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18
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43
6
9
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15
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12
13
10
44
45
11
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47
16
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19
48
49
18
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51
58
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55
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57
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53
54
61
62
63
18
23
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24
65
25
64
66
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71
27
73
26
72
29
30
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31
74
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81
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82
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85
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84
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87
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97
2
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20
8
65
24
73
27
2
1
21
9
64
25
72
26
2
1
26
25
29
30
80
32
2
1
27
24
28
31
81
33
2
1
32
30
83
35
84
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1
33
31
82
34
85
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1
36
34
41
38
87
42
2
1
37
35
40
39
86
43
2
1
2
5
10
1
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11.5234
-11.5238
-0.0006
11.1995
-11.1998
11.5558
-11.5564
-10.5124
10.5122
12.2766
-12.277
-10.2881
-12.4804
12.4802
10.2877
-10.6031
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9.7521
9.9642
-9.9643
-8.5698
8.5697
7.7401
-7.74
-8.2605
8.2608
6.5733
-6.5731
5.6015
-5.6011
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4.4666
-3.4254
3.426
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2.3483
3.6292
-3.6286
-1.1656
1.1662
12.1733
10.6357
-12.1739
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13.2583
12.4262
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-12.4267
12.2488
13.1429
13.0474
-12.2489
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-9.33
-10.074
-10.7642
9.3295
10.0737
10.7637
10.2117
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10.6012
9.8311
9.0054
-10.6011
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8.1055
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8.3955
7.5989
9.2233
6.2982
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4.2816
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2.295
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2.8084
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3.9466
3.9463
1.6367
1.637
3.6338
3.6333
3.1478
2.0596
2.0601
3.148
1.657
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4.6239
4.4991
4.6235
4.4988
3.1824
4.5643
3.1818
4.5638
1.2433
1.6524
2.8099
1.2429
1.6519
2.8094
3.5253
2.3427
3.9555
3.5253
2.3429
3.9557
0.2014
0.2014
0.5292
-0.3114
1.0786
0.5289
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1.0784
0.6148
0.6148
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3.1737
0.0001
0.9958
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0.1927
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0.0823
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1.1007
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Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
0396BE2800000002
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
108.4106
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
55.825
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10029044 110 18271520902378833043
11421887 21 18411420614666116730
13530399 1 18410569587126500306
13553643 46 18261945289175399198
15145344 44 18412821400573647831
20721686 146 18341893013494677622
21057603 238 14189277306594653623
6201320 82 18272093794738413031
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
867.31
78.57
7.76
2.42
0.02
3.64
0
-130.82
0
-0.01
0
0
-1.97
-7.56
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1764.828
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
502.1
Conformer
RMSD
7
2012.05.21
1.8
Diverse Conformer
ID List
6
2012.05.21
2
83
27
65
5
62
61
57
1
66
33
50
59
43
46
7
9
72
12
20
39
56
76
17
52
25
45
23
71
48
55
75
49
58
80
63
38
74
29
73
41
40
34
78
32
68
19
18
4
24
64
37
79
81
30
42
15
77
35
3
47
10
16
21
44
51
26
60
28
69
8
67
82
31
70
14
54
36
11
13
22
53
6
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
49
1 -0.57
10 0.06
11 0.06
16 -0.12
17 -0.12
18 0.49
19 0.49
2 -0.57
20 -0.15
21 -0.15
22 0.14
23 0.14
24 -0.15
25 -0.15
26 -0.14
27 -0.14
28 0.14
29 0.14
3 -0.56
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 -0.14
37 -0.14
38 -0.29
39 -0.29
4 0.14
40 0.14
41 0.14
42 0.42
43 0.42
5 0.14
64 0.15
65 0.15
72 0.15
73 0.15
8 -0.14
80 0.15
81 0.15
82 0.15
83 0.15
84 0.15
85 0.15
86 0.15
87 0.15
9 -0.14
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
13.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
11
1 1 acceptor
1 2 acceptor
1 28 hydrophobe
1 29 hydrophobe
1 3 acceptor
1 40 hydrophobe
1 41 hydrophobe
3 4 14 15 hydrophobe
3 5 12 13 hydrophobe
6 4 6 9 10 17 19 rings
6 5 7 8 11 16 18 rings
43
0
0
0
8
8
0
0
1
3