247732
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1
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1
1
1
1
1
1
1
3
4
9
5
22
2
1
4
3
13
7
16
2
1
5
3
10
6
23
2
1
6
5
8
14
24
1
1
7
4
15
12
25
2
1
8
6
17
11
21
2
1
20
1
18
15
47
2
1
2
5
10
1
2
3
4
5
6
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8
9
10
11
12
13
14
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51
-5.067
4.6943
-0.3646
-1.7759
0.5105
1.8404
-2.4818
2.622
0.4074
-0.217
1.8125
-1.5992
-2.7006
2.8683
-2.9613
-1.6394
3.9046
-3.1397
4.1077
-3.8303
3.0089
-0.5357
0.7141
1.5902
-3.3812
0.4997
-0.1555
0.3727
-0.3048
1.7175
2.3288
-2.1011
-1.4823
-2.2252
-3.6042
2.5531
3.0735
-2.1091
-3.5372
-1.2671
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-3.8285
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4.1204
5.0306
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2.1413
3.6418
3.5879
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0.0866
1.1609
0.4345
0.375
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-0.9736
0.566
1.7649
-2.1192
1.785
-2.1966
1.5509
-1.8159
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0.4778
0.2985
1.4972
-1.1888
0.1777
0.6455
0.3926
-0.8399
-0.6019
-1.0693
1.9717
2.6006
-2.9786
-2.22
1.8127
2.7116
-3.1127
-2.3017
2.5175
1.5421
-2.7151
-2.1028
-1.0622
-1.9401
1.4609
0.3431
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2.3305
1.6431
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0.1341
0.6662
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1.5572
0.8478
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1.6248
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1.5327
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1.0675
1.4102
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0.4459
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0.4116
1.8321
0.5803
1.0067
-0.7495
0.8257
-1.7152
-1.1787
2.6573
2.8376
2.7726
-1.2653
-1.7401
-1.9443
-0.3992
-2.4787
2.2894
1.9375
1.8168
-0.9682
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0003C7B400000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
67.3101
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
35.651
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10366900 7 17846500361486420928
10498660 4 18334300894040610444
11796584 16 15554157130221226221
11961588 58 17603579768245401357
12236239 1 17846504708088302305
12553582 1 18340783567480035432
12592029 89 18114174203836709955
13140716 1 18339929195084029346
13224815 77 18131349730476210570
13571099 22 18413389826109269838
13583140 156 16588029030115220248
14289901 80 14201405996899031568
15163728 17 15720786893503235663
15238133 3 14634863115964077742
15375358 24 18409163338051574464
15788980 27 17312822689099141504
16752209 62 18262231106305958816
16945 1 18268148828083611834
17349148 13 18341597205789177658
1813 80 14261340393214808969
18186145 218 18411412878443300239
18219364 16 18261406537019965051
18981168 100 15069193435865546044
192875 21 18270390607886334042
19862831 5 18412260618829890854
19868273 293 18040431109432558483
200 152 17561080310926700495
20645477 70 18339083688117609102
20871999 31 18410578383198189789
21069387 34 17989208126895967508
221357 26 18412536596839332717
2334 1 18412549816405823586
23402539 116 18270964531955781366
23419403 2 14399808691001931715
23493267 7 17168156593720286720
23557571 272 17532099473709947035
23559900 14 18271239525837775160
25 1 18261386690292549119
2748010 2 18339932596719180858
2838139 119 16227703604127391535
296302 2 17313385642809466404
312423 11 16271654476370533352
3286 77 17274533235922686690
3323516 105 18341320146286591645
4028521 119 18407758136015291279
4280585 95 17195744264180927790
74978 22 18334579074524125872
9709674 26 18340200916021114279
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
420.43
8.09
2.1
1.43
1.25
0.45
-0.51
-0.7
3.37
0.13
-0.03
-0.58
-0.23
0.26
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
896.412
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
232.3
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2010.05.05
1
2
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
7
1 -0.68
17 0.45
19 0.06
2 -0.57
20 0.28
51 0.4
8 0.06
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
7
1 1 acceptor
1 1 donor
1 2 acceptor
5 6 8 14 17 19 rings
6 3 4 5 7 10 12 rings
6 3 5 6 8 9 11 rings
6 4 7 13 15 18 20 rings
21
7
7
0
0
0
0
0
1
2