9871754
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10
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-3.2048
-5.2328
-3.8166
-3.965
-4.3889
-5.7907
0.8384
5.8761
3.5743
0.3548
6.1641
2.4329
2.4717
3.7859
-0.9329
1.134
1.2497
4.9241
-2.0642
4.841
3.4772
3.9611
0.774
-2.7098
-2.4548
0.8991
0.4586
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5.2187
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6.2794
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2.13
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2.6871
1.3772
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1.7414
1.2831
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1.79
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3.5009
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1.5656
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0.4222
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Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0096A18A00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
103.4699
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
35.563
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10076449 9 18057631818948021758
11513181 2 17557709053710410670
11578080 2 17024314016035846331
12422481 6 18200051640648465738
12788726 201 16342885165124664576
13383661 66 17194580319321771367
13402501 40 18338532883883249787
13583140 156 17967808357864890714
14040221 97 18046634674829156108
14068700 675 15625356005846886637
14294032 229 16515686590585320173
14747281 78 18048590422826527965
15324884 4 18189606302082001097
15484559 13 16038051853576270745
15781502 13 13756354558005816045
16067689 68 15194162605204087806
17349148 13 17274832307475491042
17492 54 18267846338544098119
20511986 3 14056992823918580085
20775438 99 16982600941190137359
21033648 144 18201999971247892142
21033648 29 18260261958200092685
21033650 10 16733557026187419648
22182313 1 18335140912049674600
22393880 68 18198321984504687941
2818148 4 18051149269276781503
4015057 19 18060134362619530888
4112364 45 13697257775724679189
460360 51 18260255353015606466
469060 322 17969498406649368415
508706 21 18262520277922268156
550186 7 16951394439130536045
563151 248 16486711190174443479
6086070 43 18339346514325552494
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
711.7
12.7
3.57
2.5
7.39
0.57
0.35
0.85
3.82
1.55
-0.28
-5.15
-0.08
3.05
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1570.853
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
386.1
Conformer
RMSD
7
2009.12.11
1
Diverse Conformer
ID List
6
2012.02.08
1
23
24
16
19
14
25
22
26
12
18
20
13
5
9
2
6
10
11
27
28
17
7
15
21
4
29
3
8
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
48
1 -0.34
10 -0.66
11 -0.62
12 0.12
13 -0.06
14 0.03
15 0.44
16 0.62
17 0.03
18 0.4
19 -0.14
2 -0.34
20 0.54
21 0.3
22 -0.15
23 0.3
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.14
29 -0.14
3 -0.34
30 -0.15
31 -0.15
32 -0.14
33 -0.15
34 -0.15
35 0.16
36 1.16
37 1.16
38 0.14
4 -0.34
44 0.15
45 0.15
46 0.15
5 -0.34
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
6 -0.34
7 -0.57
8 -0.57
9 -0.47
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
7
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
7
1 11 acceptor
1 7 acceptor
1 8 acceptor
6 11 14 18 22 31 35 rings
6 17 26 27 32 33 34 rings
6 19 24 25 28 29 30 rings
6 9 12 13 14 18 20 rings
38
0
0
0
0
0
0
0
1
1