16755631
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
32
33
34
15
8
8
8
8
8
8
8
8
7
7
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
7
-1
8
-1
1
1
1
1
2
2
3
3
4
5
6
10
10
10
11
11
11
12
12
12
13
13
14
14
15
15
16
16
17
17
19
19
21
21
21
4
7
8
9
13
14
12
29
16
18
20
14
17
18
18
20
31
13
15
22
16
23
15
24
25
26
27
28
19
30
20
21
32
33
34
1
1
1
2
1
1
1
1
1
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
12
3
15
13
22
2
1
13
2
12
16
23
1
1
14
2
10
15
24
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
28
29
30
31
32
33
34
-3.5744
-0.4515
-0.9001
-2.7647
3.6154
3.8351
-3.9387
-2.5652
-4.7767
1.6093
3.7104
-0.9934
-1.5703
0.7684
0.3931
-2.2721
1.009
3.0156
1.6768
3.1631
1.0107
-1.5865
-2.2416
1.262
0.3496
1.115
-1.6149
-3.1206
-1.8057
-0.0681
4.7248
1.2678
-0.0783
1.331
-1.5378
1.3318
4.1634
-0.185
1.7427
-2.8041
-2.2355
-2.3033
-1.0071
0.566
-0.5254
2.8879
1.8695
1.7173
2.3525
0.7127
-0.6721
0.6783
-1.822
-1.7851
-3.1449
3.0129
2.3257
2.4543
1.602
3.1201
0.1781
1.096
4.4531
-0.7096
-0.469
-3.5554
-3.0703
-3.856
0.0583
1.0022
-0.0717
0.553
0.4044
-0.2483
1.3654
-0.7926
-0.717
0.2011
0.0777
-0.7025
0.2709
0.3529
-0.976
-0.4285
0.0121
0.2402
-0.1431
-0.113
-0.3456
-1.6133
1.0069
0.9975
-1.7745
-1.2724
-1.1182
-1.0055
0.1324
-0.0033
0.1026
-1.3275
-0.2878
0.423
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00FFABAF00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
52.8875
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
60.944
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10616163 171 18339362955032463638
10967382 1 18267020755165955766
116883 192 18336824200106644517
12500047 106 17759802538017268180
12506688 2 18413670222880618041
12553582 1 18337125530743226451
12596599 1 17703242809470812655
13004483 165 18338787936574361843
13140716 1 18339083691900581170
138480 1 14951809046456215125
14178342 30 18123173620557774664
14223421 5 18340763733062365670
14251705 54 18408889572177286659
14251757 5 16972260768676307718
14790565 3 17905334274674069292
14863182 85 18265062507798129846
15422964 175 18409443721763882525
17357779 13 18338502084957392295
19591789 44 17039803226719219941
20645477 70 17901937866882276943
21665056 4 17687744939563085997
221490 88 18339646633870884914
23557571 272 18261098656468553096
23558518 356 18188496744446169760
23559900 14 18267573616478874568
238 59 15949611566480730933
2748010 2 18411409609973194524
2871803 45 18409162195120905287
350125 39 18412824682050143448
46194498 28 17677321857637683877
474229 33 18338793550360498408
6443956 14 18337389443815240573
81228 2 18188776033189698161
8809292 202 18121220883295476058
9709674 26 18053378803784591734
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
379.1
7.04
4.42
0.86
1.72
1.32
-0.04
-5.48
-0.3
0.65
0.51
0.46
-0.01
0.64
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
778.014
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
219.5
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
1
24
39
35
31
19
18
5
28
42
25
10
40
13
32
12
37
16
38
33
7
34
20
29
2
36
27
4
23
9
21
11
6
17
14
26
15
3
41
30
22
8
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
23
1 1.37
10 -0.47
11 -0.49
12 0.28
13 0.28
14 0.58
16 0.28
17 -0.04
18 0.69
19 -0.12
2 -0.56
20 0.62
21 0.14
29 0.4
3 -0.68
30 0.15
31 0.37
4 -0.55
5 -0.57
6 -0.57
7 -1.03
8 -1.03
9 -1.03
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
12
1 11 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
4 1 7 8 9 anion
5 2 12 13 14 15 rings
6 10 11 17 18 19 20 rings
21
3
3
0
0
0
0
0
1
3