59213047
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10
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5.3143
-5.0546
-4.0145
2.852
-1.0057
0.7987
0.4127
-1.4545
-0.5363
-0.9155
-2.8449
1.1975
-1.8033
-3.709
-3.1873
2.6185
-1.2172
-1.2688
3.4032
3.2095
4.779
4.5851
5.37
-5.5046
-4.432
2.4076
-3.2122
-1.4126
-1.4715
-0.4045
-2.1352
-1.8482
-1.7106
-0.2585
2.6027
5.397
6.443
-6.5992
-5.1853
-5.215
-5.0905
-4.9872
-3.5681
1.6482
3.252
1.9639
-2.2783
-0.2337
-2.7866
1.2579
2.8132
1.3206
-1.039
0.4489
1.4884
-0.836
0.6493
0.0501
-1.902
-0.434
-1.7109
-0.1753
3.3339
3.6546
0.4347
-1.0135
0.2065
-1.2419
-0.632
1.1079
-3.1348
0.652
1.6585
-2.9093
4.6904
3.67
3.29
4.2289
2.5958
3.5996
-1.4891
0.6786
-0.8009
1.0804
1.5133
1.7491
-4.0051
-2.3107
-3.3968
-0.1106
0.2087
1.4295
-2.1665
-0.2144
0.1332
1.8259
-0.5411
-0.3146
-0.0143
-0.2406
-0.3599
-0.064
-0.2911
-0.1424
0.0592
-0.1652
0.0101
-0.0897
-1.8735
0.605
0.8891
-1.0351
0.9222
-1.0018
-0.0231
-0.397
1.4517
3.0378
-0.4324
0.1959
0.3126
1.2782
1.1663
-1.8644
-2.5154
-2.3308
-1.8035
1.6812
0.0152
-0.4114
-1.3633
0.4426
1.384
1.9107
2.0707
2.839
3.575
3.6658
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
038784F700000002
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
131.5978
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
40.773
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10165383 225 17691703189955550588
10319926 262 18194942103657808890
11370993 144 17775570814321921465
11545043 162 18341333378749073683
11552529 35 16198733860062784815
11646440 116 18413395328690772857
12160290 23 18121753094141846237
12236239 1 17022900134113016910
12549972 3 17630308767400030888
12553582 1 18114452427422748875
12623949 98 17631467807069470326
12788726 201 17677323910099774937
13140716 1 18335980969209095321
13402501 40 18272932687449494070
13583140 156 16127516258743306963
13673619 4 18130240306444106950
14022347 108 18187081771364185976
14955137 171 18337689606384326507
15131766 46 15624786523132203264
15361156 5 18273218586231924988
15629462 23 16412389546648983944
16752209 62 18041549244059862693
17138139 8 16734105837023964530
17492 89 18048318048748373259
1813 80 18262805197293555319
19141452 34 18131348639665677287
20600515 1 18115862061147967380
21033648 29 17988633151514445179
21033650 10 17970929764983068028
21065201 7 18335134284915182050
21267235 1 18335710468301178239
22122407 14 16200438000375277491
221357 26 17988079985538351278
22182313 1 18059282181321288372
23366157 5 17389380738695911997
23402539 116 18413099568109204951
23557571 272 18411694361757088948
23559900 14 18413106160762600292
23845131 108 17691699883337168009
3004659 81 18041285438815900718
335352 9 18407759244971272853
3380486 145 17842814862449568789
350125 39 18048876295121118603
46194498 28 18341618127403175236
5104073 3 18337390551447097289
59755656 215 18339080363380340479
59755656 520 17838064705856192561
6049 1 18201431455243929160
621550 5 18201450185432666536
81228 2 18335426724953987873
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
504.39
11.53
3.45
1.71
3.19
1.29
0.81
-6.92
-1.28
-3.85
-0.41
2.1
0.28
3.18
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1084.831
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
282.8
Conformer
RMSD
7
2012.05.21
0.8
Diverse Conformer
ID List
6
2012.05.21
2
9
4
8
3
7
6
1
5
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
29
1 -0.18
10 0.31
11 -0.15
12 0.62
13 -0.15
14 0.08
15 0.08
17 0.37
18 0.37
19 0.08
2 -0.36
20 -0.15
21 -0.15
22 0.18
23 -0.15
24 0.28
25 0.28
26 0.28
27 0.15
28 0.15
3 -0.36
35 0.15
36 0.15
37 0.15
4 -0.36
5 -0.84
6 -0.62
7 -0.62
9 0.41
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
5
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 5 6 9 cation
3 6 7 12 cation
6 16 19 20 21 22 23 rings
6 6 7 8 9 10 12 rings
6 8 10 11 13 14 15 rings
26
0
0
0
0
0
0
0
1
1