54664483
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8
5
12
9
29
2
1
9
8
11
15
30
1
1
10
5
11
13
31
1
1
11
9
17
10
32
2
1
2
5
10
1
2
3
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5
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57
-1.1342
-2.2783
2.8331
0.4866
-1.1969
0.3206
2.9469
-1.0973
0.0661
0.1692
0.8095
-0.7057
0.7139
-2.3149
-0.457
-3.6297
2.2958
-4.0764
-4.7221
1.5615
-5.4595
-5.4565
0.8039
2.0961
1.7628
4.3841
4.8816
6.3966
-2.0175
0.6817
0.2005
0.6033
-0.3602
-1.5827
-1.1552
0.3713
-3.5776
-4.3579
-5.4177
-4.1176
-3.3922
1.8781
-6.2301
-5.6566
-4.9076
-6.4674
2.4029
2.7884
-1.4557
2.1635
4.8434
4.6557
4.558
4.4268
6.7522
6.8822
6.7094
-3.3352
0.1652
-1.6315
2.8837
-0.5132
1.3007
-1.4012
-0.7963
-1.8147
-0.4064
-1.6499
0.5312
0.9022
-0.2208
-3.2424
-0.4128
-1.5556
0.8941
-0.7756
1.6615
1.1978
0.5322
2.4763
2.8746
3.2782
-1.3078
0.13
0.2356
-1.1674
-1.5896
-0.4329
-2.5188
0.3732
1.1871
-3.5077
-3.9585
-1.2356
-1.2325
-1.4892
0.7954
1.7212
1.38
0.7469
2.272
1.1461
0.3706
-1.3575
3.45
-4.249
4.1887
-1.9157
-1.7458
0.5767
0.726
-0.1684
-0.3167
1.2823
-2.5643
2.2626
-1.0814
-2.7295
0.3408
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1.2324
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0.8225
0.1833
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0.2699
1.0932
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0.4008
0.0204
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1.4081
0.9829
0.3021
1.6664
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0.429
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1.3515
1.2637
1.3664
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-2.0451
1.9172
0.8247
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2.3336
0.9477
-1.354
-0.039
1.9812
-0.3346
0.3614
2.3898
2.0514
2.0889
1.0334
-2.648
-1.23
0.5639
2.3178
0.3159
2.0637
2.3195
0.5556
1.3012
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
03421D2300000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
69.9483
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
50.752
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10162869 55 18272366465875614281
11297750 10 17403468372833905439
12035758 1 18187080650399080912
12107698 1 18186519908850042809
12422481 6 18336535067293026408
12788726 201 17387706998303209044
13134695 92 18260554377054037101
13140716 1 18195241342133757210
133893 2 17754159097182521926
13583140 156 17968081024402214875
13681431 1 17978828660252912959
14170010 4 18340493283530701521
14840074 17 18408885170505747224
14955137 171 18341622520521592610
15163728 17 13901645020942974810
15849732 13 18343300370817507162
1601671 61 18339368474091734806
16945 1 18272095946047107651
17980427 23 18412543215415616399
1813 80 18260275113969646350
18365409 1 17774429586400155711
18785283 64 18041287680725791564
20600515 1 17750530497851093547
20691752 17 17898827279799288920
20723712 36 18201722833787178304
20739085 24 18056774138667626226
21033648 29 17773577365449734121
21304253 335 17988087686140731473
21756936 100 16887255845379406141
22182313 1 18267012856958534108
23419403 2 17894900815790629389
23558518 356 17832423472892917378
23559900 14 17985855682169235359
23598288 3 17557697251050636062
25147074 1 18125715935795671830
266924 1 17837483416529086910
3380486 145 18194088916561667822
5104073 3 18115892809726188881
69474 34 18261107469957482144
7495541 125 17604163583376871499
81228 2 17397290238482129097
9981440 41 17044250245022777610
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
537.81
9.71
3.37
2.15
0.93
0.47
0.77
0.81
-7.89
-1.7
2.56
0.27
-0.06
-0.82
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1148.151
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
296.4
Conformer
RMSD
7
2011.09.13
1
Diverse Conformer
ID List
6
2012.02.08
1
4
15
17
6
14
16
10
12
7
5
13
11
3
9
8
2
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
26
1 -0.68
10 0.44
11 0.06
12 0.3
13 -0.03
14 0.57
15 0.28
16 0.06
17 0.57
2 -0.57
20 -0.15
23 0.62
24 -0.15
25 -0.14
26 0.3
3 -0.57
4 -0.57
42 0.15
47 0.37
48 0.15
49 0.4
5 -0.66
50 0.15
6 -0.47
7 -0.73
8 0.3
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
8.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 28 hydrophobe
1 3 acceptor
1 4 acceptor
1 7 donor
5 16 18 19 21 22 rings
6 6 13 20 23 24 25 rings
8 5 6 8 9 10 11 12 13 rings
28
4
4
0
0
0
0
0
1
2