20801163
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
17
16
8
8
8
8
8
8
8
7
7
7
7
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
2
2
3
4
4
5
5
6
7
7
8
8
9
10
10
10
11
11
11
12
12
12
13
14
14
14
15
15
15
16
16
16
17
17
18
18
19
19
19
20
20
20
21
21
21
22
23
24
24
25
25
26
27
27
27
28
28
29
29
30
31
31
32
34
34
35
36
37
37
38
38
39
39
39
40
40
43
43
43
44
44
44
41
36
41
22
13
35
33
37
33
37
42
42
43
42
17
18
19
14
22
55
23
24
27
30
15
16
45
17
46
47
18
48
49
50
51
52
53
20
21
54
56
57
58
59
60
61
23
25
26
29
26
62
28
30
63
64
31
33
32
65
34
32
66
67
35
68
36
38
39
69
40
70
71
72
73
41
74
44
75
76
77
78
79
1
1
1
2
1
1
1
1
2
1
1
1
1
2
1
1
1
1
1
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
2
1
2
1
1
2
1
1
1
1
1
1
1
1
2
1
1
2
1
1
2
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
37
5
7
39
69
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
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
-9.0299
-6.9533
-1.196
-4.7478
4.0726
3.2702
6.0013
7.5012
7.4361
-0.6014
-0.0833
-0.8045
-3.7021
-0.4342
0.6651
-1.7677
0.706
-1.6454
-0.5325
0.5675
-1.8877
-0.5023
-0.0925
-0.149
1.0422
1.0199
-2.0648
1.8845
-0.498
-3.2186
1.5484
0.3751
3.1132
-3.9124
-4.8632
-5.8463
5.356
-6.0515
6.2578
-7.1317
-7.7112
7.0223
8.5875
9.0002
-0.5382
1.6434
0.4859
-2.1174
-2.534
1.0457
1.4742
-1.4493
-2.6352
-0.2948
0.4264
0.5051
1.5703
0.4812
-2.2849
-2.6315
-1.7989
1.8121
-2.0894
-2.1234
-1.4066
2.1844
0.132
-3.7389
5.2007
-5.4661
6.4248
5.7889
7.2382
-7.4623
9.4326
8.269
9.8306
9.3044
8.1599
-1.6258
-0.6726
1.4653
0.0431
-3.0418
-0.9247
-1.6594
-0.0538
-1.2979
5.4298
2.4369
-1.1338
0.2045
3.7925
4.7748
4.2029
4.9935
4.4402
5.6842
6.6966
6.1816
1.3389
0.0234
-2.1857
-0.2777
-1.6726
-1.2372
-2.5506
-3.5383
-1.0261
-3.9062
-4.3903
-2.0676
-1.9947
-1.2706
-1.7495
-2.7365
-3.0532
-3.9565
-3.1698
-1.9505
-1.0316
0.7152
1.7513
3.8302
4.418
5.7389
5.1277
3.4411
4.082
5.7581
3.4902
4.7855
4.7615
2.2853
7.5774
6.265
7.0532
6.9838
5.3815
6.5883
0.4265
-0.5637
-2.2402
-3.9304
-4.611
-5.4464
-3.0605
-2.4728
-3.8971
-4.2043
-4.8288
-3.797
-4.1041
0.0525
1.213
2.3586
1.2693
2.4107
-3.2805
-1.3842
3.2487
0.58
-0.5849
-1.0112
-0.4538
-0.2825
-2.2216
-0.5865
1.4894
1.894
1.4809
1.8489
1.4376
1.22
-0.0782
-0.2886
-2.0252
-2.3315
-2.5184
2.2379
1.7266
1.2946
1.0089
0.7284
2.6005
0.0451
1.2111
1.6732
-0.0462
0.5288
-0.5621
0.9274
0.2579
-0.6446
-1.1657
-1.0391
-1.0434
-1.9607
-2.2355
-1.1012
-0.8091
0.2147
2.9402
1.7818
1.9318
1.6979
1.4079
-0.586
-0.2297
-0.8026
-0.602
-2.5726
0.6245
-1.6821
-2.2503
-3.3648
-1.8857
-2.586
-3.5329
0.7239
3.4572
3.0398
1.654
-0.5769
0.4438
0.8922
-2.2193
-0.6952
0.0112
-1.51
-1.5005
-2.3967
-1.0262
-1.7317
-0.1561
1.1496
0.4559
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
013D668B0000002E
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
67.4581
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
60.989
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11093857 51 17693083485739943273
11828042 140 18337657711873316704
15705408 1 18339625846266018279
15803439 3 16753811963728303127
15979999 66 18411411847777743623
21344244 246 17985826162431443355
21716022 299 17845091943210749081
21792965 302 18412258424481514705
4017518 198 17623002809050454648
4046055 25 18343587308976910887
4066623 53 18411414024957202701
4353968 344 18267307517812800622
4394409 98 17687483664124173628
4567818 161 18196380436132816398
563151 97 17900842460880031994
57591035 28 18409161126064666901
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
850.21
20.81
9.97
2.87
11.42
21.68
-0.04
-22.1
-21.46
1.68
-5.13
-3.51
1.58
-0.11
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1799.266
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
481.3
Conformer
RMSD
7
2009.12.11
1.4
Diverse Conformer
ID List
6
2012.02.08
46
99
33
69
91
65
83
49
32
14
22
73
96
88
75
66
94
40
95
67
70
48
87
63
79
84
50
7
23
57
101
18
76
78
74
28
60
59
71
45
38
36
37
24
100
4
97
72
5
13
81
62
90
77
56
64
80
3
35
29
86
43
20
47
42
41
102
6
51
19
39
55
68
27
89
16
17
61
31
53
92
11
34
58
9
10
30
15
12
2
44
54
93
1
98
21
52
25
85
8
82
26
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
45
1 -0.12
10 -0.81
11 -0.73
12 0.05
13 -0.41
14 0.3
17 0.27
18 0.27
19 0.27
2 -0.08
22 0.71
23 -0.24
24 -0.15
25 -0.15
27 0.44
28 0.09
29 -0.15
3 -0.57
30 0.11
31 -0.15
32 -0.15
33 0.63
34 -0.15
35 0.14
36 0.04
37 0.56
38 -0.15
4 -0.02
40 -0.15
41 0.16
42 0.87
43 0.28
5 -0.43
55 0.37
6 -0.57
62 0.15
65 0.15
66 0.15
67 0.15
68 0.15
7 -0.43
70 0.15
74 0.15
8 -0.43
9 -0.57
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
15.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
12
1 10 cation
1 11 donor
1 12 cation
1 13 acceptor
1 3 acceptor
1 6 acceptor
3 19 20 21 hydrophobe
5 12 23 24 25 26 rings
5 2 36 38 40 41 rings
5 4 13 30 34 35 rings
6 10 14 15 16 17 18 rings
6 24 26 28 29 31 32 rings
44
1
0
1
0
0
0
0
1
2