35206142
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16
35
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1
2
5
10
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3
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53
0.3503
2.3209
-5.819
-7.7828
2.6967
2.5494
-8.3321
4.1183
4.9539
1.9356
2.0362
0.5314
-0.4425
5.3985
5.2857
-1.8518
6.1749
6.062
-2.2631
-2.7737
1.663
6.5066
-4.518
-3.5962
-4.1068
1.475
0.9726
0.5967
0.0945
-0.0937
-6.5425
-7.5998
4.4067
4.312
-0.2307
5.1535
4.9507
6.522
6.3211
-1.5564
-2.4687
7.1114
-3.9109
-4.798
2.0101
1.1138
0.4506
-0.4428
-0.7775
-5.8945
-7.0308
-8.1598
-9.0776
0.3129
-2.846
-1.2562
0.1925
-0.5453
1.8013
1.2154
-0.5606
-0.8064
-1.7106
0.6217
-1.3745
-2.2824
0.269
-2.1105
-2.0119
0.0402
-2.3394
-2.0302
-1.739
2.8399
-1.264
-1.5034
-1.776
-1.4848
3.1891
3.5213
4.2197
4.552
4.901
-0.3852
0.3503
0.3893
-1.3441
-3.3311
1.2909
-2.9582
0.8776
-3.3548
-2.2419
-1.7278
-1.4422
-1.7917
-1.3044
2.6659
3.2586
4.4917
5.0828
5.7034
0.3813
-0.9754
1.3258
1.7764
-0.4532
-1.3256
0.646
1.7702
-1.0784
-0.7145
-0.2166
-1.3847
-0.1618
-1.0812
-0.7713
-0.7323
-0.6533
0.6075
0.2051
-0.3126
1.7436
1.3413
1.0201
-1.3234
-0.377
2.1103
0.3314
1.3422
-1.0013
0.9604
-1.3792
1.2954
-1.0443
0.293
-0.2223
0.5667
-1.851
-2.1278
-0.8496
0.3324
-0.386
2.3418
1.6265
1.8188
-2.3671
2.9946
2.382
-1.8194
1.7487
-2.4245
2.3366
-1.8247
0.5538
-0.6673
-1.0056
-1.2107
0.1822
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
021933FE00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
93.5264
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
40.605
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10006869 2 18341893026674179204
10074138 170 17902765520028519512
10162869 55 18201714094737351087
10439779 11 18128252500536421009
11399510 152 17682975645111885203
11456790 92 18187653488121247369
11646440 116 18411133606552697516
12788726 201 18334860507437633630
13008946 113 18117277171680091220
13150687 139 10303815432515274600
13782708 43 17531531000545641339
14028597 1 17822850866710222306
14466204 15 18410011018145040551
15131766 46 15839833418777869138
15448158 71 17622737826494510609
17868525 174 18265053702872852432
17980427 23 17631441431701315286
19301679 30 18191866730669873202
20511986 3 17417805145561642919
21033648 29 17702929431566587802
21223535 225 18341040819332002389
24771293 8 18059281184667446622
2838139 119 18412263944331901479
345986 75 17896860120311514002
3552219 110 17967813839372145780
5104073 3 18191592054404469371
54728670 133 18196351651473436716
57359948 33 12103029794387776771
58260988 647 15213573443778691770
6371009 1 18273502269359811257
79837 15 17834386831678098520
9777508 108 17908988704159536372
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
629.84
17.97
5.38
1.64
25.82
9.39
-0.37
-9.17
-9.49
-1.99
0.18
-1.05
-0.17
-0.66
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1360.139
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
346.4
Conformer
RMSD
7
2009.12.11
1
Diverse Conformer
ID List
6
2012.02.08
1
22
13
29
10
20
27
31
23
24
19
3
18
16
26
7
17
30
21
12
11
28
25
14
4
6
8
15
9
5
2
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
49
1 -0.24
10 0.62
11 0.65
12 0.12
13 -0.18
14 -0.15
15 -0.15
16 0.03
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 0.18
22 -0.15
23 0.08
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.36
30 -0.15
31 0.34
32 0.57
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.42
52 0.37
53 0.37
6 -0.63
7 -0.8
8 0.44
9 -0.14
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
2012.02.08
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 7 donor
5 1 5 10 11 12 rings
6 16 19 20 23 24 25 rings
6 21 26 27 28 29 30 rings
6 9 14 15 17 18 22 rings
32
0
0
0
1
1
0
0
1
2