24871221
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6
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5
8
2
1
7
6
10
12
17
1
1
8
6
9
11
27
1
1
9
8
13
15
28
1
1
2
5
10
1
2
3
4
5
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0.3274
-4.6679
-4.2743
0.613
2.1476
1.7789
2.8298
1.5124
0.254
2.5469
1.4861
2.4948
0.6291
1.1543
-0.9077
-0.6944
4.2514
1.0038
3.4969
4.5481
-2.2867
-1.8399
-3.4083
-3.2075
-5.1729
-4.615
2.3485
-0.0268
3.4536
2.1867
0.5093
1.7259
2.7388
2.986
1.3997
-0.233
0.3079
1.5594
5.0543
3.4911
3.8198
5.5881
-2.3903
-2.3758
-1.7324
-1.7875
-6.182
-4.5646
-5.2456
-5.4733
-3.7951
-4.9081
3.174
-1.1839
1.5417
0.8149
-0.5549
-0.0956
0.7804
-1.248
-1.955
0.5519
-0.5644
2.1953
-2.5607
-1.4959
-0.9847
0.3318
0.4409
2.164
-1.1491
-0.4414
-1.593
1.3056
-0.6228
0.6843
-1.1602
1.6248
-1.961
-2.7486
0.24
1.4596
-0.1292
-1.2656
2.9625
2.4402
-3.3281
-3.0718
-0.9109
-1.9958
0.932
-2.1977
-1.1413
-0.6734
-2.0559
-2.3907
1.8229
2.0541
-1.5834
-1.773
-0.1373
2.2967
2.0442
0.6491
0.2144
-0.1533
0.3074
0.1025
1.3961
0.0406
-0.6607
-0.9213
-0.4052
-2.1765
-2.287
-0.1626
0.9685
1.96
-0.2149
0.0223
-0.3091
0.0847
1.4551
0.6521
-0.3113
0.176
-0.1008
0.1203
-1.4741
1.6769
-0.9384
-1.1072
-2.7097
-2.6739
-2.5235
-3.0931
-0.9038
0.7864
0.8217
1.4138
2.3405
2.8495
-0.8513
1.1328
2.5035
0.8608
-1.2997
0.4359
1.1367
-0.624
-1.4587
-2.1477
-1.8598
1.7729
2.2696
2.08
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
017B813500000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
82.2471
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
53.778
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10064457 181 17313116275356295154
10498660 4 18271812281132896317
10863032 1 18115873069481456522
10906281 52 18268170780395106876
10948715 1 18338801238214548244
11578080 2 16056055536468773416
12236239 1 18187363225446386542
12403260 363 18342170128709219335
12553582 1 18338805520271023249
12633257 1 18411702050265597625
13132413 78 18261382309378454020
13134695 92 15936402343275307078
13140716 1 18411704317728813961
13224815 77 18408047308069164347
13583140 156 17749388221766766331
14178342 30 18130224848729753283
14787075 74 18187080659489850328
14790565 3 18336834173131852256
14955137 171 18188498947795950482
15238133 3 18116166475698188297
15788980 27 17530684286365356205
1601671 61 18272092660375981904
16945 1 17762622089752724028
17349148 13 18201710786815519023
19078846 21 18410573959566575665
19784866 9 18041001691553446920
20691752 17 18263375723532460975
20715895 44 17610889098699947077
20905425 154 18198342849529125342
21033648 29 16588571089658684085
21267235 1 18410860983583055787
21421861 104 17899984832744938104
22393880 68 18410285926586144125
23402539 116 18272649035008578348
23557571 272 17203324524943620499
23558518 356 18049452731630896369
23559900 14 18200878507709852996
34934 24 18341333275922818829
4340502 62 17386586686539293705
474 4 17603870047678403767
5104073 3 18412547638809932433
5895379 119 17988933240483881345
5939293 188 18343022207166272640
9981440 41 17185023411455402728
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
507.5
8.48
2.52
1.64
8.37
0.79
0.3
0.43
-0.24
0.27
-0.52
-0.54
-0.4
-1.66
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1139.034
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
265.1
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2010.05.05
1
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
24
1 -0.57
12 0.06
14 0.27
15 -0.28
16 -0.03
17 -0.29
18 0.57
19 0.41
2 -0.36
20 -0.29
21 0.28
22 0.28
23 -0.06
24 -0.06
25 0.28
26 0.28
3 -0.36
39 0.15
4 -0.47
42 0.15
5 -0.81
6 0.57
7 0.14
9 0.14
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
3.6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 cation
5 4 6 7 12 18 rings
5 6 7 8 10 11 rings
6 15 16 21 22 23 24 rings
6 4 6 8 9 15 16 rings
6 5 6 7 17 19 20 rings
6 5 6 8 9 13 14 rings
26
4
4
0
0
0
0
0
1
2