54675776
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1
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55
13
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33
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53
1
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2
1
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1
2
1
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2
1
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1
1
1
1
1
1
1
1
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1
1
1
1
1
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1
1
1
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1
2
2
2
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
2
1
1
1
11
13
15
14
33
2
1
12
13
17
16
34
2
1
14
1
11
18
19
1
1
15
9
11
21
37
1
1
16
2
12
20
25
1
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
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56
2.5914
-2.1086
0.163
1.4506
-1.8589
3.086
-3.6503
3.4239
4.0483
1.1409
1.5768
-0.9469
0.2355
1.5557
2.7293
-2.3269
-0.9837
0.2365
1.7735
-3.1384
2.6957
-1.9156
2.2446
-2.9598
-3.1677
-4.1253
4.153
5.0946
-3.7489
2.3478
-4.9038
-4.7124
1.6862
-0.6878
0.3187
0.0632
2.5976
-2.6501
-4.1187
-3.3936
2.6277
-1.6614
-4.2994
3.5748
3.8627
5.1872
4.9327
5.2152
6.072
1.3379
-1.1454
-5.6584
-5.3275
0.2688
1.0799
-4.2832
-0.7645
-2.7046
-0.497
1.9068
1.3311
0.6557
2.6293
3.3074
-1.3482
3.4533
-1.4318
-1.7735
-1.4889
-0.4377
-1.1214
-2.0242
-0.6463
-0.5394
1.0072
-0.745
0.3303
0.316
1.3778
0.3627
-2.9795
-0.6881
-2.7162
-1.0834
1.5087
2.7992
0.4527
1.5517
-2.4445
-2.696
-2.2862
-0.556
-1.7393
-3.9344
-3.2257
-2.5533
-0.085
-3.5467
-1.5409
-2.8806
-3.4612
-2.9353
-1.6178
-0.0146
-1.3965
1.4349
1.1584
0.4811
2.4352
2.993
4.4375
3.301
2.1648
-1.7224
3.2468
1.8295
2.1596
-2.4798
0.7489
-1.0544
-0.3384
-0.7408
0.0463
0.1959
-0.7466
1.2383
-0.9234
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1.1807
2.0224
0.8253
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1.2253
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0.1774
0.3875
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0.1659
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-1.0379
0.4526
0.7369
-1.495
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0.5378
-0.1007
1.3711
2.8586
-1.5304
-2.339
1.0788
-0.5843
0.4599
-2.2675
-1.5258
-0.9358
2.6701
2.7945
-2.6444
-1.1885
-0.4985
-0.9798
0.4428
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
0342494000000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
109.1863
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
86.43
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10498660 4 18264768946926080973
10764073 3 17909787082724417352
11578080 2 18060696213124888128
11640471 11 17823396340720926579
11828532 37 17345447402814652445
12156800 1 14570902226537475545
12160290 23 15623731962057179651
12166972 35 18272364244016480239
12363563 72 15698000729965853307
12892183 10 9655581824618987639
13004483 165 18047465626742071418
13134695 92 18188778245392747950
13224815 77 18261672683469444507
13583140 156 17603584102368582715
14341114 328 8285900402688874694
15163728 17 17606410005986857172
15238133 3 17315056784366834993
17349148 13 18059855013150848191
17980427 23 17761447699185452096
1813 80 17101128019787158730
18335252 114 18046050576777990557
18981168 100 16660649612687045344
19930381 70 17618229850316174917
20775438 99 16552224641480789999
21033648 29 16515409564318853125
21731516 1 14548477854365412505
21781051 124 18412538822191976711
22907989 373 18130800005133268905
23419403 2 17128136509690034176
23559900 14 18201145620326936255
238 59 18125447650795493244
340366 18 18411700963253548783
35225 105 13927154579702596761
46194498 28 18265343965405444182
469060 322 10345033644643035002
474 4 16588011451146016831
57527295 17 17894640274959629754
5895379 119 18341605993086855048
7399639 24 17540276640475428290
9709674 26 17845352479879084283
9981440 41 17758115178648014072
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
601.63
8.92
3.36
2.23
1.98
1.41
-0.94
0.19
4.91
-0.86
0.66
-0.19
0.08
-0.72
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1332.188
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
316.4
Conformer
RMSD
7
2011.09.13
0.8
Diverse Conformer
ID List
6
2011.09.13
1
4
5
2
3
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
39
1 -0.68
10 -0.8
12 0.14
14 0.48
15 0.33
16 0.42
17 -0.12
18 0.49
19 -0.06
2 -0.68
20 -0.14
21 0.49
22 0.05
23 0.03
24 0.03
26 -0.15
27 0.27
28 0.27
29 0.08
3 -0.57
30 0.62
31 -0.15
32 -0.15
4 -0.53
41 0.4
42 0.4
43 0.15
5 -0.53
50 0.45
51 0.45
52 0.15
53 0.15
54 0.37
55 0.37
56 0.45
6 -0.57
7 -0.53
8 -0.57
9 -0.81
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
17
1 1 acceptor
1 1 donor
1 10 donor
1 2 acceptor
1 2 donor
1 23 anion
1 3 acceptor
1 4 donor
1 5 donor
1 6 acceptor
1 7 donor
1 8 acceptor
1 9 cation
6 11 12 13 14 17 18 rings
6 11 14 15 19 21 23 rings
6 12 16 17 20 22 24 rings
6 20 24 26 29 31 32 rings
32
5
5
0
0
0
0
0
1
168