2460667
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17
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17
8
8
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6
6
6
6
6
6
6
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7
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14
19
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11
12
11
23
24
13
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29
1
1
1
1
1
2
1
1
1
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1
2
2
1
1
1
1
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1
1
2
1
1
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10
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-3.5217
-5.5722
6.5172
0.5973
-1.7598
-2.5529
-3.4135
-0.0234
1.2446
-1.5979
-0.3358
1.5666
2.7589
-2.5367
-3.5321
2.8782
3.8135
-4.3739
-4.2537
4.0382
4.9733
5.0858
-1.3842
-2.0373
2.0836
3.7487
-4.9533
4.1123
5.7818
-3.1163
-1.5032
-2.101
0.7519
-1.2145
0.7556
1.4097
2.6312
2.2982
1.5489
1.7045
1.1955
0.401
-0.6259
-1.4026
-0.7539
0.7744
-0.7699
0.6894
-1.5263
0.0019
-1.1485
1.0745
2.5319
-1.0813
1.6672
1.2064
-2.4204
0.3085
0.211
-1.7849
-0.305
0.7937
1.5556
0.6334
-0.2019
-0.2493
-0.6878
1.3899
0.5975
-0.0528
-0.1139
0.8026
0.0095
0.6664
-0.9542
-0.8068
-0.8644
0.6073
-1.0134
-0.2326
2.3541
1.5928
1.3326
-1.5719
-1.5419
1.2212
-1.6722
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00258BFB00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
43.5997
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
25.373
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
105312 117 14273743953617263970
11046707 91 18272374148469657536
11393246 34 17915747462355345158
12363563 72 17846223292872050457
12553582 1 18259992548008257928
12555020 224 18408035217715413087
12596602 18 13326566333286071406
12788726 201 18117835491273190992
12954195 1 18342164541838222709
14251764 75 10738100457365449703
14848178 5 18273213084526517846
14931854 50 18261100864493434127
15163728 17 15286737133745467351
15183329 4 17749664112874535535
15188451 53 16773789307956948191
15342168 16 11386629811970769369
15352361 1 18411420622164080214
15880784 105 17775565330155190706
17349148 13 18131636698663371391
17492 89 18194119848642528411
17857418 61 18262238803652114442
1798214 20 18410571803392499844
18222031 100 18131350825851237116
193927 3 18059867185119378574
19784866 240 18059856203547340095
200 152 18114751443151651288
20645477 56 12252195064511855448
20739085 24 12247691474064880152
20775438 99 17335028627587237719
20871999 31 18114180826270110945
21250096 35 18342738537270785112
21756936 100 8358247134331149760
21864079 5 8862681070063139827
221357 26 18260542364283776119
221490 88 18190749836606888409
22393880 68 18113612404507086770
23379529 103 18194686101483913635
23402539 116 18334861567824810472
23403322 49 18341896316012180321
23559900 14 18341322374948032752
25122255 55 17845942844440120350
270888 7 11386356029048767439
27216 239 9655584002462682265
3004659 81 18114178618983799498
312425 83 17096085934286369319
339767 52 18411974780583346618
392239 28 11815318469106869805
4280585 95 18260260842136362656
44062 13 18410008875447165359
46194498 28 16734685292726126901
474144 1 17605249848972917459
4921388 177 16371018446158437907
5104073 3 17917999394568711600
559249 180 18343019948418981293
5718773 13 17917419969511457639
7495541 125 17775563114458442112
76465 3 18130785672210392577
7808743 9 8070021164446469174
7970288 3 18272929444538812838
960060 61 18186521025056119692
9709674 26 18045220689789564779
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
426.7
13.61
2.79
1.26
8.09
0.37
0.05
10.33
5.12
-0.91
-0.07
-0.92
0.11
-0.76
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
903.345
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
242.1
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
13
42
5
34
39
37
35
14
45
32
16
18
31
23
33
40
8
30
21
19
3
27
12
7
11
6
29
28
36
22
38
41
24
44
25
10
2
26
9
4
43
20
15
17
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
27
1 -0.14
10 0.48
11 0.3
12 0.43
13 0.05
14 0.62
15 0.15
16 -0.15
17 -0.15
18 0.15
19 0.38
2 -0.14
20 -0.15
21 -0.15
22 0.18
25 0.15
26 0.15
27 0.06
28 0.15
29 0.15
3 -0.18
4 -0.28
5 -0.57
6 -0.3
7 -0.51
8 -0.34
9 -0.34
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
3
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
5
1 5 acceptor
1 7 acceptor
5 4 8 9 11 12 rings
6 13 16 17 20 21 22 rings
6 6 7 14 15 18 19 rings
22
0
0
0
0
0
0
0
1
1