469
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
8
8
8
8
7
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
2
3
3
4
5
5
5
6
6
6
6
7
7
7
8
8
9
9
9
10
21
10
11
22
11
8
19
20
7
8
12
13
9
14
15
10
16
11
17
18
1
1
2
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
8
5
6
10
16
3
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
3.1916
3.9053
-4.3729
-3.5243
1.7043
0.5268
-0.8261
1.7075
-2.0083
3.0469
-3.3509
0.6104
0.5648
-0.8927
-0.9063
1.6437
-1.9439
-1.9747
1.7985
2.505
4.0605
-5.247
1.4771
-0.2937
0.7746
-1.0226
-1.7156
0.4477
-0.1921
-0.3788
0.6356
0.2447
0.023
0.5751
1.4565
-1.1978
-0.3133
-0.4841
0.7347
1.6349
-1.6523
-2.2488
1.8757
0.3787
-0.5902
0.644
0.4752
-0.6222
0.2229
0.1582
-0.186
-0.368
0.3207
-0.0428
-0.0118
1.2456
-0.2715
0.2463
-1.2736
-1.457
1.4101
-0.1276
1.2358
-0.1135
-0.3704
0.2713
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
000001D500000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
6.8157
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
40.713
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10219947 1 17822010925889171716
11062470 55 18412546500733035065
12932764 1 17060327509848587469
14251717 144 18408318895493264918
14325111 11 18412546504991053119
14445660 50 18343310249521908265
170605 34 18410858767622394318
18186145 218 17894631452421089782
190213 19 17346883351049865469
19050596 39 18411699889501006249
20279233 1 17240486892596498467
20645477 70 18338231540762562239
22485316 2 18342452625946239951
23402539 116 17895183402905230884
23402655 69 18411700958953430077
3248919 1 17313117327617812405
581208 293 18408602556803481966
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
197.92
7.99
1.18
0.71
3.19
0.18
-0.01
-0.85
0.39
-0.42
-0.06
-0.06
-0.01
-0.62
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
374.607
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
121.4
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
75
84
46
67
89
62
7
82
59
55
41
80
70
91
35
85
39
42
43
83
17
72
76
57
12
78
60
92
15
81
69
37
11
77
4
90
87
61
73
71
79
88
45
48
53
68
32
27
25
33
36
6
54
65
34
31
5
20
2
16
66
64
22
58
29
38
51
14
86
24
52
63
40
8
18
74
56
49
44
21
50
10
3
13
30
23
47
9
26
19
28
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
13
1 -0.65
10 0.66
11 0.66
19 0.36
2 -0.57
20 0.36
21 0.5
22 0.5
3 -0.65
4 -0.57
5 -0.99
8 0.33
9 0.06
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
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
3 1 2 10 anion
3 3 4 11 anion
11
1
0
1
0
0
0
0
1
1