50886092
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1
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24
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13
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26
9
11
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15
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27
12
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35
31
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33
19
36
17
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43
1
1
1
1
1
1
1
2
3
1
1
1
2
1
2
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2
1
1
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2
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1
2
1
1
1
1
1
15
8
36
19
18
25
1
1
2
5
10
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3.3073
-3.9608
-3.8261
1.7945
3.6308
-3.7186
-2.8806
-0.6573
-2.8129
-1.7013
-1.8368
-0.725
-4.4734
-4.14
0.5139
3.2536
2.3877
2.2044
1.8113
3.9288
2.1927
3.7182
2.8618
-3.6786
2.8065
-2.6526
-1.594
-1.8772
0.0669
-5.5486
-5.201
-3.9718
-3.5838
-4.3134
-4.1473
0.2941
4.5989
1.5255
4.2311
2.7101
-3.6413
-2.8237
-4.5744
-0.225
0.737
-1.2808
-0.0704
-4.1099
2.131
-0.0912
-1.7736
-1.1037
-1.945
0.0802
-0.7611
2.6159
2.8787
-2.6606
1.2842
1.1735
-0.8777
-2.2258
2.48
2.301
3.5807
3.4946
-2.3385
-3.2936
2.3303
-2.748
0.8537
-0.6203
2.4341
2.7103
3.9551
2.5229
3.6848
2.067
-3.7229
2.5546
2.2448
4.5159
4.3612
-3.317
-2.1707
-2.334
-1.1851
-0.6167
1.2907
0.8982
-0.1397
-0.4366
-0.5596
-0.464
0.3974
0.4451
-1.4687
-1.4209
0.7918
-1.6925
-0.4133
-0.353
0.7392
-0.0522
-0.2108
-0.6457
1.5661
0.1884
1.2806
2.2362
-0.1749
-0.2608
1.1675
-2.2299
-2.1522
0.6869
-1.908
-1.5894
-2.5654
0.963
1.6819
-0.5024
-1.4967
2.4216
-0.0205
1.9183
1.7452
2.9
2.866
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2010.09.21
030875CC00000006
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
82.6201
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
40.673
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
496.64
9.3
5.22
1.56
4.71
0.07
-0.3
5.9
-0.56
-3.49
-0.69
1.15
0.3
2.64
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1058.561
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
278
Conformer
RMSD
7
2010.09.21
0.8
Diverse Conformer
ID List
6
2012.02.08
6
45
40
13
10
44
42
20
41
36
30
21
33
12
22
27
15
31
24
38
25
43
29
28
37
35
23
4
26
14
18
16
34
32
17
39
2
9
7
19
11
8
1
5
3
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
31
1 -0.08
10 -0.15
11 -0.15
12 -0.15
15 -0.18
16 0.04
17 0.23
18 0.33
19 0.11
2 -0.36
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.28
25 0.49
27 0.15
28 0.15
29 0.15
3 -0.36
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
5 -0.56
6 0.28
7 0.08
8 0.03
9 0.08
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
5
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 6 13 14 hydrophobe
5 1 4 16 17 18 rings
6 16 17 20 21 22 23 rings
6 7 8 9 10 11 12 rings
25
0
0
0
1
1
0
0
1
1