54664514
1
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64
8
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1
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8
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50
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32
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33
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34
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31
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64
1
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2
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1
8
5
9
12
32
1
1
9
8
15
11
33
2
1
10
5
13
11
34
2
1
11
9
10
17
35
1
1
27
24
55
29
31
58
1
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
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64
-2.611
-2.451
1.576
1.543
-1.6451
0.6081
1.6355
-1.5791
-0.9792
-0.4081
-0.334
-0.5977
0.6923
-2.5712
-2.0643
-3.7848
1.0513
-4.3556
-4.8938
1.7324
1.5981
-6.1073
-5.5123
2.7684
2.7841
2.9767
3.8336
4.0197
4.167
5.4333
3.4749
-2.5438
-0.2682
-0.4694
-0.9425
-1.0963
-0.2869
-1.6399
-2.8692
-3.5409
-5.1244
-4.6095
-3.6338
-4.7498
1.8182
-6.7212
-6.7371
-5.1441
-6.2374
1.1075
3.6062
-3.2959
2.9876
3.1965
4.3511
3.7854
3.9827
4.9815
5.7184
5.515
6.1477
4.0444
3.4258
2.4432
-2.6518
0.8142
-2.9203
2.2166
-0.1966
0.8131
-2.8142
-0.4378
-1.8619
-0.7234
-2.0954
0.6043
0.2309
0.5301
-2.9031
0.9658
-2.6591
2.2581
-0.0856
0.5082
1.6791
0.6506
1.8038
1.9499
1.3799
-3.3186
2.8153
-2.2074
3.9456
-2.7278
4.4374
-0.3609
-1.8986
-0.8042
-2.8096
1.5813
0.3539
-3.9123
-2.8528
1.1757
-0.536
-0.9031
2.8678
2.8821
0.0793
1.0347
0.0037
1.4535
2.6034
-2.5708
1.5304
-3.3239
-3.8522
-4.0419
2.5365
-1.4854
-1.6617
4.5481
-3.4266
-3.2456
-1.8987
4.1635
5.5316
4.092
2.8667
-2.1304
1.0907
2.5444
-0.2195
0.9418
-1.2341
1.2154
1.311
-0.7689
-0.0782
1.771
-0.33
-0.9376
1.5862
-0.1746
0.0114
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-0.2941
-1.1298
1.4372
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0.5285
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-1.4208
0.9684
-1.4231
0.3377
-1.6412
-0.8907
1.7196
2.1448
-1.8597
-0.6513
1.8255
2.7924
1.5805
0.845
0.869
0.6774
-0.9678
-1.3134
0.0519
-2.1221
-0.0282
-1.4691
-2.6105
-1.816
-2.0669
-1.3794
3.0233
-2.3772
-0.6277
1.8816
-2.2138
-0.4729
0.73
-0.8483
-2.6021
-1.6384
-1.784
-0.8538
-0.9962
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
03421D4200000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
81.1438
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
55.827
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10165383 225 17623317243272878216
10290309 65 17909278215089279280
10764073 3 14208930869996487749
10930396 42 18193813987827955546
11115154 58 17487048960774388249
11578080 2 18265916794163077499
11763715 3 16056047818423598394
12788726 201 17615978703606901150
13149001 5 18336272219447319939
13540713 4 18263095446841362234
13590594 115 17837782127241601177
13911987 19 18196956399990866446
14068700 675 17773596014841135212
15163728 17 18337392763282089717
15775530 1 18336276724862693579
17980427 26 18045193021848172983
1813 80 17557689279622898527
18785283 64 18335971004684255152
20600515 1 14790759313718462291
20771845 165 18336267924780815172
21927370 108 17838074614741422498
22182313 1 18188507868496089907
22907989 373 17473242753825042340
23419403 2 18267045953512741499
23559900 14 18408608054097740684
3298306 158 18199470038195155980
44802255 64 17906463469617140436
5265222 85 17833560368612649524
552612 73 18191893256133685539
7808743 9 18044928211075921881
9981440 41 18126268968722198344
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
599.55
10.14
5.11
2.09
7.98
0.81
-0.84
4.69
5.48
-7.79
0
0.32
-0.6
4.09
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1275.391
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
332
Conformer
RMSD
7
2011.09.13
1
Diverse Conformer
ID List
6
2012.02.08
1
14
15
22
10
21
11
19
23
6
20
13
5
7
4
16
12
17
18
8
9
3
2
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
30
1 -0.68
10 0.44
11 0.06
12 0.3
13 -0.03
14 0.57
15 0.28
16 0.06
17 0.57
2 -0.57
20 -0.15
21 0.62
24 0.01
25 -0.15
26 0.3
27 -0.15
29 -0.29
3 -0.57
31 0.14
4 -0.57
45 0.15
5 -0.66
50 0.37
51 0.15
52 0.4
55 0.15
58 0.15
6 -0.47
7 -0.73
8 0.3
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
9.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 30 hydrophobe
1 31 hydrophobe
1 4 acceptor
1 7 donor
5 16 18 19 22 23 rings
6 6 13 20 21 24 25 rings
8 5 6 8 9 10 11 12 13 rings
31
4
4
0
1
1
0
0
1
2