73581
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
8
8
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
8
9
9
9
9
10
10
10
11
11
12
12
13
13
14
15
15
16
16
16
17
17
17
21
21
21
22
22
22
23
23
23
14
18
12
20
14
19
11
31
15
41
18
19
20
10
11
14
15
12
17
18
13
16
13
24
25
26
27
19
28
21
22
23
20
29
30
32
33
34
35
36
37
38
39
40
1
1
1
1
1
1
1
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
1
1
1
1
1
1
1
9
10
14
11
15
2
1
10
9
17
12
18
2
1
11
4
13
9
16
2
1
12
2
13
10
24
2
1
14
1
9
3
27
2
1
15
5
19
9
28
2
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
0.2655
1.8683
0.0927
-1.5868
0.1609
1.9265
0.6502
3.6087
-0.3336
1.0279
-1.3297
0.8741
-0.522
-0.4707
-0.4406
-2.6807
2.3157
1.1502
0.171
2.6833
-2.4732
-3.4571
-3.5006
1.0071
-0.8857
-0.4514
-1.4891
-1.4322
2.2282
3.1349
-1.8017
-2.7085
-3.2646
-1.5874
-3.5705
-3.0204
-4.4718
-3.0204
-4.4832
-3.7006
0.0459
-0.8708
2.0995
-2.6047
1.2514
-0.7385
0.6624
-3.4337
1.0391
-0.3685
0.3027
0.8309
1.7789
1.943
-1.3812
-1.2676
0.6312
-0.1259
0.0858
-2.5573
1.0351
0.2527
-0.4956
1.9313
2.4445
2.9481
1.8959
-1.5841
-1.6482
-1.0198
-0.2759
2.1985
-0.7817
0.7639
0.6206
-0.3062
-1.4872
-0.5635
2.7622
1.7932
2.2434
-1.3835
2.4145
-0.8186
0.8051
1.5678
-2.1919
2.7511
-1.2612
-1.8467
0.185
0.5053
0.222
0.1512
-0.4455
1.3025
-1.0429
-0.4557
-0.1743
2.0037
-0.5597
-1.0478
-1.9329
0.2486
-0.3796
1.0118
-0.2019
-1.5331
1.6363
-1.2534
-0.7898
0.5373
1.5769
-2.1967
-2.5066
-2.4393
1.3216
0.12
-0.164
-0.9057
-0.8486
0.6505
-2.9102
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00011F6D00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
100.5575
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
62.132
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10863032 1 17240769500980306033
10948715 1 17895204323685856404
11578080 2 16245557464669157889
12423570 1 14366450457344464243
12592029 89 18339377295886099391
12808571 1 18408042909621856685
13024252 1 16228308549875393056
141345 1 12026224405265044679
14181834 199 17621556611666556495
144361 1 17693360162409463025
14787075 74 16737787079679354753
14817 1 10574574975894941978
15163728 17 16807035150487916108
16945 1 18195234740479048021
17980427 23 17392434915309221284
21330990 113 17688926085481230955
21524375 3 17822293525915484620
22889148 1 17900248999035035807
23227448 37 16519372367434225916
23419403 2 17105716376161231170
2748010 2 18337116785894640037
298252 57 18335146418345271896
3060560 45 18337660992890454469
430814 3 17530961418971920476
5845 1 12891942434630648712
68419 9 17754708826904781210
81228 2 17544471311673922411
9999458 23 16081094748948466748
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
426.37
4.07
2.66
2.13
1.73
1.64
0.64
-2.32
-1.17
-0.45
-0.73
-1.01
0.24
-0.25
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
961.481
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
226.6
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2010.05.05
1
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
19
1 -0.43
10 0.06
11 0.28
12 0.28
14 0.56
15 0.34
17 0.06
18 0.66
19 0.66
2 -0.43
20 0.66
3 -0.43
31 0.4
4 -0.68
41 0.4
5 -0.68
6 -0.57
7 -0.57
8 -0.57
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
2.4
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
12
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
4 16 21 22 23 hydrophobe
5 1 9 10 14 18 rings
5 2 10 12 17 20 rings
5 3 9 14 15 19 rings
5 9 10 11 12 13 rings
23
6
6
0
0
0
0
0
1
6