12968609
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
8
8
7
7
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
13
14
1
1
2
3
3
3
4
4
4
5
5
5
6
6
6
7
7
8
8
9
10
11
11
12
12
14
14
15
13
27
13
9
10
20
8
24
25
6
7
10
8
16
17
9
11
13
18
12
19
14
21
15
22
15
23
26
1
1
2
1
1
1
1
1
1
1
1
2
1
1
1
1
2
1
1
2
1
1
1
1
1
2
1
1
8
4
6
13
18
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
24
25
26
27
-1.5099
-2.5351
1.6533
-3.8781
-0.1475
-1.5096
0.8671
-2.5608
1.9863
0.3657
0.941
3.1803
-2.2123
2.1291
3.2303
-1.8357
-1.4778
-2.6335
-0.068
2.2706
0.096
4.0382
2.1924
-4.5764
-4.1504
4.1432
-1.2939
-0.8433
-1.9462
2.0097
0.3865
1.1312
0.9804
0.1343
0.493
0.7112
2.2729
-1.2077
0.0104
-0.8919
-1.921
-1.3194
1.9446
0.2879
1.1863
3.2488
2.6723
-1.6928
0.4779
-2.956
0.1485
1.2951
-1.892
-1.74
-1.7369
-0.0417
-0.5377
0.5777
0.4174
0.9686
0.3796
-0.0552
-0.2245
-0.1536
0.8026
-0.4277
-0.5746
0.606
0
1.3824
1.8212
-0.9013
-0.3224
-0.9865
1.2821
-0.8992
0.9315
-0.1259
0.951
-0.1426
-2.0709
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00C5E2A100000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
20.1733
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
45.82
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11578080 2 17984954099255529577
12553582 1 18337667508239771418
13221675 6 18411141307529383355
14128692 85 18341894091082107464
15001771 113 18412544331542435593
15375462 189 18334577914719594795
16945 1 18335695035771351832
17844478 74 17385731266118317437
19422 9 18341900744155221455
20871998 184 17910106915526325484
21634736 98 18339929324075212862
232386 152 17989203746082131356
23388829 49 18335981978742603264
23402539 116 18408601440734425342
23419403 2 15684400883695521019
23463225 33 18341052925947711575
23552423 10 18338233898477639137
23598291 2 18341623645666127421
2748010 2 16248583724738413192
34934 24 18411415081677484408
465052 167 18340499932519987723
53812654 25 18272082743349061136
63268167 104 18408041814252234872
7364860 26 18200308947918236360
74978 22 18411412938699423517
90525 40 18199753535684803093
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
286.99
5.19
2.18
0.98
1.37
0.26
0.17
-1.66
0.1
-0.46
0.05
0.3
-0.15
-0.71
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
619.039
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
158.4
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
7
20
9
6
19
21
8
17
15
2
3
5
18
4
16
11
22
13
12
10
14
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
23
1 -0.65
10 -0.3
11 -0.15
12 -0.15
13 0.66
14 -0.15
15 -0.15
19 0.15
2 -0.57
20 0.27
21 0.15
22 0.15
23 0.15
24 0.36
25 0.36
26 0.15
27 0.5
3 0.03
4 -0.99
5 -0.18
6 0.18
8 0.33
9 -0.15
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
9
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 4 cation
1 4 donor
3 1 2 13 anion
5 3 5 7 9 10 rings
6 7 9 11 12 14 15 rings
15
1
1
0
0
0
0
1
1
1