443200
1
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61
62
63
15
15
15
8
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1
1
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1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
2
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7
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10
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8
18
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26
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24
44
25
45
28
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34
32
56
31
33
57
58
61
62
63
27
30
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31
37
37
59
60
25
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28
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43
32
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35
36
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34
47
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53
54
37
55
1
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2
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2
1
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1
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2
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1
1
1
1
1
1
1
1
1
1
24
5
25
26
38
1
1
25
6
27
24
39
2
1
26
4
24
28
40
1
1
27
4
21
25
41
1
1
29
8
33
32
35
2
1
32
11
29
34
47
1
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
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25
26
27
28
29
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31
32
33
34
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37
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42
43
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53
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59
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62
63
-3.6454
-2.2852
3.2051
-2.0957
-4.0279
-1.6149
-3.795
2.57
-0.6995
-2.42
1.7353
0.6092
4.3258
-3.0185
-4.9055
-2.9211
-2.8986
4.7473
2.5971
3.009
0.0533
2.3158
4.0603
-3.1466
-1.7185
-3.0928
-1.3467
-2.6737
2.6822
0.5079
0.9796
1.6174
4.1158
0.1777
2.4805
1.7886
2.728
-3.501
-1.0879
-4.0453
-1.6347
-2.3205
-1.8601
-4.9243
-1.9715
-0.204
1.7892
4.3359
4.8543
0.0434
-0.1024
2.4853
3.2675
1.5386
2.1499
1.0498
5.2464
-2.9579
4.737
4.4112
-2.5848
5.3871
2.8039
-2.0489
-2.8359
-1.9781
2.6976
2.9601
2.9067
-0.4999
-0.9848
-3.0639
-2.6104
-2.8195
4.9315
-2.1342
-1.9823
-2.8579
-4.3079
-1.7524
-1.4947
-1.4461
-3.4412
3.1066
3.9232
2.8846
1.883
2.2564
1.7516
3.161
0.3649
-1.3492
2.1117
4.0361
-2.4287
-1.8605
-1.9759
-0.0671
1.9856
2.9792
0.9937
1.3597
2.0325
4.2005
0.413
-0.042
2.6894
2.303
1.4021
-3.3405
-2.7911
-1.1115
-1.6657
-1.1542
-0.2531
0.6626
0.4272
1.2184
-3.487
-2.4319
-2.8079
3.5408
2.1614
-5.0527
-2.0111
-1.9367
1.4804
-1.0071
1.6163
1.0677
-1.2099
-2.4798
1.0363
0.5171
-1.2015
0.5878
-2.5459
-1.0554
-2.4787
2.9705
1.3743
-1.2213
-1.8451
1.6728
3.0172
1.3461
0.2434
0.0503
1.1844
-0.8928
-1.2298
0.6232
-0.0677
1.0927
-0.8634
1.0951
-0.2939
-1.1768
-1.0978
-0.9216
-1.6797
1.4374
0.8552
-1.4205
-1.2547
1.0869
-0.2654
2.1284
0.4865
-0.9471
-3.1535
1.4908
-0.6025
-0.5722
-0.792
0.1188
-1.5873
-2.7581
-1.455
-1.4203
2.1076
-2.7201
-2.5749
3.4967
0.8098
1.8038
-0.6788
2.2076
3.841
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0006C34000000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
30.9636
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
111.802
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10032420 55 17895494586329171978
11513181 2 17129039436111905119
12156800 1 16536436487180630077
12553582 1 17980207383146526952
13122387 1 18052823550449604869
14725015 67 17329713115867835787
15274700 242 17902482095453895504
16120349 306 17623851635867429465
19319366 153 17243021142107023265
20764821 26 18342727529259088765
21792965 11 16879601951722087754
35225 105 18116992178823737291
469060 322 18272356556632201943
6287921 2 17985002623816436687
66674814 147 17694732503545801901
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
658.27
8.14
7.04
2.52
0.5
3.63
0.31
-4.71
1.82
-0.7
-1.36
0.64
-1.59
1.96
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1312.191
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
392
Conformer
RMSD
7
2009.12.11
1.6
Diverse Conformer
ID List
6
2012.02.08
1
137
134
7
74
60
77
41
21
62
131
120
114
79
2
28
124
9
33
135
53
116
118
6
58
16
42
17
129
110
48
117
94
15
78
75
67
25
126
106
107
66
36
109
81
95
88
125
99
31
43
73
57
130
105
26
96
115
49
70
90
11
111
98
44
51
103
14
87
22
56
86
122
61
50
84
69
72
37
104
68
97
108
4
34
30
46
47
101
40
113
5
128
83
54
27
52
19
80
112
29
119
85
55
65
45
127
13
89
38
138
10
64
18
35
121
91
39
82
93
24
102
8
136
76
123
71
20
133
32
63
23
12
100
59
3
92
132
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
48
1 1.51
10 -0.54
11 -0.68
12 -0.57
13 -0.68
14 -0.77
15 -0.7
16 -0.77
17 -0.7
18 -0.77
19 -0.77
2 1.51
20 -0.7
21 -0.47
22 -0.66
23 -0.85
24 0.28
25 0.28
26 0.28
27 0.58
28 0.28
29 0.28
3 1.51
30 -0.04
31 0.84
32 0.28
33 0.28
34 0.28
36 -0.14
37 0.49
4 -0.56
44 0.4
45 0.4
46 0.15
5 -0.68
55 0.15
56 0.4
57 0.4
58 0.5
59 0.4
6 -0.68
60 0.4
61 0.5
62 0.5
63 0.5
7 -0.55
8 -0.55
9 -0.55
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
14
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
22
1 11 acceptor
1 11 donor
1 12 acceptor
1 13 acceptor
1 13 donor
1 14 acceptor
1 15 acceptor
1 16 acceptor
1 17 acceptor
1 18 acceptor
1 19 acceptor
1 20 acceptor
1 22 donor
1 23 donor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
4 3 18 19 20 anion
5 4 24 25 26 27 rings
6 21 22 30 31 36 37 rings
37
6
6
0
0
0
0
0
1
3