14257
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
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
1
1
1
1
1
1
2
2
2
3
3
3
4
4
4
5
5
5
6
6
6
7
7
7
8
8
8
9
9
9
10
10
10
11
11
11
2
3
12
13
4
14
15
5
16
17
6
18
19
7
20
21
8
22
23
9
24
25
10
26
27
11
28
29
30
31
32
33
34
35
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
-0.0054
-1.2697
1.2902
-2.5308
2.5534
-3.8296
3.816
-5.0886
5.0785
-6.3483
6.3342
-0.006
-0.0233
-1.2663
-1.2756
1.2849
1.3142
-2.5155
-2.5227
2.5592
2.5435
-3.8248
-3.8579
3.8367
3.7945
-5.1052
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5.1186
5.0539
-7.2373
-6.3753
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6.406
6.3403
7.2248
-0.4319
0.4318
0.3843
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0.3744
0.3842
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0.363
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1.0933
1.0712
1.0381
1.0393
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1.0896
0.9655
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1.0172
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1.0726
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0.981
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0.0039
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0.0614
0.0019
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0.8816
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0.8624
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0.8427
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0.9042
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0.7985
0.8038
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0.8818
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0.9933
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0.8598
0.0775
0.8449
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-0.7782
0.994
0.0902
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
000037B100000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
-5.9386
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
10.149
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
12091667 2 18408604764996719435
12815109 37 18410856563934756865
13533116 47 18338793417201039162
14123238 8 18410856559639809070
1420 363 18040439888440715491
14251718 22 18410573993746666995
14251764 46 18410572889934810154
17834072 33 18271525385374493852
17834076 25 18410573989446424930
20645477 70 18130229238192280478
20719005 15 18410575084663078918
20767249 213 18411138047506689868
21130983 4 18411421730529464672
23402539 116 18343578556155159375
23521765 1 18341894090834051077
366044 4 18334576849763202402
42788 4 18410575088958065701
4463277 17 18411418410092502905
8209 1 18410855460128174821
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
226.37
16.76
0.8
0.62
0.23
0.01
0
-1.02
0.39
-0.01
0
0
0
0.04
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
394.927
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
150.3
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
1
72
26
107
11
99
73
14
60
91
41
2
101
61
51
40
7
21
106
62
20
19
84
103
79
35
5
12
36
63
37
31
34
98
30
102
104
71
18
97
39
100
68
47
24
83
67
15
10
3
69
105
9
45
6
48
29
92
23
54
13
50
22
27
94
75
55
74
76
8
38
78
46
80
56
49
82
33
25
57
4
65
43
64
52
95
88
16
53
87
86
32
28
96
93
66
17
77
44
89
59
42
85
58
70
81
90
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
0
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
2
1 10 hydrophobe
1 11 hydrophobe
11
0
0
0
0
0
0
0
1
1