5368397
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
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
8
8
8
8
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
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
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
1
1
1
2
2
3
4
5
5
5
5
6
6
6
6
7
7
7
8
8
8
9
9
10
10
11
11
12
12
13
13
13
14
14
14
15
15
15
16
16
16
17
17
18
18
21
21
22
22
23
23
23
24
24
24
25
25
26
26
27
27
28
28
29
29
29
30
30
30
31
31
32
32
33
33
34
34
35
35
36
36
37
37
38
38
39
39
39
40
40
40
41
41
42
42
43
43
44
11
71
12
72
19
20
7
9
13
14
8
10
15
16
11
45
46
12
47
48
17
21
18
22
19
49
20
50
51
52
53
54
55
56
57
58
59
60
61
62
19
23
20
24
25
63
26
64
65
66
67
68
69
70
27
73
28
74
29
31
30
32
75
76
77
78
79
80
33
81
34
82
35
83
36
84
37
85
38
86
39
41
40
42
89
90
91
92
93
94
43
87
44
88
44
95
96
1
1
1
1
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
2
1
1
1
1
1
1
1
1
1
1
1
1
2
1
2
1
1
1
1
1
1
1
1
1
1
2
1
2
1
1
1
1
1
1
2
1
2
1
1
1
1
1
1
1
1
1
1
2
1
1
11
1
7
19
49
3
1
12
2
8
20
50
3
1
21
9
63
25
73
27
2
1
22
10
64
26
74
28
2
1
27
25
29
31
81
33
2
1
28
26
30
32
82
34
2
1
33
31
83
35
85
37
2
1
34
32
84
36
86
38
2
1
37
35
39
41
87
43
2
1
38
36
40
42
88
44
2
1
43
41
95
44
96
42
2
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
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
15.2281
-15.4556
13.1061
-13.415
12.8778
-12.8246
13.9113
-13.9674
11.7313
-11.7358
14.306
-14.4335
12.3779
13.5774
-12.2818
-13.3978
11.8041
-11.9238
13.0727
-13.2685
10.5367
-10.4627
10.732
-10.9149
9.2932
-9.2761
8.0458
-7.959
8.1468
-7.9178
6.8212
-6.7894
5.5224
-5.4384
4.3527
-4.3516
3.0097
-2.9564
2.9153
-2.6873
1.9494
-1.909
0.5421
-0.4938
13.5003
14.8089
-14.8196
-13.6336
14.783
-14.8393
13.2188
11.7314
11.8104
14.4682
13.8934
12.9203
-13.0915
-11.5484
-11.7989
-14.253
-13.7357
-12.6548
10.7017
-10.5191
11.1747
10.0858
10.1292
-10.1938
-11.4064
-10.3909
15.5225
-15.7895
9.139
-9.2284
7.2102
8.7299
8.6574
-8.3975
-8.4632
-6.9338
6.7772
-6.8445
5.4932
-5.3001
4.3874
-4.4909
2.1321
-2.1251
3.3959
1.8919
3.4045
-3.1831
-3.0869
-1.6461
0.2992
-0.2162
-2.1908
1.585
-2.861
2.5122
0.6676
-1.0385
-0.458
-0.032
0.1731
-0.4029
-1.1596
0.663
1.0949
1.8768
-1.4535
-2.2931
-0.948
0.7267
-1.7583
1.4031
1.0026
-1.1059
-1.4998
1.4116
0.4966
-0.4773
1.2612
-1.1147
2.7675
-2.6257
0.6922
-0.4391
1.3357
-0.9706
0.6747
-0.1794
1.2631
-0.6202
2.7681
-2.1055
0.4265
0.2318
0.7782
-0.0783
-1.2022
-0.066
-0.5281
0.7294
-0.4791
-0.0414
1.3488
1.9784
0.2899
2.1727
1.6571
2.7526
-1.8112
-2.2647
-0.6094
-2.6948
-2.0768
-3.0955
2.075
-2.1885
-1.9897
-0.7282
-2.2482
0.7228
1.8794
2.2017
-2.581
1.9676
-0.5771
0.6041
3.3202
3.0891
3.1223
-3.0037
-3.0226
-3.0903
-0.3978
0.6503
2.4165
-2.0422
-0.4149
0.9011
-0.6485
1.3005
3.1771
3.1479
3.1889
-2.5717
-2.5611
-2.4169
1.8364
-1.1264
0.1719
