7309208
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57
8
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1
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44
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29
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57
2
1
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2
1
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2
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2
1
1
1
1
1
2
1
1
15
5
14
19
25
45
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
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51
52
53
54
55
56
57
1.0271
-3.1114
0.8094
1.9446
-0.9674
4.9957
4.7035
3.8049
4.0129
3.4367
3.4578
3.9795
3.3196
0.8942
-0.4591
-0.9993
-2.5619
-2.3134
-1.0861
-0.2976
-1.9047
-0.7508
-1.4077
-3.5257
-2.3794
-3.0044
-3.0587
-4.2871
-4.2709
5.8728
5.2491
5.6499
4.0707
4.0304
2.9455
2.4379
4.1339
3.0087
3.4623
5.0089
3.3643
3.8421
1.7453
-1.8979
-0.5952
-2.089
-0.0517
-1.203
-3.619
-3.1923
-4.5248
-2.6908
-4.0884
-2.7708
-2.7194
-5.0844
-4.9686
-2.4105
-2.0207
0.3629
-2.147
-0.7713
0.6527
-0.4755
1.5949
-0.0093
2.2053
1.2116
-0.9869
-2.3062
-2.2131
-2.0372
1.6477
2.9953
4.0745
-3.1487
0.3558
1.782
2.7268
3.9402
3.1157
-3.1549
5.3835
-4.2404
-3.7411
-2.386
1.2199
0.2274
-0.9688
-1.2193
2.3926
1.0412
2.6513
3.016
1.5345
-0.5565
-1.1828
-2.9855
-2.8034
-1.9771
-0.6828
-4.1126
0.9695
2.6403
4.7706
2.177
3.8806
3.3711
6.125
5.266
5.7973
-5.267
-4.2989
-1.5846
2.4502
-0.5669
1.5027
0.3394
0.5208
-2.2801
-1.2872
-2.4108
-0.0296
-1.0584
0.0655
1.1077
0.7317
1.2443
0.622
0.7526
-0.5043
0.3438
0.1953
0.97
-0.3
1.6007
1.3962
-1.6388
-0.4127
0.1448
-0.9149
-1.4095
-1.1744
-1.943
-3.2578
-1.0356
-1.7862
-3.1273
-2.8104
-1.1288
-0.8155
0.9997
1.9745
1.4327
1.5909
-0.092
-0.6424
0.1274
0.3134
-0.9971
2.4282
2.0669
-2.196
-2.3476
-1.2708
0.8881
0.2434
-0.8415
-0.9279
-1.8789
-1.3688
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
006F879800000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
55.5359
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
40.599
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10556698 54 17688823853186939063
10675989 125 18045494476595928500
10940486 97 18050842226756039634
12293681 160 17971755729479545818
12788726 201 18336550516095035766
12977781 61 17631729366968604886
13583140 156 17026012713928910777
14068700 675 18192711361726098676
14114206 34 17541988528530004860
14251757 5 18412536596913120559
14363568 33 17831580143527624939
14790565 3 18198058072097604209
14932702 115 18271513248097901217
15210252 30 17754166801958348508
15297060 5 17626377931267508056
15420108 30 17903624195317209202
15475509 8 18058182785478930839
15664445 248 17764303242726112848
16988056 13 17834936939647150031
18681886 176 17833822773111191810
21285901 2 17911513517432018104
2132832 1 18189033409511067114
21857420 4 18050822688611856293
22907989 373 18044116737176426964
23558518 356 18334854961907393866
23929065 36 18197471048720269834
26353 1 17981894356031534462
3388396 114 17905350750933235732
340366 18 17977669702030921582
3534868 343 18264468676883365599
38695281 34 17906452117311396073
474 4 17757842121511876040
5081480 168 17689732173971187195
57307002 19 17261856163055030568
7164475 11 18411412921683610858
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
569.24
9.08
7.35
1.95
7.43
3.05
-0.34
-1.17
-6.09
-12.15
-0.25
1.37
0.18
-3.17
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1208.732
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
315.5
Conformer
RMSD
7
2009.12.11
1
Diverse Conformer
ID List
6
2012.02.08
1
17
93
45
79
35
67
34
78
95
51
74
88
89
38
76
58
90
91
41
62
36
54
68
31
26
92
64
98
73
65
96
18
75
20
63
46
71
61
27
77
47
43
50
70
32
66
4
59
60
48
42
85
57
37
55
94
81
86
44
69
72
28
23
84
97
14
30
53
83
25
80
56
29
24
3
87
39
16
12
49
9
15
40
6
7
52
19
22
10
11
33
82
5
21
13
8
2
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
37
1 -0.57
10 0.14
11 -0.29
12 0.14
13 0.3
14 0.62
15 0.12
16 0.09
17 -0.14
18 -0.14
19 -0.11
2 -0.28
20 0.54
21 -0.15
22 -0.15
23 -0.15
24 0.14
25 0.09
26 0.14
27 -0.15
28 -0.15
29 -0.01
3 -0.57
38 0.15
4 -0.73
43 0.37
44 0.37
45 0.15
46 0.15
47 0.15
48 0.15
5 -0.54
55 0.15
56 0.15
57 0.15
7 0.14
9 -0.28
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
9.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
5 2 25 27 28 29 rings
6 16 17 18 21 22 23 rings
6 6 7 8 9 10 11 rings
29
0
0
0
1
1
0
0
1
4