5952534
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33
10
14
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16
31
51
31
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33
32
10
15
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11
13
11
12
18
34
19
31
35
36
15
20
21
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37
38
24
25
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27
41
28
42
23
43
46
29
44
30
45
29
30
32
28
47
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49
50
52
53
54
1
1
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1
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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
8
10
13
11
34
9
2
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
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54
-1.6908
2.6912
2.1295
1.7781
-3.7224
-3.2581
-1.0006
0.7767
3.1433
-0.5534
1.7297
3.5697
1.2472
-2.9124
-2.3524
2.5712
1.1462
4.0633
4.9164
-4.2688
-3.1814
5.4099
5.8365
0.8617
0.1063
-1.5027
-5.0671
-4.5325
-0.4626
-1.2181
1.7431
-2.8834
-5.1132
1.4718
2.0653
0.4571
3.2418
2.8475
3.7498
5.2652
-4.6931
-2.7742
6.1267
1.6614
0.3103
6.8854
-6.1197
-5.1688
-0.667
-2.0068
2.4448
-5.6455
-5.2608
-5.5054
1.2606
-1.1509
0.795
2.6527
-2.3261
-4.1028
2.2061
1.1386
0.9644
1.5741
1.3617
-0.271
0.4345
2.0326
2.4759
-2.4286
-2.6361
1.8456
-0.6255
2.2317
3.1417
1.491
0.2555
-3.1492
-2.3173
-3.0246
2.8934
3.3433
-3.3434
-2.5116
1.4384
-3.2269
-2.423
1.8658
-0.2656
-0.1742
-2.5333
-3.1954
2.8152
-1.5804
1.8824
3.4974
2.1776
-3.401
-1.9251
-0.0194
3.0575
3.8558
-3.7404
-2.2655
1.4211
-1.639
-2.2682
-3.3965
1.2519
-1.7185
3.6381
2.3738
-0.079
1.309
-1.0464
0.2095
-0.6715
0.0136
-0.7458
-1.1585
1.4894
0.3115
-0.8904
-1.0975
-0.6757
-0.1034
-1.0772
0.6156
-1.8192
-0.022
-0.5089
0.5899
-1.549
0.1088
-0.3208
-1.523
0.982
-1.1567
2.5055
0.5182
0.2467
-1.6754
1.2909
1.9389
-0.235
-1.83
0.2756
-1.4615
1.5519
-2.7614
0.4189
1.2812
-2.5418
-0.4479
-0.1053
-2.2393
1.973
-1.8629
4.3243
-0.2986
1.3195
-0.0615
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
005AD41600000002
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
98.1906
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
50.878
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10688039 33 18119821462491245751
1100329 8 18048599218508177366
11370993 70 18337957775120032436
12156800 1 18268123462112608042
12160290 23 18121747729891087565
12293681 4 17827086404612643706
12422481 6 18053419661882871203
12522641 33 18262231098940345269
12788726 201 18117560858484642448
13402501 40 18271250533253509199
1361 2 18189898609124351861
14028597 1 17387955711506763386
14040221 97 17913208943589501480
144659 39 17968372334516137512
14725015 67 18266177425294898067
15276724 80 18121789584505837444
15406563 190 17896047551243831017
15775530 1 17842819291004307136
15968369 26 18052226554438211993
17093844 170 18196094571288098170
17138139 8 17914584277488668557
20764821 26 18191579753955210699
21285901 2 18127148565197845166
23419403 2 17560519633269565424
238 59 18050570638360663613
244849 19 17703496792350851136
25223398 141 18337672022435197956
27425 322 17023485078309449732
3052486 1 18333732437585830702
4340502 62 18341335470477105732
437795 51 17988645147511115577
508706 21 18410577301130292263
550186 83 17825657018337547067
653340 110 18409449219116182814
6669772 16 18264770957113323590
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
648.65
10.23
5.62
2.06
1.6
4.35
-1.53
-5.65
2.63
-6.84
0.04
0.87
-0.93
2.71
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1406.246
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
356.3
Conformer
RMSD
7
2009.12.11
1
Diverse Conformer
ID List
6
2012.02.08
2
9
70
76
50
4
19
66
59
75
68
31
39
37
40
60
34
54
73
1
71
29
65
23
47
62
21
57
14
61
13
41
43
46
6
64
72
26
56
67
18
52
7
49
38
24
58
15
25
51
55
74
20
10
36
35
17
16
44
22
63
3
30
53
42
27
48
12
45
33
5
32
69
8
11
28
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
47
1 -0.08
10 0.33
11 -0.18
12 0.08
13 0.2
14 0.04
15 0.23
16 0.42
17 -0.14
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.09
27 -0.15
28 -0.15
29 -0.15
3 -0.65
30 -0.15
31 0.66
32 0.63
33 0.28
34 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.43
50 0.15
51 0.5
6 -0.57
7 -0.57
8 -0.09
9 0.03
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
9
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 acceptor
1 7 acceptor
3 3 4 31 anion
5 1 7 10 14 15 rings
6 14 15 20 21 27 28 rings
6 17 24 25 26 29 30 rings
6 9 12 18 19 22 23 rings
33
0
0
0
1
1
0
0
1
1