5324287
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
8
8
8
7
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
3
3
4
4
4
5
5
5
5
6
6
6
7
7
8
8
9
9
9
10
10
11
11
11
12
12
13
14
14
15
15
16
17
18
18
18
19
19
20
21
8
16
14
39
20
40
7
12
18
6
8
9
10
7
15
22
11
23
14
24
12
25
26
13
16
13
27
28
29
30
19
17
31
17
32
20
33
34
35
36
21
37
21
38
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
1
1
1
1
1
1
1
2
1
2
1
1
1
1
2
1
1
1
5
6
8
9
10
1
1
6
5
15
7
22
2
1
7
4
6
11
23
1
1
8
1
14
5
24
2
1
14
2
8
17
31
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
1.7914
0.7093
4.0401
-2.9059
-0.4945
-1.5772
-2.2287
0.5348
-1.1779
0.4672
-1.2022
-2.0437
0.1786
0.8498
-1.0624
1.7379
0.0112
-4.1647
1.23
2.7869
2.52
-2.3431
-2.9909
0.236
-1.8102
-0.4395
-1.1075
-1.5907
-1.3889
-2.6392
1.9005
-1.6225
0.3039
-4.0253
-4.7144
-4.817
1.0684
3.3243
-0.2204
4.0199
0.9209
3.8894
-0.8587
-1.1905
0.4957
0.7773
-0.5983
1.6078
-0.0492
-0.517
-1.6253
-1.2894
-1.5472
2.536
1.5463
-0.2544
2.3438
-0.5146
-2.4002
-1.0911
-2.1813
1.4317
-0.4538
2.2005
0.7374
-0.3102
-1.4194
-2.6472
-2.1604
-1.5305
2.4244
1.4987
2.9023
0.5055
-1.0768
-0.4766
-3.2293
-2.8592
4.0264
-0.0573
1.2404
0.1041
0.6851
0.3771
0.5841
-0.46
-0.8076
0.8687
1.8567
0.0636
-1.4038
1.5656
-0.8105
-0.3363
-1.6433
0.5302
-1.5693
0.6924
-1.146
0.2248
-0.6159
-0.0221
-1.5858
1.7421
2.2888
2.6259
-2.4783
-1.3105
1.4393
2.4557
-0.6288
-2.5727
-2.455
1.0633
1.4559
-0.1871
-1.8296
-0.8929
0.3557
1.2368
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00513DFF00000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
72.9812
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
52.925
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10863032 1 17557706867634788107
10948715 1 16680922030260241036
12035758 1 18264764372891529249
12403814 3 18339068337714393914
12423570 1 11142607001003850881
12592029 89 17829345922249970173
13140716 1 18057314192229643938
13172582 1 18272929448970448898
13299463 15 17626360352134994668
13681431 1 18117022002881156845
141345 1 16456032341388552863
14142880 1 18129377090625704432
14181834 199 18267591393126713479
144361 1 17472653333819129837
14817 1 10862617623532031379
14955137 171 18127152954886198458
15881359 60 18127101178638889083
16945 1 18201991162074899423
17357779 13 18339348670271814055
19868273 325 18335704884110067694
20600515 1 17895773819317058343
21330990 113 17836382449239583269
22907989 373 17977965483495508718
23419403 2 18057298653164171505
23557571 272 18190468168915883558
23559900 14 17898272932665647434
2748010 2 18197190647221644644
576247 118 18189074047831926675
6442390 28 17112707986135533761
7364860 26 18265623267223524729
81228 2 17828506685650771064
84936 31 18195256739148550821
9981440 41 17407077026210467522
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
409.58
4.31
3.11
1.59
0.2
2.61
0.01
-2.78
-1.21
-1.04
0.94
0.47
0.02
0.66
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
930.238
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
211.2
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2010.05.05
1
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
26
1 -0.36
10 -0.14
11 0.14
12 0.27
13 -0.14
14 0.42
15 -0.29
16 0.08
17 -0.29
18 0.27
19 -0.15
2 -0.68
20 0.08
21 -0.15
3 -0.53
32 0.15
33 0.15
37 0.15
38 0.15
39 0.4
4 -0.81
40 0.45
5 0.14
6 0.14
7 0.27
8 0.28
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
10
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 donor
1 4 cation
5 1 5 8 10 16 rings
6 10 13 16 19 20 21 rings
6 4 5 6 7 9 12 rings
6 5 6 7 10 11 13 rings
6 5 6 8 14 15 17 rings
21
5
5
0
0
0
0
0
1
3