53301248
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6
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11
9
17
2
1
7
5
6
10
31
1
1
2
5
10
1
2
3
4
5
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56
-1.7931
-2.6128
2.128
-0.3682
1.3226
-1.1604
0.2138
2.6178
-2.1907
-0.0966
-1.3113
-1.4729
3.598
3.1509
1.1856
-0.1962
-1.3028
4.9903
4.5445
5.5188
0.7623
-2.5779
-2.017
-0.3609
0.2227
-1.1571
-2.7369
-1.629
-2.8929
-4.3789
0.4434
2.5211
-2.3574
-3.159
3.7125
3.2974
2.4689
3.2044
4.9224
4.4836
4.9555
5.6822
6.4872
5.6907
1.8261
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0.4914
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1.8943
0.9541
2.4397
0.2862
0.4365
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0.3291
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-1.6907
0.75
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1.7635
0.6739
0.8064
1.7066
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1.8311
0.8887
-2.7532
1.0264
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1.0726
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1.2928
1.3051
3.0723
3.1358
-0.0904
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-0.5994
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-1.6511
2.3991
2.2076
2.8584
1.5671
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0.9117
1.2394
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1.0407
-3.3276
1.1151
-4.8759
1.4928
1.5129
3.9569
3.0359
4.0266
2.2482
3.1537
0.2132
1.5771
-2.095
1.5425
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0.452
0.7653
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0.9618
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0.687
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0.6424
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1.2489
0.5253
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0.5608
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0.5925
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0.2104
0.346
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2.34
2.6214
1.8316
1.6458
2.0443
0.4558
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1.2205
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1.2103
2.3249
1.5454
-0.0426
1.073
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0.2693
-0.9536
0.7062
-3.9239
0.0336
-3.3422
-4.8366
1.7711
3.2842
3.2042
3.1739
1.6857
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2011.04.04
032D500000000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
84.6334
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
35.828
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10721379 63 17327978150569110695
10764073 3 16754327097663099075
107951 10 18058465234953944304
11421498 54 17701790277416491533
11552529 35 18267301122452632458
11578080 2 17901648685938334548
11582403 64 17487902202786913113
12058002 1 18271538566851107501
12160290 23 18116167716843782986
12173636 292 18342461434887481624
12422481 6 17677347008612916065
12633046 712 18341615945628328036
12788726 201 17905639891766828875
13004483 165 17392456089787712190
13009979 54 17830191446913705042
133893 2 17544730366668426338
13965767 371 18043263344032756448
14400156 96 17469920712781882473
14863182 85 17831907561774321523
15219462 58 18058730355227921932
15324884 4 17315633994081041462
15878777 1 12743914578941098893
17980427 26 17910678665662027597
1813 80 17318999929796857698
19319366 153 17914052001980886409
20600515 1 17977672231402376335
20602899 9 18191558935520688054
21756936 100 18130787850413147816
22182313 1 17243868848455406983
229495 10 17619622484608834857
23419403 2 17260721453921466549
23559900 14 18339629110884079784
238 59 17466471570284338646
25222932 49 18058464119286003049
27425 322 18059579022932167001
3380486 145 17604430837522537620
3552219 110 17612884003507856984
376196 1 16376311297545431412
4340502 62 18197234559226034849
469060 322 17240485848455176784
497634 4 18191874637888820308
57527358 35 15837279093899743658
59755656 520 18341618066550861824
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
596.67
6.91
5.48
2.99
11.16
9.56
2.62
-4.11
-3.23
-6.42
-2.58
-3.33
-3.94
-0.76
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1306.822
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
323.5
Conformer
RMSD
7
2011.04.04
0.8
Diverse Conformer
ID List
6
2012.02.08
1
9
8
3
11
10
2
13
6
5
12
7
4
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
31
1 -0.18
10 -0.14
11 -0.14
12 -0.14
15 0.54
16 0.09
17 0.66
2 -0.43
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.18
27 -0.15
28 -0.15
29 0.28
3 -0.57
4 -0.57
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.66
50 0.15
51 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
5.6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
7
1 3 acceptor
1 4 acceptor
5 6 7 9 10 12 rings
6 10 12 21 23 25 26 rings
6 11 16 22 24 27 28 rings
6 5 6 7 11 15 16 rings
6 8 13 14 18 19 20 rings
30
2
2
0
0
0
0
0
1
1