5353439
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77
8
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35
63
29
39
12
15
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44
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64
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43
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77
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2
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2
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2
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2
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1
1
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2
1
1
1
2
1
1
1
1
1
1
1
2
1
1
1
1
1
14
8
13
18
12
44
1
1
20
8
16
27
62
29
2
1
24
17
56
28
9
30
1
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
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77
0.9688
2.0452
0.5613
2.7857
-8.0892
6.7071
-2.0359
1.0808
-5.9348
4.6017
-2.2469
-1.448
2.1845
0.898
-3.354
3.0508
-3.1976
-0.2144
-1.9975
2.3539
2.4086
-1.1781
-4.4707
-3.9456
2.0864
4.4736
2.8648
-5.2113
4.2151
-6.0604
-7.2502
5.2883
0.1811
2.3558
-7.1913
6.3755
-5.7247
-8.4754
5.9559
5.1235
7.7264
-6.5797
8.3132
-0.213
-2.9516
-1.4821
3.4589
1.8472
-1.6698
0.3721
-1.7219
-1.0341
-5.1872
-5.0067
-4.1084
-3.4374
2.6992
1.0287
5.1593
4.7687
4.6325
2.2497
-5.5925
-4.7113
-8.9386
-8.2671
-9.2077
5.0117
5.9651
4.2328
8.3049
1.8555
2.2138
-6.259
-7.5905
9.3478
7.8075
-2.6919
-4.6994
-0.6383
-5.3916
-0.6291
3.367
-0.2255
0.2624
-0.0472
2.73
-1.6474
-1.292
-1.5185
-1.0594
-0.7632
-0.4773
0.1056
-1.7884
-2.7488
0.69
-2.9141
-2.3443
-0.7714
1.1833
-3.0944
-0.4321
1.912
1.108
2.2662
2.1608
1.6309
2.1191
-1.7713
-4.5053
0.1722
2.5412
3.5541
2.2259
2.9365
1.6127
2.6269
4.5453
1.7006
-2.8444
-3.1717
-3.5695
-3.1859
-3.6315
0.2451
0.8541
-1.5852
-3.2051
-1.5598
0.1829
-0.9521
2.1449
-2.4181
-2.875
-0.2685
-1.4002
0.2794
2.6979
-0.9508
3.7939
1.5268
3.1369
2.4518
0.5244
1.8756
2.0483
3.4879
-2.3303
-5.6234
5.5755
4.3878
1.8264
0.7989
-2.8939
4.3452
-3.7691
2.3125
1.1446
2.0873
0.0396
-0.2323
0.4238
1.3346
-1.6533
-0.5891
0.626
0.0873
-1.6651
0.6032
-0.6078
-0.0564
-2.6074
0.0487
1.0963
-3.8491
-2.6336
-0.1064
2.5753
1.0424
-0.1385
0.3698
0.1882
0.9055
1.2628
-0.8017
-3.5095
3.0399
0.9537
-0.1434
1.0496
1.8551
1.2259
-2.1853
-0.6012
0.7964
-1.3708
0.1974
-2.9461
-2.0917
0.926
0.4858
0.8571
-0.6381
-4.4242
-4.5114
-2.3814
-2.6491
-3.6507
-0.0699
3.1823
2.7608
0.2113
1.4644
1.8541
-0.5671
0.1196
1.358
2.56
2.4225
1.0741
-2.1882
-2.8316
-2.6504
-0.2789
-2.6809
4.6284
0.9163
0.4386
-1.6735
-1.6976
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0051AFDF00000002
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
115.3728
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
106.737
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10190108 129 18041284258180000236
10920273 25 18042424559007341492
10985338 8 17917144988039383968
1200032 147 18273224087826431290
12342043 65 16445026393156599235
13540713 5 18198600225555796599
13726171 33 17846217825425837513
13782708 43 16372130976133496291
14294032 229 17417530332706449455
15297060 5 17131839793411336197
15392192 104 17096389335598613993
15439362 3 17917721170945456606
19053607 189 17489024839309739345
19319366 153 18408036329631706624
20505436 4 18341612641685738270
21772528 278 18261393416169429374
21781055 127 16773528654702380042
21796203 349 17827054239893195658
24771750 20 17346328038160493919
27425 322 18337964501096704150
4408954 87 13840550722076936888
4516262 110 18334568062186184021
508180 173 17774445018243712088
563151 74 18187082862502378323
6058803 2 18197187352887595415
6691757 9 17681525338183763520
6698420 124 18188493596883864992
9896288 288 18267305528599266487
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
829.78
21.98
5.87
3.64
14.39
2.56
-0.88
-31.03
7.4
-3.97
4.77
-1.45
5.94
-6.1
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1801.568
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
456.7
Conformer
RMSD
7
2009.12.11
1.2
Diverse Conformer
ID List
6
2012.02.08
2
74
56
107
51
32
100
46
92
28
99
13
85
95
22
42
90
77
97
62
84
18
93
83
19
25
64
94
98
103
54
57
8
102
61
60
55
7
81
30
68
24
75
86
47
12
9
21
106
71
50
38
48
16
59
63
67
36
101
104
88
105
34
37
26
96
4
23
35
53
65
6
17
69
10
27
20
52
31
87
108
79
66
72
49
40
5
78
43
80
41
70
76
45
110
29
39
89
44
109
11
33
58
1
15
3
14
82
91
73
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
56
1 -0.65
10 -0.66
11 -0.18
12 -0.2
13 -0.14
14 0.1
15 -0.18
16 -0.14
17 -0.2
18 -0.11
19 0.18
2 -0.65
20 0.1
21 0.14
22 0.06
23 0.18
24 -0.11
25 0.06
26 0.14
27 -0.14
28 0.11
29 0.42
3 -0.57
31 -0.12
32 -0.12
33 0.66
34 0.66
35 0.62
36 0.01
37 -0.15
38 0.14
39 0.77
4 -0.57
40 0.14
41 -0.15
42 -0.3
43 -0.3
44 0.15
49 0.27
5 -0.57
50 0.4
56 0.15
6 -0.57
62 0.15
63 0.37
64 0.15
7 0.03
71 0.15
72 0.5
73 0.5
74 0.15
75 0.15
76 0.15
77 0.15
8 -0.6
9 -0.54
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
11.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
21
1 1 acceptor
1 10 acceptor
1 10 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 42 hydrophobe
1 43 hydrophobe
1 5 acceptor
1 6 acceptor
1 7 cation
1 7 donor
1 8 cation
1 8 donor
1 9 donor
3 1 3 33 anion
3 2 4 34 anion
5 10 29 32 36 39 rings
5 7 11 12 15 17 rings
5 8 13 14 16 20 rings
5 9 28 30 31 35 rings
43
0
0
0
3
3
0
0
1
70