498002
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
33
34
35
36
37
38
39
40
41
42
8
7
7
6
6
6
6
6
6
6
6
6
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
1
2
2
2
3
3
3
4
4
5
5
5
6
6
6
7
7
7
8
8
8
9
9
10
10
10
11
11
11
12
12
13
13
15
15
16
17
17
17
18
19
19
20
20
21
21
22
14
4
12
17
4
14
16
5
6
8
10
13
7
9
23
11
15
24
9
25
26
27
28
14
29
30
12
31
32
33
34
18
35
16
19
20
18
36
37
38
21
39
22
40
22
41
42
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
2
2
1
1
1
1
1
1
1
1
2
1
1
4
2
3
5
6
3
1
5
4
8
10
13
3
1
6
4
7
9
23
1
1
7
6
11
15
24
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
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
0.2893
-1.2678
0.1775
-0.907
-2.0096
-0.548
0.7324
-1.686
-0.5431
-1.7908
0.3902
-0.2188
-3.4087
-0.3048
1.8444
1.546
-2.5712
-3.6572
3.18
2.6044
4.2183
3.9303
-1.34
1.0565
-2.5581
-1.3875
0.4027
-0.7134
-2.0857
-2.3094
-0.3235
1.2835
0.5808
-0.5985
-4.2357
-2.4841
-2.9115
-4.6811
3.4154
2.4412
5.2501
4.7404
3.1487
-0.8837
0.8401
-0.1163
0.8175
-1.0088
-1.7535
0.9445
-0.0438
2.1121
-2.6496
-1.8544
0.3152
2.1361
-0.7974
0.4623
-1.5657
-0.7726
-1.1904
1.3024
-0.3426
0.8999
-1.7448
-2.3721
0.6928
1.9616
0.4992
-0.5652
3.0012
2.1102
-3.4199
-3.1807
-1.3098
-2.5562
0.8573
-2.5162
-1.8081
-1.1136
-2.1616
2.2748
-0.6512
1.5609
-0.9104
-1.2401
-0.3352
-0.0306
0.5011
1.1521
0.7735
2.0212
2.3352
-0.2971
-0.4409
-1.6191
0.2773
-0.5713
0.3757
-0.194
-1.1256
-0.4611
0.5511
-0.5618
0.1776
-0.3776
1.3511
1.619
2.6374
2.3
2.4342
3.2828
0.2688
-1.263
-0.1222
-0.7924
-2.136
-2.3731
0.7268
-0.5848
-2.1399
-0.5812
0.9789
-1.012
0.3161
-0.673
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0007995200000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
78.0879
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
43.622
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10863032 1 18269549442815176571
10948715 1 18264770961133743793
10967382 1 18335139825607298380
11315181 36 17775293790012887108
11578080 2 17914016937709996281
12173636 292 17417810578541563856
12236239 1 18343584053233418955
12403814 3 18412542081322424913
12423570 1 15748052376083901455
12592029 89 18339648840946109003
12654903 92 18195514007663149151
13024252 1 17095527292137737321
13140716 1 18263639563737620024
14142880 1 18272374135352848840
144361 1 18341611486439307875
14787075 74 17604721104291410875
15309172 13 18340215106898775098
15775835 57 18341898476322759968
15852999 172 15792015536771829883
1601671 61 18271522010210830453
16945 1 17829888728848860817
17492 54 18262794206524888807
19010151 120 18408885135523321915
200 152 18260822709124977066
20691752 17 18052507110444934707
20905425 154 18047751490615598388
2334 1 18408040723546929932
23388829 49 18408887330162212285
23402539 116 18341884229948063310
23419403 2 16334347589856587228
23559900 14 17132116862226309240
2748010 2 17185032765703586764
296302 2 16081095887114741782
34934 24 18189047595524268781
427121 178 15909998611064103979
5845 1 8307422458139352491
77492 1 18343585152613164986
90525 40 18343017757379142046
9981440 41 17040625661375371856
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
436.92
5.37
2.55
1.51
3.15
0.5
0.66
0.04
-0.29
-0.15
-0.91
-0.63
-0.12
-0.82
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
1003.559
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
222
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2010.05.05
1
2
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
24
1 -0.57
10 0.06
12 0.27
13 -0.29
14 0.57
15 -0.14
16 0.12
17 0.41
18 -0.29
19 -0.15
2 -0.81
20 -0.15
21 -0.15
22 -0.15
3 -0.48
35 0.15
38 0.15
39 0.15
4 0.57
40 0.15
41 0.15
42 0.15
5 0.14
7 0.14
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
1.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
8
1 1 acceptor
1 2 cation
5 3 4 5 10 14 rings
5 4 5 6 8 9 rings
6 15 16 19 20 21 22 rings
6 2 4 5 13 17 18 rings
6 2 4 6 7 11 12 rings
6 3 4 6 7 15 16 rings
22
4
2
2
0
0
0
0
1
2