6427794
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
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
1
1
1
1
1
1
1
1
1
1
1
2
2
3
4
4
4
4
5
5
5
6
6
6
7
7
7
8
8
8
9
9
9
10
10
10
11
11
12
12
12
13
13
13
15
15
15
11
36
14
15
14
5
6
16
17
7
18
19
8
20
21
9
22
23
10
24
25
11
26
27
12
28
29
13
30
14
31
32
33
34
35
37
38
39
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
11
1
9
13
30
3
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
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
-6.332
6.2432
5.2712
-1.1668
-2.3937
0.1293
-3.7211
1.357
-4.9487
2.6538
-6.2587
3.9001
-7.4659
5.1909
7.5414
-1.1747
-1.2149
-2.3817
-2.3341
0.1844
0.1255
-3.7294
-3.7766
1.3526
1.3141
-4.9291
-4.8904
2.6649
2.6832
-6.2774
3.9046
3.8829
-7.4997
-7.4494
-8.3947
-7.1608
8.287
7.6672
7.6876
1.1959
0.6982
-1.3402
0.4269
-0.4672
-0.3568
0.2646
0.5433
-0.6379
-0.2502
0.1285
0.6162
-0.7798
-0.149
0.1075
0.8493
1.2675
-0.8864
-1.3151
-1.1825
-0.8012
0.6942
1.105
1.0038
1.3569
-1.0572
-1.4759
-0.7011
-1.0811
0.563
1.0395
1.4364
-1.1782
-1.6168
-0.2186
1.6768
0.8856
-0.6825
-0.2876
0.6789
-0.1292
0.3403
-0.1922
-0.0003
0.0284
-0.2221
-0.1256
-0.0514
0.063
-0.2623
-0.1184
-0.0711
0.0735
-0.0114
-1.2042
0.5103
1.0135
-0.6939
-0.6913
1.0312
-1.2315
0.4802
-1.1209
0.6085
0.9626
-0.756
1.0633
-0.6531
-1.2681
-1.1294
0.6083
0.9489
-0.7757
-0.2198
0.5133
-0.195
-0.758
0.9985
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0062149200000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
8.026
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
15.223
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10968037 39 18186801387915836231
11315181 36 18410294727485706225
12091667 2 16515401872675594559
13533116 47 18272649000971165026
1420 363 16298107575178390721
14251764 18 18410856559639789574
14251764 46 18410292518775231087
17834076 25 18410573993746660493
18006028 8 18273213105769479441
20281389 69 18410854361044289233
20621476 8 18187645765448366797
21315763 28 18342457058352658329
22224240 67 17676203598103217738
23035841 295 17894629258083178795
23402539 116 17989483035516555061
23521765 1 18341894099423985676
23536379 177 18412262826748821795
33684 2 18259701203323041135
42788 4 18412825794140639941
4463277 17 18412262839312288433
57583515 80 18130791165895369099
8209 1 18334857225080078884
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
291.09
23.54
0.95
0.64
0.2
0.04
0
0.76
0.65
0.17
0.07
0.2
-0.03
-0.45
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
532.787
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
185.3
Conformer
RMSD
7
2009.12.11
1.2
Diverse Conformer
ID List
6
2012.02.08
1
27
6
73
16
91
46
57
74
5
52
96
24
58
4
41
8
2
80
25
69
9
3
75
34
18
61
17
20
60
33
39
11
22
45
10
31
85
13
77
47
12
30
21
15
37
79
95
7
78
26
42
71
40
23
72
82
81
51
28
90
29
32
87
88
66
93
92
67
94
14
84
63
36
44
56
86
55
48
43
89
83
38
50
76
35
54
97
19
62
68
59
49
53
65
70
64
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
8
1 -0.68
11 0.28
12 0.06
14 0.66
15 0.28
2 -0.43
3 -0.57
36 0.4
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
10
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
3
1 1 acceptor
1 1 donor
1 3 acceptor
15
1
0
1
0
0
0
0
1
1