638015
1
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3
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5
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11
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32
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34
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41
42
43
44
45
46
47
48
49
8
6
6
6
6
6
6
6
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6
6
6
6
6
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6
6
6
6
6
6
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
2
2
2
2
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3
3
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16
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17
18
18
19
19
19
20
20
21
21
3
5
8
9
4
22
23
6
24
25
7
10
7
26
27
11
28
29
30
31
32
33
12
34
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37
13
38
14
15
39
40
41
16
42
17
43
18
44
19
20
45
46
47
21
48
49
2
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
2
1
1
1
1
1
2
1
1
1
1
2
1
1
1
1
1
1
10
5
34
12
38
13
2
1
13
12
14
15
42
16
2
1
16
15
43
17
44
18
2
1
18
17
19
20
48
21
2
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
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
8.7049
-4.5389
-5.9341
-5.8892
-3.4322
-4.9519
-3.6406
-4.2148
-4.6713
-2.1452
-2.6368
-0.9729
0.3573
0.4314
1.5117
2.8738
3.9448
5.347
5.6362
6.3923
7.8287
-6.3192
-6.658
-6.8938
-5.5615
-5.4596
-4.7544
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-3.1508
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1.424
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-0.0199
1.4334
3.0332
3.7867
5.168
5.2145
6.6781
6.2046
8.1059
-1.1237
0.8655
0.1864
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-0.0455
-2.0545
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1.1952
2.1943
0.5928
-2.3078
0.0016
0.5792
1.9762
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0.4244
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0.084
1.4589
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0.2275
0.7312
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1.7805
0.2892
1.7861
2.7493
2.8608
2.0145
1.5769
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-3.0176
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2.4097
2.6726
1.9942
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1.4134
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2.2224
1.5465
1.7544
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0.6427
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0.3849
0.314
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1.8602
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1.7957
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2.3205
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0.3477
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-1.9053
0.3788
-0.5929
0.5601
0.1097
-1.5323
-0.6168
0.7907
-0.1022
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0009BC3F00000002
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
54.7045
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
10 15 16917063387339449456
10066227 49 13262943080877816600
10076449 9 11241974785677444101
10299344 5 18334859424762808286
11315181 36 18342459257444427433
11524674 6 17131832088161341470
12091667 2 17458345221276536668
12166972 35 17313105259514520732
12236239 1 18334860540731703316
12516196 113 18261110794478622212
12616971 3 18040719190707313236
13288520 33 18333449859319216685
13403585 85 17561083605135195801
13533116 47 16805592630941734912
13668630 136 16732702774519404834
13885169 127 18412543176834568888
14251764 18 18410575115482198116
14251764 46 18202001018892818980
14849402 71 18268151040810414688
14933364 13 18413671323025339384
15021287 119 17894918433551571396
15183329 4 17095518500962285570
15348495 7 17417803015510512890
15461852 350 17489299811521386661
15716309 27 18333452062067772736
17093844 174 18408317774633550665
17780758 139 18272651242716739937
17844677 252 18272093837329162704
1813 80 17676778599302147670
19489759 90 17346880039978233561
20281389 69 18411699898302431056
21150785 3 13551193282392473450
21267235 1 18259706721976253847
21315763 28 18335138708921167076
22224240 67 17060614508591351070
23035841 295 18409449193799961974
23081809 10 18040721381167085708
23402539 116 18259701198695862116
23466295 7 15649045108637735251
23522609 53 18044686198559544276
23559900 14 17917986213213820513
351380 3 18113333120206361554
397830 11 17202187703003555290
4073 2 18114185293658656474
4214541 1 18341895208090199901
5104073 3 18270966863490423544
559249 180 18408884040565195751
58260988 114 17386585673254436667
6327066 14 18045212744855493885
999808 66 17677061234500712059
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
426.3
21.61
1.99
0.99
41.57
0.14
-0.22
5.13
-5.25
-2.61
0.42
-0.8
-0.14
-1.19
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
853.045
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
251.5
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
2
21
15
9
8
7
1
13
11
6
18
5
20
23
14
17
3
12
4
10
22
16
19
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
24
1 -0.57
10 -0.15
11 0.14
12 -0.15
13 -0.14
14 0.14
15 -0.15
16 -0.15
17 -0.15
18 -0.14
19 0.14
2 0.14
20 -0.14
21 0.5
34 0.15
38 0.15
42 0.15
43 0.15
44 0.15
48 0.15
49 0.06
5 -0.14
6 0.14
7 -0.28
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
5.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
5
1 1 acceptor
1 14 hydrophobe
1 19 hydrophobe
3 2 8 9 hydrophobe
6 2 3 4 5 6 7 rings
21
0
0
0
4
4
0
0
1
1