6140
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
8
8
7
6
6
6
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
4
5
5
6
6
7
7
8
8
10
10
11
11
12
9
23
9
5
18
19
5
6
13
14
9
15
7
8
10
16
11
17
12
20
12
21
22
1
1
2
1
1
1
1
1
1
1
1
1
2
1
1
1
2
1
2
1
1
1
1
5
3
4
9
15
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
-1.5606
-3.1863
-2.7945
-0.609
-1.6652
0.7593
1.1082
1.637
-2.2259
2.3708
2.8996
3.2665
-0.918
-0.5161
-1.2654
0.4193
1.3595
-2.4744
-3.1587
2.6567
3.597
4.2496
-1.9362
-1.548
-1.0236
1.6326
0.9812
0.7241
0.4612
-0.8355
1.2913
-0.6859
-1.3157
0.8109
-0.4925
0.5378
2.0589
0.8943
-1.484
2.3068
2.5968
1.545
-2.3305
1.4516
-0.8665
-2.4531
-1.0372
0.4554
-0.1118
0.7905
-0.2957
0.4141
0.7537
-0.2633
-0.2249
0.4062
-0.6109
-0.2761
1.7471
0.9859
-1.302
1.2872
-0.5307
-0.1977
0.8368
0.6672
-1.1428
-0.5468
-0.9956
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
000017FC00000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
22.5987
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
30.505
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
12897270 3 18187643651828636781
12932764 1 18202281445876520928
14128692 85 18413387644350318440
14325111 11 18335141994507955400
15310529 11 18334295383333721393
15775835 57 18261399909880191452
16945 1 18265608969182132496
17844478 74 18115317785891664955
18619055 16 18339636733433074012
19422 9 18408892832020391715
20279233 1 17131540666045140302
23402655 69 18114744836927597293
23552423 10 18333728013705971810
25610 137 18042978755478841441
3248919 1 18040987458015951561
8030462 33 18337096943266805037
81228 2 16485862280881840960
9939556 21 18335701594207498844
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
230.23
5.23
1.63
0.87
0.48
0.01
0
0.5
-0.63
0.36
-0.08
-0.01
0.09
-0.39
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
472.563
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
132.1
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
7
6
5
2
10
3
8
4
9
11
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
20
1 -0.65
10 -0.15
11 -0.15
12 -0.15
16 0.15
17 0.15
18 0.36
19 0.36
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.5
3 -0.99
4 0.14
5 0.33
6 -0.14
7 -0.15
8 -0.15
9 0.66
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
6
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
3 1 2 9 anion
6 6 7 8 10 11 12 rings
12
1
1
0
0
0
0
0
1
1