54662715
1
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8
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6
6
6
6
6
6
6
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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
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1
1
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15
56
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23
8
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13
23
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47
9
12
30
11
15
31
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13
32
17
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45
24
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50
51
26
48
49
27
52
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54
55
29
57
58
1
1
2
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
8
5
12
9
30
2
1
9
8
11
15
31
1
1
10
5
11
13
32
1
1
11
9
17
10
33
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
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49
50
51
52
53
54
55
56
57
58
1.3771
2.3251
-2.3672
1.0907
1.4879
0.63
-2.8409
1.588
0.2773
0.1076
-0.6452
1.5945
-0.057
4.8465
0.5235
2.4904
-2.0295
3.8488
5.6338
6.3084
-0.8481
-4.2252
0.5053
-4.6868
-5.1527
-5.3081
-5.0503
-1.0219
-0.4019
2.4894
-0.1146
-0.1225
-0.7344
1.418
2.5839
4.5659
1.001
-0.4181
4.1577
3.7694
5.4768
5.8591
6.99
6.6025
-1.3878
-4.3514
-2.4687
-4.776
-6.1314
-5.5858
-3.9357
-6.3001
-4.5704
-4.2237
-5.9258
1.5182
-1.6801
-0.5291
-2.1283
-0.9556
-0.1126
3.946
-0.6197
1.8756
-0.6887
-0.3492
-0.9457
-0.3481
-1.0834
1.1802
1.1633
-1.4869
-2.3089
-0.9021
-0.5665
-1.1651
-0.3748
-1.3376
1.8112
-0.2847
3.2664
0.1062
-1.4413
-2.2174
-1.2131
3.2344
3.9461
-0.7717
-0.2789
-0.7486
-2.1442
1.4884
1.5674
-2.3374
-3.0057
-2.7458
-0.2881
-2.0184
0.6384
-0.4533
-2.0613
-0.9716
1.2866
0.5453
-1.1406
-2.0747
-1.0506
0.731
0.6646
-2.6734
-3.0268
-1.5621
-1.0952
-3.0039
3.7158
5.0191
3.6605
-2.2207
1.9995
1.5749
-0.0972
0.5926
-0.2058
1.3309
1.9
-0.4586
0.6627
1.4689
-0.4031
-1.4599
2.5466
-1.001
0.9093
-0.4053
-2.0883
-1.1557
-1.2737
-0.2223
0.7324
-1.6212
0.1282
-1.1767
-2.3003
-1.1814
-0.2354
1.7811
2.6771
-1.452
0.3875
2.5063
1.1914
-2.07
1.8493
2.8949
0.1749
0.2779
-1.7395
-3.1449
-1.5859
-0.1797
-2.0543
0.4812
-1.0362
0.9376
0.4332
-1.5503
-2.1884
-1.2559
-1.2275
-2.9298
-2.9471
4.0589
-1.896
-0.1537
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
0342163B00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
78.6544
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
45.678
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10764073 3 15584205653500991057
10930396 42 18266719421173066314
11135609 12 17843395435271620839
11135609 99 15768912693465711463
11421498 54 18040998388966449051
12293681 160 17894918420903630312
12633257 1 13542462120548898095
12788726 201 18263360283124778282
13009979 54 17417824962687640659
13149001 5 18044391640542094299
14713325 29 17700421273770974636
15775530 1 17249798879525597002
17357779 13 18411696573923676757
17492 89 18056191617355489151
1813 80 18201429289994693790
18336668 15 16988842791249211007
20775438 99 17689703582342912183
22182313 1 17986647343362689240
22393880 68 18188475991533623175
23352939 185 17988652904132270840
23559900 14 17703497905016548367
25147074 1 17607236559235907610
266924 1 17751637646221034746
283562 15 18189629258576014562
2838139 119 14418135140355140710
376196 1 17545580714843951321
4017518 198 17410211038541343276
4340502 62 7853576824467148789
469060 322 17845389781770166742
497634 4 16915963785549177854
5171179 24 18272083907196398120
57527295 17 17895182287110707971
5969126 39 18343023251190907564
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
558.39
10.41
3.69
2.64
0.81
5.29
1.29
-9.34
-9.65
-0.22
0.98
0.95
-1.5
0.4
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1201.541
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
305
Conformer
RMSD
7
2011.09.13
1
Diverse Conformer
ID List
6
2012.02.08
1
23
10
13
11
24
25
5
20
2
15
7
18
21
4
19
12
16
14
22
6
8
9
17
3
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
34
1 -0.68
10 0.44
11 0.06
12 0.3
13 -0.03
14 -0.19
15 0.28
16 0.57
17 0.57
18 0.16
19 -0.2
2 -0.57
20 -0.2
21 -0.15
22 0.3
23 0.62
28 -0.15
29 -0.14
3 -0.57
36 0.1
4 -0.57
41 0.1
42 0.1
43 0.1
44 0.1
45 0.15
47 0.37
5 -0.66
56 0.4
57 0.15
58 0.15
6 -0.47
7 -0.73
8 0.3
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
9.4
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
9
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 7 donor
5 22 24 25 26 27 rings
6 6 13 21 23 28 29 rings
8 5 6 8 9 10 11 12 13 rings
29
4
4
0
0
0
0
0
1
2