4472523
1
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51
8
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1
1
1
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1
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1
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31
10
12
10
13
27
31
13
39
17
18
19
9
11
13
17
10
14
32
15
12
18
19
16
33
34
35
36
20
21
22
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24
37
25
38
27
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28
41
26
42
26
43
30
29
29
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49
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51
1
1
1
1
1
1
2
1
3
3
3
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
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2
1
2
1
1
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2
1
1
1
2
1
2
1
1
1
1
2
1
1
1
1
1
1
1
1
1
8
9
11
13
17
3
1
9
8
10
14
32
3
1
10
1
2
9
15
3
1
12
1
11
16
33
3
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
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51
-0.2223
-1.4267
2.8773
-0.5008
0.4793
2.4163
3.1234
0.0489
-1.0265
-1.3219
1.3689
1.0344
-0.6335
-2.257
-2.5616
2.0674
0.2896
1.9571
2.3546
-2.7244
-3.5726
1.9876
3.1043
-3.8887
-4.7368
-4.8949
2.9512
4.0679
3.9914
-6.1399
1.788
-0.6227
0.9284
-1.9816
-3.0081
-2.7378
-1.949
-3.4911
-1.0826
1.1666
3.1759
-3.999
-5.5129
4.8776
4.7451
-6.9999
-6.3767
-6.02
1.8364
0.8238
1.8854
0.4543
-1.4574
3.9557
-3.5705
-4.3702
-0.4774
-2.9845
-2.2045
-1.2708
-0.4465
-1.3942
-0.1651
-2.5115
-2.0063
0.3716
0.9168
-3.4158
-0.8793
-2.2876
1.3629
0.154
1.9429
0.8925
2.1304
0.9216
1.9098
2.9515
1.9008
2.9302
2.7304
3.9163
-0.646
-0.5098
-2.6302
-1.2983
-2.6488
1.5497
-0.6016
-3.4751
1.9231
0.0981
2.8989
0.7423
1.8846
3.7129
2.158
3.0488
3.6201
3.0314
4.0069
4.7902
-0.4874
-1.2746
1.0626
-1.6284
1.8428
2.3661
-1.0683
0.4087
1.013
-0.2491
0.1158
-0.8091
-0.9087
1.5733
-0.2166
-0.7999
1.2109
1.3794
-0.5495
0.755
-1.157
0.1381
-1.7291
0.7862
-1.126
-0.1545
0.147
-1.7202
-0.7821
-0.1215
1.9833
1.8184
-1.8481
2.4298
1.9374
0.8285
1.4936
-1.9328
-2.468
0.846
-2.467
1.5467
-1.8655
-2.4438
-0.78
-0.4857
0.8995
-0.7474
2.6271
1.4715
2.6357
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00443ECB00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
105.2001
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
45.674
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10006869 2 18264485268832010315
10165383 225 17976295561181876424
10675989 125 18343015567300444609
10930396 42 18051670181014398602
1100329 8 18335986359351016146
11331351 85 17478593630272561871
12788726 201 17975966880547176115
13134695 92 17829321389755731583
13140716 1 18259987058923989139
13878862 14 17973141969415170301
13944108 23 18050576136099242365
13965767 371 18189035608022911860
14713325 29 17757294921641125342
14955137 171 18190736436752316130
17980427 23 18054190385537855906
18681886 176 18057876949189046799
20739085 24 17907846319667513051
21033648 29 18337394966837910089
21344244 78 17687731758508766027
22122407 14 17907880418231112961
22907989 373 17395864622840880428
23419403 2 17248419847684780106
23559900 14 18198336269855765271
238 59 18271815605131368505
23845131 108 18187369844091372803
283562 15 17831016089066137991
3178227 256 18117292358235179971
3380486 145 16539609046673727934
376196 1 18341891947687991068
3886686 26 18046315743742649586
394222 165 18336539439595964819
469060 322 17389671001233427185
474 4 18336825295528857825
495365 180 18186798041946616517
513532 50 17704065175596377796
5252454 2 18334010631239682805
5265222 85 17830481701737213668
57527452 28 15983694417187392470
5895379 119 17486781774737269585
633830 44 18335137541033006383
7808743 9 17899706940151474924
84936 182 18411982438230583977
9981440 41 18054774341812266896
9999458 23 18115879494468026471
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
600.43
8.43
5.42
1.82
10.29
0.88
0.46
-10.16
-2.3
-3.3
1.8
-1
0.27
0.12
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1329.444
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
313.5
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
1
19
21
8
18
22
13
9
12
15
14
5
6
23
10
20
16
11
7
2
17
4
3
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
38
1 -0.56
10 0.7
11 0.4
12 0.42
13 0.54
15 -0.14
16 -0.14
17 0.36
18 0.36
19 0.36
2 -0.43
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.14
27 0.08
28 -0.15
29 -0.15
3 -0.36
30 0.14
31 0.28
37 0.15
38 0.15
39 0.4
4 -0.85
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
5 -0.56
6 -0.56
7 -0.56
8 0.26
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
9
1 1 acceptor
1 3 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
6 15 20 21 24 25 26 rings
6 16 22 23 27 28 29 rings
8 1 2 8 9 10 11 12 13 rings
31
4
0
4
0
0
0
0
1
1