49879767
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1.2144
-2.8163
-3.6073
4.8123
0.2242
-6.6987
3.2781
-0.8071
-1.346
2.5804
-2.1781
0.2676
-0.5068
1.5288
-2.2482
2.7345
4.0196
5.0041
4.2424
-2.7013
6.2117
5.4499
6.4346
4.8723
-3.4612
-3.2848
-3.7257
-4.8046
-4.6283
-5.3881
3.4872
1.2029
0.4323
0.6159
-0.9254
-0.7417
-1.5124
-7.231
-2.5881
-2.7336
-1.8477
-1.7426
2.8301
3.4995
6.999
5.6259
7.3769
5.5811
5.1938
-3.0178
-2.7031
-4.7869
-3.3208
-3.2123
-5.3916
-5.0175
2.931
0.8768
1.1461
-1.5265
-1.2006
-7.2086
-6.7358
-8.2833
-1.7803
3.5106
-0.0771
0.8468
-0.3736
-0.983
1.807
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2.4384
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-3.0885
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1.8338
-2.6583
-0.4126
0.3976
-2.4355
-0.1898
-1.2011
2.0183
2.7118
3.128
2.5658
3.3982
2.8361
3.2523
0.3019
0.0408
-1.7185
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0.6786
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1.5934
2.7774
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0.378
0.5427
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1.3573
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0.7914
2.5641
3.2434
2.2457
3.7196
2.7214
0.4902
1.0951
0.3
0.9446
0.5931
-2.6751
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0.4885
2.068
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1.6905
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0.7603
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1.388
0.2482
0.4339
0.6422
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0.8004
1.6738
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0.4985
1.372
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1.343
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0.7356
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1.0958
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2.1407
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0.0413
1.6213
-1.0346
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2.2288
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2.4918
1.8862
0.2372
0.505
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2010.09.21
02F91AD700000002
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
162.1697
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
50.75
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
734.31
14.04
4.32
2.27
0.07
3.26
2.27
-8.6
-2.68
-1.47
-1.24
2.93
0.34
1.07
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1578.634
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
409.6
Conformer
RMSD
7
2010.09.21
1.2
Diverse Conformer
ID List
6
2012.02.08
2
18
22
33
29
37
17
39
11
26
45
30
28
24
6
42
12
16
15
21
34
19
8
9
25
27
41
38
20
31
3
4
23
43
40
14
32
36
5
1
44
35
10
7
13
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
52
1 -0.24
10 -0.55
11 0.3
12 0.62
13 0.65
14 0.12
15 0.28
16 -0.18
17 0.03
18 0.08
19 -0.15
2 -0.19
20 0.18
21 -0.15
22 -0.15
23 -0.15
24 0.34
25 -0.15
26 -0.15
27 0.28
28 -0.15
29 -0.15
3 -0.56
30 0.08
31 0.57
32 0.12
33 -0.15
34 -0.15
35 -0.15
36 -0.15
37 0.19
38 0.28
4 -0.36
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
5 -0.57
50 0.15
51 0.15
55 0.15
56 0.15
57 0.37
58 0.15
59 0.15
6 -0.36
60 0.15
61 0.15
7 -0.57
8 -0.42
9 -0.63
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
11.4
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
10
1 10 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
5 1 8 12 13 14 rings
6 17 18 19 21 22 23 rings
6 20 25 26 28 29 30 rings
6 32 33 34 35 36 37 rings
38
0
0
0
1
1
0
0
1
2