9986
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
9
7
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
2
3
3
3
4
4
4
5
5
6
6
6
7
7
8
8
9
9
10
10
11
3
20
21
4
6
12
5
13
14
7
8
15
16
17
9
18
10
19
11
22
11
23
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
2
1
2
1
1
1
3
2
4
6
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
3.796
-3.9774
-2.5896
-1.648
-0.1921
-2.4783
0.5378
0.4065
1.8888
1.7576
2.4987
-2.3531
-1.8081
-1.9055
-1.5041
-2.626
-3.2308
0.0721
-0.1583
-4.0855
-4.5973
2.466
2.2329
0.2508
-0.384
-0.1257
-0.4719
-0.2791
1.336
-1.332
0.9503
-1.1525
1.1297
0.0783
-0.7632
-1.5147
0.1293
1.547
2.02
1.5765
-2.2939
1.7757
-1.3675
-0.216
-1.9705
2.0876
-0.4302
-0.0075
-0.403
0.766
0.4466
-0.8366
-0.0903
0.6918
-0.387
0.3947
-0.1445
-1.2638
1.0738
1.6495
-1.2882
0.0066
-1.597
-0.2855
1.1158
0.2373
-0.799
-0.8077
0.5842
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0000270200000002
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
15.0017
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
15.223
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11769659 78 14261079723017625172
12138202 97 17968095364865441107
12251169 10 8790880800548561941
12897270 3 18412820287697199877
12932764 1 18272358781087091879
13839132 238 17750508494981497789
14325111 11 18335137570438205589
14911166 2 18272379697862562804
14993402 34 17418095425109682860
15310529 11 18411131403603902199
15775835 57 18343302591241817759
16945 1 18202005434409356306
17844478 74 18261120677298279025
20201158 50 18411139129949406683
20645477 70 18270677555073827847
21293036 1 18343586256678092942
21501502 16 18190174586072852977
23402539 116 17749663078019616671
23402655 69 18342168930724827053
2748010 2 17912088553576053282
305870 269 16588856855075471723
5084963 1 18339364161897070961
528886 8 18272649060467256154
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
214.12
5.43
1.32
0.85
1.61
0.06
-0.02
0.3
1.11
-0.13
0.07
0.17
0.09
0.45
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
435.513
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
125.8
Conformer
RMSD
7
2009.12.11
0.4
Diverse Conformer
ID List
6
2010.05.05
2
7
5
4
1
8
6
3
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
16
1 -0.19
10 -0.15
11 0.19
18 0.15
19 0.15
2 -0.99
20 0.36
21 0.36
22 0.15
23 0.15
3 0.27
4 0.14
5 -0.14
7 -0.15
8 -0.15
9 -0.15
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
3
1 2 cation
1 2 donor
6 5 7 8 9 10 11 rings
11
1
0
1
0
0
0
0
1
1