228398
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
8
8
8
7
7
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
4
4
4
5
5
5
6
6
6
6
7
7
8
8
8
11
11
11
12
12
12
9
10
26
10
9
11
18
7
19
20
7
8
13
14
10
15
9
16
17
12
21
22
23
24
25
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
7
5
6
10
15
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
26
-1.9707
2.5359
3.2871
-2.5226
3.0706
0.7617
2.1973
-0.2184
-1.6497
2.7421
-3.942
-4.2914
0.727
0.4251
2.2604
-0.1863
0.0459
-2.1607
2.7511
2.9912
-4.2039
-4.4639
-4.1168
-3.8499
-5.3752
2.8779
-1.218
1.8111
0.5178
0.937
-1.6916
-0.8895
-0.5466
0.2589
-0.116
0.6157
0.848
-0.5269
-1.1551
-1.7766
-0.3043
0.5569
1.1296
1.8142
-2.4955
-1.9661
1.6307
1.0497
-1.3315
-0.7351
-0.5452
2.5591
0.3552
-0.3926
1.3117
-0.3131
-0.3219
-0.1776
-0.5909
-0.4263
-0.0811
0.2194
-0.0595
0.477
0.8879
-0.7303
-1.6572
-1.481
0.184
-0.6759
-0.8615
0.6571
0.6585
-0.9997
-0.2451
1.4572
0.6533
0.142
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00037C2E0000000D
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
18.9812
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
35.58
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10608611 8 18409448068376294157
12162725 195 18131073684311911649
12251169 10 18187076282607069016
12932764 1 17704070724224158109
13296908 3 18409172099558043999
14325111 11 18410295800546957255
15775835 57 17346309431939887276
18186145 218 18341337678205943749
190213 19 18408885122865266717
20528008 55 18411418414872474615
20645477 70 18201718401629303711
3248919 1 18335695078668095542
449060 50 18410576222898257069
449060 62 18272939344585460020
522135 26 9367350335917648413
69090 78 18413103970588125439
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
219.38
7.76
1.42
0.8
4.42
0.03
-0.13
0.58
-1.16
-0.8
0.1
-0.38
0.05
0.5
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
417.119
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
134.5
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
13
32
5
45
40
39
14
48
51
34
46
58
54
55
29
37
38
59
20
28
56
35
15
7
42
50
62
33
23
24
16
27
2
1
52
9
53
43
3
21
49
57
11
22
6
44
19
47
61
10
12
30
31
63
8
18
60
17
25
26
4
41
36
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
14
1 -0.57
10 0.66
11 0.3
18 0.37
19 0.36
2 -0.65
20 0.36
26 0.5
3 -0.57
4 -0.73
5 -0.99
7 0.33
8 0.06
9 0.57
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
3 2 3 10 anion
12
1
0
1
0
0
0
0
1
2