228330
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
8
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
1
1
2
2
2
2
3
3
3
4
4
4
5
5
5
6
6
6
7
7
7
8
9
9
9
10
10
10
11
11
11
12
12
12
8
31
3
4
5
13
9
10
14
6
15
16
7
17
18
8
19
20
8
21
22
23
11
24
25
26
27
28
12
29
30
32
33
34
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
1
1
1
3
2
9
10
14
3
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
-4.0083
0.0325
1.3129
-0.4847
-1.0387
-1.7938
-2.3463
-2.8551
2.449
1.775
2.8948
4.0628
0.2318
1.1153
-0.6363
0.2354
-0.7184
-1.2271
-1.6168
-2.1671
-3.1074
-2.2071
-3.1462
2.1756
3.3114
1.1588
1.7401
2.8015
3.206
2.0755
-4.674
4.928
3.7904
4.3635
-0.8513
0.3464
0.9111
-0.8408
1.4393
-1.3873
0.8865
-0.2967
-0.1279
2.1324
-0.6215
-1.5902
-0.0095
1.2383
-0.538
-1.6647
2.2425
1.8919
-1.8423
-2.198
1.6759
0.5793
0.0412
-0.976
0.3354
3.0092
1.9643
2.4096
0.213
-1.1375
-0.1455
-1.1106
-2.4672
-1.9356
-0.4592
0.0216
0.634
0.8461
-0.0978
0.2841
-0.6567
0.1641
0.6926
-0.166
-0.686
-0.5768
-0.9973
1.6636
1.8898
0.8496
-0.7693
0.884
-0.6994
0.9216
-0.6797
-1.7015
1.1658
1.3288
1.1913
0.0602
-1.2475
0.0999
-1.3221
-1.1961
-0.5243
-0.1081
0.0192
-1.571
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00037BEA00000008
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
16.191
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
10465860 71 18335151847463346798
11206711 2 18041553650907123293
11543360 7 14707211049886238155
11769659 78 18060133249743030967
12032990 46 18335706082886179675
12251169 10 12031780349574468298
12524768 44 18190176986854212865
12932764 1 17531238457242250105
13380535 76 18046621476251697928
14325111 11 18335132142016560705
14350558 41 17918278657821737438
14911166 2 18261108547957233151
14993402 34 16732986418312123087
15219456 202 18412260674833329144
15477762 27 18341894121283898646
16945 1 18260821579675101065
17990270 104 18338515343532010080
18186145 218 18114172051952495269
20201158 50 18413392016553517046
20645476 183 16587745356152242443
20645477 70 18339072804491067871
20653085 51 18333734619756323193
20671657 53 18341620282891025988
20711983 171 16298940940367314823
20871998 22 18413386519227278952
20871999 31 18261398789125725500
21501502 16 18342470243549056584
22802520 49 18261403302777546906
23402539 116 18263640663607638646
23403322 49 18126572223995473422
23552423 10 18114178704403091192
23559900 14 18266454297042152074
2748010 2 17971474245780732947
3286 77 17417805175678316683
369184 2 15841547483430836305
5084963 1 18412822495210358337
7364860 26 18269273633254296440
8030462 33 17240195525856437481
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
241.09
6.19
1.85
0.88
0.78
0.52
0.03
-3.03
-1.56
0.67
-0.12
0.19
-0.07
0.51
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
461.999
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
147.5
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
8
25
9
14
18
29
19
23
20
10
26
15
2
13
28
30
21
11
1
16
27
24
22
6
7
12
3
4
5
17
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
3
1 -0.68
31 0.4
8 0.28
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
4.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
5
1 1 acceptor
1 1 donor
1 10 hydrophobe
1 12 hydrophobe
6 2 4 5 6 7 8 rings
12
1
0
1
0
0
0
0
1
1