49778412
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8
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9
15
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27
35
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26
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30
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47
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2
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1
1
1
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5
10
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-4.3165
6.9104
-4.6224
0.3401
0.534
-2.428
-4.2518
1.684
-0.3217
-1.6554
-0.3067
-1.7473
2.7321
-2.3826
1.7754
-2.3321
3.6373
2.8393
4.7567
4.6496
3.8516
-1.7392
-3.5781
-2.4013
5.8123
-3.6443
-3.803
5.596
-5.5882
0.3214
-3.4485
2.6714
3.5669
2.1523
-1.8867
5.3429
3.9207
-0.7765
-4.0996
-1.9555
-4.1184
5.9038
4.5491
6.1961
-5.4971
-6.286
-5.9921
4.5588
1.7979
-3.1659
-1.6199
-3.8464
-3.9858
2.3068
-1.8936
-2.8433
-0.3386
-0.3868
-2.8035
-0.9004
-1.6143
-3.2649
0.9726
-0.8586
0.0171
1.0185
0.1008
0.9766
2.0844
1.1351
3.3071
2.0188
3.365
-4.0762
3.3751
4.5635
0.4937
-1.4785
-3.8694
-1.5634
-0.0063
-4.8465
0.1211
1.6694
2.0349
0.3251
4.1825
-5.133
3.3238
3.6813
4.1268
4.3013
3.8909
5.5783
0.0025
-0.608
0.1008
0.026
0.0206
0.0663
-0.5539
0.0033
0.0351
0.0598
0.037
0.057
-0.0126
0.0684
0.0011
0.0624
-1.0733
1.0323
-0.0435
-1.0888
1.0169
0.6509
-0.5214
0.6378
-0.0596
0.0281
0.0874
0.6031
-0.6355
-0.0075
0.1183
-0.0129
-1.8984
1.8751
0.057
-1.9256
1.8509
1.1519
-1.0214
1.0973
0.0911
1.6503
0.5285
0.0814
-1.6949
-0.1255
-0.5732
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2010.09.21
02F78EEC00000002
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
96.2568
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
40.711
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
559.27
13.02
6.92
0.85
11.59
0.41
-0.02
15.43
-1.82
-10.43
0.12
0.54
0.25
1.09
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1240.167
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
299.2
Conformer
RMSD
7
2010.09.21
0.8
Diverse Conformer
ID List
6
2012.02.08
2
17
12
7
4
15
10
16
9
13
3
14
11
8
6
1
5
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
41
1 -0.36
10 -0.03
11 -0.18
12 0.15
13 0.05
14 -0.15
15 0.08
16 0.03
17 -0.15
18 -0.15
19 0.09
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 0.16
24 -0.15
25 0.42
26 0.39
27 0.57
28 0.06
29 0.28
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.37
36 0.15
37 0.15
38 0.15
39 0.15
4 0.33
40 0.15
41 0.06
5 -0.57
6 -0.54
7 -0.62
8 -0.2
9 0.14
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
8
1 2 acceptor
1 3 acceptor
1 6 donor
3 4 5 9 cation
5 4 5 8 9 15 rings
6 13 17 18 19 20 21 rings
6 4 9 10 11 12 14 rings
6 7 16 22 23 24 26 rings
29
0
0
0
0
0
0
0
1
4