637566
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
8
6
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
1
2
2
2
2
3
3
3
4
4
5
5
6
6
7
7
7
8
8
9
9
9
10
10
10
11
11
11
29
3
4
12
13
5
14
15
7
8
6
16
9
10
17
18
19
11
20
21
22
23
24
25
26
27
28
1
1
1
1
1
1
1
1
1
1
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
4
2
7
8
20
11
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
4.2204
0.0505
-0.938
1.5036
-2.3721
-3.1967
1.9487
2.3869
-4.6158
-2.8258
3.8383
-0.1211
-0.1534
-0.7375
-0.7884
-2.7618
1.5131
1.6202
3.0314
2.0179
-4.7895
-4.8543
-5.3153
-3.4147
-1.7688
-3.0285
4.45
4.0531
4.1513
-1.7134
0.6359
0.7573
0.6658
0.711
-0.3525
1.9407
-0.3304
-0.1965
-1.7551
-0.3625
1.4494
-0.295
-0.023
1.7082
1.6728
2.8068
1.9571
2.0908
-1.2125
-0.8207
0.837
-0.502
-2.0746
-1.8643
-2.4424
0.0386
0.1869
-2.1849
-0.1687
0.6315
-0.5357
0.206
-0.086
-0.0459
-0.4639
0.4126
0.4324
-0.4351
0.0528
1.3486
1.1772
-1.2788
-1.0622
0.2458
0.0468
-1.5079
-0.4436
0.9354
1.3152
0.7048
-0.3527
-1.3011
-0.6903
0.3932
0.8663
-0.8668
0.6792
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0009BA7E00000002
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
10.2409
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
25.377
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
12032990 46 18410292467689265216
124424 183 17418089910751742753
12932764 1 17313650620969955717
14251710 61 18334861644728416867
14252887 29 18202284667703425050
14325111 11 18337670927170811081
14350558 41 18272938210851042630
15477762 27 18335421279314978788
177051 138 18342173383972663121
17834072 8 18041269994672523957
17834074 16 18410293614045015883
18186145 218 17168135784709407673
19422 9 18340488984120517527
20279233 1 15482677896384554821
20281475 54 18270116941429095247
20300324 65 11530484437139234115
20645477 70 18334851757797889599
20671657 53 18334297539618599468
21119208 17 18186516601223895733
21293036 1 14417854739119616577
22169311 14 17346312730553859675
22485316 2 18343298192963119840
23402539 116 16515959273230654140
328317 168 9223223040381823619
42 15 17846499218581904307
548570 60 8934994867601374542
58051976 100 18186796938266615629
7364860 26 18339359798617051576
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
220.51
8.56
1.65
0.75
0.84
0.2
0.01
3.72
0.3
-0.9
-0.31
0.09
-0.05
-0.22
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
405.881
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
140.6
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
2
29
7
67
64
26
14
31
24
62
53
19
55
27
15
72
69
4
33
52
54
70
39
34
8
21
1
13
42
61
38
45
23
20
6
51
10
30
75
18
63
37
57
73
32
25
9
65
56
43
22
74
46
28
5
68
47
58
71
41
66
50
3
35
59
36
40
76
44
48
16
17
49
11
60
12
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
14
1 -0.68
10 0.14
11 0.42
16 0.15
2 0.14
20 0.15
29 0.4
3 0.14
4 -0.28
5 -0.29
6 -0.28
7 0.14
8 -0.29
9 0.14
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
4
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
5
1 1 acceptor
1 1 donor
1 7 hydrophobe
3 6 9 10 hydrophobe
4 2 3 4 5 hydrophobe
11
0
0
0
1
1
0
0
1
1