6180719
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
16
8
7
7
7
7
7
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
2
2
3
4
4
4
5
5
6
8
8
8
9
9
9
10
11
11
11
12
12
12
13
13
13
14
14
15
17
17
17
8
16
3
32
10
6
16
17
7
16
7
9
10
18
11
19
20
12
14
21
22
13
23
24
15
25
26
15
27
28
29
30
31
1
1
1
1
2
1
1
1
1
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
8
1
9
10
18
3
1
3
-1
2
10
12
8
2
1
14
11
27
15
13
28
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
0.892
-0.1962
-0.5433
3.1802
1.6666
3.7294
2.7992
-0.7265
-1.8721
-0.7681
-3.2633
-1.1707
-2.6917
-3.5778
-3.3295
1.9518
3.92
-0.8023
-1.7191
-1.8915
-3.364
-4.0227
-0.7565
-0.7222
-2.9314
-3.1457
-4.0221
-3.5883
3.3648
4.0399
4.9026
-0.0503
1.3486
2.0873
0.833
0.1621
-1.2551
-1.0466
-1.9092
0.5677
1.5484
0.0454
1.048
-1.403
-1.5647
-0.337
-1.4703
-0.0097
1.3553
-0.279
2.5289
1.74
1.1113
1.7334
-1.72
-2.0366
-2.5536
-0.8394
-0.4161
-2.4133
1.9133
1.9488
1.0802
2.5916
0.9639
-1.2697
-1.7707
0.09
0.7254
-0.0945
0.2962
0.6586
0.9498
-0.7671
0.5303
-0.9911
-1.0203
1.0152
0.3391
0.5797
-0.235
1.3498
0.4841
2.0322
-0.5591
0.9269
-1.9556
-0.2194
-1.4309
-1.7056
2.0047
0.8156
-0.9929
0.6746
-0.6273
-2.0877
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
005E4F6F00000002
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
41.7231
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
20.297
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11132069 177 18343013368007045962
11578080 2 18196062608369107585
12011746 2 18130507418933777741
12173636 292 18130782326467876688
13132413 78 18341619251946127941
13221675 6 18131069359190089442
13538477 17 18130786741910463536
15309172 13 15698001825240568557
15375462 189 18342174492232689314
16945 1 18199735011395838539
17804303 29 18059862770093438755
17834069 15 18131634482639614019
17834072 14 12901543585313660478
18186145 218 14057013710375870164
19422 9 18413111649646460506
20442098 301 18202559592280028898
22445834 79 18343018934411164571
23402539 116 17313097532535674824
23557571 272 14418123024209556797
23559900 14 17559418901654968788
23566358 27 18337684057170600382
305870 269 12319470861095231237
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
322.93
6.59
2.06
1.27
2.8
0.13
0.42
1.25
-1.09
-0.14
0.06
-0.39
-0.22
-0.67
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
650.608
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
189.6
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
2
9
7
1
3
13
10
6
4
11
5
12
8
14
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
18
1 -0.29
10 0.33
11 0.14
12 0.06
13 0.14
14 -0.29
15 -0.29
16 0.24
17 0.26
2 -0.34
27 0.15
28 0.15
3 -0.51
32 0.4
4 0.31
5 -0.34
6 -0.42
8 0.29
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
3
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
4
1 2 anion
1 3 acceptor
3 4 5 16 cation
5 4 5 6 7 16 rings
17
1
0
1
2
2
0
0
1
2