4278
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
8
8
7
7
7
7
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
2
3
3
3
4
4
4
5
5
6
7
7
7
8
8
8
9
9
9
10
10
10
11
12
7
8
11
9
10
12
6
11
12
13
14
15
16
17
18
19
20
21
22
23
24
2
2
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
5
-1
11
6
-1
12
3
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
-1.5986
1.5953
-2.878
2.8752
-0.5308
0.5278
-4.1585
-2.9512
4.1329
2.9889
-1.6495
1.6464
-4.7164
-4.0175
-4.7194
-1.9729
-3.4951
-3.5012
4.7046
4.6969
3.9728
3.5367
3.5468
2.0175
1.7199
-1.7144
-0.1997
0.205
-0.3272
0.3328
0.5024
-1.6548
-0.5306
1.6609
0.4868
-0.4812
0.212
1.5859
0.2162
-2.1385
-1.9769
-1.973
-0.2546
-0.2571
-1.6114
1.9674
1.967
2.1587
-0.0018
-0.0034
-0.0001
0.0012
0.0025
0.0031
-0.0039
0.0029
-0.003
0.0011
0.0007
0.0006
-0.8986
-0.0062
0.8903
0.0074
-0.8902
0.8938
0.8878
-0.8994
-0.0008
-0.8949
0.891
0.0068
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
000010B600000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
21.1724
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
22.438
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10608611 8 18409726248812518748
11062470 55 17530683203928031061
11132069 177 18410850001277619216
12897270 3 18410573993741392237
12932764 1 17603576409359422946
14325111 11 18410575123507727616
14445660 50 18272099300880503985
18186145 218 17895186727252115878
190213 19 17346602979921895930
19050596 39 18410011043835482818
20201158 50 18410856546876440955
20279233 1 18412831269997368463
20528008 55 18411695491728782093
20645477 56 18041275466366199341
20645477 70 18268425746453962583
22959321 4 18336827597267286162
23402539 116 18334005103626769678
23402655 69 18410854339226347180
25610 137 18338802324482766385
3248919 1 17632302241693966167
3312278 4 18411139147477409627
58051976 378 18343300340541954014
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
215.29
7.65
1.61
0.57
0.04
0.01
0
0.02
0.01
-0.02
0
0
0
0
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
409.6
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
133.7
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2010.05.05
1
11
10
6
3
2
7
9
8
5
4
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
12
1 -0.57
10 0.3
11 0.84
12 0.84
2 -0.57
3 -0.66
4 -0.66
5 -0.21
6 -0.21
7 0.3
8 0.3
9 0.3
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
2012.05.21
4
1 1 acceptor
1 2 acceptor
1 5 donor
1 6 donor
12
0
0
0
1
0
1
0
1
1