75729
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
8
8
8
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
2
2
3
3
4
4
5
5
6
7
7
7
7
8
8
9
9
10
10
11
12
12
12
13
13
14
14
15
15
16
16
17
17
17
19
19
20
20
20
21
21
10
11
8
14
9
33
15
18
13
34
18
8
9
13
17
10
14
11
12
11
22
23
16
18
24
15
25
26
27
16
28
19
29
30
31
32
20
21
35
36
37
38
39
1
1
1
1
1
1
1
1
1
1
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
1
1
2
1
1
1
1
1
7
8
9
13
17
1
1
8
2
7
10
14
1
1
9
3
11
7
12
2
1
10
1
8
11
22
1
1
11
1
10
9
23
2
1
12
9
18
16
24
2
1
13
5
7
15
25
1
1
15
4
13
16
28
1
1
16
12
15
19
29
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
-2.1775
-3.0236
0.8138
0.2442
-0.338
-0.4893
-0.6189
-1.9924
0.0528
-2.3392
-1.099
0.9513
0.3251
-2.6715
1.125
2.0318
-0.8612
0.1577
2.9877
3.8419
3.0793
-3.0421
-0.8895
1.3853
0.9365
-2.1696
-3.3807
1.6709
2.6252
0.0712
-1.3746
-1.4862
1.3311
0.3335
3.2344
4.4511
4.5264
3.7693
2.6924
2.1149
-1.0527
1.688
-1.126
-2.7599
0.8045
-0.3003
-0.2575
1.0857
1.1926
2.0207
0.8958
-1.5021
-1.4044
-1.3975
-0.1741
-0.2784
0.2384
-0.0327
1.2002
-0.9553
1.4428
2.8548
1.8395
-1.5723
-2.3437
-1.1589
-2.321
-0.1969
-0.2248
-1.1921
0.5619
1.0064
-3.4555
2.1086
1.2327
1.2281
-0.793
-1.9625
-0.9325
-0.7338
-1.3911
1.8673
-0.5944
2.8895
-0.8483
-0.1254
-0.3497
0.1566
-0.0016
0.9108
-0.5483
0.6042
0.7609
0.7663
-2.386
2.0239
-0.368
-0.3633
-1.3372
0.9382
0.6475
1.2584
-1.4322
0.7706
1.3867
0.9829
1.6943
-2.9576
-2.7082
-2.7009
-1.8453
-0.4908
-0.4013
0.5461
-1.218
-2.1621
-1.2855
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
000127D100000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
94.982
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
45.698
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10863032 1 18336548200901707511
10948715 1 18116998788572573629
12403814 3 18271523195072976724
12423570 1 10918287915791204104
12491281 212 18041572316755909192
12654903 92 18123183777728252351
12808571 1 18261108556599850174
13024252 1 16515689999992235232
13027679 85 17059774541167222688
13299463 15 18200880582347965666
14142880 1 17822284699947875212
144361 1 18126573318705140282
14787075 74 17244433219790009915
14817 1 8718003026539026018
15881359 60 17974608833156587784
16945 1 18270103742820579722
22344851 12 15586833185157965001
22802520 49 18130784508537811222
23236772 104 17821726118017988601
23419403 2 17620771908193190602
2748010 2 18270098197923101869
528886 8 18337665313384635812
54276843 12 18187918551284198957
5845 1 17619586557238272965
9999458 23 17324364013416337213
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
396.95
4.17
2.11
1.96
2.15
0.3
-0.59
-0.07
1.07
-0.6
0.23
-0.18
-0.27
0.15
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
885.704
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
208.3
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
28
1 -0.3
10 0.05
11 -0.05
12 0.06
13 0.28
14 -0.05
15 0.28
16 0.14
18 0.66
19 -0.28
2 -0.3
20 0.14
21 -0.3
22 0.1
23 0.1
26 0.1
27 0.1
3 -0.68
33 0.4
34 0.4
38 0.15
39 0.15
4 -0.43
5 -0.68
6 -0.57
7 0.09
8 0.05
9 0.38
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
2.2
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 3 donor
1 5 acceptor
1 5 donor
1 6 acceptor
6 1 7 8 9 10 11 rings
8 4 7 9 12 13 15 16 18 rings
21
9
9
0
0
0
0
0
1
1