60210725
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
17
7
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
2
2
2
3
3
3
4
4
5
5
5
6
6
6
7
7
8
8
9
9
10
10
11
11
12
4
3
20
21
4
5
6
7
13
14
15
19
16
17
18
8
9
10
22
11
23
12
24
12
25
26
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
2
1
2
1
1
1
1
4
1
3
7
13
3
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
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22
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26
1.2723
3.3232
1.9722
0.9317
1.8156
1.9149
-0.5296
-1.156
-1.2452
-2.4981
-2.5872
-3.2137
1.0628
1.8434
0.872
2.0433
0.9599
2.7024
2.6183
4.0273
3.489
-0.6261
-0.7711
-2.9842
-3.1446
-4.2582
2.0694
-0.0748
-0.3599
0.3156
-1.8916
0.1336
0.1344
1.0581
-0.9556
0.8916
-1.1222
-0.1986
-0.1097
-2.2891
-2.2036
1.2193
-0.1225
-0.3275
-2.3813
-0.4877
0.9311
1.9023
-1.6817
1.6065
-1.971
-0.3292
0.994
0.2986
-0.2224
0.7288
-0.208
-1.6782
0.3564
-0.4804
0.8513
-0.8223
0.5095
-0.3273
1.7329
0.8133
-0.6678
-1.7468
-2.149
-2.2869
-0.7734
-0.3123
0.283
-0.9112
1.5062
-1.4797
0.895
-0.5947
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
0396BE2500000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.05.21
27.8991
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
20.297
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10219947 1 17418370303264643856
10465860 250 18337657638779140792
12326174 3 17775287192162353240
12423570 1 9067496176277232248
12524768 44 18263354953487199385
12716758 59 18187360983199093083
12897270 3 18114476633410101382
12932764 1 18341054098669040119
15219456 202 18339353192550895897
15775835 57 18343300374880716775
16945 1 18342463650916266347
20201158 50 18412260627414550635
20279233 1 18412539916479682931
20361792 2 17489032552295334828
20645476 183 16443055115311144603
20653085 51 17023479529422368317
20711985 344 17341275683098324388
21061003 4 18130796658937046712
22445834 79 14045749179357925135
22802520 49 18334577932231630209
23402539 116 17895180104417904926
23552423 10 17676770885799658019
23559900 14 18264197025287079746
2748010 2 17976826715545153019
29004967 10 17988926656324941834
3248919 1 17968099711393066751
369184 2 17847059952548569563
5084963 1 17894346653292659773
81228 2 17627805119062356176
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.05.21
243.84
4.69
1.68
1.18
0.89
0.2
0.28
-0.73
0.58
-0.53
-0.34
-0.28
0.18
0.69
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
484.933
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.05.21
145.5
Conformer
RMSD
7
2012.05.21
0.6
Diverse Conformer
ID List
6
2012.05.21
1
12
5
11
8
2
13
9
3
4
10
6
7
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
17
1 -0.29
10 -0.15
11 -0.15
12 -0.15
2 -0.99
20 0.36
21 0.36
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 0.27
4 0.43
7 -0.14
8 -0.15
9 -0.15
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
4
1 2 cation
1 2 donor
3 3 5 6 hydrophobe
6 7 8 9 10 11 12 rings
12
1
0
1
0
0
0
0
1
1