5377791
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32
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34
17
17
17
15
8
8
8
8
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
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13
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20
5
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34
1
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10
5
9
20
34
3
2
1
2
5
10
1
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-1.0975
-5.8437
-1.0342
2.242
0.6707
2.8927
2.7509
2.5424
-1.6173
-0.2383
2.6539
4.1368
-2.0834
-2.4309
3.3552
4.3733
-3.3955
-3.7428
-4.2251
0.0908
1.5781
3.0307
4.471
4.694
-2.0694
3.1878
4.4327
2.994
5.4351
4.026
3.8092
-3.7742
-4.3779
1.0813
-0.2164
1.176
-3.2737
0.0206
0.2927
1.5028
-0.6706
-0.7505
-0.2358
-0.6988
2.292
-0.9219
0.0057
-0.0498
3.624
-1.5663
0.4437
0.3882
0.6349
-1.9968
2.4545
1.7816
-1.5902
0.0169
-0.2365
4.2617
3.4788
4.145
-1.7794
-0.9108
-2.501
0.6369
0.5332
-2.392
2.4488
0.343
-0.3114
-0.919
-0.6392
-0.8506
0.4552
-2.1727
-0.237
-0.4838
0.3018
0.6102
1.0456
-1.3447
0.1412
1.9596
1.2262
-1.1642
0.1212
-0.5302
0.4189
1.1926
-0.1896
0.5379
-2.3528
1.0138
0.0112
-0.7518
2.1104
2.7651
2.0446
2.2277
-2.0344
-0.6987
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00520EFF00000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
35.8426
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
10.148
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
12119455 92 18187645774133513183
12166972 35 17989203712028322408
12403260 363 18340194229057701797
12507560 14 18339070485409064478
12592029 89 18262238811746560139
12616971 3 18343578534712120773
12633257 1 18412255143247501518
13140716 1 18335699485436747674
13533116 47 17894631426762082209
13583140 156 18042131006006762842
14178342 30 17461444916891999530
14466204 15 18121490263644664528
15295992 7 18113339708348616329
15342168 16 18339931536057769189
17349148 13 17917989477689664894
17804303 29 15430323473132830259
17980427 23 17702077310218162360
18186145 218 18342181059321918589
192875 21 18130791122650563640
20715895 44 18199464373044401545
21033648 29 17022888048128157933
23402539 116 15984520253044943791
23558518 356 17974290125145701062
23559900 14 17489597740100998910
345986 75 17826774959844187434
4340502 62 18341902844985410843
474 4 18131358500641134511
495365 180 18186522115698224936
5104073 3 18334581265469163345
633830 44 18202292385696261933
74978 22 18341056306361436246
9971528 1 17917431974107943214
9981440 41 17272834662087692362
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
397.57
9.54
2.81
1.78
3.8
0.77
-0.58
3.91
-1.93
-3.15
0.07
-0.44
-0.43
-0.9
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
765.733
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
245.6
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
1
18
21
86
58
8
80
95
35
33
28
10
19
57
7
54
23
92
16
41
34
37
40
50
31
93
12
48
81
13
53
60
63
89
55
52
76
49
62
29
61
77
88
30
24
79
90
27
64
71
36
39
26
42
85
11
14
78
91
59
4
44
72
75
15
32
66
43
70
38
3
9
74
56
46
20
82
87
5
69
17
51
83
45
2
94
6
47
84
22
68
73
25
65
67
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
22
1 -0.18
10 0.05
11 0.28
12 0.28
13 0.18
14 -0.15
17 -0.15
18 -0.15
19 0.18
2 -0.18
20 -0.01
25 0.15
3 -0.14
32 0.15
33 0.15
34 0.15
4 1.51
5 -0.35
6 -0.55
7 -0.55
8 -0.7
9 0.03
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
7
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
2
1 8 acceptor
6 9 13 14 17 18 19 rings
20
0
0
0
1
1
0
0
1
1