5372015
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
35
8
8
7
7
7
6
6
6
6
6
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
2
3
3
3
4
4
4
5
6
6
7
7
8
8
8
9
9
10
10
11
11
12
13
14
15
15
16
17
18
18
18
19
20
20
20
16
19
5
6
26
7
19
29
9
10
11
12
13
14
15
18
14
16
12
21
13
22
23
24
25
17
27
17
28
30
31
32
20
33
34
35
2
2
1
1
1
1
1
1
2
2
1
2
1
2
1
1
1
1
1
1
2
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
5
-1
3
9
16
14
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
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
-3.5726
5.7134
-0.7032
4.7292
-1.5937
0.6596
3.3743
-4.3934
-2.7726
1.5756
1.1109
2.9297
2.465
-3.1367
-5.4157
-3.8437
-5.1932
-4.8188
5.7812
7.1045
1.2412
0.4312
3.5726
2.7981
-2.4071
-0.9521
-6.4108
-5.9742
4.9737
-5.1827
-3.9951
-5.6213
7.3345
7.8969
7.0604
2.5642
-1.5092
-0.2269
0.5682
0.7669
-0.0273
0.3696
-1.4113
0.3464
-1.0659
1.2112
-0.8679
1.4092
-1.0798
-0.4064
1.3797
0.9072
-2.8398
-0.3472
0.2592
-2.0354
2.0433
-1.7192
2.3788
-1.8686
-1.0721
-0.7505
1.6388
1.4977
-3.0153
-3.5391
-3.0882
1.1027
-0.4888
0.6043
-0.1115
-0.155
-0.7119
0.3681
-0.5309
-0.441
0.1
0.2706
-0.2158
-0.635
0.0254
-0.365
0.2952
-0.0623
0.487
0.0101
0.3736
0.4395
0.2323
0.6268
-0.9963
0.1893
-0.5399
0.6569
-0.1924
-1.2123
0.7547
0.5402
0.7037
1.4577
0.2591
-0.2636
-0.03
0.5361
1.6636
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0051F86F00000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
64.5645
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
35.527
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10 15 18272079539973469112
10319926 262 18340475725197831305
11315181 36 18186802504349006773
12107183 9 17686614645730386569
12236239 1 17313107457703910117
12507557 5 17917993888552532361
12596602 18 18413105065883485578
12670543 26 8646498435795525744
13288520 33 18259984890276416109
13668630 136 14779270812882371609
13675066 3 18059851775056464076
14251732 16 18337390547674479136
14341114 176 18410298016433889137
14844126 61 18335706109052220443
14849402 71 18265053720828805232
14933364 13 18342458149669996952
15348495 7 18272365425422487994
15716309 27 17749107786013723272
17093844 174 18114176437145882857
17844677 252 18410580599760322280
18222031 100 16950555627648708980
18927931 339 18335988636110762647
19433438 28 18342735247336535433
19489759 90 18260829297963446937
21033648 29 17345737625600482417
21065198 57 18411984641933493493
21267235 1 18409736170197125759
220451 1 17967817111456775450
23402539 116 18040149621687016533
23522609 53 17823443538312566308
23559900 14 18410848889445760833
26918003 58 18343866619442948793
3545911 37 18342739594149361325
4073 2 18261117382900529914
4214541 1 18410293597292304149
4463277 17 18342174467175035124
465052 167 18412265034953154422
5104073 3 18342455945671045992
67856867 119 18188495794847207333
7495541 125 18337111262930759212
9709674 26 18342465807596874479
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
384.91
16.47
2.03
0.74
13.98
0.32
0
3.23
-3.85
-2.97
-0.12
0.06
0.05
0.66
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
815.433
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
213.6
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
7
12
5
10
4
2
3
8
6
9
11
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
29
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.14
15 -0.15
16 0.56
17 -0.14
18 0.14
19 0.57
2 -0.57
20 0.06
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.4
27 0.15
28 0.15
29 0.37
3 -0.46
4 -0.55
5 -0.49
6 0.1
7 0.12
8 -0.14
9 0.44
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
4
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
7
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 5 acceptor
6 6 7 10 11 12 13 rings
6 8 9 14 15 16 17 rings
20
0
0
0
1
1
0
0
1
2