51382055
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
8
8
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
1
1
1
-1
1
2
3
3
3
3
4
4
4
5
5
5
6
6
6
7
7
7
8
8
8
10
10
10
11
11
11
12
12
12
9
9
4
6
8
9
5
13
14
7
15
16
10
17
18
11
12
19
20
21
22
23
24
25
26
27
28
29
30
31
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
3
4
8
6
9
2
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
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31
-1.4679
-1.7341
-1.0112
0.4083
1.5142
-1.9903
2.9146
-1.0123
-1.447
-3.4604
3.3439
3.9422
0.3913
0.6669
1.5493
1.2801
-1.6878
-1.9127
2.8983
-0.671
-0.3667
-2.0111
-3.8322
-3.6317
-4.0659
3.2616
2.7388
4.3851
4.0136
4.9357
3.6695
1.42
1.8092
-0.3678
-0.5812
0.3
-1.3087
-0.0089
-0.6818
1.0986
-1.1759
-1.4541
0.9504
-0.4164
-1.637
0.1691
1.3551
-2.3513
-1.1412
0.1568
-1.7057
-0.0031
-0.5791
-0.159
-1.4556
-1.846
-1.7115
-2.1616
-1.6088
0.8232
0.7779
1.9915
1.3474
-0.8815
-0.1813
0.4187
-0.1855
0.5736
0.3811
-1.6841
0.1236
0.188
0.1248
-0.2248
1.5042
0.2763
-1.2723
0
0.4091
1.656
1.4658
-1.8725
-2.2503
-2.121
0.3422
-0.855
0.8076
-0.9365
0.6991
0.4287
-1.3105
0.2027
-0.0221
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2010.09.21
0310072700000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
25.6708
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
35.619
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
12423570 1 15545436602785018885
12932764 1 17632006529338564714
13024252 1 18187359939543217079
13296908 3 18201722821572390558
14144814 61 18334856113189970922
14325111 11 18335701620356915890
14993402 34 17631728400167868615
15310529 11 18342738529007969470
15775835 57 18336833004784346000
19837323 101 17202769172433866241
20279233 1 13984659265831979688
20653085 51 18190737540252858188
21524375 3 17698442126813010017
23402539 116 18337663226004468142
25610 137 18261677089810432674
3248919 1 18335406959957310994
3250762 1 17413055113832554295
369184 2 18334574629164376690
45790113 50 18410015437856279414
5084963 1 18408324380208511568
74978 22 18189046496033454250
8030462 33 18343012303303347870
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
235.22
5.97
1.65
1.08
4.54
0.31
-0.27
-0.93
0.36
-0.48
0.07
-0.52
0.07
-0.08
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
440.569
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
147.8
Conformer
RMSD
7
2010.09.21
0.6
Diverse Conformer
ID List
6
2012.02.08
1
16
24
26
23
6
9
20
11
17
3
27
12
18
15
7
14
8
4
2
25
13
22
19
5
21
10
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
4
1 -0.9
2 -0.9
3 -0.11
9 0.91
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
5
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
7
1 1 acceptor
1 10 hydrophobe
1 2 acceptor
1 8 hydrophobe
3 1 2 9 anion
3 7 11 12 hydrophobe
5 3 4 5 6 7 hydrophobe
12
1
1
0
0
0
0
0
1
1