8158
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
8
8
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
1
1
1
1
2
3
3
3
3
4
4
4
5
5
5
6
6
6
7
7
7
8
8
8
9
9
9
10
10
10
11
29
11
4
5
12
13
6
14
15
7
16
17
8
18
19
9
20
21
10
22
23
11
24
25
26
27
28
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
5
10
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
5.1958
4.0792
-1.0147
-2.3299
0.2294
-3.5744
1.5457
-4.8853
2.812
-6.1271
4.0695
-0.9802
-0.9966
-2.3544
-2.3576
0.1975
0.2117
-3.5507
-3.547
1.5618
1.5567
-4.9251
-4.9039
2.8107
2.8399
-6.1625
-7.0303
-6.1406
6.0068
-0.6037
1.3758
0.2759
-0.5115
-0.6163
0.3797
0.1709
-0.4106
-0.6799
0.4676
0.1519
0.9559
0.9028
-1.1265
-1.2027
-1.2949
-1.2443
0.9949
1.0708
0.7946
0.8677
-1.0867
-1.0399
-1.2983
-1.3353
1.086
-0.1499
1.1302
-0.0519
-0.0049
-0.022
0.0184
-0.0179
0.0051
0.0203
0.0384
-0.0166
-0.0019
-0.0104
-0.0085
-0.8416
0.9185
-0.9259
0.8335
0.8662
-0.8942
0.9282
-0.8312
0.9417
-0.8101
0.8457
-0.9145
-0.906
0.8755
0.8921
-0.037
-0.8815
-0.0125
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00001FDE00000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
-0.0668
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
20.355
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11062470 55 18409167718390656683
11287383 113 18335704974573445323
13081056 2 18334573542611822292
13533116 47 17240755139005320842
14123238 8 18333731321205336039
1420 363 18040723567157681211
14251718 22 18272368698493665007
17834072 33 18131067177615630959
17834076 25 17775003484034666287
187816 3 15626224619980114083
20645477 70 18200596887010891574
20719005 15 18410855460128181283
212847 35 18272369793578612776
22485316 2 18261109682018730699
23402539 116 18272364283319889615
23557571 272 17095803213795691799
366044 4 18407759240149317195
42788 4 18410573985684201093
522135 26 18343021082295700054
8209 1 18412262830790672358
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
214.64
13.84
0.92
0.6
5.89
0.12
0
1.38
0.11
-0.49
0
0.08
-0.01
-0.01
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
385.913
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
138.3
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
1
60
16
59
53
14
11
61
31
10
72
54
65
67
74
24
15
13
21
71
23
8
49
36
68
57
66
4
25
22
30
7
45
58
73
70
40
17
46
26
44
35
18
28
63
20
32
56
33
19
42
29
69
12
5
34
9
64
3
38
2
37
50
62
27
47
52
55
41
48
6
43
51
39
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
5
1 -0.65
11 0.66
2 -0.57
29 0.5
9 0.06
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
7
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
4
1 1 acceptor
1 10 hydrophobe
1 2 acceptor
3 1 2 11 anion
11
0
0
0
0
0
0
0
1
1