10895017
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31
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32
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11
9
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33
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34
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36
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3
11
18
39
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5
10
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-1.0113
-0.6057
-4.9394
-3.5892
5.3627
5.426
-1.6868
-0.7848
-1.3282
-0.4793
-2.7386
0.4369
-1.7229
0.5088
-0.1998
-2.5388
-3.682
-3.1033
1.7897
0.3715
1.8153
-3.434
-1.3963
2.9835
3.0467
-2.674
0.4882
4.2042
4.2359
5.2449
-1.419
0.0623
0.5411
-1.8536
0.4591
0.513
-2.1239
-3.5281
-3.8952
-3.7487
-3.1101
0.6445
0.9775
-2.8648
-4.4184
-0.8003
-0.8142
2.8948
3.0805
-5.4612
-4.037
-3.2215
-3.3396
-2.428
0.727
0.179
1.3716
6.1428
4.7666
4.7481
6.2614
-3.153
2.4218
-0.3986
0.7287
1.0036
-1.6331
0.4681
-1.0346
0.0242
-0.1098
0.4827
0.9179
-2.2172
-1.8111
1.0881
1.2266
-0.7649
-1.8749
0.2574
-3.0566
-1.0821
1.4319
1.2304
0.9532
-1.7061
1.6151
3.3309
0.3167
-1.0082
2.3531
-0.3844
-0.6639
1.8314
-2.6952
-2.1147
0.8408
2.2272
1.3897
-1.22
-2.7621
-1.6111
-3.9705
-3.0003
2.3415
1.7491
0.6137
2.1349
1.983
-2.7368
0.0423
1.3211
2.4126
0.7549
1.9933
3.5783
4.2606
2.9545
-1.0053
2.4139
2.9827
2.7432
0.7447
-1.3508
0.1224
-2.8467
0.2878
-0.5795
1.6285
-0.2022
-1.182
1.0167
-0.6401
0.2821
-0.0584
-0.5668
-1.1281
0.7095
-0.4455
0.4385
0.0936
0.3368
-0.3434
-1.6424
2.8385
0.3019
-0.5702
3.565
-1.2686
0.0806
-0.3552
0.7332
-2.1951
1.795
0.8699
-1.0422
-1.6218
-1.9281
0.5409
1.1512
-1.4214
0.3934
1.5016
-0.2014
1.2475
-1.8389
-1.2828
3.5223
2.6285
0.6297
-0.9146
-0.5684
-3.4743
3.0531
3.6962
4.5635
-0.2319
-1.7558
-1.7941
-0.3824
1.7168
-0.0127
0.8505
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00A63EA900000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
140.1123
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
72.714
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10498660 4 18260822675150179086
10863032 1 18042111073475238719
10948715 1 17896025569051966719
11112241 14 16770683338085415088
11315181 36 18202846544342426658
12035758 1 18187930629001267409
12236239 1 17846779598637438085
12403259 415 18334573525426431686
12592029 89 18113613452437299091
12633257 1 18270409265830968418
12969540 114 18042384890055425092
13140716 1 18335701572648539314
13224815 77 18412263930850874286
14142880 1 18341618087914947985
14787075 74 18059852913259785875
14790565 3 18263924332669904157
15840311 113 17986973872915561681
16945 1 17902220123126343167
17349148 13 18202279178513785066
17980427 23 17917163753126618393
200 152 17703782613528418830
20691752 17 18120681074694709710
21033648 144 18413106169832557052
21033648 29 18113333090189290892
21033650 10 16806167636071822756
22182313 1 18407759252728056278
23419403 2 17914034650460280659
23559900 14 18411975837704509662
2748010 2 18408604772711454750
3380486 145 18187937217186193660
350125 39 18263364866377226741
4340502 62 18054817030299200809
469060 322 17822869683141436763
5104073 3 18411419518943100378
9981440 41 17751632156972969834
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
577.19
8.57
3.1
2.08
9.66
0.45
-1.14
-1.1
0.37
0.64
-0.11
-2.87
-1.79
0.27
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1288.613
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
304.6
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2010.07.16
1
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
30
1 -0.56
10 0.27
12 0.14
13 0.28
14 0.14
15 0.28
16 0.27
17 0.28
19 -0.14
2 -0.56
20 0.28
21 -0.14
22 0.28
23 0.27
24 -0.15
25 -0.15
27 0.28
28 0.08
29 0.08
3 -0.68
30 0.28
4 -0.68
48 0.15
49 0.15
5 -0.36
50 0.4
51 0.4
58 0.45
6 -0.53
7 -0.81
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
5.4
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
14
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 donor
1 7 cation
5 1 8 13 14 20 rings
6 19 21 24 25 28 29 rings
6 8 9 11 13 17 18 rings
8 7 8 9 10 11 12 15 16 rings
8 8 9 10 12 14 15 19 21 rings
30
9
8
1
0
0
0
0
1
9