45969567
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5
10
1
2
3
4
5
6
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5.4118
0.261
3.0652
-1.6878
-3.8525
0.9452
1.0065
2.3518
2.4143
-1.1372
3.9724
-1.8732
5.1365
3.7097
-3.27
-1.2751
-3.0299
6.0381
4.6112
-4.0402
5.7754
-2.0689
-3.661
-3.453
-4.9235
-3.0102
6.625
-5.5353
-3.6218
-4.8844
0.3882
0.9598
1.0663
0.4833
2.8925
2.3497
2.9691
2.2813
2.8199
-0.1963
6.9617
4.4073
-5.1258
6.4766
-1.6109
-4.08
-5.4527
-2.0302
6.623
7.5032
6.682
-6.5174
-3.1163
-5.3606
0.5172
0.8782
0.7699
-0.41
0.6485
0.8765
0.3031
1.4621
0.9037
0.8169
-0.2549
1.9982
-0.3696
-1.173
1.8586
3.2685
-0.4199
-1.4025
-2.2059
3.0186
-2.3207
4.4108
-1.7118
4.2855
-1.9025
-2.7727
0.3213
-3.1544
-4.0244
-4.2153
1.4839
-0.1459
-0.7857
0.505
1.4072
1.9676
0.4105
2.5276
-1.122
3.3958
-1.5558
-2.921
2.9477
-3.1255
5.3938
5.1722
-1.099
-2.654
-0.6301
0.4335
1.1147
-3.3039
-4.8503
-5.1899
1.36
-0.0626
-0.1521
0.045
0.0622
-1.3655
1.0716
-1.2259
1.154
-0.0203
-0.3975
-0.0478
0.3621
-1.4141
-0.0032
-0.1161
0.0828
0.1052
-1.6711
-0.029
-0.9115
-0.1405
0.1533
-0.0969
-0.4084
0.7828
2.0834
-0.3404
0.851
0.2893
-2.0893
-1.7541
0.9492
2.0143
-2.1781
1.4141
1.9592
-0.9723
-2.03
-0.1462
0.6523
-2.4628
0.0042
-1.1126
-0.1921
-0.1152
-0.9149
1.2388
2.6262
1.4383
2.836
-0.7795
1.343
0.3423
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2010.05.05
02BD709F00000004
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
135.4076
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
45.85
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
591.59
15.17
5.59
1.27
17.25
0.69
0.11
-11.74
1.81
-11.94
-0.08
2.31
-0.26
1.96
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1311.054
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
313.2
Conformer
RMSD
7
2010.05.05
0.8
Diverse Conformer
ID List
6
2012.02.08
4
31
23
17
11
22
27
18
34
25
5
7
35
20
10
29
24
9
13
28
32
33
12
1
26
3
19
6
21
30
15
14
8
16
2
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
41
1 -0.36
10 0.41
11 0.1
13 0.08
14 -0.15
15 0.31
16 -0.15
17 0.62
18 -0.15
19 -0.15
2 -0.84
20 -0.15
21 -0.15
22 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.28
28 -0.15
29 -0.15
3 -0.84
30 -0.15
39 0.15
4 -0.62
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
5 -0.62
52 0.15
53 0.15
54 0.15
6 0.37
7 0.37
8 0.37
9 0.37
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
5.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
9
1 1 acceptor
1 3 cation
3 2 4 10 cation
3 4 5 17 cation
6 11 13 14 18 19 21 rings
6 12 15 16 20 22 24 rings
6 2 3 6 7 8 9 rings
6 23 25 26 28 29 30 rings
6 4 5 10 12 15 17 rings
30
0
0
0
0
0
0
0
1
1