35596456
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13
5
12
14
40
16
2
1
2
5
10
1
2
3
4
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-1.0208
-3.096
1.5531
-1.2842
1.1351
-1.9498
-1.6014
-3.4657
-2.2595
-4.1208
-3.7686
-0.8709
-0.2181
-1.0115
1.9412
-2.468
3.3926
4.198
-3.3776
3.9494
5.5602
5.3116
6.1171
-4.6459
-4.4209
6.4214
-1.5804
-0.5143
-1.9352
-3.9086
-3.7025
-1.8227
-2.0502
-5.2088
-3.8014
-4.2225
-4.1972
-1.159
1.5316
-0.5673
3.7695
-3.162
3.3675
7.1769
5.7471
-5.6041
-5.0627
6.4023
6.0775
7.459
0.3603
1.8224
-0.7113
-0.9274
1.1765
-2.0412
-3.3622
-1.8226
-3.4926
-1.9555
-3.2822
0.1938
1.2345
2.1739
0.2018
2.2737
0.316
-0.8229
2.8071
1.5622
-0.7157
1.6693
0.5305
2.6747
2.0702
-1.9332
-2.0929
-3.4602
-4.1957
-2.5701
-0.8423
-2.7681
-4.4871
-1.874
-1.1265
-4.1051
-3.3146
-0.9502
1.8796
2.9152
-1.7986
3.2387
2.4787
0.6275
2.6403
2.9811
1.7637
-2.4123
-2.6541
-1.6846
-2.0567
-0.7339
-1.0945
-0.1499
0.1977
-0.7883
-0.0942
-0.8375
1.2793
0.5373
1.2028
-0.848
0.0111
0.5555
-0.3699
0.3837
-0.0717
-0.079
1.2671
0.2161
0.2014
0.4968
0.4892
0.6531
-0.562
0.1947
-1.8202
0.0131
-0.7254
-1.5085
-1.264
1.9766
1.6901
0.4337
1.1805
0.6368
2.2108
0.8581
0.8141
1.2171
-0.2958
2.2346
0.1997
0.7096
0.7139
1.0468
-1.375
1.1786
-0.5549
-0.0531
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
021F28A800000002
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
56.5172
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
40.601
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1100329 8 17977384936697909635
11405975 8 18412259515803972160
12107183 9 18194396689850277874
12549972 3 17917130797857894080
12616971 3 17312822667867093252
12760667 363 18339076102746629655
12788726 201 18120393178593834799
13052359 8 18408609141346880481
13140716 1 18193843639448495559
14844126 61 18340764935590470387
14866123 147 18409450267610819403
15042514 8 18409452487892418897
15927050 60 18267582408303693015
17844677 252 18340771546009011580
19958102 18 18261662693022145278
21033648 144 18339627998156111228
21033648 29 17489004034551246810
21236236 1 18413105069740634765
22182313 1 17703250454411730036
22224240 67 18269562650673789545
23559900 14 18271801294928215568
244849 19 17630351678128375351
3759504 43 18338515244679463421
4015057 19 17845354639926322640
4058900 60 17979075990208796793
4073 2 18411134741421128290
4214541 1 18412259532699115044
4409770 3 18337667612009888215
469060 322 16660642972905261751
484985 159 18260543437910140267
497634 4 18114742741410617316
5104073 3 18411688895255154128
5171179 24 17630307861051479721
5486654 36 18334015003737260178
559249 180 18338230471310209650
59755656 520 18335980848591198085
79837 15 18198074585761690873
9981440 41 17632294506563335591
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
507.5
13.29
4.31
1.14
21.03
2.03
0.14
-0.08
-2.66
-6.96
-1.49
-0.94
0.18
0.45
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1081.262
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
279.1
Conformer
RMSD
7
2009.12.11
1
Diverse Conformer
ID List
6
2012.02.08
2
69
86
26
62
40
48
82
16
34
79
63
75
35
74
17
89
67
32
83
39
14
58
37
18
10
51
76
11
57
64
49
72
33
50
66
36
9
52
29
13
45
25
28
30
38
73
46
65
70
44
20
81
15
80
77
61
71
21
6
88
54
12
56
68
87
27
1
24
53
31
19
60
85
7
4
59
41
90
78
47
23
42
84
5
3
8
55
22
43
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
31
1 -0.57
12 0.62
13 0.12
14 -0.11
15 0.54
16 0.09
17 0.09
18 -0.15
19 -0.15
2 -0.28
20 -0.15
21 -0.14
22 -0.15
23 -0.15
24 -0.15
25 -0.01
26 0.14
3 -0.57
38 0.37
39 0.37
4 -0.73
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
5 -0.54
6 0.3
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
8.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
5 2 16 19 24 25 rings
6 17 18 20 21 22 23 rings
6 6 7 8 9 10 11 rings
26
0
0
0
1
1
0
0
1
4