69161554
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23
8
26
11
17
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18
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11
12
16
23
9
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1
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5
10
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-1.353
-2.2877
-3.1992
0.9785
-1.8416
-3.342
5.7162
-1.6179
-0.3837
0.9179
-1.9152
-2.8122
2.1654
3.3717
2.1262
4.5389
-2.6116
-4.3151
3.2933
4.4998
-4.6126
-3.001
5.6848
-0.2393
-0.5583
-0.9992
3.3579
1.2129
-4.074
-5.1884
-3.4476
-1.7402
3.2636
5.4056
-4.8369
-2.1811
-3.8597
-3.256
-3.7417
-5.4628
5.0587
5.3947
6.7059
-0.5116
-1.2145
1.1211
-1.3499
-2.583
1.1738
-0.3901
-0.1714
0.5719
-0.2234
-1.4707
0.7791
0.403
-0.2955
1.688
0.2908
-2.3618
2.0128
2.274
1.5757
2.2887
-1.9077
-1.6994
1.4914
0.8387
0.2737
-1.2915
2.2705
2.9507
1.5521
-2.8992
-3.0235
3.2745
2.0378
1.357
-1.3523
-1.2295
-2.7617
2.7327
2.9684
-2.3785
-1.6748
-2.0926
-2.4435
0.9479
0.1365
-1.1023
-0.8487
-2.1594
0.294
-1.084
-0.5422
-0.6161
-0.3398
-1.1273
-0.0928
-0.1447
0.449
0.3449
1.7391
0.2241
0.9389
0.8866
1.6826
3.1299
-0.2725
-1.124
0.507
-2.8951
-0.5733
0.5095
-0.2884
-0.2509
1.2778
1.7963
1.3606
1.2694
2.2125
3.5972
3.087
3.7635
2.1759
1.7869
0.3162
-1.3285
-0.2322
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
041F525200000002
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
53.3726
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
35.546
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11370993 144 18410014334081059992
11405975 8 18410287026118799160
11552529 35 18189054372555257970
12633257 1 18336531730045161848
13135754 10 17531544173141195027
13583140 156 18337104670250593682
14289901 80 18194956577170003376
15238133 3 18269849635428811548
15295992 7 18343586243603664025
17844677 252 18269838769535780564
20645477 70 18130494298135743110
20775530 9 12109509340658785961
21065198 57 18270955851705758068
2306618 200 16845288401743500807
2838139 119 17774716447134180801
312423 11 17169281522959278190
474 4 18059010567320840765
484985 159 16660922283519409323
4921388 177 17385999598373893570
5104073 3 18336254735178316336
53917941 68 14117248209042014355
59755656 520 18335693906917386525
602551 16 17385442159158730618
633830 44 18337098043321797324
90127 26 18343022229062660536
9981440 41 18130496483746660187
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
432.24
11.17
2.71
2.04
10.76
0.38
-0.54
-2.25
-3.51
-2.04
-1.29
-3.03
0.72
1.63
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
886.327
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
247.9
Conformer
RMSD
7
2012.05.21
1
Diverse Conformer
ID List
6
2012.05.21
2
5
47
26
52
48
41
65
77
84
53
76
8
22
82
59
33
19
12
6
20
69
62
39
85
46
25
32
37
43
86
57
70
11
21
91
10
36
24
44
51
63
7
87
9
60
61
28
66
42
58
71
1
90
55
56
68
16
49
23
54
79
45
29
34
67
64
78
83
17
72
73
18
75
88
3
38
30
14
50
80
15
81
40
27
74
13
35
31
89
4
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
26
1 -0.68
10 0.42
11 0.66
12 0.66
13 0.09
14 -0.15
15 -0.15
16 0.08
17 0.28
18 0.28
19 -0.15
2 -0.43
20 -0.15
23 0.28
26 0.4
27 0.15
28 0.15
3 -0.43
33 0.15
34 0.15
4 -0.57
5 -0.57
6 -0.57
7 -0.36
8 0.4
9 0.06
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
10
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
7
1 1 acceptor
1 1 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
6 13 14 15 16 19 20 rings
23
0
0
0
0
0
0
0
1
2