53383606
1
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74
8
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2
1
1
1
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1
8
9
11
10
16
2
1
12
9
17
15
39
2
1
2
5
10
1
2
3
4
5
6
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74
4.0184
-0.1088
2.5896
-0.025
-3.1728
1.6341
-1.1939
3.6485
3.3213
2.9096
5.1117
1.8086
5.0524
3.674
1.0288
3.3394
1.1568
0.9126
0.0699
-0.0591
-1.0052
-1.9019
3.8153
-2.9442
-3.7644
-2.4993
4.6314
-4.8476
-3.4855
-5.6452
-4.6858
-4.1845
-5.1399
-4.0594
3.7362
3.7944
5.7796
5.5311
1.6847
5.1701
5.8212
3.3993
1.8499
0.9008
0.2453
1.5909
-0.4114
0.716
-0.5347
-1.638
-2.4176
-1.2616
2.7524
4.1336
-1.125
-2.4413
-3.6188
-3.0982
-4.2305
-2.4357
-2.8371
4.4991
5.6951
4.3363
-5.5289
-4.3896
-6.4144
-6.1417
-4.9969
-5.1734
-6.0497
-4.9156
-4.0064
-3.152
-0.0708
1.3006
-1.6371
3.6999
2.1439
-0.2232
1.7227
0.0259
1.5074
-0.6266
-0.2801
1.7594
-1.5887
-1.5466
0.9292
-0.6752
1.5905
-0.9907
-2.1113
2.4758
-1.5874
-2.6907
-0.6379
-2.2417
-3.3952
2.3076
0.1393
-2.8812
1.8568
-4.0249
1.1885
1.6536
1.0566
1.8516
2.0015
2.0012
-0.3799
0.5096
2.8043
-2.4662
-1.6086
-2.1727
1.8915
0.5419
-0.3084
-1.3799
-2.6668
-2.8193
-1.0795
-0.856
-3.1902
-3.4505
-0.5814
-1.6863
0.7114
-1.7059
-1.5277
-4.0843
-3.9614
3.4005
1.9937
-0.2681
0.1078
1.1939
-2.2129
-2.296
-3.6351
-4.6126
-4.6939
0.837
0.5832
1.4261
2.9181
1.3686
-1.9291
1.6589
-1.0117
-1.128
0.644
1.866
-1.4815
0.3882
0.3235
1.513
0.7463
0.3237
1.5429
2.1218
1.3474
-0.913
-1.0491
2.8833
2.2809
-1.218
1.3236
0.7521
-3.2273
-0.2768
-0.8575
-1.6855
-4.238
-1.8067
-0.647
-2.4128
-0.7164
1.4071
0.6176
2.8582
1.2142
-0.5336
-0.1163
1.3846
0.6428
0.899
2.3206
2.9568
-1.8444
-1.2338
3.4259
3.648
3.0946
1.7482
0.4752
1.8399
1.5821
0.2857
-3.4873
-3.2214
-1.547
-1.0912
0.2073
-1.3903
-0.0421
-1.6794
-2.6788
-5.2442
-3.9803
-4.2416
-1.2674
-2.6126
-3.0868
-1.634
-2.9877
-1.6144
0.958
3.3906
3.0976
3.2341
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
032E91B600000003
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
44.8508
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
55.918
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10928967 22 18334860459375101623
11479125 193 14636578517006529351
12596599 1 18342453734053285017
12655364 74 11750932227805522254
12788726 201 18043830705350678844
14295343 760 17775288322350968559
14840074 17 18041574546598543657
15021287 119 17023181557761390010
19319366 153 17168151121889831938
20764821 26 18187359947758618294
244849 19 16774078474951287527
3052486 1 18334856116947309687
508706 21 18130788984052684815
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
660.4
11.88
4.13
3.54
4.14
1.53
-1.86
5.23
-4.17
7.19
-1.51
-2.79
0.86
-3.56
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1362.372
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
378.5
Conformer
RMSD
7
2011.09.13
1.4
Diverse Conformer
ID List
6
2012.02.08
3
24
77
74
33
38
90
37
26
68
81
70
69
47
9
71
86
95
91
57
32
62
87
79
51
16
59
85
27
63
43
14
12
31
44
55
72
67
17
34
75
65
60
64
1
18
50
84
10
22
82
42
49
25
21
28
30
40
46
89
13
78
36
93
88
23
45
76
80
83
7
94
73
6
35
52
58
29
20
56
19
41
61
92
66
39
53
2
11
4
15
48
54
5
8
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
28
1 -0.43
10 -0.03
12 0.06
13 0.14
14 -0.29
15 0.57
16 0.66
17 0.06
18 0.3
2 -0.57
20 0.57
23 0.28
26 0.48
29 -0.04
3 -0.57
31 -0.15
32 -0.04
33 -0.15
34 0.18
4 -0.57
42 0.15
5 -0.28
55 0.37
6 -0.47
7 -0.73
70 0.15
71 0.15
8 0.2
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
16
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
11
1 2 acceptor
1 3 acceptor
1 30 hydrophobe
1 4 acceptor
1 5 acceptor
1 7 donor
3 19 21 22 hydrophobe
3 24 25 28 hydrophobe
5 5 29 31 32 33 rings
5 8 10 11 13 14 rings
6 6 8 9 10 12 15 rings
34
2
2
0
0
0
0
0
1
4