2578
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
17
17
8
8
7
7
7
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
2
3
4
5
5
5
6
6
6
8
8
8
9
9
9
11
11
12
12
11
12
10
7
7
8
10
9
10
17
11
13
14
12
15
16
18
19
20
21
1
1
2
2
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
-4.2047
3.6917
0.3096
-1.7696
-0.7999
1.5576
-0.6819
-2.1299
2.8305
0.3521
-2.58
3.4246
-2.848
-2.1017
2.7062
3.5014
1.5756
-2.619
-1.8951
4.3893
2.7588
1.429
-0.4395
1.577
-2.4208
-0.4041
-0.3288
-1.862
0.1909
0.3241
0.366
0.7048
0.8634
-0.5254
1.0312
1.1414
-0.4145
-1.3192
-0.1043
1.4699
1.3418
1.5961
-0.8042
-1.6893
0.8902
-0.0418
0.4257
0.5803
0.1353
0.4652
0.7855
0.6495
-0.8919
-0.5047
0.8813
1.1705
1.5042
1.238
0.3668
-1.6277
-1.2708
-0.3135
-0.971
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00000A1200000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
12.9749
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10.148
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10726558 24 18337954485211681861
11127187 94 18200050519873004262
11206711 2 18265888249473136215
11769659 78 14333402333327389908
12138202 97 18413106182021444887
12932764 1 18187931728555190592
13549 16 17418088776574525381
15279308 100 18410565219213241201
15775835 57 18040149608770569957
18186145 218 18343580707533250545
20201158 50 17703240537696356886
20279233 1 17775566464095056810
20645476 183 18041003946554039634
20645477 56 18336545005551950104
20645477 70 16988848280618088516
20653085 51 17677065619424755388
20711983 171 17603304851483297894
20871999 31 18337959007543401246
21293036 1 18341608218000986769
22218785 32 18412262796599778335
23526113 38 17489295404246319024
23557571 272 18265898141067687956
23559900 14 18272369785510768176
2748010 2 18055626463255175896
3248919 1 17775009015899841872
81539 233 17896308113749775515
9882013 296 10953753208895643158
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
224.01
7.04
1.74
1.23
0.08
1.12
-0.37
-2.74
-3.45
1.25
-0.04
-0.84
-0.17
0.61
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
397.475
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
146.9
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
1
14
57
27
74
30
77
58
40
15
32
53
81
79
50
60
43
12
69
49
55
7
47
76
80
67
5
34
21
2
51
36
3
46
24
28
52
44
11
54
33
22
64
78
82
48
70
23
45
20
9
73
56
26
65
39
6
19
37
10
72
18
59
63
62
66
61
38
83
31
41
13
17
68
35
29
16
42
75
4
71
25
8
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
13
1 -0.29
10 0.69
11 0.29
12 0.29
17 0.37
2 -0.29
3 -0.57
4 -0.16
5 -0.18
6 -0.73
7 -0.02
8 0.3
9 0.3
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
2
1 3 acceptor
1 6 donor
12
0
0
0
0
0
0
0
1
2