53301276
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-2.0442
1.3677
-0.0957
-3.3313
1.4216
-0.7524
0.7576
2.8119
-1.3192
0.7123
-1.4298
-0.4721
3.6916
3.0144
0.7904
-0.6819
-0.8984
4.4855
5.1618
5.3611
1.656
-0.7373
-2.8337
-1.3262
0.2046
1.3925
-3.4699
-2.715
-0.0496
-2.3087
-3.6061
-4.7574
1.2801
3.1249
-1.1434
-2.3799
3.4097
3.6421
2.4343
2.6524
5.7536
5.5388
4.8231
4.6027
6.4145
5.12
2.6026
-1.6566
-3.4573
-0.7561
2.1315
-4.5537
0.3859
-1.1231
0.3864
-2.3923
-1.488
-3.8398
-3.5439
-4.4331
-5.1271
-5.1938
-5.0781
0.1808
2.0443
1.3873
2.3423
0.521
-0.2881
-0.548
0.76
-1.7228
-1.8789
0.4299
-2.5506
0.4592
2.195
1.2572
1.1114
0.5357
2.4918
0.7574
2.1877
-2.4764
-3.8221
0.456
1.7456
-4.422
-3.7533
1.0887
1.7245
-5.788
0.8904
0.3847
2.2993
-0.703
0.0845
-2.0684
-1.8434
1.0542
-0.5702
2.358
2.9338
0.5968
0.0552
1.8905
3.5433
2.346
2.8889
-2.0374
-4.3322
-0.0178
2.2717
-4.2325
1.0473
-5.9014
-5.9837
-6.5427
1.9616
0.7234
0.9071
-0.6897
0.5279
1.2726
2.82
2.8386
2.9472
-1.7171
2.6563
-3.3081
0.0287
1.0465
0.7623
0.3323
1.2927
0.0507
-0.1126
0.3742
-0.8841
0.8249
-0.9691
-1.0856
2.299
1.1036
-0.6018
-0.1089
-0.7699
-0.1073
-0.2184
-2.1608
-0.943
-1.2728
-1.287
-2.2641
-1.4866
4.1615
4.7555
-3.3382
1.717
1.139
2.3195
1.0591
-1.7574
-1.2109
1.7415
0.1022
-1.5104
0.152
1.9568
1.3893
0.148
-0.9173
-1.004
0.1625
0.5354
-2.9231
-1.9107
-1.2905
-2.4852
-1.5815
-0.8245
3.9471
4.8679
5.6873
4.958
4.0522
-3.4328
-2.479
-4.2355
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2011.04.04
032D501C00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
100.9224
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
40.903
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10721379 63 17910656684077540037
11421498 54 17060329708956337037
11443803 9 17753852208399563245
11488393 25 18119236269287235895
11552529 35 17698736027704536082
11578080 2 17393649849740007589
11582403 64 17678148577931983432
12156800 1 16823833734071363183
12160290 23 17906760320312896254
12422481 6 17971220185627719867
12633046 712 17843984752461639628
12788726 201 17682649042460139678
13004483 165 17400060372392780678
133893 2 18054509093396339810
14863182 85 17331744227419701635
15324884 4 18041573451022784708
15328829 1 17201074769291476417
15664445 248 17399487062619571439
15878777 1 15085199658244325283
16114785 44 17678725967950881480
17980427 23 14232854581002298015
17980427 26 17771375013578605056
19319366 153 17558859228592633698
20600515 1 17337044040494415551
20602899 9 18343292691421256542
22182313 1 17969240961339029966
23419403 2 17684686171118092803
23559900 14 17400882377762784061
238 59 18193264205236181694
27425 322 17344940501071757056
3552219 110 16972252535734950360
376196 1 17679557005125216516
44802255 64 18261114119273628166
46194498 28 17830990470176613853
469060 322 17679594611974580250
57527306 92 13509911327510219506
57527585 21 16771554138499966840
59444896 2 16308164833781094439
59755656 520 17915488114690797472
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
630.09
7.23
5.3
3.97
6.72
11.23
-3.62
-8.76
1.72
0.68
3.17
-7.76
-3.61
2.23
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1382.533
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
340
Conformer
RMSD
7
2011.04.04
0.8
Diverse Conformer
ID List
6
2012.02.08
1
10
11
14
5
16
2
8
13
15
12
9
4
7
6
3
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
32
1 -0.43
10 -0.14
11 -0.14
12 -0.14
15 0.54
16 0.09
17 0.66
2 -0.57
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.14
26 -0.15
27 -0.15
28 0.08
29 0.14
3 -0.57
30 0.28
32 0.28
4 -0.36
47 0.15
48 0.15
49 0.15
5 -0.66
50 0.15
51 0.15
52 0.15
6 0.2
7 0.44
8 0.3
9 0.14
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
6.6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
5 6 7 9 10 12 rings
6 10 12 21 22 25 26 rings
6 11 16 23 24 27 28 rings
6 5 6 7 11 15 16 rings
6 8 13 14 18 19 20 rings
32
2
2
0
0
0
0
0
1
1