5516360
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1
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9
-1
8
28
34
26
2
1
2
5
10
1
2
3
4
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63
-2.0452
-0.8644
6.9156
1.2953
-2.5039
-3.2526
-2.9835
0.8714
2.0036
-2.9591
-2.0909
-3.0935
-2.5357
-3.9311
-2.3863
-2.7443
-1.0253
-3.3542
-4.0614
-2.5167
-2.3322
-0.6132
-1.2666
-3.4938
-0.7102
3.4899
0.591
2.2598
4.158
3.9735
5.7931
5.3095
5.1251
1.3919
0.2311
7.3547
-4.5024
-1.7282
-3.5904
-0.4921
-4.7203
-1.9615
-2.8479
0.2233
-4.3165
-2.5741
-3.6938
-0.6274
-0.9035
3.8271
3.4644
0.2662
5.8296
5.4444
1.4847
0.3462
1.6508
1.1481
-0.0116
0.4155
6.6167
7.6342
8.2594
3.7736
-0.7896
-2.0175
4.2591
1.0949
1.1308
2.428
2.6338
1.9575
0.3467
0.621
-1.0913
2.3858
-1.7024
-1.8689
1.0429
-0.275
-3.8686
-3.091
-3.2575
0.5689
-0.7489
-0.3269
-5.3533
4.4298
0.1116
3.7862
0.8745
-0.624
0.1322
-1.3183
-1.339
-0.5828
0.3336
-1.7033
-1.9525
-1.1154
-1.4083
1.724
-0.6045
-3.5551
-3.8524
0.8974
-1.4394
-5.6609
-5.8409
-5.7193
5.508
4.2826
-0.638
0.6909
2.2967
-1.9052
-0.5252
0.981
0.3019
-0.6899
-1.2391
-2.6324
-1.968
-2.3864
-0.9324
-2.5646
-0.335
-4.7424
0.0385
-0.6121
0.2106
2.2663
1.878
0.9886
0.6977
1.2536
-1.0362
1.2365
0.6434
0.3035
2.1536
-2.1941
-1.1238
1.2042
0.2872
2.1375
-3.4395
-2.3692
-3.5271
1.1868
0.6941
1.0187
0.2786
1.3704
1.9976
-0.2895
0.3603
1.6686
-0.6187
2.49
-4.7592
-1.3174
-0.4116
2.8865
-2.1485
-0.2355
-0.4417
2.8579
-4.3377
-2.3649
1.8399
1.5275
0.174
0.523
1.7613
3.032
-1.0706
1.7273
2.4365
-1.6537
3.3664
2.1699
2.7689
-4.3804
-4.2324
-5.8055
-2.0006
-1.6015
-1.3938
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00542C4800000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
134.0712
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
58.33
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10305334 12 18269283352780657459
107951 10 18051413959442444305
10985338 15 16305359988715099189
11477941 20 16009037172686735174
11513181 2 17760089918273850499
12633046 712 18335137635094863156
13761468 95 17171238409197037082
14040222 220 17969503710638119190
14114206 34 18044636634515323132
14279260 333 18121215378050067658
14856354 85 18337963303059550550
150020 26 16914293682408713014
15361156 5 18130782318780217360
15444296 8 18337118886197387093
15513586 35 13756632717536864498
15876981 60 18188510032927089324
17809404 112 17826757530556150880
19315092 285 17751660955024160694
20775530 9 17896040017052919347
4435113 14 17772770285978262646
469060 322 17916571176436146183
484985 159 18189041028049528274
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
702.2
11.5
5.68
4.06
26.64
0.43
-6.79
-11.89
2.05
-6.13
2.92
-1.88
-1.23
1.85
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1501.549
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
393.3
Conformer
RMSD
7
2009.12.11
1.2
Diverse Conformer
ID List
6
2012.02.08
1
19
32
6
57
39
56
10
52
26
54
50
11
14
25
37
33
30
45
42
2
18
48
13
28
22
29
27
51
20
21
16
35
53
23
49
12
8
46
24
3
7
5
41
4
55
40
47
17
36
31
43
9
34
38
15
44
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
49
1 -0.29
10 0.13
11 -0.02
12 0.05
13 0.24
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.14
19 -0.15
2 -0.36
20 -0.15
21 -0.15
22 -0.15
23 0.08
24 0.14
25 0.29
26 0.09
27 0.57
28 0.3
29 -0.15
3 -0.36
30 -0.15
31 0.08
32 -0.15
33 -0.15
34 0.06
35 0.28
36 0.28
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
5 0.33
50 0.15
51 0.15
52 0.37
53 0.15
54 0.15
6 -0.34
7 -0.34
8 -0.37
9 -0.51
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
10
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
11
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 8 donor
1 9 acceptor
3 5 6 10 cation
3 5 7 13 cation
5 5 6 7 10 13 rings
6 11 16 17 21 22 23 rings
6 12 14 15 18 19 20 rings
6 26 29 30 31 32 33 rings
36
0
0
0
1
1
0
0
1
2