232939
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
17
16
16
7
7
7
7
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
2
2
3
3
4
4
4
5
5
6
6
7
7
8
9
9
10
12
12
13
13
16
16
17
17
18
19
19
19
20
20
20
14
11
19
15
20
8
9
11
10
11
8
15
14
15
10
12
13
14
16
21
17
22
18
23
18
24
25
26
27
28
29
30
31
1
1
1
1
1
1
1
1
1
2
1
2
2
1
2
2
1
1
1
1
2
1
2
1
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
3.8841
-1.9597
3.1148
-0.6215
0.6865
1.071
3.3188
0.6627
-1.7661
1.4582
-0.5554
-2.2991
-2.3555
2.8349
2.42
-3.4439
-3.5005
-4.0448
-1.377
2.4725
-1.8405
-1.9412
-3.8678
-3.9685
-4.9363
-1.0036
-2.2102
-0.5819
2.8689
1.381
2.7832
2.2772
2.8627
-2.9684
0.4805
2.2857
-1.2599
-0.3096
0.0172
-0.32
1.1518
1.8483
-0.7421
-0.6783
0.9551
-1.3235
-1.5388
-1.4749
-1.9051
4.3321
-3.6899
-0.4632
-0.3494
-1.8737
-1.7601
-2.5253
4.0389
5.0274
4.8329
-4.7019
-3.7429
-3.0895
-0.152
-0.0051
-0.2669
-0.0954
-0.0788
-0.1773
-0.2036
-0.1358
-0.09
-0.1248
-0.0621
1.12
-1.2945
-0.1607
-0.209
1.1258
-1.2886
-0.0785
0.9082
1.2689
2.0653
-2.2441
2.068
-2.2263
-0.0739
1.8929
1.0375
0.3497
1.3853
1.2393
2.1282
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00038DEB00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
64.3526
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
40.73
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10090160 65 18191020308336238180
10967382 1 18195247947487607044
1100329 8 17905325126493208600
11578080 2 17488719243311463009
11582403 64 15954912845194243605
12236239 1 17487630834332258975
12553582 1 18341051933725922287
12788726 201 18268987584179113417
13004483 165 18342168935009199099
13083527 12 18264182799991664778
13140716 1 18195526987423530864
13911987 19 17973730469527141868
13965767 371 17483726326787124505
14178342 30 18266445522012315184
14223421 5 18411139117270148636
14790565 3 17978525443815263265
15042514 8 17761496893746024107
15442244 35 18194682553624051612
16945 1 18339080522425823500
19591789 44 17544483406423095252
20028762 73 17407409494928279686
20645477 70 18410846690048271087
21421861 104 18334860484949844026
21501502 16 18338237042520365436
2255824 54 17838621415559249325
23184049 29 18265048033774478066
2334 1 18410857629376868188
23419403 2 16676328541336153096
23558518 356 18262247616423806848
23559900 14 18265038164118694146
23598288 3 18200032815727452060
23728640 28 17762613989160028659
266924 87 18409729577739370460
2748010 2 18340484465751872252
283562 15 18339648948700515224
3091708 16 8703180476115701833
33824 294 18336265768290331842
34934 24 18413112779560696841
352729 6 17984704407162876717
54173680 148 18195248819186775893
5486654 36 17972608679846134866
77492 1 17487912322167380839
81228 2 18335134242097618257
9709674 26 18268990882281402318
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
401.24
6.85
4.73
1.05
0.51
2.25
0.06
-3.84
-0.26
0.79
1.38
-0.66
-0.5
-0.93
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
837.648
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
232.6
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2010.05.05
1
11
14
15
10
12
16
5
7
8
6
2
9
13
3
4
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
25
1 -0.18
10 0.23
11 0.24
12 -0.15
13 -0.15
14 0.49
15 0.72
16 -0.15
17 -0.15
18 -0.15
19 0.23
2 -0.29
20 0.23
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.33
4 0.33
5 -0.57
6 -0.57
7 -0.62
8 0.11
9 -0.02
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
3
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
8
1 19 hydrophobe
1 20 hydrophobe
1 7 acceptor
3 4 5 11 cation
3 6 7 15 cation
5 4 5 8 10 11 rings
6 6 7 8 10 14 15 rings
6 9 12 13 16 17 18 rings
20
0
0
0
0
0
0
0
1
1