10800
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
8
8
8
8
8
7
7
6
6
6
6
6
6
6
1
1
1
1
1
1
2
-1
4
-1
6
1
7
1
1
1
2
3
4
5
6
7
8
8
8
9
10
11
11
12
13
14
14
14
9
20
6
6
7
7
10
11
9
12
14
10
13
12
13
15
16
17
18
19
1
1
1
2
1
2
1
1
1
2
1
2
1
1
2
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
2.4634
1.8488
3.2459
-3.6931
-2.8965
2.0802
-2.7283
0.106
1.1944
0.9831
-1.405
-1.1938
-0.3166
0.3113
-2.0296
-0.4847
0.8576
0.858
-0.6413
2.4618
1.4194
-2.5995
-0.9063
0.1907
-1.8549
-1.3674
-0.6115
1.7889
0.9166
-0.4621
-0.0962
1.2826
-0.9686
3.2682
1.9785
-2.043
3.5824
3.5824
3.8097
2.3887
0.0001
0.0002
-0.0003
0.0001
-0.0003
0.0001
0.0001
-0.0001
0
0
0
0.0001
0
0
0.0001
0
0.8956
-0.8954
-0.0003
0.0002
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00002A3000000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
47.7497
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
40.76
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1 1 17977947109261704693
10967382 1 18410573985262292391
11471102 20 18410006680591828261
12423570 1 10784421773845924260
13380535 76 17332805453376567292
14251717 144 18267015248933668335
14648413 74 18263644142277979769
15442244 35 18340772555273656673
161256 15 18411979135595606836
16945 1 18266459999877675073
17990270 104 18336825415518858459
193761 8 18194682566609420608
20201158 50 18408039598080946955
20588541 1 18261957473802192056
20645477 70 18047460403993163863
20711985 365 18120653526552459365
20871998 184 17913200971163894022
20871998 22 18270407079017563190
21501502 16 18338804386114658120
2334 1 18410855460207510433
23463225 33 18410857637687143404
23526114 1 18338797926225148374
23530152 11 17545604916556856783
23552423 10 18334581239008275485
23559900 14 17046262295831757198
241688 4 18337954467689272352
2748010 2 18411411782963168612
3071541 158 18260546731801676029
63268167 104 18410861001015983401
7364860 26 18268429216560365833
81228 2 18048603624769518128
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
248.8
4.29
2.91
0.57
1.97
1.25
0
-2.16
0
-1.07
0
0
0.05
0
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
528.78
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
140.3
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
17
1 -0.53
10 0.13
11 0.13
12 -0.15
13 -0.15
14 0.14
15 0.15
16 0.15
2 -0.52
20 0.45
3 -0.52
4 -0.52
5 -0.52
6 0.91
7 0.91
8 -0.14
9 0.08
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
8
1 1 donor
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
6 8 9 10 11 12 13 rings
14
0
0
0
0
0
0
0
1
6