69113423
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36
37
38
8
8
8
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
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18
12
35
16
17
17
5
6
10
19
7
22
23
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20
21
9
24
27
9
25
26
28
29
11
30
31
12
13
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15
32
16
33
16
34
18
36
37
38
1
1
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2
1
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1
1
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1
1
1
1
1
1
1
1
2
1
1
2
1
2
1
1
1
1
1
1
1
2
5
10
1
2
3
4
5
6
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10
11
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0.0346
-3.8545
-3.3296
2.5137
3.9006
2.6332
4.784
3.5187
4.8933
1.6682
0.1988
-0.5497
-0.415
-1.9119
-1.777
-2.5255
-4.1493
-5.6327
2.0314
3.0487
1.6519
3.8019
4.3931
5.7833
3.0303
3.6322
4.369
5.4764
5.4388
1.8622
1.9535
0.1506
-2.5018
-2.2495
-0.6371
-6.1176
-5.8507
-6.0141
-2.3694
-0.1144
1.6974
-0.2371
-0.8224
1.0949
0.1741
2.0882
1.4999
-1.2312
-0.9426
-1.526
-0.0811
-1.2476
0.1976
-0.3858
0.9953
1.2103
-0.0395
0.9269
1.5605
-1.7344
-1.1101
-0.253
2.3766
3.0019
0.3514
2.2117
1.3456
-2.257
-1.2304
0.3724
-1.6991
0.8673
-2.6739
0.3267
2.0684
1.4172
-1.2694
0.3132
-1.0728
-0.0067
-0.3053
0.7461
-1.0525
-0.003
-0.3057
0.7871
0.6495
-0.3729
1.5588
-0.4861
1.4454
0.423
-0.4959
-0.5528
-0.9747
1.7478
0.8783
-0.9061
0.6324
-1.193
-0.942
0.5913
-2.0524
-0.9008
0.6334
0.4475
1.8476
2.3683
-1.2801
2.1589
-1.9034
-0.975
-1.1948
0.4501
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
041E964F00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
38.8181
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
20.297
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10014705 185 18340488988494749128
10498660 4 18413108389740103928
106641 1 13912622566694129437
11796584 16 12031782548877389957
12251169 10 13551191117096038146
12555020 224 17703240550533896678
12596602 18 14273748360053911749
12633257 1 15213301966953147788
12670546 177 17989199369837400863
12730499 353 18260275118264926027
12824470 246 11167677459665853844
12969540 114 18335688447507635709
13544653 18 8862942762299133289
13583140 156 18260558830629681474
14123255 52 18334856142975335994
14178342 30 15213311824018916683
1420 369 9943810001457442900
14252887 29 12251898170855532544
14420673 8 11605861409716775880
14911166 2 17489583455124142003
15209294 21 16370443332878687251
15238133 3 17385438830781154516
16752209 62 17203332165220948650
17834072 8 18342464725238254822
17959699 21 18409166619048061440
1813 80 13398630571379690099
18186145 218 18060137665032650018
192875 21 17417813920300459200
193927 3 11383833817756398709
19784866 140 16343981378228027655
19784866 240 11887959873179310200
19862831 5 17988926690906284802
200 152 15698008435353453754
20374829 77 13542466445084858889
20645476 183 18341889727206008807
20645477 56 18041001726430136827
20645477 70 17988938760112916622
20871999 31 17916577782053369759
212847 35 18113335293628579472
21475661 188 17530960285069315613
21637258 2 11887665144355582101
22079108 93 17312824892253788899
221357 26 18341611482034122788
22713019 99 15626219117662713047
23114952 82 17912645705371273479
231179 274 18335423465384663250
23227448 37 18264771128405236485
23379529 103 15120940864722726429
23402539 116 16988855947013392488
23402655 69 18343308084890169392
23557571 272 17895212003783714043
23559900 14 17274822515187173496
2748010 2 17272545469176420859
2838139 119 18187632583999011621
33382 64 11887952172651127917
4028521 119 18411703209658633488
463206 1 14836132030832260324
474 4 17458067074999668325
57724786 102 17313385699477874860
633830 44 17967248732691182578
76465 3 13614248040403341588
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
352.82
10.6
1.98
1.22
1.92
0.09
-0.2
6.78
3.32
-0.38
0.52
0.2
-0.11
0.49
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
732.284
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
198.6
Conformer
RMSD
7
2012.05.21
0.8
Diverse Conformer
ID List
6
2012.05.21
1
49
25
17
23
35
55
22
38
57
41
15
32
21
24
53
29
45
12
19
42
7
31
28
10
54
11
4
39
26
47
36
56
51
52
50
9
37
3
18
6
46
13
8
5
16
30
14
2
20
44
34
40
43
27
48
33
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
16
1 -0.53
10 0.14
11 -0.14
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 0.08
17 0.66
18 0.06
2 -0.23
3 -0.57
32 0.15
33 0.15
34 0.15
35 0.45
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
5.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
4
1 1 donor
1 3 acceptor
6 11 12 13 14 15 16 rings
6 4 5 6 7 8 9 rings
18
0
0
0
0
0
0
0
1
3