6613
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
8
7
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
2
2
3
4
4
5
6
6
6
7
7
7
7
8
8
9
9
10
10
10
11
11
11
13
13
13
14
14
14
8
26
9
29
12
15
32
15
12
13
25
8
9
10
11
12
16
17
18
19
20
21
22
23
24
14
27
28
15
30
31
1
1
1
1
2
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
8
1
12
7
16
2
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
30
31
32
-2.7529
-1.1073
-0.4849
3.0808
3.1511
0.7332
-1.9812
-1.6583
-0.8103
-3.2442
-2.2943
-0.4266
2.03
2.7534
3.0116
-1.5327
0.1113
-0.612
-4.11
-3.5178
-3.0818
-2.5998
-3.1191
-1.421
0.6858
-2.7892
2.6061
1.9057
-0.9919
2.1476
3.7194
3.2493
-1.6944
2.8794
-2.1185
1.613
0.7907
-1.2229
0.6018
-0.8196
1.581
1.1325
0.554
-1.4698
-1.7115
-0.7251
0.6094
-0.7829
1.2509
1.673
0.4836
2.134
1.192
1.5361
-0.1275
0.2403
-0.6646
-1.8752
-1.8916
-2.6688
2.8577
-0.552
-1.1368
2.4816
0.3338
-0.1963
-1.075
-0.8793
1.2359
0.685
0.0455
0.5944
0.306
0.7652
-1.4634
-0.032
0.2765
-0.6309
0.0344
1.6829
-0.1806
1.3791
0.5926
0.4149
1.8473
-1.8421
-1.6946
-2.0445
1.5322
-0.62
1.1903
-0.241
-1.1611
-1.5284
-0.9412
-0.4557
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
000019D500000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
24.6082
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
50.813
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10498660 4 18335989739410994692
11132069 177 18410576184501813049
12932764 1 17677054529471245394
13618510 140 18334577945259171420
13693222 7 18408039602591802318
13764800 53 18334023782370883979
13897977 150 18411980247786401809
14251711 518 18409725205472881078
14386348 128 18340779169085390712
15775835 57 18340776965840890864
16945 1 18192145988899425491
17802600 8 18267018354263348218
18186145 218 18340488854907586382
19973954 147 18337113354421479386
20304884 271 18051131389269853817
21524375 3 18269556035590326803
22802520 49 18201730504926082750
230 275 18408598141846023202
23557571 272 18130228267234031702
2748010 2 18412267241785577167
44154327 71 18336561433775522493
537710 114 18410856572941721721
8050 44 18335975428579743324
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
274.37
5.45
2.49
1.07
2.3
0.4
-0.19
1.56
0.29
-0.27
-0.17
-0.1
0.05
-0.03
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
528.904
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
166.6
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
1
34
79
13
50
35
99
36
48
90
32
77
84
18
52
24
94
88
73
3
76
93
97
72
82
87
12
95
81
19
43
10
62
31
70
86
92
16
58
4
38
64
98
83
22
45
63
33
71
15
21
46
2
54
89
55
7
68
65
91
6
39
85
11
53
69
56
74
27
61
17
9
37
59
29
26
28
42
67
14
78
96
57
5
40
60
41
8
44
25
47
30
80
51
23
20
66
49
75
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
16
1 -0.68
12 0.57
13 0.3
14 0.06
15 0.66
2 -0.68
25 0.37
26 0.4
29 0.4
3 -0.57
32 0.5
4 -0.65
5 -0.57
6 -0.73
8 0.34
9 0.28
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
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
3 4 5 15 anion
3 7 10 11 hydrophobe
15
1
1
0
0
0
0
0
1
2