5962
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
8
8
7
7
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
3
4
4
4
5
5
5
5
6
6
6
7
7
7
8
8
9
9
10
24
10
8
20
21
9
22
23
6
7
11
12
8
13
14
9
15
16
10
17
18
19
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
8
3
6
10
17
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
-2.7908
-3.5637
-1.5026
4.8579
1.1674
-0.1555
2.4066
-1.4135
3.6883
-2.6942
1.2003
1.2016
-0.2045
-0.1479
2.3982
2.3689
-1.3829
3.7077
3.7326
-1.5674
-2.3525
4.8417
5.7014
-3.6273
-1.6235
0.2615
1.769
-0.3942
0.3292
-0.2958
-0.3826
0.3533
0.3006
-0.3175
1.3818
0.3162
-0.262
-1.3614
-1.4306
-0.3832
0.2891
1.3445
0.297
1.8676
2.175
-0.3724
0.1029
-2.0269
-0.3318
0.6609
-0.0718
0.2918
-0.3051
0.1586
0.2435
-0.4323
-0.2331
0.0195
0.0009
-1.4017
1.2554
-0.1051
-0.081
1.3401
-1.5263
0.0985
-1.3275
0.9405
-0.4609
1.3106
0.0088
-0.016
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0000174A00000002
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
0.9369
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
35.58
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11062470 55 11527947859386917362
12932764 1 17488728022213747326
14325111 11 18335981987216207414
18342897 69 18409724058515912674
190213 19 13326856642999686966
20645464 45 17132120147433185679
20828058 44 18344145899691559430
21293036 1 14418135127601398720
22485316 2 18411696582597877162
23380061 127 18409162186852672052
23402539 116 18408595968128373974
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
184.09
7.75
1.15
0.68
6.62
0.13
0
-1.2
0.77
-0.91
-0.08
-0.09
0
-0.27
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
337.151
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
116.7
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
2
69
67
30
93
65
90
29
18
59
77
40
22
32
56
35
85
66
8
73
75
7
61
64
72
70
89
62
55
37
79
46
68
50
92
44
63
88
5
76
52
16
17
71
19
80
25
54
34
41
53
12
74
84
1
6
23
45
39
82
83
47
3
13
42
4
49
86
26
9
87
58
81
60
21
31
78
33
38
48
20
36
24
51
15
27
91
57
11
28
43
10
14
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
12
1 -0.65
10 0.66
2 -0.57
20 0.36
21 0.36
22 0.36
23 0.36
24 0.5
3 -0.99
4 -0.99
8 0.33
9 0.27
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
7
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 4 cation
1 4 donor
3 1 2 10 anion
10
1
1
0
0
0
0
0
1
1