56592260
1
2
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5
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41
9
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8
7
7
7
6
6
6
6
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
1
2
2
3
3
4
4
4
5
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6
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18
18
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20
20
21
21
22
22
23
24
24
24
25
25
25
19
16
24
17
25
5
9
18
10
11
14
8
9
10
11
12
14
13
15
16
26
19
20
27
17
28
17
29
30
31
21
22
32
23
33
23
34
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39
40
41
1
1
1
1
1
1
1
1
2
1
2
1
2
1
1
2
1
1
2
1
1
1
2
1
1
1
2
1
1
1
2
1
1
1
1
2
1
1
1
1
1
1
1
1
2
5
10
1
2
3
4
5
6
7
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9
10
11
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40
41
2.4542
-2.5951
-4.6983
2.0025
2.7326
-1.668
0.4941
-0.814
0.6564
1.8136
-1.8709
-1.0555
2.2551
-0.4153
-3.1622
-2.3604
-3.4126
2.674
2.5635
2.3733
2.9903
2.8002
3.1086
-1.4592
-5.4068
-0.2133
-0.3208
-4.0031
2.5224
3.7419
2.2453
2.1358
3.2298
2.8916
3.4403
-0.935
-0.7929
-1.8313
-6.4109
-4.9054
-5.4952
-0.743
-2.5397
-0.7345
2.7798
1.6546
2.9255
1.1878
0.6598
2.5663
0.6886
1.5928
-0.7289
-0.683
3.4355
1.0842
-1.1987
-0.2925
4.0581
-1.3567
-1.3362
-2.6839
-2.6635
-3.3373
-3.3979
-0.9372
-1.3993
4.5132
1.773
4.5589
3.9055
4.646
-0.8257
-3.2085
-3.1725
-4.3709
-3.2733
-3.2817
-4.4274
-1.2962
-1.6899
0.0034
2.1463
0.1482
0.3192
-0.1861
-0.2485
0.1014
-0.0758
0.0239
-0.0819
-0.1812
0.111
0.0361
-0.2229
0.0058
0.2092
0.1356
0.222
-0.2318
0.9588
-1.4495
0.9138
-1.4946
-0.3129
0.0554
-0.9016
-0.0326
0.0038
0.2788
0.7275
-0.4087
-1.0471
-2.3799
1.834
-2.4496
-0.3478
-0.8985
0.9171
0.0797
-0.6595
-1.5183
-1.4544
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
035F878400000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
88.4446
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
40.725
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10411042 1 18338519608255615687
10616163 171 17906455776829085191
10967382 1 18338802333157051477
11578080 2 17241594040834642868
116883 192 18340769239147174695
12553582 1 18338528438523597567
12839892 36 18195793288386741304
13140716 1 18052533558637564600
138480 1 18410858750173350388
14178342 30 18053376892788071089
14223421 5 18337675329243199277
14790565 3 17331420674775524292
14863182 85 18047766071776887133
15042514 8 17689160010763958352
16752209 62 17901665960406867021
16945 1 17905328424975623493
19591789 44 16322038110485943513
19930381 70 18410575102434324503
20600515 1 17909824341381261744
20645477 70 18338234989626016919
20905425 154 18340778112634251284
21197605 99 15670998210558500338
21285901 2 17968923310612603525
21421861 104 18334295396118728369
23184049 29 18337673001434260780
2334 1 18410015420581607385
23559900 14 18413388756430323999
34934 24 18195525024613147733
59755656 215 18337957891311080700
7364860 26 18340491165827072132
9709674 26 18411142445917386311
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
480.53
7.21
5.07
1.04
6.6
2.53
-0.09
-4.89
0.64
-3
0.38
-0.85
-0.58
-0.16
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1078.468
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
258
Conformer
RMSD
7
2012.01.18
0.6
Diverse Conformer
ID List
6
2012.01.18
1
4
5
3
2
6
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
30
1 -0.19
10 0.23
11 0.31
12 -0.15
13 0.05
14 0.16
15 -0.15
16 0.08
17 0.08
18 0.26
19 0.19
2 -0.36
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.28
25 0.28
26 0.15
27 0.15
28 0.15
3 -0.36
32 0.15
33 0.15
34 0.15
35 0.15
4 0.31
5 -0.71
6 -0.62
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
2012.05.21
8
1 2 acceptor
1 3 acceptor
1 5 acceptor
1 6 acceptor
5 4 5 7 9 10 rings
6 13 19 20 21 22 23 rings
6 6 7 8 9 11 14 rings
6 8 11 12 15 16 17 rings
25
0
0
0
0
0
0
0
1
1