.6745
-2.4518
-2.3931
-4.2016
-4.1792
-0.5254
0.0053
-1.6832
-1.9233
-2.7736
-3.0735
1.207
-1.2223
-0.1402
0.0335
-0.0754
-0.008
-0.076
-0.0434
-0.111
-0.0454
-0.0687
0.0309
-0.1062
0.0272
-0.1131
-0.0804
0.5859
-0.5932
-0.6989
0.6698
0.6101
-0.5783
-0.6746
0.6848
-0.0202
0.0608
2.578
-1.8328
-0.0828
0.0244
-0.1375
-0.0216
-0.1402
-0.0821
-1.2197
1.1666
1.1167
-1.0405
-1.1666
1.1837
-0.002
0.0736
2.8996
2.7163
3.192
-2.2819
-2.6466
-1.0928
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
000FC9FB00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
120.3854
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
45.676
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10940486 97 17829907430028018516
1100329 8 18337674105731810577
11828532 37 17968375771244984915
12107183 9 18341626914885099009
12156800 1 16472550437595545815
12363563 72 18408893927184570962
12553582 1 18339100214629414061
12633257 1 18269001885876877155
12788726 201 18119268176430375284
13140716 1 18411985728069550476
1361 2 17257932019087501091
138480 1 14880032922794276772
14117953 113 18272934895268653391
14659021 117 18263918839843789890
14725015 67 18050841126716001291
14790565 3 17905050601317726820
14844126 61 18047190748201482226
14866123 147 18195525888154886041
15352361 1 18410290315462659782
15927050 60 17044007192707919989
19591789 44 17185600663259210788
19930381 70 18121778597926493003
20764821 26 18336841800550008766
21133410 171 17468703673257724283
21133410 52 17766823298361701590
23559900 14 18122054562581768113
3380486 145 18337126600032243849
463206 1 18334861644728774307
5309563 4 18339926038092915422
613672 6 18338220626823420922
9709674 26 18409450275677929472
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
542.79
9.1
6.07
1.18
0.67
6.46
0.42
-9.93
0.08
0.18
-0.57
-0.27
-0.81
0.19
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1182.149
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
293.4
Conformer
RMSD
7
2009.12.11
1
Diverse Conformer
ID List
6
2012.02.08
1
35
9
34
33
18
5
10
4
17
28
32
29
15
27
30
16
2
20
12
24
26
8
31
13
3
22
14
6
23
19
11
7
21
25
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
42
1 -0.36
10 -0.15
11 0.09
12 0.09
13 0.54
14 0.54
15 -0.15
16 -0.15
17 0.08
18 0.08
19 -0.15
2 -0.36
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.28
28 0.28
29 0.37
3 -0.57
30 0.37
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
5 -0.55
6 -0.55
7 0.12
8 0.12
9 -0.15
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
6 11 17 19 21 23 25 rings
6 12 18 20 22 24 26 rings
6 7 8 9 10 15 16 rings
28
0
0
0
0
0
0
0
1
3