57296238
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
16
8
8
8
8
7
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
2
3
3
4
4
5
6
6
6
7
7
8
8
8
9
9
9
11
11
12
12
14
14
14
7
12
10
11
24
13
25
13
7
9
10
8
15
10
11
16
12
13
17
14
18
19
20
21
22
23
1
1
2
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
7
1
6
8
15
3
1
8
7
10
11
16
3
1
9
6
12
13
17
3
1
11
3
8
14
18
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
23
24
25
-0.5875
0.8421
3.124
-3.9139
-2.2579
-0.3556
0.3105
1.5788
-1.7033
0.7121
2.7149
-1.7603
-2.6192
3.9153
0.346
1.9081
-1.9212
2.3963
-2.7588
-1.402
4.2956
4.7371
3.6569
3.8422
-4.5306
-1.493
2.3733
-1.6563
0.0943
-0.6656
0.3786
-0.8825
-0.0591
0.5814
1.1739
-0.2904
-0.0743
-0.068
0.5876
-1.5831
-0.0796
1.6535
-0.0883
-0.4177
0.6222
0.3591
0.404
1.6502
-1.7714
-0.3261
-1.6136
-0.1875
0.5098
0.3642
1.7339
0.2128
-0.1316
-0.4094
-0.2601
-0.0923
0.5589
-1.6361
0.7311
0.2198
0.7079
-1.4567
-0.3102
1.5887
-1.92
-2.4015
-0.7821
0.9201
0.2551
1.1552
1.0008
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
036A456E00000002
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
30.5607
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
44.689
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10219947 1 18343304742862073234
11769659 78 16660361493485722114
12251169 10 18338525234857504219
12423570 1 16760254044935694301
12491281 212 16200157594529002202
12932764 1 18201708557838210016
13024252 1 17240471499275421599
13172582 1 18202001036141214654
13296908 3 18187640263526721162
13581323 91 16773795926380134263
14617773 55 17556293204834990527
14993402 34 18130782373696498140
15309172 13 18201722851030578206
15775835 57 17704071793686903955
16945 1 18411428322971597527
17844478 74 17821726130702424212
20281407 28 17168152234080645843
20653085 51 11815080909980901451
207724 885 18271799138047472622
21061003 4 18334018271948987488
21256008 23 18410016563322281696
23402539 116 14549012165957211737
23557571 272 15864065460530683014
23559900 14 17458899337257605946
2748010 2 17912649003547460676
276578 36 16701477692378663367
305870 269 16629422250018981003
369184 2 18340195328416192846
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
263.5
5.37
1.55
1.29
1.59
0.13
-0.13
-0.38
-1.68
0.42
0.52
-0.7
0.2
-0.67
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
537.437
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
155.5
Conformer
RMSD
7
2012.02.08
0.6
Diverse Conformer
ID List
6
2012.02.08
2
74
65
81
75
24
80
33
28
47
62
55
78
29
61
35
16
67
38
37
79
72
34
82
3
23
77
50
20
43
69
27
42
15
57
8
49
32
1
51
14
31
56
22
66
21
39
58
17
46
76
41
11
68
10
26
70
36
54
13
52
63
4
30
6
73
53
60
5
7
71
44
25
40
18
12
19
64
9
59
48
45
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
15
1 -0.45
10 0.58
11 0.28
12 0.23
13 0.66
2 -0.57
24 0.4
25 0.5
3 -0.68
4 -0.65
5 -0.57
6 -0.59
7 0.44
8 0.05
9 0.36
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.02.08
2.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
8
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
3 4 5 13 anion
4 6 7 8 10 rings
7 1 6 7 8 9 10 12 rings
14
4
0
4
0
0
0
0
1
2