51361442
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13
8
14
22
36
1
1
14
13
24
19
37
2
1
15
9
21
16
38
2
1
17
10
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41
1
1
25
11
34
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51
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26
12
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53
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10
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5.3035
4.9588
-2.7589
0.7052
-0.9696
2.406
2.8809
-1.6876
-2.1731
1.1717
1.2956
3.3382
-0.8223
-0.6568
-3.1431
-4.5125
-0.1408
-5.1075
-1.9956
-0.5377
-2.5571
0.4758
-1.1149
0.3132
2.565
3.5783
-6.4519
-5.2875
2.3359
-2.712
0.4191
-0.5744
2.9392
3.6366
4.8806
-1.2463
-0.2429
-3.1904
-4.4525
-5.1988
-0.1175
-4.4373
-1.5441
-2.6604
-1.8151
-1.5453
-2.2038
0.338
1.3354
0.0455
2.3686
1.2326
3.7514
0.9993
-6.336
-5.8797
-4.3241
-5.8017
-7.1796
-6.8698
0.0491
-0.8199
0.4965
1.4228
0.3872
-1.3456
-3.0072
-2.1092
-3.6314
3.3442
3.7344
3.5706
5.7232
5.084
-1.3354
0.3765
-1.3753
-1.9403
1.1034
2.6134
-1.1174
-1.7496
1.2087
2.1913
-1.7504
0.8702
-2.8302
-3.8996
0.1711
0.5122
2.5052
1.8139
-4.5501
3.9404
-1.0792
-2.1564
1.53
-4.9832
-1.054
1.8469
2.1072
1.759
2.2133
-5.2288
4.9247
4.185
-0.445
-2.0402
1.6628
-3.2687
-3.4693
0.0279
0.6057
-0.323
2.336
2.6505
-1.3906
-3.797
-5.2932
4.1242
1.6116
-5.8287
-4.5961
-5.3643
-0.3032
1.9119
2.7692
-1.9088
2.1894
0.8876
1.7133
2.656
1.3145
3.0526
5.9495
5.2345
4.7261
4.8939
3.9841
3.5883
-4.5174
-6.0188
-5.6981
-2.5038
-2.8609
1.2026
1.5197
2.5999
0.6206
1.6964
1.9133
1.9511
-1.5659
1.5949
-2.4433
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0.4177
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0.3265
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0.0938
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0.7373
0.7603
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0.7622
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0.4343
0.0139
0.5911
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0.4014
0.4061
1.2378
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1.7521
0.4651
1.3053
0.3262
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0.3119
1.3501
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0.7353
0.6978
-1.2942
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1.8481
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-1.9422
-1.7878
0.5573
0.4001
0.4742
-1.7941
1.6651
0.1556
-2.0758
-2.0884
0.7897
0.4695
-0.3535
1.3502
-0.3196
-2.3793
-0.2808
0.9386
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2010.09.21
030FB6A200000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
87.1472
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
71.057
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10439779 11 18268701878164160104
10675989 125 18047462332075258125
10940486 97 18118410780625878045
1100329 8 18411133640880858659
12156800 1 15541431592931187092
12422481 6 17822005367964178617
12677640 9 18270398425375555281
12788726 201 18267037063146917964
13140716 1 18408045095575607099
13402501 40 18409727322622940640
1361 2 18412258412029038431
13726171 33 17825980240128414644
14117953 113 18339361838309266557
14725015 67 18053108328409218622
14790565 3 18339925922503695601
15420108 30 18411692184894166763
15484559 13 18269263587726724927
16728300 4 17318992963550042378
19319366 153 17822010861285802042
20764821 26 18408318917094520308
20775438 99 18130779058024509583
21133410 38 17842282467500432473
22113638 7 18410011061105029245
23558518 356 17831861622377361541
3680242 22 18261673666805920392
38695281 34 18411700959522986307
4066623 53 17621009381652758895
463206 1 18410002265028071580
6004065 56 18341597249103224181
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
673.73
10.18
7.26
1.54
4.07
4.65
-0.23
-4.51
2.02
3.32
-1.03
-0.52
-0.08
0.34
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1331.42
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
401.6
Conformer
RMSD
7
2010.09.21
1
Diverse Conformer
ID List
6
2010.09.21
1
10
4
7
9
6
11
2
3
5
8
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
29
1 -0.23
10 -0.73
11 -0.73
12 -0.73
13 0.36
15 0.36
17 0.36
2 -0.23
21 0.57
22 0.57
23 0.57
25 0.36
26 0.36
29 0.57
3 -0.57
33 0.57
34 0.23
35 0.23
4 -0.57
43 0.37
47 0.37
5 -0.57
52 0.37
54 0.37
6 -0.57
7 -0.57
72 0.37
8 -0.73
9 -0.73
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
7.4
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
14
1 10 donor
1 11 donor
1 12 donor
1 24 hydrophobe
1 3 acceptor
1 30 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
1 9 donor
3 18 27 28 hydrophobe
3 20 31 32 hydrophobe
35
6
6
0
0
0
0
0
1
108