9852211
1
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75
17
17
16
8
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75
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29
58
24
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32
13
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1
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1
1
2
5
10
1
2
3
4
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-5.9364
9.346
-0.7633
-2.7472
2.2396
-4.8582
4.7485
5.2563
-0.518
1.5157
4.8409
-5.4421
-6.4621
-5.955
-7.8364
-7.3303
-8.3391
-4.0909
-3.5097
-2.1665
-1.8656
0.158
-2.8468
3.8818
-3.2612
6.015
-3.3906
5.7459
2.4934
4.3708
7.2816
4.6655
-4.3451
-4.2158
6.7907
-4.7577
8.3022
8.0629
7.5994
4.9294
-1.5806
-6.0254
-5.3101
-6.1537
-6.5496
-6.0148
-5.2491
-8.5524
-7.7816
-7.2455
-7.6913
-8.5315
-9.2933
-4.1955
-3.3952
-4.1662
-3.4205
1.8189
-3.0738
3.8416
5.278
3.6398
-4.5328
6.6025
9.3006
8.6805
7.3179
7.1446
-0.7898
-1.8286
-1.2131
-6.3458
-5.801
-6.8395
4.913
-4.4762
3.2785
2.1146
-1.6106
-1.326
-2.8101
-3.7686
-2.7735
-0.4284
0.8628
-0.2408
2.9566
1.9872
3.5198
2.6355
4.1654
3.2017
2.2695
1.816
1.1556
-0.1532
0.6922
-1.1973
0.356
-1.896
0.461
-1.5134
1.5256
-0.1347
1.4378
0.2372
-1.4257
-2.5244
-2.907
2.4114
-3.2213
1.129
2.1998
-0.8919
-2.6923
-2.3279
-2.0938
3.8
1.6589
1.0885
2.7169
4.2631
1.8981
3.4403
5.0588
4.4994
2.3784
3.7171
1.4149
2.966
1.0975
2.6721
1.8272
-0.9772
2.1078
-1.3641
-1.4389
-3.4451
3.2462
0.9879
-0.9583
-1.8577
-0.733
-2.2555
-3.3791
-1.8944
-2.4736
-1.0267
-2.2386
-4.6121
-0.0882
-0.6437
-0.7777
-2.7834
-0.0715
2.1699
1.417
-0.5652
-0.3834
-0.4459
0.5611
0.2412
-0.3711
1.5735
-0.521
1.4205
0.8034
0.4304
-0.9075
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-0.1695
-1.5528
0.4053
0.8291
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0.9565
1.3764
0.9396
-1.4423
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-0.1962
0.6144
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1.8813
0.6093
-3.1791
2.5666
-0.4508
-1.3681
0.2529
2.3196
1.9628
-0.9011
-1.2645
0.7896
2.3998
1.5023
0.646
1.1104
0.9162
-1.4074
-1.5885
-0.5503
1.7215
-1.477
2.2709
1.7565
-2.3328
-1.4583
1.0251
2.0562
1.4578
2.8631
-2.4268
-3.3563
-4.1132
3.5405
2.6645
1.8499
0.9442
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0096553300000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
109.254
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
66.126
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10462385 53 15502370140969013673
11007060 377 18041550348894794581
13540713 5 18115601490183886237
14118638 360 18410006676328873382
14294032 229 18059012908209892886
14394314 77 18335421292374915732
15064986 266 18260835921204054578
15131766 46 15432892061428957485
19301679 30 18337963389175784943
19315958 150 18336267838390468553
4073 2 18333450950146152850
44802255 64 17561083631495655479
4938544 92 18343025506170030841
5104073 3 18334010575731525330
6086070 43 17274527802535979817
6691757 9 18343588430712844777
6698420 124 18126859196720142665
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
827.64
28.44
5.64
1.89
32.09
0.94
0.27
-19.99
-8.69
-10.99
-0.93
-1.96
1.41
-3.73
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1761.753
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
468.3
Conformer
RMSD
7
2009.12.11
1.2
Diverse Conformer
ID List
6
2012.02.08
1
45
64
53
75
106
107
88
48
97
111
52
50
47
16
40
91
87
44
105
69
57
109
119
82
6
115
78
36
81
118
24
71
66
114
39
112
102
46
94
80
93
14
103
56
120
95
10
92
67
62
41
61
86
89
7
49
13
43
32
85
35
108
73
59
58
90
23
96
54
110
74
38
31
113
104
19
55
72
51
18
99
28
117
63
42
11
15
76
77
83
70
65
37
30
22
5
68
33
9
101
60
25
100
8
17
79
26
21
34
98
116
2
27
84
20
4
12
29
3
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
41
1 -0.18
10 -0.49
11 0.05
19 0.18
2 -0.18
20 -0.14
21 0.17
22 0.44
23 0.05
24 -0.24
25 0.08
26 -0.15
27 -0.15
29 0.71
3 -0.08
30 -0.15
31 -0.14
32 0.32
33 0.08
34 -0.15
35 -0.15
36 0.18
37 -0.15
38 0.18
39 0.14
4 -0.36
40 0.66
41 0.28
42 0.28
5 -0.57
58 0.37
59 0.15
6 -0.36
60 0.15
63 0.15
64 0.15
65 0.15
7 -0.65
75 0.5
8 -0.57
9 -0.57
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
12.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
13
1 10 donor
1 11 cation
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 7 8 40 anion
5 11 24 26 28 30 rings
5 3 9 20 21 22 rings
6 12 13 14 15 16 17 rings
6 23 25 27 33 34 36 rings
6 26 28 31 35 37 38 rings
42
0
0
0
0
0
0
0
1
3