0.2274
-1.3188
-1.2393
0.9045
0.8797
1.1462
1.1527
-0.0058
-0.0136
-0.1364
-0.1094
2.3069
0.2452
2.2698
0.184
-0.7629
-0.7377
-0.7725
-0.7256
0.0019
-0.0284
-1.6678
-1.6241
-0.0059
-0.0191
-0.005
-0.0291
-0.0304
-0.043
-0.0131
-0.0191
-0.0134
-0.0274
-0.0219
-0.0158
-0.0045
-0.026
0.0041
-0.0188
-0.017
-0.0132
-0.0083
-0.0212
1.8449
1.6434
1.6366
1.8736
-0.8485
-0.842
2.9631
2.2624
2.7886
0.8115
-0.7805
0.2019
2.9168
2.2004
2.7759
0.7397
-0.8354
0.1163
-0.0146
-0.0757
-2.5433
-2.0943
-1.1441
-2.072
-2.4856
-1.0774
-0.6688
-0.602
0.0682
0.081
-0.0869
-0.9018
0.8729
-0.9536
0.822
-0.0046
-0.0122
-0.0053
0.0094
-0.0519
-0.038
0.0024
-0.0321
-0.003
0.8999
0.0009
-0.8816
0.8414
-0.9326
0.0465
0.0149
-0.0491
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0051EA4D00000030
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
116.8084
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
71.065
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
12013929 2 18407759256917327081
12559415 86 17313378998510890725
12559415 90 17489871527097007089
14251920 1 18410573993741392233
14251920 17 9151175350664989814
15343295 29 18410853262529329981
16728433 110 17418091053735465232
21026386 74 17531817983116131124
21057603 130 11527943453505314097
22082593 10 16630531739394175520
3092352 35 16805324427640912571
3991529 128 13262396661477783833
54131252 152 17917990599821114919
57303763 39 11819283274210213073
57828716 42 9583516526153490357
9663363 56 16774080686917311697
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
882.02
103.46
2.49
1.19
8.06
0.15
0.33
13.13
6.41
-1.71
-0.45
-0.2
0.11
5.81
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1808.659
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
506.5
Conformer
RMSD
7
2009.12.11
1.2
Diverse Conformer
ID List
6
2012.02.08
48
10
19
18
49
34
2
22
1
38
51
46
33
32
53
29
28
24
4
26
30
52
5
39
42
3
45
43
17
11
21
35
41
27
16
20
44
8
40
36
50
12
15
25
31
9
23
37
6
14
47
13
7
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
54
1 -0.68
10 -0.14
11 0.34
12 0.34
17 -0.12
18 -0.12
19 0.49
2 -0.68
20 0.49
21 -0.15
22 -0.15
23 0.14
24 0.14
25 -0.15
26 -0.15
27 -0.14
28 -0.14
29 0.14
3 -0.57
30 0.14
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 -0.15
37 -0.14
38 -0.14
39 0.14
4 -0.57
40 0.14
41 -0.15
42 -0.15
43 -0.15
44 -0.15
5 0.14
6 0.14
63 0.15
64 0.15
71 0.4
72 0.4
73 0.15
74 0.15
81 0.15
82 0.15
83 0.15
84 0.15
85 0.15
86 0.15
87 0.15
88 0.15
9 -0.14
95 0.15
96 0.15
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
11.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
14
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 29 hydrophobe
1 3 acceptor
1 30 hydrophobe
1 39 hydrophobe
1 4 acceptor
1 40 hydrophobe
3 5 13 14 hydrophobe
3 6 15 16 hydrophobe
6 5 7 9 11 17 19 rings
6 6 8 10 12 18 20 rings
44
2
0
2
9
9
0
0
1
78