46781758
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
8
8
8
8
7
7
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
3
3
4
5
5
5
6
6
7
7
7
8
8
8
9
9
11
11
12
12
12
13
13
14
15
15
16
18
18
18
9
28
10
17
18
17
7
10
12
14
16
8
11
19
9
20
21
10
22
13
14
23
24
25
15
26
27
16
17
29
30
31
32
1
1
2
1
1
2
1
1
1
2
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
2
1
1
1
1
1
7
5
11
8
19
2
1
9
1
8
10
22
1
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
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32
3.7801
3.2909
-4.0916
-2.3556
2.2224
-1.7351
1.7467
2.4619
2.6393
2.7831
0.2412
2.1452
-0.5433
-0.3975
-1.9231
-2.465
-2.7701
-5.0294
2.1128
1.9286
3.4454
1.7573
1.1011
2.5504
2.7273
-0.0923
0.161
4.5433
-3.53
-4.9883
-4.8218
-6.0314
0.9139
2.0491
0.6641
2.1551
-0.0085
-2.5948
-1.1439
-0.9499
0.5643
1.0005
-1.2276
0.014
-0.0796
-2.4502
-0.1876
-1.4568
0.9922
1.7456
-2.0565
-1.3689
-1.4377
1.0471
-0.0852
0.9523
-0.8227
0.9036
-3.3811
0.4327
-1.6346
2.3002
2.4062
1.3249
-1.9375
0.621
-0.1754
0.0744
1.0376
-0.1498
0.2603
-1.0764
-1.1923
0.2518
0.1148
2.4851
0.1099
-0.0171
-0.0246
-0.15
-0.0331
-0.1986
0.7475
-1.9364
-1.0467
-1.6245
2.7922
2.8724
2.8805
0.2061
-0.0221
-1.5753
-0.2593
0.7435
-1.0455
-0.3168
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2010.07.16
02C9D53E00000002
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
45.9777
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
35.526
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
336.99
7.4
2.38
1.37
5.55
0.65
0.44
-5.22
-1.25
1.16
-0.1
-2.02
-0.24
-0.05
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
713.916
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
189.8
Conformer
RMSD
7
2010.07.16
0.6
Diverse Conformer
ID List
6
2012.02.08
2
6
33
22
37
41
23
3
34
36
25
1
7
18
39
19
32
44
11
16
40
14
43
27
17
29
15
24
13
31
8
12
21
42
38
5
4
45
28
30
26
9
20
35
10
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
21
1 -0.68
10 0.57
11 -0.14
12 0.3
13 -0.15
14 0.16
15 0.09
16 0.16
17 0.63
18 0.28
2 -0.57
26 0.15
27 0.15
28 0.4
29 0.15
3 -0.43
4 -0.57
5 -0.66
6 -0.62
7 0.44
9 0.34
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
3.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 4 acceptor
1 6 acceptor
5 5 7 8 9 10 rings
6 6 11 13 14 15 16 rings
18
2
2
0
0
0
0
0
1
4