4815184
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38
16
8
8
8
7
7
7
7
6
6
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
1
1
1
2
3
4
5
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11
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18
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21
9
14
12
19
22
9
10
12
9
13
19
22
36
22
37
38
16
23
24
12
13
15
17
18
19
25
20
26
27
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21
30
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33
21
34
35
1
1
2
2
2
1
1
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2
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1
1
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1
1
1
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1
1
1
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
14
1
18
19
25
3
1
2
5
10
1
2
3
4
5
6
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38
1.6135
-2.0647
3.1752
2.4089
-0.3506
-0.4946
2.0092
1.2741
0.1097
0.3626
-2.2613
-1.5628
-1.6946
2.5375
-3.4661
-0.0643
-2.351
3.9207
2.6177
-4.1089
-3.5521
1.9421
0.1513
1.4439
2.0142
-3.9163
0.1357
-1.137
0.4738
-1.9284
4.4913
3.8601
4.5023
-5.0437
-4.0526
1.5747
0.8939
1.1425
1.7269
1.5753
0.2639
-1.9932
1.6261
0.2052
-1.6003
-3.539
1.122
2.6684
0.1246
1.1745
-0.3189
0.1794
-0.4162
4.0538
-1.3158
0.4218
-0.3504
-1.4087
-1.8587
-2.3405
2.5548
2.5531
-0.5286
-0.0799
4.223
4.2047
4.8162
-1.6761
-0.5139
0.793
1.1365
-1.8314
-2.6319
-2.0183
-3.8064
-4.1887
-1.4875
2.0202
0.8069
2.3026
0.422
-1.4891
0.0351
1.0367
-0.8016
1.1658
0.2022
0.9733
-0.9942
-1.5249
0.6665
0.7268
-1.7255
-2.115
-0.1002
-0.0721
-1.267
1.2194
2.2355
1.0556
-2.1762
1.5963
-0.3356
0.8877
1.2988
-2.6605
-2.1334
-3.144
-1.5211
0.2845
-1.8426
-0.7829
0.1351
1.8048
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0049795000000003
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
51.3401
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
40.678
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11578080 2 18265029427670807797
11582403 64 11190833964662797316
12553582 1 18343585161609385495
12788726 201 18267313027748893249
128993 33 11742684760645424266
13149001 5 17831599921551115492
13583140 156 18190485881730446769
13911987 19 16880225405407250556
14787075 74 18126564754941674956
15375462 189 18411135874638645847
16752209 62 18059860524189598493
16945 1 18040441017922149476
18981168 100 14548147936695384298
20567600 347 17049064387522113877
20600515 1 17632007654066043511
21033648 29 16271929277384940123
21731516 1 18341885286314813055
22112679 90 18271252633566057985
2255824 54 18053382385998670421
23419403 2 16598646988266412576
23559900 14 17274834557479334541
23598294 1 18058745588833225717
238 59 17822857622524719659
2748010 2 17126249747900670821
35225 105 17485924129796904633
3759504 43 16826700302825403641
392239 28 18126259030621472266
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
419.07
6.12
3.57
2.07
2.13
1.17
-0.04
-3.09
1.83
-1.17
-2.28
-0.97
-0.46
-1.93
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
870.268
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
240.5
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
3
55
38
68
66
30
27
47
60
75
74
70
71
5
59
42
77
52
26
64
58
81
16
49
35
8
50
41
6
19
22
48
37
40
18
14
10
54
69
65
57
11
56
53
31
2
25
45
1
73
32
15
17
9
28
4
61
63
51
23
80
76
46
44
34
67
29
13
78
72
79
39
24
43
36
7
12
33
62
20
21
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
27
1 -0.37
10 0.3
11 0.09
12 0.54
13 0.18
14 0.29
15 -0.15
17 -0.15
19 0.57
2 -0.57
20 -0.15
21 -0.15
22 0.69
26 0.15
3 -0.57
30 0.15
34 0.15
35 0.15
36 0.37
37 0.37
38 0.37
4 -0.57
5 -0.42
6 -0.63
7 -0.49
8 -0.8
9 0.65
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
8
1 18 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 7 donor
1 8 donor
6 11 13 15 17 20 21 rings
6 5 6 9 11 12 13 rings
22
1
0
1
0
0
0
0
1
5