21770498
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-0.3345
1.267
3.0859
-0.3868
0.7321
-1.7579
0.9644
-0.0933
-1.4838
0.3022
-1.8917
2.1738
-0.8352
1.6597
2.7473
0.4116
-3.3854
-2.5349
1.8709
2.5677
-1.2373
-4.3099
-3.9753
2.4627
0.1925
-3.7093
-3.7437
3.1212
3.4674
2.2398
-0.8664
1.2793
-0.236
-1.8295
1.9244
-1.2962
2.31
3.8044
-0.2236
0.3396
-2.3399
-2.4547
2.298
1.8842
-4.2334
-5.3591
-4.6501
-4.1589
-3.1813
-4.7796
-3.4728
-3.1344
-3.5988
-4.7943
2.9489
3.7645
3.6515
3.0889
4.4342
1.62
3.1908
1.743
-1.6068
-1.4053
-0.4082
1.9876
1.8509
0.8431
-1.4564
0.1654
-0.8155
2.203
1.9604
-3.0344
-0.3046
-0.7774
-0.9498
-0.1867
0.4349
-1.2479
0.8519
0.9956
-1.0402
-1.996
0.5369
-1.4583
-1.827
0.4634
-1.9349
0.0497
-1.3565
-0.6428
2.8055
-0.2623
2.0126
1.1918
0.1583
-1.9926
3.6894
3.7648
0.009
1.1386
-2.2972
0.7906
1.4095
-1.3163
-2.1712
-2.9049
-2.5024
-0.8753
-2.8278
-1.3483
0.7377
0.0774
-1.6253
-2.0874
0.1248
-0.1983
-1.3233
2.4246
2.6407
2.1112
2.2604
0.7356
1.1362
0.3454
-0.3525
-2.6684
-2.5155
-1.8644
3.0984
4.3031
4.3455
3.2517
4.2058
4.5681
1.4059
2.0833
0.8055
1.0102
-1.1712
0.6128
-0.2759
-1.3376
-0.631
1.0887
-0.0062
-0.2069
1.061
-0.7238
-1.6175
-2.1417
0.4784
-1.635
-2.6148
-1.8112
0.5045
-0.6671
-1.1466
2.0907
-0.1513
1.7599
0.7699
-2.777
2.9276
2.7803
-0.8292
0.3651
-2.092
-0.8402
-0.0185
2.0508
0.0532
-1.688
-3.0177
-1.5319
-1.9089
-2.5624
-2.7559
-3.6017
-1.52
-0.3464
-1.9682
-0.3521
2.6361
1.9921
1.6728
1.5808
-0.1147
1.0676
-2.846
-3.5215
2.4663
3.9383
2.9934
2.1859
2.9317
3.7478
-1.3726
-0.0995
-1.5786
1.0243
-0.4584
0.9703
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
014C310200000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
151.9293
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
66.405
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10165383 225 16617609998907317712
10863032 1 18191610694245626750
10948715 1 17533245130339731382
11578080 2 16701472276303331177
12156800 1 17470164756774872358
12553582 1 18342192063149768421
12654903 92 18201170892151616701
12788726 201 18193292796844280204
131258 43 17824550660670090826
13140716 1 18054528055502930145
13224815 77 18131635616584976127
133893 2 18118111696578028797
13583140 156 17095818714664978215
13965767 371 17769657495428955825
14142880 1 15764371761892789690
14856354 85 18190713437703970442
15219462 58 17822299054176464601
15238133 3 17969496001583545405
1601671 61 18054248548201717441
16945 1 18192723447204529671
17492 54 18264790876849935061
17980427 23 18055889203648013737
18981168 100 15285907135056548747
19765921 60 17460337631178173804
20600515 1 18411407428013744706
20691752 17 18342175518993590851
20905425 154 17617371123039439075
21033648 29 17487618525140716289
21330990 113 17631999897719090714
22149856 69 17417540237434270415
23419403 2 16665937121572409704
23559900 14 17417810587321330738
238 59 17766563825863560605
2748010 2 17418373631548086231
3052486 1 18266734684854196541
3380486 77 18191280785223516075
35225 105 17254513177658837184
394222 165 17762601190056993297
469060 322 14545023210611946297
484985 159 16745312854256473762
57527306 92 16961604482373329709
5845 1 15725013299956876378
5895379 119 18202003222422480233
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
623.33
5.89
3.31
2.81
4.08
2.7
-0.7
-0.7
-0.44
0.35
0.76
-3.07
-0.93
-0.55
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1397.029
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
321.2
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2010.07.16
1
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
19
1 -0.43
10 0.56
12 0.28
13 0.28
14 0.42
15 0.14
2 -0.56
20 -0.28
21 0.66
24 0.56
25 0.56
28 -0.3
3 -0.56
4 -0.56
5 -0.56
55 0.15
56 0.15
6 -0.57
9 0.06
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
2.6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
13
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 17 26 27 hydrophobe
3 24 29 30 hydrophobe
3 25 31 32 hydrophobe
6 2 3 7 10 12 24 rings
6 9 11 17 18 22 23 rings
7 4 5 7 10 13 14 25 rings
8 1 7 8 9 10 11 13 21 rings
8 7 8 12 14 15 16 19 20 rings
32
9
8
1
0
0
0
0
1
1