11360285
1
2
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41
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43
44
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46
47
48
6
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6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
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26
5
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17
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18
11
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14
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16
20
8
9
29
8
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30
9
10
31
32
33
34
14
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35
14
16
36
15
16
37
38
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40
21
41
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42
23
43
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44
25
45
26
46
27
47
28
48
27
28
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
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1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
2
1
2
1
2
1
1
1
1
1
1
1
1
1
3
3
17
1
41
21
25
45
1
1
18
2
42
22
26
46
1
1
19
3
43
23
27
47
1
1
20
4
44
24
28
48
1
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
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25
26
27
28
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32
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34
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36
37
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40
41
42
43
44
45
46
47
48
2.8332
2.8175
-2.8319
-2.8188
1.8737
2.6468
4.0066
1.6697
3.0375
3.8046
-4.0071
-1.8751
-2.6437
-3.0408
-3.8033
-1.6692
2.8559
2.8453
-2.8532
-2.8477
1.828
1.8352
-1.8248
-1.8385
0.5511
0.5512
-0.548
-0.5544
1.1152
2.4874
4.9661
0.7368
3.1971
4.5992
-4.9671
-1.1174
-2.4816
-3.203
-4.5968
-0.736
3.769
3.7631
-3.7659
-3.7656
1.977
2.0049
-1.9729
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1.2479
-1.2585
1.246
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0.264
0.8186
0.1743
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0.8166
0.1707
0.264
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2.6091
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2.6072
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3.485
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3.4838
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3.2798
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3.2795
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0.4865
1.4751
0.3073
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1.4729
0.3023
0.4882
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2.9451
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4.4756
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4.4744
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0.4198
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1.0319
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0.5683
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0.8927
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1.0251
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0.238
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1.8809
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1.0572
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1.6163
1.0122
1.6554
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1.8708
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1.3832
1.3884
-1.384
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1.2375
1.2563
-1.2372
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00AD581D00000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
164.4885
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
10.149
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10366900 7 18411418418697904958
10675989 125 17398941683525713548
1100329 8 14447688239018972706
11370993 70 18410565189064132435
11513181 2 15748691888567687636
12038231 1 18050568434847157993
12422481 6 11414213857436515915
12539773 59 17632297865517839489
12553582 1 18410578383203522829
12633257 1 18410573989456981312
13122387 1 18410855498788161725
13140716 1 18266458895859849857
13402501 40 18410573989446418432
1361 2 18124867113483816463
13642711 20 13806686476884277811
14114207 22 15005517084016708617
14117953 113 17690839390437677823
14223421 5 18194119844030387465
14725015 67 18262786377079173899
14931854 50 17401487044052556238
17093844 170 17977658711240687938
17977149 70 17545908356492847964
19930381 70 18410852183579882831
20764821 26 18121779705590004148
20775438 99 17837164412739983455
21796203 349 16383977543633610361
22749437 52 18410570690912087267
23536364 44 17767152833668962302
23559900 14 18340764948316720353
238 59 18269533027498040743
3298306 158 17614551546014727813
354706 35 18337094696919814852
437795 70 14889046740984681207
508706 21 18263647272861239471
5309563 4 18048318031341137545
6287921 2 17836669769239574523
9709674 26 18411417284937678575
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
576.23
7.23
5.17
1.18
0
0.11
0
-0.03
0
0
0
0
-0.01
1.78
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
1410.295
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
289.2
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2010.07.16
1
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
24
1 0.12
17 -0.27
18 -0.27
19 -0.27
2 0.12
20 -0.27
21 -0.09
22 -0.09
23 -0.09
24 -0.09
25 -0.06
26 -0.06
27 -0.06
28 -0.06
3 0.12
4 0.12
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
0
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
2
8 1 2 5 6 7 8 9 10 rings
8 3 4 11 12 13 14 15 16 rings
28
0
0
0
4
4
0
0
1
1