69934456
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
8
8
8
8
8
8
8
8
8
8
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
2
2
3
3
4
4
5
6
7
7
8
8
9
10
11
11
11
12
12
15
15
15
16
16
16
19
19
20
20
21
21
22
22
23
24
25
25
26
26
27
28
29
29
29
30
30
30
12
18
11
17
14
42
13
41
14
13
23
29
24
30
18
17
12
13
31
14
32
17
19
22
18
20
21
24
34
23
33
26
35
25
36
27
28
28
38
27
37
39
40
44
45
46
43
47
48
1
1
1
1
1
1
1
1
2
2
1
1
1
1
2
2
1
1
1
1
1
1
2
1
1
2
1
1
1
1
1
2
1
2
1
2
2
1
1
1
1
1
1
1
1
1
1
1
1
11
2
13
12
31
2
1
12
1
14
11
32
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
1.5685
-1.0095
0.4799
0.8678
0.9607
-0.2358
1.6721
-2.9059
3.7323
-2.8559
-0.1525
1.0936
0.1446
0.8348
-3.1245
3.2826
-2.3427
2.9152
-2.642
2.2925
4.6182
-4.3416
2.6379
-3.3765
-5.0762
4.9636
3.9734
-4.5936
0.3271
-3.708
-0.6618
1.8589
1.2625
-1.7008
5.4044
-4.7297
6.0034
-6.0234
4.2487
-5.2146
1.0466
0.3319
-3.8092
0.19
-0.0094
-0.3068
-4.6783
-3.1829
-0.9562
-1.4025
-3.7118
-3.9126
-1.55
-2.066
3.7649
2.8778
-1.6208
-2.7483
-2.5347
-2.261
-2.7804
-2.4473
-0.395
0.6333
-1.6528
-0.7692
0.6632
1.5512
1.0328
-0.2716
2.8689
1.8449
0.91
2.3504
3.2685
1.9683
3.2894
4.0565
-3.432
-3.0028
1.2176
0.5849
0.3332
-1.0857
2.6617
1.0054
4.2935
2.8569
-4.0722
-3.8076
4.5227
2.5132
2.967
4.1338
3.8607
4.7734
0.2597
-0.2142
2.3645
-1.9663
2.8544
-2.6886
-0.9478
1.3998
0.6789
-0.4948
-0.3008
0.5428
-1.7703
2.0297
-0.2213
0.0451
-0.3278
0.3653
0.5489
-0.3054
0.0947
-0.8917
-0.6062
0.6487
-0.7916
-0.2062
-0.5564
-0.0216
-0.979
1.4575
0.0737
0.2774
-0.3369
1.088
0.3655
-1.4981
-0.1677
-1.3145
-0.7895
0.0121
-2.9176
3.3294
0.4716
-1.7396
0.0122
-1.2694
1.9262
2.0973
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
042B1D7800000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
90.9819
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
61.022
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10708813 3 18410015429050482613
11513181 2 17701258019278463501
11763715 3 16751013225599692166
12156800 1 16522780789055457612
12788726 201 17761788650774513717
12978246 48 18338519741452349585
13583140 156 17823141116985450947
13590594 115 17758676655417097066
14117953 113 18050840027257602157
14787075 74 17395002597283312763
15297060 5 17917997174144335841
17977149 70 17334791777140390350
21716022 299 15337450964466657775
21860390 5 18266743480477623462
23559900 14 17485357881852204679
245318 6 18042419082306600997
3493558 16 18129387011915820078
392239 28 17752775902875713939
469060 322 14347743426861046050
474 4 18260543433203047371
5081480 168 17126240904124989695
5895379 119 18342449374935676152
6287921 2 17913493441578843397
7288768 16 17678168506928331930
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
558.69
9.28
5.87
1.85
1.61
0.81
-0.47
9.05
0.38
-0.58
-0.05
0.14
-1.76
-2.48
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1188.511
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
308.2
Conformer
RMSD
7
2012.05.21
1
Diverse Conformer
ID List
6
2012.05.21
1
70
66
53
41
11
76
28
67
58
43
18
42
4
25
16
26
78
64
19
38
49
37
36
50
57
60
56
27
55
20
35
10
63
33
2
45
30
72
15
7
54
59
22
68
52
17
71
48
29
65
73
8
44
3
9
39
47
23
40
12
69
75
77
51
32
46
21
62
13
74
61
24
5
34
14
31
6
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
40
1 -0.43
10 -0.57
11 0.34
12 0.34
13 0.66
14 0.66
15 0.09
16 0.09
17 0.63
18 0.63
19 -0.15
2 -0.43
20 -0.15
21 -0.15
22 -0.15
23 0.08
24 0.08
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 0.28
3 -0.65
30 0.28
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.65
40 0.15
41 0.5
42 0.5
5 -0.57
6 -0.57
7 -0.36
8 -0.36
9 -0.57
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
11
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
12
1 10 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 3 5 14 anion
3 4 6 13 anion
6 15 19 22 24 25 28 rings
6 16 20 21 23 26 27 rings
30
2
2
0
0
0
0
0
1
1