17540649
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53
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9
10
31
32
11
33
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38
13
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40
15
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41
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42
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43
25
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45
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51
30
52
53
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2
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2
1
1
17
15
42
19
1
25
1
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
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53
-0.8734
3.3595
1.8137
0.7833
1.7847
-3.2346
-1.3312
1.2614
1.0237
2.1681
0.9166
2.166
3.062
3.6434
2.8688
4.7281
1.731
3.1789
0.4618
5.0381
4.2636
-4.2448
-5.3373
-1.9175
0.0241
-4.1503
-6.3349
-5.4644
-5.148
-6.2402
1.7083
0.3104
0.1329
1.8905
3.2218
2.046
-0.1004
1.2251
2.5315
3.9843
5.3459
1.9735
2.5855
5.8837
4.5053
-3.5047
-3.3494
-7.1936
-6.3222
-4.5738
-5.6077
-5.081
-7.0185
-1.7777
0.1555
1.8515
-1.4134
3.3348
-1.1034
-1.1866
4.954
5.5482
3.7662
4.3151
2.1658
1.2554
-1.0414
-2.1777
-1.1049
-2.1374
-3.3772
-1.8223
-2.3045
-3.4405
-0.7253
0.0249
-1.3041
-1.4594
-1.1075
0.3928
0.4482
-0.7395
0.0105
5.6642
4.6062
6.1802
6.1504
4.0637
2.9595
3.9075
4.4979
0.9412
1.7848
-0.2307
-2.3933
-4.2724
-2.3544
-4.3745
-1.1402
-1.7342
0.9759
1.1128
0.9985
-0.4239
-1.047
0.2943
2.0628
0.7903
1.9036
-1.3418
0.1326
1.0191
-0.4193
-1.4981
-0.1155
-1.2079
0.7684
0.7656
-0.0352
0.1712
0.4053
-0.7036
1.3141
-0.2355
0.9889
-1.3444
-1.1104
0.1277
0.5632
0.7324
-0.3834
-1.2104
-0.3395
1.9905
-2.1131
-1.6777
-2.199
-1.9196
-0.0679
0.1825
-1.175
-1.9352
0.7694
1.8019
-0.9412
-0.2946
-0.8898
2.344
-0.0645
-2.0242
-1.6091
1.9965
-1.5878
-0.0172
2.1419
2.3123
2.6368
-3.1526
-2.3801
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
010BA62900000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
91.401
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
45.721
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10763959 59 18408881815946469725
10815517 723 17912100360061797025
10937287 8 17689994961081215988
11059845 2 17189229026505673400
12166972 35 17846495911768706243
12788726 201 18044379327356237890
13590594 115 18267028258537301001
13726171 33 15141239854657423391
13944108 23 18333731346759876028
14028597 1 17604990313595950882
14289585 56 18127126381570442231
14556957 393 17976011711885006102
14681490 219 18339080389434629764
15081414 286 18409172133865190840
15082195 135 18196362839604702023
151778 21 18046631384456698841
15210252 30 18260558848532132700
15419008 47 17967818198262928005
16988056 13 18409162229602333508
21033648 29 17603300458312295067
21475661 188 18115858779750664593
21641784 216 18120964749358834174
21857420 4 18335704910460491252
21860390 5 18411979199930277006
23559900 14 18409448115594697203
24771293 8 18273206509321763858
3004659 81 17203603744546289702
376196 1 17901658598785520944
4066623 53 18263918852971232526
4340502 62 10809639107383813474
4353968 344 18196391238973137870
44317340 157 18270959163663639375
5081480 168 18412829057872809973
54728670 133 17468422211861774176
57724786 102 18336557109223406089
6086070 43 18187919603662697459
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
588.68
12.81
6.28
1.84
19.9
12.59
-0.07
-6.82
4.4
-9.17
1.15
1.48
-0.24
0.57
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1261.465
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
327.1
Conformer
RMSD
7
2009.12.11
1.2
Diverse Conformer
ID List
6
2012.02.08
1
62
91
66
33
83
46
82
81
100
10
98
94
28
89
42
93
74
86
4
2
84
50
80
11
14
64
75
68
55
99
87
47
56
61
65
97
16
54
63
18
67
48
40
96
85
3
69
95
45
51
70
92
21
44
26
17
38
57
15
12
53
41
30
19
24
37
90
72
29
88
35
27
78
8
9
76
79
22
60
20
58
43
71
59
34
77
39
23
52
7
36
25
6
49
73
31
13
32
5
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
38
1 -0.24
10 0.3
11 0.3
12 0.57
13 0.34
14 0.08
15 0.03
16 -0.15
17 -0.18
18 -0.15
19 0.12
2 -0.36
20 -0.15
21 -0.15
22 0.1
23 -0.14
24 0.64
25 0.77
26 -0.15
27 -0.15
28 0.14
29 -0.15
3 -0.57
30 -0.15
4 -0.57
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.4
47 0.15
48 0.15
5 -0.66
52 0.15
53 0.15
6 -0.55
7 -0.66
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
8.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
1 7 donor
5 1 7 19 24 25 rings
5 5 8 9 10 11 rings
6 14 15 16 18 20 21 rings
6 22 23 26 27 29 30 rings
30
0
0
0
1
1
0
0
1
3