56835587
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2
5
15
-1
3
1
10
5
14
11
40
2
1
2
5
10
1
2
3
4
5
6
7
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5.0146
4.5578
0.4756
1.0973
3.7738
0.0775
-0.4747
-1.8884
-7.0988
2.424
1.7683
4.0309
2.6985
1.6897
5.4782
0.4765
2.3445
1.126
1.0186
4.2206
6.0531
6.5248
-0.555
0.5483
-0.9727
-1.1838
-1.2979
-1.0765
-1.7101
-0.397
-2.0186
-2.7072
-1.3943
-2.5492
-3.8908
-4.8863
-6.0988
-8.4315
-6.7672
2.5383
4.7
4.4276
2.3011
0.8577
3.0652
0.3458
1.8321
6.8081
6.2175
7.4391
6.3981
5.3096
6.91
4.4894
3.4706
3.8214
-2.1776
-0.6823
-0.3253
-1.9588
-1.9231
-0.0698
-1.5357
-0.3028
-1.8374
0.4902
0.102
-2.6584
-2.4983
-1.0494
-1.2722
-3.3176
-6.4836
-5.8623
-6.7389
-7.5074
-9.1855
-8.4882
-8.7135
-5.7992
2.3728
3.8013
2.6443
-4.378
1.2666
-1.3745
-4.1741
-5.4444
2.8295
1.5817
0.2477
-0.1744
-0.7673
2.5032
1.9707
-0.0892
-2.093
1.729
-2.3384
1.515
3.2313
0.8525
0.8807
-3.7199
-5.5402
-3.3663
-4.1114
-6.2395
0.9117
1.7883
-6.1336
1.8501
2.7265
2.7577
1.8832
1.9119
1.9434
2.5152
4.23
2.0647
-0.3203
-0.6923
3.3399
2.9998
-2.8898
1.0298
1.1455
0.5837
-0.0662
1.1848
3.0191
4.0335
3.6226
1.3996
2.3069
0.5328
-3.1456
-2.4168
-6.1188
-5.4759
-3.516
-6.4036
-7.2235
-4.1932
0.205
1.7754
2.1276
-5.5609
-7.1094
-6.2901
3.4316
3.495
0.9154
2.2166
4.4507
4.8921
3.167
2.6295
1.4877
4.5027
0.1563
0.1815
-2.2936
2.2432
0.1877
1.3844
0.5249
-1.6179
-0.7108
0.7288
0.9122
0.4152
0.7291
-0.2467
-1.5462
1.2433
0.8686
-1.4228
1.1933
-2.2927
-2.1994
-1.535
1.5175
1.3606
0.6693
-0.4737
-1.8054
-0.6851
0.7361
2.565
-2.9011
1.0022
2.8314
2.0498
0.2022
-0.4697
-1.2924
-1.2296
-0.9805
1.7073
1.2711
-0.4577
-0.5971
0.2676
0.731
-1.1266
-2.0012
-2.5596
-1.0399
-1.0274
-3.2181
-2.2725
-1.6383
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-2.3053
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1.3362
1.1456
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-0.5324
-2.2631
-0.0825
3.1935
-3.0278
-3.5816
-2.7662
-3.3886
3.6484
2.2699
-1.3259
-2.3285
-2.054
-0.5168
-0.7741
-2.3183
-0.974
-0.5463
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
03633E0300000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
124.4542
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
55.901
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10010297 198 17554358842371206857
10673678 19 18187932729399147461
11062273 29 17685806547923749052
11069576 57 17839729384420391919
11093857 51 18127676142027547515
11115154 58 17623853826470483735
11991303 11 18338248166279830198
12788726 201 18267592497160636426
13782708 43 13614231547830203837
14068700 675 17763191632713248220
14114206 34 17757842504069966122
14556957 393 17469624244163103196
15198563 99 17761501682613187830
15264996 19 18339636862957476463
15484559 13 18337954476416233326
15705408 1 17404321606662574398
17899979 129 18189342268682668717
18365409 1 18266740358421378301
19319366 153 18128515108296332479
21304303 282 18189621725303987354
21857420 4 17041174309825279517
22121540 332 16951123955122738060
3103668 31 18122348140808032531
3534868 343 17839455597193288969
4066623 53 17475502258730993543
45270241 37 18191864532073703813
46194498 28 17897719861000148845
5080951 261 17844823666610652802
6058803 2 17481716247659498929
6677587 24 17606928790728212221
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
763.94
13.8
9.42
2.64
14.91
21.29
-0.23
-25.67
-11.37
7.79
-3.88
-0.18
0.14
-2.75
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1600.619
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
436.9
Conformer
RMSD
7
2012.02.08
1
Diverse Conformer
ID List
6
2012.02.08
1
33
82
115
5
98
101
19
28
104
70
94
61
59
95
34
108
81
60
48
43
109
106
16
22
87
26
50
99
90
85
119
11
46
116
110
54
117
121
66
15
23
49
14
27
88
24
122
103
17
4
91
53
57
102
84
113
42
45
37
64
83
77
2
13
92
71
107
67
74
51
21
75
112
62
120
96
38
9
114
97
32
8
100
78
58
65
7
29
10
25
89
118
35
55
56
93
80
111
68
76
39
52
105
47
44
86
20
18
73
41
36
79
40
63
72
69
6
30
31
12
3
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
40
1 0.37
10 0.41
11 -0.14
12 0.41
13 -0.14
15 0.19
16 0.31
17 -0.15
18 0.28
19 0.4
2 -0.5
24 0.54
25 0.3
26 0.3
27 0.27
28 0.27
29 -0.15
3 -0.68
30 -0.15
31 0.27
32 0.07
33 -0.15
34 -0.15
35 -0.07
36 -0.2
37 0.47
38 0.27
39 0.27
4 -0.57
45 0.15
5 -0.6
6 -0.62
65 0.15
66 0.15
67 0.4
7 -0.66
71 0.15
72 0.15
8 -0.81
9 -0.81
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.02.08
9.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
11
1 3 acceptor
1 3 donor
1 4 acceptor
1 6 acceptor
1 8 cation
1 9 cation
4 15 20 21 22 hydrophobe
5 5 10 11 12 13 rings
6 23 29 30 32 33 34 rings
6 6 11 13 16 17 19 rings
6 7 8 25 26 27 28 rings
39
2
1
1
0
0
0
0
1
1