312563
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
16
8
8
8
8
7
7
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
2
5
6
6
7
7
7
8
8
9
9
10
11
11
12
12
13
13
13
14
14
14
15
16
16
16
16
18
18
18
2
3
4
6
8
17
13
14
9
17
22
10
11
10
12
19
15
20
15
21
23
24
25
26
27
28
29
17
18
30
31
32
33
34
1
2
2
1
1
2
1
1
1
1
1
1
2
2
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
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
-2.6337
-1.7596
-1.8005
-3.2653
2.5605
-3.8811
2.9899
-0.6536
1.7243
0.6013
-0.8055
1.5824
-3.4198
-4.9572
0.3174
4.8299
3.3296
5.241
0.6363
-1.7886
2.4488
3.7566
-4.2675
-2.9688
-2.6934
-5.7405
-5.4232
-4.5551
0.2067
5.1339
5.339
4.9582
6.3249
4.7596
0.4411
-0.1647
1.3798
-0.6652
1.7017
1.3478
-0.6041
-0.9598
-1.1821
-0.3745
-2.3383
-2.5677
2.4557
0.5482
-3.1458
0.9557
0.7575
2.4148
0.7036
-2.7927
-3.2093
-1.2609
3.0945
2.0608
3.0814
1.2109
-0.1177
-0.0386
-4.2247
0.5428
0.3869
2.8487
2.5125
3.0043
0.6958
-0.5449
1.4276
1.3943
-0.1745
-0.1051
0.0223
-0.3674
-0.0829
-0.2629
-0.295
-0.009
-0.9831
-0.7481
-0.115
0.1289
-0.0273
0.046
-0.3316
-0.3785
0.1308
0.1519
-1.2501
-1.8979
-0.457
-1.1293
-0.0166
-1.5789
-0.0577
1.0975
-0.6574
-0.9187
0.1604
0.8333
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0004C4F300000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
43.113
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
30.464
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10608611 8 18117843196786715895
12390115 104 18269291199501173274
12403259 118 17749955573629298908
12403259 327 16153429454113166240
13583140 156 17095792325926832915
14123255 352 18410011074322617220
14123255 52 18410572898909886140
14251764 30 13542172957469938885
14251764 38 18046898278093461485
14767858 380 18199732795799447383
14787075 74 18272649099702340259
15342168 16 18408603669052254124
15534591 1 18271523208195723262
1741750 31 18270683185881122826
17834072 32 18410856603022492404
18186145 218 18200607903327296158
204376 136 18411703196599586690
20510252 161 18054512671283484466
20645477 56 18198633309820038114
21499 59 18413386518852791079
21524375 3 18343865532542189190
22096605 113 18338515219088702287
23559900 14 17977096869273148419
27216 239 18260550077470046329
474 4 18411697656075918146
5104073 3 18116158766701163673
6327066 14 18336259137029625780
6333272 397 18411419488392908379
633830 44 17773051777469450237
7808743 9 18265331901443695960
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
340.84
9.55
3.23
0.92
3.03
1.27
-0.21
-9.3
0.39
1.16
0.39
-0.9
-0.21
0.49
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
675.045
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
204
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
1
14
27
40
37
28
42
34
25
39
22
13
7
41
32
26
31
20
10
23
24
35
19
11
4
21
17
15
30
33
16
18
29
38
43
8
2
3
6
12
36
5
9
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
22
1 1.62
10 -0.15
11 -0.15
12 -0.15
13 0.36
14 0.36
15 -0.15
16 0.06
17 0.57
19 0.15
2 -0.27
20 0.15
21 0.15
22 0.37
29 0.15
3 -0.65
4 -0.65
5 -0.57
6 -0.85
7 -0.55
8 0.08
9 0.12
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
6
1 18 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 donor
6 8 9 10 11 12 15 rings
18
0
0
0
0
0
0
0
1
2