53377413
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
7
7
7
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
2
3
3
3
4
4
5
5
5
6
6
6
6
7
7
7
8
8
10
10
11
11
12
12
13
14
14
15
15
17
17
18
19
20
20
21
21
22
22
23
9
16
9
10
29
13
17
16
18
34
7
8
9
24
8
25
26
27
28
11
12
13
14
15
30
16
19
31
19
32
18
21
20
33
22
35
23
36
23
37
38
2
2
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
2
1
1
2
2
1
1
1
1
1
2
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
-3.9436
0.73
-1.7856
0.9446
2.5712
-2.1345
-2.4352
-1.0642
-2.7293
-2.0106
-0.9514
-3.3186
0.4488
-1.1999
-3.5674
1.2596
2.277
3.103
-2.5079
4.4328
2.8033
4.9458
4.132
-2.0579
-3.0531
-2.5547
-0.2625
-0.7655
-0.8152
-4.1935
-0.3849
-4.5853
-2.7015
3.1678
5.0722
2.1811
5.9788
4.5318
-1.632
2.664
-0.6929
0.1408
1.4155
-3.0092
-4.2418
-3.6334
-1.7023
0.6293
1.5242
1.0502
1.1105
2.8401
2.3661
1.8184
-0.2501
0.3829
3.261
-0.0076
-1.2934
-1.0487
-1.6917
-3.1403
-4.152
-5.1756
-4.1563
-3.1469
-0.9458
0.4233
3.5478
2.6953
4.2851
1.8618
0.487
-1.8027
-1.3598
-2.5031
-0.339
-1.757
-0.2729
0.73
-1.164
-0.8932
-0.0919
-0.0467
-0.4703
0.1202
0.2706
0.3602
0.0234
0.661
0.7506
-1.0503
0.5411
-0.3875
0.9009
-0.5565
1.3094
0.2151
1.1468
-1.968
0.7931
-0.6277
-0.5538
0.8739
-0.4416
0.2677
0.7891
0.9384
1.2064
-1.8545
-1.2826
2.0413
0.0901
1.748
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
032E798500000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
72.9924
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
40.628
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10616163 171 18412546517929300198
1100329 8 18339922718795404075
11578080 2 18117532163371496628
12236239 1 18189343376567862545
12553582 1 18196934589898594347
12788726 201 18341342187863718607
12839892 36 18267881484383054057
13140716 1 18196090160631433619
13583140 156 17059757941767262258
13631057 29 18195529422833563492
138480 1 16611391109743212779
14081887 123 18198604709395554816
15042514 8 18412550920576298595
15099037 8 18337111279794000452
16120349 306 18193544571900632530
16752209 62 18341319042548769579
19141452 34 18338235943156294184
19591789 44 17691409607397070974
20291156 8 18265329688934145398
20602899 9 18048569578838394589
20775438 99 16616684717624667607
21133410 38 14953810995397523138
21452121 199 18052245486569422928
21634736 98 18189898802117901942
23184049 29 18197494236789679625
23557571 272 18131355245457078112
23559900 14 17845098368439716484
23598288 3 18264508311204276971
23598291 2 18260554419898312412
23728640 28 18412266099529946691
4017518 198 17983853376652581174
463206 1 17617095154216797578
469060 322 13840847598351969243
532947 4 17548416999444658759
5385378 56 17550397237367710201
58807428 26 18054803784208830113
602551 16 18271520906261726410
6992083 37 18262242101327414389
7064713 232 18197487425193081794
90525 40 18337114445364219681
9795274 37 17757828205606885683
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
446.65
8.01
4.76
1.14
7
3.81
0.12
1.49
-1.1
-5.8
0.3
0.57
-0.39
-2.16
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
984.19
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
238.6
Conformer
RMSD
7
2012.05.21
0.8
Diverse Conformer
ID List
6
2012.05.21
1
6
4
7
15
14
3
16
13
11
10
8
9
5
2
12
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
38
1 -0.57
10 0.12
11 0.09
12 -0.15
13 0.36
14 -0.15
15 -0.15
16 0.63
17 0.18
18 0.12
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.1
25 0.1
26 0.1
27 0.1
28 0.1
29 0.37
3 -0.55
30 0.15
31 0.15
32 0.15
33 0.15
34 0.37
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.63
5 -0.55
6 -0.1
7 -0.2
8 -0.2
9 0.63
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
4.6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
8
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 donor
6 10 11 12 14 15 19 rings
6 17 18 20 21 22 23 rings
6 4 5 13 16 17 18 rings
23
0
0
0
0
0
0
0
1
18