60184636
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-5.682
-3.9689
-3.6859
0.7606
4.0519
6.0154
3.4424
-1.8222
2.3715
1.6233
0.3536
2.4968
-0.4613
4.5093
1.2576
2.3862
3.3504
1.3893
-0.2558
1.1071
0.738
0.343
1.3733
5.8789
4.334
-2.6178
-2.4549
3.3528
1.6229
-0.333
0.1402
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1.4004
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0.0351
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0.8095
2.1517
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6.6675
6.0581
4.6419
3.2991
4.958
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3.464
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4.3143
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-0.0417
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
0396583C00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
125.9311
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
50.837
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11093857 51 18126835011347771279
12156800 1 17767650079106622376
13383661 66 17773343246740614279
13636023 20 18202282515450394167
13726171 33 18336831905557925505
15001296 14 18407758132174329365
15131766 46 14492475403375829340
15297060 5 18202567267782076601
16114785 44 14251735312684682001
17909252 39 18198073477390596236
19319366 153 17822560724610749435
20764821 26 16027310711952630693
21133410 90 16842214269836766043
22121540 332 16912253160926880392
25222932 49 17894910733476686227
3493558 16 15580079443669257455
463206 1 18123474049172512309
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
830.55
10.56
5.85
3.49
10.5
1.6
4.39
-5.54
-3.56
1.04
-3.25
-3.18
2.22
-0.55
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1797.646
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
458
Conformer
RMSD
7
2012.05.21
1
Diverse Conformer
ID List
6
2012.05.21
1
53
43
50
63
9
39
59
29
7
71
46
24
8
66
48
62
74
31
58
22
27
13
61
54
16
68
64
52
56
47
5
10
42
19
30
70
72
67
57
55
12
3
14
69
17
2
35
40
18
60
49
32
36
45
4
44
65
28
41
6
15
51
38
23
33
37
20
73
21
25
34
26
11
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
52
1 -0.34
11 0.28
12 0.3
13 0.27
14 0.3
16 -0.24
17 0.71
18 -0.05
19 0.42
2 -0.34
20 0.05
22 -0.14
23 -0.15
24 0.28
26 0.41
27 0.27
28 0.26
29 -0.15
3 -0.34
30 -0.15
31 -0.15
32 -0.15
33 -0.14
34 -0.15
35 -0.15
36 -0.15
37 -0.15
38 -0.15
39 -0.15
4 -0.56
40 -0.14
41 -0.15
42 -0.15
43 1.16
5 -0.57
6 -0.68
69 0.15
7 -0.66
70 0.15
71 0.15
72 0.15
73 0.15
74 0.15
75 0.15
76 0.15
77 0.4
78 0.15
79 0.15
8 -0.81
80 0.15
81 0.15
9 0.05
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
8.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
10
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 6 donor
1 8 cation
1 9 cation
5 9 16 18 21 23 rings
6 20 22 29 31 34 36 rings
6 21 23 30 32 35 37 rings
6 33 38 39 40 41 42 rings
43
3
3
0
0
0
0
0
1
1