1973458
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19
19
24
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21
24
8
12
20
21
20
38
39
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23
8
9
25
26
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28
19
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30
11
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31
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34
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5
10
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42
-4.3853
3.9493
-4.3522
-4.6024
-1.3961
-0.6896
6.1034
4.7769
7.0393
-0.1511
-1.5799
2.5951
0.6824
0.3933
2.0603
1.7713
-2.3983
-2.1621
8.3459
-3.7608
-3.5352
-1.843
-1.346
-5.5149
6.577
5.915
4.3242
4.9459
6.5548
7.2537
0.2735
-0.2421
2.6705
2.1914
9.0016
8.1675
8.8729
-4.3487
-5.5902
-6.2295
-6.069
-4.9526
2.7062
-0.7597
0.0593
-2.2913
-3.7241
3.1801
0.2071
-0.2108
0.8224
-0.3539
-0.2123
-0.6257
-0.4431
-0.4011
-0.5796
-0.5375
-1.3403
1.0531
1.2777
-1.1529
1.1336
-2.661
2.2319
2.622
-0.6635
0.9209
0.6805
-0.9682
1.6821
0.0916
-0.414
-0.3329
-0.6744
-0.5737
1.7136
2.0355
0.4365
-3.1217
-2.1094
1.8045
3.5613
2.4712
-0.4404
0.6261
-0.3898
-0.3786
0.0331
-0.0015
0.2284
-0.3901
-0.808
0.1245
-0.0504
0.4604
-0.9903
1.4079
-0.8218
1.5766
-0.1295
-0.1428
-0.1781
-0.2972
-0.31
-0.0393
-0.0645
0.9752
0.6992
1.0403
-0.844
-1.1644
-1.2855
-1.5964
-1.9976
2.2878
-1.7147
2.5776
-0.9383
0.5915
0.2832
0.1419
-0.5105
0.8478
1.0505
1.9007
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
001E1CD200000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
73.4053
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
45.671
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10411042 1 17905890628222517967
10595046 47 18334572435153831650
10730089 173 18409449189768881740
10906281 52 18200604600434291284
11315181 36 17895474829785500470
12107183 9 17613708225143593202
12236239 1 17749103362086865931
12390115 104 18271530806034619817
12403259 415 17775276183892174698
12895837 130 18260839223812670892
13140716 1 18412262836014580857
13631057 29 17604713416179041403
13911987 19 18192132825405373813
14790565 3 18124319311601031889
17980427 23 18114187444946408388
19427546 20 18334290985667025295
20600515 1 18342184323703500013
20871999 31 18412819192443720023
21033648 29 17632279191052804136
21267235 1 18337392767972351371
21792961 116 17560807598305902334
2297311 6 18342178899016840734
23402539 116 18411974750180712391
23557571 272 18272091621320729420
23559900 14 18341607174782571138
335352 9 18410847786235024783
34797466 226 18059022791150849124
445580 37 18336274513681984244
5265222 85 18200593722121121710
6327066 14 18116706314781081349
7808743 9 18337950069785439145
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
471.96
15.23
3.2
1
33.2
0.23
-0.24
-8.9
1.65
-5.32
0.05
0.27
0
-0.87
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
985.498
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
269.5
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
1
12
9
18
17
8
15
3
5
2
6
7
13
14
4
16
10
11
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
25
1 -0.33
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.07
18 0.07
2 -0.36
20 0.41
21 0.41
22 0.48
23 0.48
24 0.23
3 -0.62
31 0.15
32 0.15
33 0.15
34 0.15
38 0.4
39 0.4
4 -0.9
5 -0.56
6 -0.56
8 0.28
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
9
1 19 hydrophobe
1 2 acceptor
1 24 hydrophobe
1 4 donor
1 5 acceptor
1 6 acceptor
3 3 4 20 cation
6 10 12 13 14 15 16 rings
6 3 11 17 18 20 21 rings
24
0
0
0
0
0
0
0
1
2